Entering Gaussian System, Link 0=/share/apps/Gaussian/g09/g09 Initial command: /share/apps/Gaussian/g09/l1.exe "/state/partition1/Gau-49678.inp" -scrdir="/state/partition1/" Entering Link 1 = /share/apps/Gaussian/g09/l1.exe PID= 49679. 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-Mar-2017 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=16GB %chk=dipp2as2sn.chk -------------------------------- #p opt b97d/gen/auto pseudo=read -------------------------------- 1/14=-1,18=20,19=15,26=3,38=1/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,25=1,30=1,71=1,74=-42,82=28/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-42,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; Leave Link 1 at Wed Mar 8 11:17:10 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l101.exe) ---------- dipp2as2sn ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Sn 11.5831 4.5523 3.5297 As 9.8983 4.0847 5.5314 As 12.9402 6.2968 5.0177 C 8.9816 2.3318 5.2807 C 9.6631 1.165 4.884 C 8.9513 -0.0272 4.7767 H 9.3922 -0.8084 4.4631 C 7.6181 -0.0923 5.1194 H 7.1452 -0.9128 5.0337 C 6.9736 1.0254 5.5833 H 6.0626 0.964 5.842 C 7.6265 2.2453 5.6827 C 11.1527 1.1116 4.5698 H 11.5448 1.9967 4.8171 C 11.8755 0.0368 5.3974 H 11.73 0.2062 6.3511 H 12.8359 0.0641 5.2018 H 11.5202 -0.848 5.1647 C 11.4136 0.8941 3.0794 H 11.0348 0.0326 2.803 H 12.3799 0.8941 2.9129 H 10.9949 1.6158 2.5654 C 6.8846 3.4204 6.3091 H 7.2833 4.263 5.947 C 5.3842 3.4554 6.0262 H 5.2347 3.4361 5.058 H 4.9997 4.2746 6.3996 H 4.9561 2.6757 6.4384 C 7.1215 3.401 7.8108 H 6.7241 2.5915 8.1939 H 6.7086 4.1923 8.2166 H 8.0852 3.408 7.9886 C 8.9478 5.3585 4.2856 C 8.4418 5.0325 3.0041 C 7.7701 6.0262 2.2797 H 7.4032 5.8086 1.4306 C 7.6283 7.3015 2.7561 H 7.1578 7.9528 2.2485 C 8.1715 7.6299 3.9733 H 8.088 8.5221 4.2901 C 8.8418 6.6992 4.7547 C 8.5331 3.6715 2.3445 H 9.1414 3.106 2.9016 C 7.1663 2.9768 2.3019 H 6.8052 2.9096 3.2103 H 7.2673 2.0779 1.9236 H 6.5517 3.4983 1.7426 C 9.1149 3.7225 0.933 H 8.5241 4.2502 0.3556 H 9.1907 2.812 0.5771 H 10.0018 4.1389 0.9602 C 9.3777 7.1484 6.1105 H 10.0886 6.5019 6.3867 C 10.0043 8.5423 6.078 H 10.7133 8.5649 5.4023 H 10.3816 8.751 6.9573 H 9.3165 9.2031 5.8517 C 8.2617 7.0856 7.1513 H 7.5111 7.6445 6.8603 H 8.5979 7.4132 8.0113 H 7.9594 6.1583 7.2515 C 13.9205 7.5379 3.8013 C 13.2803 8.1514 2.7084 C 14.0218 9.0123 1.8977 H 13.6098 9.4115 1.1412 C 15.3305 9.2944 2.1709 H 15.8262 9.8562 1.5874 C 15.9305 8.7659 3.2895 H 16.8288 8.9992 3.49 C 15.2474 7.8933 4.1345 C 11.8294 7.9312 2.3266 H 11.4037 7.3762 3.0422 C 11.0515 9.253 2.2275 H 11.1407 9.748 3.0681 H 10.1048 9.0632 2.0578 H 11.4141 9.7908 1.492 C 11.7138 7.1652 1.0022 H 12.0447 7.7267 0.27 H 10.7739 6.9362 0.8373 H 12.2465 6.3445 1.0507 C 15.906 7.4136 5.4275 H 15.605 6.4762 5.6027 C 17.4422 7.4273 5.391 H 17.7545 6.933 4.6053 H 17.7912 7.0045 6.2024 H 17.7596 8.3535 5.3425 C 15.4299 8.2934 6.5904 H 15.7633 9.2067 6.4675 H 15.7717 7.9313 7.4342 H 14.4507 8.3038 6.613 C 13.9341 4.5445 4.9784 C 14.5447 3.9513 3.8369 C 15.0663 2.659 3.9377 H 15.484 2.2657 3.1796 C 14.9863 1.9464 5.1032 H 15.3436 1.0673 5.1501 C 14.3864 2.5073 6.2089 H 14.3348 2.0014 7.0107 C 13.8584 3.7843 6.1869 C 14.7848 4.6822 2.5183 H 14.2246 5.5102 2.5152 C 16.2596 5.1016 2.4328 H 16.5016 5.6065 3.2362 H 16.3932 5.6627 1.6407 H 16.8221 4.3017 2.3665 C 14.4211 3.8582 1.2851 H 15.0352 3.0987 1.2075 H 14.4936 4.4202 0.4849 H 13.5027 3.5287 1.3708 C 13.2916 4.3271 7.4858 H 12.7412 5.1323 7.2661 C 12.397 3.3383 8.223 H 11.7031 3.0086 7.6152 H 11.9745 3.7858 8.986 H 12.9361 2.586 8.5431 C 14.4277 4.774 8.3863 H 15.0172 4.013 8.5706 H 14.063 5.1164 9.2285 H 14.9393 5.4818 7.9401 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 75 75 12 12 12 1 12 1 12 AtmWgt= 117.9018000 74.9215955 74.9215955 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 NucSpn= 0 3 3 0 0 0 1 0 1 0 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 31.4000000 31.4000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.0000000 1.4394700 1.4394700 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 AtZNuc= 50.0000000 33.0000000 33.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 1 12 12 1 12 1 1 1 12 1 AtmWgt= 1.0078250 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 0 0 1 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 21 22 23 24 25 26 27 28 29 30 IAtWgt= 1 1 12 1 12 1 1 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 1 0 1 1 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 1.0000000 1.0000000 6.0000000 1.0000000 Atom 31 32 33 34 35 36 37 38 39 40 IAtWgt= 1 1 12 12 12 1 12 1 12 1 AtmWgt= 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 NucSpn= 1 1 0 0 0 1 0 1 0 1 AtZEff= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 2.7928460 2.7928460 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 AtZNuc= 1.0000000 1.0000000 6.0000000 6.0000000 6.0000000 1.0000000 6.0000000 1.0000000 6.0000000 1.0000000 Atom 41 42 43 44 45 46 47 48 49 50 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 51 52 53 54 55 56 57 58 59 60 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 61 62 63 64 65 66 67 68 69 70 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 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 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 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= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 Wed Mar 8 11:17:11 2017, MaxMem= 2147483648 cpu: 4.5 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.6578 estimate D2E/DX2 ! ! R2 R(1,3) 2.6644 estimate D2E/DX2 ! ! R3 R(2,4) 1.994 estimate D2E/DX2 ! ! R4 R(2,33) 2.0194 estimate D2E/DX2 ! ! R5 R(3,62) 1.9952 estimate D2E/DX2 ! ! R6 R(3,91) 2.0149 estimate D2E/DX2 ! ! R7 R(4,5) 1.4083 estimate D2E/DX2 ! ! R8 R(4,12) 1.4161 estimate D2E/DX2 ! ! R9 R(5,6) 1.3927 estimate D2E/DX2 ! ! R10 R(5,13) 1.5233 estimate D2E/DX2 ! ! R11 R(6,7) 0.9503 estimate D2E/DX2 ! ! R12 R(6,8) 1.3781 estimate D2E/DX2 ! ! R13 R(8,9) 0.9509 estimate D2E/DX2 ! ! R14 R(8,10) 1.3711 estimate D2E/DX2 ! ! R15 R(10,11) 0.949 estimate D2E/DX2 ! ! R16 R(10,12) 1.3872 estimate D2E/DX2 ! ! R17 R(12,23) 1.5244 estimate D2E/DX2 ! ! R18 R(13,14) 0.9992 estimate D2E/DX2 ! ! R19 R(13,15) 1.5371 estimate D2E/DX2 ! ! R20 R(13,19) 1.5286 estimate D2E/DX2 ! ! R21 R(15,16) 0.9795 estimate D2E/DX2 ! ! R22 R(15,17) 0.9805 estimate D2E/DX2 ! ! R23 R(15,18) 0.9815 estimate D2E/DX2 ! ! R24 R(19,20) 0.9809 estimate D2E/DX2 ! ! R25 R(19,21) 0.9805 estimate D2E/DX2 ! ! R26 R(19,22) 0.98 estimate D2E/DX2 ! ! R27 R(23,24) 1.0 estimate D2E/DX2 ! ! R28 R(23,25) 1.5272 estimate D2E/DX2 ! ! R29 R(23,29) 1.5204 estimate D2E/DX2 ! ! R30 R(25,26) 0.9799 estimate D2E/DX2 ! ! R31 R(25,27) 0.979 estimate D2E/DX2 ! ! R32 R(25,28) 0.9804 estimate D2E/DX2 ! ! R33 R(29,30) 0.9798 estimate D2E/DX2 ! ! R34 R(29,31) 0.9805 estimate D2E/DX2 ! ! R35 R(29,32) 0.98 estimate D2E/DX2 ! ! R36 R(33,34) 1.4158 estimate D2E/DX2 ! ! R37 R(33,41) 1.4243 estimate D2E/DX2 ! ! R38 R(34,35) 1.4012 estimate D2E/DX2 ! ! R39 R(34,42) 1.5152 estimate D2E/DX2 ! ! R40 R(35,36) 0.9502 estimate D2E/DX2 ! ! R41 R(35,37) 1.3687 estimate D2E/DX2 ! ! R42 R(37,38) 0.9504 estimate D2E/DX2 ! ! R43 R(37,39) 1.3728 estimate D2E/DX2 ! ! R44 R(39,40) 0.9505 estimate D2E/DX2 ! ! R45 R(39,41) 1.3878 estimate D2E/DX2 ! ! R46 R(41,52) 1.5255 estimate D2E/DX2 ! ! R47 R(42,43) 1.0001 estimate D2E/DX2 ! ! R48 R(42,44) 1.5338 estimate D2E/DX2 ! ! R49 R(42,48) 1.5276 estimate D2E/DX2 ! ! R50 R(44,45) 0.9798 estimate D2E/DX2 ! ! R51 R(44,46) 0.9805 estimate D2E/DX2 ! ! R52 R(44,47) 0.9811 estimate D2E/DX2 ! ! R53 R(48,49) 0.9803 estimate D2E/DX2 ! ! R54 R(48,50) 0.9805 estimate D2E/DX2 ! ! R55 R(48,51) 0.9802 estimate D2E/DX2 ! ! R56 R(52,53) 0.9998 estimate D2E/DX2 ! ! R57 R(52,54) 1.5286 estimate D2E/DX2 ! ! R58 R(52,58) 1.5273 estimate D2E/DX2 ! ! R59 R(54,55) 0.9797 estimate D2E/DX2 ! ! R60 R(54,56) 0.9793 estimate D2E/DX2 ! ! R61 R(54,57) 0.9803 estimate D2E/DX2 ! ! R62 R(58,59) 0.98 estimate D2E/DX2 ! ! R63 R(58,60) 0.9798 estimate D2E/DX2 ! ! R64 R(58,61) 0.9805 estimate D2E/DX2 ! ! R65 R(62,63) 1.4074 estimate D2E/DX2 ! ! R66 R(62,70) 1.4135 estimate D2E/DX2 ! ! R67 R(63,64) 1.3958 estimate D2E/DX2 ! ! R68 R(63,71) 1.5164 estimate D2E/DX2 ! ! R69 R(64,65) 0.9494 estimate D2E/DX2 ! ! R70 R(64,66) 1.3664 estimate D2E/DX2 ! ! R71 R(66,67) 0.9496 estimate D2E/DX2 ! ! R72 R(66,68) 1.375 estimate D2E/DX2 ! ! R73 R(68,69) 0.9495 estimate D2E/DX2 ! ! R74 R(68,70) 1.3936 estimate D2E/DX2 ! ! R75 R(70,81) 1.5283 estimate D2E/DX2 ! ! R76 R(71,72) 1.0007 estimate D2E/DX2 ! ! R77 R(71,73) 1.5369 estimate D2E/DX2 ! ! R78 R(71,77) 1.5343 estimate D2E/DX2 ! ! R79 R(73,74) 0.9796 estimate D2E/DX2 ! ! R80 R(73,75) 0.9803 estimate D2E/DX2 ! ! R81 R(73,76) 0.9806 estimate D2E/DX2 ! ! R82 R(77,78) 0.9803 estimate D2E/DX2 ! ! R83 R(77,79) 0.9813 estimate D2E/DX2 ! ! R84 R(77,80) 0.9796 estimate D2E/DX2 ! ! R85 R(81,82) 1.0 estimate D2E/DX2 ! ! R86 R(81,83) 1.5367 estimate D2E/DX2 ! ! R87 R(81,87) 1.534 estimate D2E/DX2 ! ! R88 R(83,84) 0.9794 estimate D2E/DX2 ! ! R89 R(83,85) 0.9793 estimate D2E/DX2 ! ! R90 R(83,86) 0.9803 estimate D2E/DX2 ! ! R91 R(87,88) 0.98 estimate D2E/DX2 ! ! R92 R(87,89) 0.9798 estimate D2E/DX2 ! ! R93 R(87,90) 0.9795 estimate D2E/DX2 ! ! R94 R(91,92) 1.424 estimate D2E/DX2 ! ! R95 R(91,99) 1.4297 estimate D2E/DX2 ! ! R96 R(92,93) 1.3972 estimate D2E/DX2 ! ! R97 R(92,100) 1.5266 estimate D2E/DX2 ! ! R98 R(93,94) 0.9507 estimate D2E/DX2 ! ! R99 R(93,95) 1.3684 estimate D2E/DX2 ! ! R100 R(95,96) 0.9501 estimate D2E/DX2 ! ! R101 R(95,97) 1.3773 estimate D2E/DX2 ! ! R102 R(97,98) 0.9495 estimate D2E/DX2 ! ! R103 R(97,99) 1.382 estimate D2E/DX2 ! ! R104 R(99,110) 1.5176 estimate D2E/DX2 ! ! R105 R(100,101) 0.9997 estimate D2E/DX2 ! ! R106 R(100,102) 1.5357 estimate D2E/DX2 ! ! R107 R(100,106) 1.5271 estimate D2E/DX2 ! ! R108 R(102,103) 0.9793 estimate D2E/DX2 ! ! R109 R(102,104) 0.9798 estimate D2E/DX2 ! ! R110 R(102,105) 0.9801 estimate D2E/DX2 ! ! R111 R(106,107) 0.9798 estimate D2E/DX2 ! ! R112 R(106,108) 0.9805 estimate D2E/DX2 ! ! R113 R(106,109) 0.9795 estimate D2E/DX2 ! ! R114 R(110,111) 0.9998 estimate D2E/DX2 ! ! R115 R(110,112) 1.5236 estimate D2E/DX2 ! ! R116 R(110,116) 1.517 estimate D2E/DX2 ! ! R117 R(112,113) 0.9796 estimate D2E/DX2 ! ! R118 R(112,114) 0.9803 estimate D2E/DX2 ! ! R119 R(112,115) 0.9793 estimate D2E/DX2 ! ! R120 R(116,117) 0.9801 estimate D2E/DX2 ! ! R121 R(116,118) 0.9796 estimate D2E/DX2 ! ! R122 R(116,119) 0.9807 estimate D2E/DX2 ! ! A1 A(2,1,3) 91.0004 estimate D2E/DX2 ! ! A2 A(1,2,4) 110.5732 estimate D2E/DX2 ! ! A3 A(1,2,33) 73.9052 estimate D2E/DX2 ! ! A4 A(4,2,33) 105.1036 estimate D2E/DX2 ! ! A5 A(1,3,62) 108.4844 estimate D2E/DX2 ! ! A6 A(1,3,91) 70.7889 estimate D2E/DX2 ! ! A7 A(62,3,91) 106.6612 estimate D2E/DX2 ! ! A8 A(2,4,5) 122.7726 estimate D2E/DX2 ! ! A9 A(2,4,12) 117.2541 estimate D2E/DX2 ! ! A10 A(5,4,12) 119.5005 estimate D2E/DX2 ! ! A11 A(4,5,6) 118.9232 estimate D2E/DX2 ! ! A12 A(4,5,13) 124.0809 estimate D2E/DX2 ! ! A13 A(6,5,13) 116.9938 estimate D2E/DX2 ! ! A14 A(5,6,7) 119.4745 estimate D2E/DX2 ! ! A15 A(5,6,8) 121.047 estimate D2E/DX2 ! ! A16 A(7,6,8) 119.4784 estimate D2E/DX2 ! ! A17 A(6,8,9) 119.9653 estimate D2E/DX2 ! ! A18 A(6,8,10) 120.0259 estimate D2E/DX2 ! ! A19 A(9,8,10) 120.0088 estimate D2E/DX2 ! ! A20 A(8,10,11) 119.3889 estimate D2E/DX2 ! ! A21 A(8,10,12) 121.3248 estimate D2E/DX2 ! ! A22 A(11,10,12) 119.2863 estimate D2E/DX2 ! ! A23 A(4,12,10) 118.9311 estimate D2E/DX2 ! ! A24 A(4,12,23) 122.3638 estimate D2E/DX2 ! ! A25 A(10,12,23) 118.5738 estimate D2E/DX2 ! ! A26 A(5,13,14) 107.5563 estimate D2E/DX2 ! ! A27 A(5,13,15) 111.9191 estimate D2E/DX2 ! ! A28 A(5,13,19) 111.9003 estimate D2E/DX2 ! ! A29 A(14,13,15) 107.5555 estimate D2E/DX2 ! ! A30 A(14,13,19) 107.4808 estimate D2E/DX2 ! ! A31 A(15,13,19) 110.1949 estimate D2E/DX2 ! ! A32 A(13,15,16) 109.4791 estimate D2E/DX2 ! ! A33 A(13,15,17) 109.4952 estimate D2E/DX2 ! ! A34 A(13,15,18) 109.4203 estimate D2E/DX2 ! ! A35 A(16,15,17) 109.5679 estimate D2E/DX2 ! ! A36 A(16,15,18) 109.4504 estimate D2E/DX2 ! ! A37 A(17,15,18) 109.4142 estimate D2E/DX2 ! ! A38 A(13,19,20) 109.5001 estimate D2E/DX2 ! ! A39 A(13,19,21) 109.497 estimate D2E/DX2 ! ! A40 A(13,19,22) 109.4923 estimate D2E/DX2 ! ! A41 A(20,19,21) 109.435 estimate D2E/DX2 ! ! A42 A(20,19,22) 109.5134 estimate D2E/DX2 ! ! A43 A(21,19,22) 109.3894 estimate D2E/DX2 ! ! A44 A(12,23,24) 107.8602 estimate D2E/DX2 ! ! A45 A(12,23,25) 114.8152 estimate D2E/DX2 ! ! A46 A(12,23,29) 108.6753 estimate D2E/DX2 ! ! A47 A(24,23,25) 107.7763 estimate D2E/DX2 ! ! A48 A(24,23,29) 107.8344 estimate D2E/DX2 ! ! A49 A(25,23,29) 109.6533 estimate D2E/DX2 ! ! A50 A(23,25,26) 109.4188 estimate D2E/DX2 ! ! A51 A(23,25,27) 109.5352 estimate D2E/DX2 ! ! A52 A(23,25,28) 109.4443 estimate D2E/DX2 ! ! A53 A(26,25,27) 109.4779 estimate D2E/DX2 ! ! A54 A(26,25,28) 109.4608 estimate D2E/DX2 ! ! A55 A(27,25,28) 109.4902 estimate D2E/DX2 ! ! A56 A(23,29,30) 109.4837 estimate D2E/DX2 ! ! A57 A(23,29,31) 109.4436 estimate D2E/DX2 ! ! A58 A(23,29,32) 109.4105 estimate D2E/DX2 ! ! A59 A(30,29,31) 109.5214 estimate D2E/DX2 ! ! A60 A(30,29,32) 109.5007 estimate D2E/DX2 ! ! A61 A(31,29,32) 109.4674 estimate D2E/DX2 ! ! A62 A(2,33,34) 125.5463 estimate D2E/DX2 ! ! A63 A(2,33,41) 115.1877 estimate D2E/DX2 ! ! A64 A(34,33,41) 119.2245 estimate D2E/DX2 ! ! A65 A(33,34,35) 118.4224 estimate D2E/DX2 ! ! A66 A(33,34,42) 125.4029 estimate D2E/DX2 ! ! A67 A(35,34,42) 116.1577 estimate D2E/DX2 ! ! A68 A(34,35,36) 118.9901 estimate D2E/DX2 ! ! A69 A(34,35,37) 122.0381 estimate D2E/DX2 ! ! A70 A(36,35,37) 118.9717 estimate D2E/DX2 ! ! A71 A(35,37,38) 120.2591 estimate D2E/DX2 ! ! A72 A(35,37,39) 119.3743 estimate D2E/DX2 ! ! A73 A(38,37,39) 120.3666 estimate D2E/DX2 ! ! A74 A(37,39,40) 119.035 estimate D2E/DX2 ! ! A75 A(37,39,41) 121.9998 estimate D2E/DX2 ! ! A76 A(40,39,41) 118.965 estimate D2E/DX2 ! ! A77 A(33,41,39) 118.7991 estimate D2E/DX2 ! ! A78 A(33,41,52) 122.9379 estimate D2E/DX2 ! ! A79 A(39,41,52) 118.2032 estimate D2E/DX2 ! ! A80 A(34,42,43) 107.5817 estimate D2E/DX2 ! ! A81 A(34,42,44) 111.4221 estimate D2E/DX2 ! ! A82 A(34,42,48) 113.2796 estimate D2E/DX2 ! ! A83 A(43,42,44) 107.5407 estimate D2E/DX2 ! ! A84 A(43,42,48) 107.5744 estimate D2E/DX2 ! ! A85 A(44,42,48) 109.1994 estimate D2E/DX2 ! ! A86 A(42,44,45) 109.4944 estimate D2E/DX2 ! ! A87 A(42,44,46) 109.5216 estimate D2E/DX2 ! ! A88 A(42,44,47) 109.4705 estimate D2E/DX2 ! ! A89 A(45,44,46) 109.438 estimate D2E/DX2 ! ! A90 A(45,44,47) 109.5184 estimate D2E/DX2 ! ! A91 A(46,44,47) 109.3845 estimate D2E/DX2 ! ! A92 A(42,48,49) 109.4328 estimate D2E/DX2 ! ! A93 A(42,48,50) 109.5017 estimate D2E/DX2 ! ! A94 A(42,48,51) 109.4614 estimate D2E/DX2 ! ! A95 A(49,48,50) 109.4314 estimate D2E/DX2 ! ! A96 A(49,48,51) 109.451 estimate D2E/DX2 ! ! A97 A(50,48,51) 109.5489 estimate D2E/DX2 ! ! A98 A(41,52,53) 107.752 estimate D2E/DX2 ! ! A99 A(41,52,54) 113.1797 estimate D2E/DX2 ! ! A100 A(41,52,58) 109.6854 estimate D2E/DX2 ! ! A101 A(53,52,54) 107.7009 estimate D2E/DX2 ! ! A102 A(53,52,58) 107.7406 estimate D2E/DX2 ! ! A103 A(54,52,58) 110.5796 estimate D2E/DX2 ! ! A104 A(52,54,55) 109.4121 estimate D2E/DX2 ! ! A105 A(52,54,56) 109.4608 estimate D2E/DX2 ! ! A106 A(52,54,57) 109.3895 estimate D2E/DX2 ! ! A107 A(55,54,56) 109.6052 estimate D2E/DX2 ! ! A108 A(55,54,57) 109.4515 estimate D2E/DX2 ! ! A109 A(56,54,57) 109.508 estimate D2E/DX2 ! ! A110 A(52,58,59) 109.5023 estimate D2E/DX2 ! ! A111 A(52,58,60) 109.492 estimate D2E/DX2 ! ! A112 A(52,58,61) 109.501 estimate D2E/DX2 ! ! A113 A(59,58,60) 109.4363 estimate D2E/DX2 ! ! A114 A(59,58,61) 109.4855 estimate D2E/DX2 ! ! A115 A(60,58,61) 109.4101 estimate D2E/DX2 ! ! A116 A(3,62,63) 121.4055 estimate D2E/DX2 ! ! A117 A(3,62,70) 118.2882 estimate D2E/DX2 ! ! A118 A(63,62,70) 120.0313 estimate D2E/DX2 ! ! A119 A(62,63,64) 118.5714 estimate D2E/DX2 ! ! A120 A(62,63,71) 124.5746 estimate D2E/DX2 ! ! A121 A(64,63,71) 116.8484 estimate D2E/DX2 ! ! A122 A(63,64,65) 119.4462 estimate D2E/DX2 ! ! A123 A(63,64,66) 121.3348 estimate D2E/DX2 ! ! A124 A(65,64,66) 119.219 estimate D2E/DX2 ! ! A125 A(64,66,67) 119.9503 estimate D2E/DX2 ! ! A126 A(64,66,68) 120.0837 estimate D2E/DX2 ! ! A127 A(67,66,68) 119.9659 estimate D2E/DX2 ! ! A128 A(66,68,69) 119.3524 estimate D2E/DX2 ! ! A129 A(66,68,70) 121.3366 estimate D2E/DX2 ! ! A130 A(69,68,70) 119.3109 estimate D2E/DX2 ! ! A131 A(62,70,68) 118.3362 estimate D2E/DX2 ! ! A132 A(62,70,81) 121.6713 estimate D2E/DX2 ! ! A133 A(68,70,81) 119.8873 estimate D2E/DX2 ! ! A134 A(63,71,72) 107.9106 estimate D2E/DX2 ! ! A135 A(63,71,73) 112.0637 estimate D2E/DX2 ! ! A136 A(63,71,77) 111.2184 estimate D2E/DX2 ! ! A137 A(72,71,73) 107.9262 estimate D2E/DX2 ! ! A138 A(72,71,77) 107.9589 estimate D2E/DX2 ! ! A139 A(73,71,77) 109.6074 estimate D2E/DX2 ! ! A140 A(71,73,74) 109.4612 estimate D2E/DX2 ! ! A141 A(71,73,75) 109.4771 estimate D2E/DX2 ! ! A142 A(71,73,76) 109.4428 estimate D2E/DX2 ! ! A143 A(74,73,75) 109.5306 estimate D2E/DX2 ! ! A144 A(74,73,76) 109.4394 estimate D2E/DX2 ! ! A145 A(75,73,76) 109.4762 estimate D2E/DX2 ! ! A146 A(71,77,78) 109.4721 estimate D2E/DX2 ! ! A147 A(71,77,79) 109.4937 estimate D2E/DX2 ! ! A148 A(71,77,80) 109.5448 estimate D2E/DX2 ! ! A149 A(78,77,79) 109.3576 estimate D2E/DX2 ! ! A150 A(78,77,80) 109.4693 estimate D2E/DX2 ! ! A151 A(79,77,80) 109.4896 estimate D2E/DX2 ! ! A152 A(70,81,82) 108.2244 estimate D2E/DX2 ! ! A153 A(70,81,83) 114.0732 estimate D2E/DX2 ! ! A154 A(70,81,87) 109.1236 estimate D2E/DX2 ! ! A155 A(82,81,83) 108.2654 estimate D2E/DX2 ! ! A156 A(82,81,87) 108.1435 estimate D2E/DX2 ! ! A157 A(83,81,87) 108.8544 estimate D2E/DX2 ! ! A158 A(81,83,84) 109.4709 estimate D2E/DX2 ! ! A159 A(81,83,85) 109.4358 estimate D2E/DX2 ! ! A160 A(81,83,86) 109.468 estimate D2E/DX2 ! ! A161 A(84,83,85) 109.4616 estimate D2E/DX2 ! ! A162 A(84,83,86) 109.5072 estimate D2E/DX2 ! ! A163 A(85,83,86) 109.4838 estimate D2E/DX2 ! ! A164 A(81,87,88) 109.5027 estimate D2E/DX2 ! ! A165 A(81,87,89) 109.4297 estimate D2E/DX2 ! ! A166 A(81,87,90) 109.5028 estimate D2E/DX2 ! ! A167 A(88,87,89) 109.4965 estimate D2E/DX2 ! ! A168 A(88,87,90) 109.4569 estimate D2E/DX2 ! ! A169 A(89,87,90) 109.4388 estimate D2E/DX2 ! ! A170 A(3,91,92) 126.1163 estimate D2E/DX2 ! ! A171 A(3,91,99) 114.8222 estimate D2E/DX2 ! ! A172 A(92,91,99) 118.6065 estimate D2E/DX2 ! ! A173 A(91,92,93) 119.1786 estimate D2E/DX2 ! ! A174 A(91,92,100) 124.0825 estimate D2E/DX2 ! ! A175 A(93,92,100) 116.5138 estimate D2E/DX2 ! ! A176 A(92,93,94) 119.2817 estimate D2E/DX2 ! ! A177 A(92,93,95) 121.4165 estimate D2E/DX2 ! ! A178 A(94,93,95) 119.3016 estimate D2E/DX2 ! ! A179 A(93,95,96) 120.1251 estimate D2E/DX2 ! ! A180 A(93,95,97) 119.8105 estimate D2E/DX2 ! ! A181 A(96,95,97) 120.0644 estimate D2E/DX2 ! ! A182 A(95,97,98) 118.9872 estimate D2E/DX2 ! ! A183 A(95,97,99) 121.9993 estimate D2E/DX2 ! ! A184 A(98,97,99) 119.0135 estimate D2E/DX2 ! ! A185 A(91,99,97) 118.9818 estimate D2E/DX2 ! ! A186 A(91,99,110) 123.5775 estimate D2E/DX2 ! ! A187 A(97,99,110) 117.3588 estimate D2E/DX2 ! ! A188 A(92,100,101) 108.1246 estimate D2E/DX2 ! ! A189 A(92,100,102) 109.262 estimate D2E/DX2 ! ! A190 A(92,100,106) 113.6852 estimate D2E/DX2 ! ! A191 A(101,100,102) 108.1668 estimate D2E/DX2 ! ! A192 A(101,100,106) 108.1161 estimate D2E/DX2 ! ! A193 A(102,100,106) 109.3373 estimate D2E/DX2 ! ! A194 A(100,102,103) 109.4187 estimate D2E/DX2 ! ! A195 A(100,102,104) 109.4112 estimate D2E/DX2 ! ! A196 A(100,102,105) 109.3927 estimate D2E/DX2 ! ! A197 A(103,102,104) 109.5284 estimate D2E/DX2 ! ! A198 A(103,102,105) 109.5396 estimate D2E/DX2 ! ! A199 A(104,102,105) 109.5366 estimate D2E/DX2 ! ! A200 A(100,106,107) 109.4482 estimate D2E/DX2 ! ! A201 A(100,106,108) 109.3995 estimate D2E/DX2 ! ! A202 A(100,106,109) 109.5224 estimate D2E/DX2 ! ! A203 A(107,106,108) 109.4704 estimate D2E/DX2 ! ! A204 A(107,106,109) 109.5024 estimate D2E/DX2 ! ! A205 A(108,106,109) 109.4844 estimate D2E/DX2 ! ! A206 A(99,110,111) 107.794 estimate D2E/DX2 ! ! A207 A(99,110,112) 113.659 estimate D2E/DX2 ! ! A208 A(99,110,116) 109.495 estimate D2E/DX2 ! ! A209 A(111,110,112) 107.8035 estimate D2E/DX2 ! ! A210 A(111,110,116) 107.7866 estimate D2E/DX2 ! ! A211 A(112,110,116) 110.1018 estimate D2E/DX2 ! ! A212 A(110,112,113) 109.5192 estimate D2E/DX2 ! ! A213 A(110,112,114) 109.4754 estimate D2E/DX2 ! ! A214 A(110,112,115) 109.4793 estimate D2E/DX2 ! ! A215 A(113,112,114) 109.3464 estimate D2E/DX2 ! ! A216 A(113,112,115) 109.5236 estimate D2E/DX2 ! ! A217 A(114,112,115) 109.4833 estimate D2E/DX2 ! ! A218 A(110,116,117) 109.4709 estimate D2E/DX2 ! ! A219 A(110,116,118) 109.5426 estimate D2E/DX2 ! ! A220 A(110,116,119) 109.4638 estimate D2E/DX2 ! ! A221 A(117,116,118) 109.4912 estimate D2E/DX2 ! ! A222 A(117,116,119) 109.4005 estimate D2E/DX2 ! ! A223 A(118,116,119) 109.4582 estimate D2E/DX2 ! ! D1 D(3,1,2,4) -158.9871 estimate D2E/DX2 ! ! D2 D(3,1,2,33) 100.5633 estimate D2E/DX2 ! ! D3 D(2,1,3,62) -157.2519 estimate D2E/DX2 ! ! D4 D(2,1,3,91) 100.9976 estimate D2E/DX2 ! ! D5 D(1,2,4,5) 44.303 estimate D2E/DX2 ! ! D6 D(1,2,4,12) -143.6359 estimate D2E/DX2 ! ! D7 D(33,2,4,5) 122.4497 estimate D2E/DX2 ! ! D8 D(33,2,4,12) -65.4892 estimate D2E/DX2 ! ! D9 D(1,2,33,34) 71.0821 estimate D2E/DX2 ! ! D10 D(1,2,33,41) -106.5454 estimate D2E/DX2 ! ! D11 D(4,2,33,34) -36.4327 estimate D2E/DX2 ! ! D12 D(4,2,33,41) 145.9398 estimate D2E/DX2 ! ! D13 D(1,3,62,63) 47.6624 estimate D2E/DX2 ! ! D14 D(1,3,62,70) -138.3619 estimate D2E/DX2 ! ! D15 D(91,3,62,63) 122.4672 estimate D2E/DX2 ! ! D16 D(91,3,62,70) -63.5571 estimate D2E/DX2 ! ! D17 D(1,3,91,92) 66.1805 estimate D2E/DX2 ! ! D18 D(1,3,91,99) -105.9202 estimate D2E/DX2 ! ! D19 D(62,3,91,92) -38.0706 estimate D2E/DX2 ! ! D20 D(62,3,91,99) 149.8287 estimate D2E/DX2 ! ! D21 D(2,4,5,6) 177.8587 estimate D2E/DX2 ! ! D22 D(2,4,5,13) -1.5922 estimate D2E/DX2 ! ! D23 D(12,4,5,6) 5.9687 estimate D2E/DX2 ! ! D24 D(12,4,5,13) -173.4823 estimate D2E/DX2 ! ! D25 D(2,4,12,10) -176.962 estimate D2E/DX2 ! ! D26 D(2,4,12,23) -1.19 estimate D2E/DX2 ! ! D27 D(5,4,12,10) -4.6299 estimate D2E/DX2 ! ! D28 D(5,4,12,23) 171.1421 estimate D2E/DX2 ! ! D29 D(4,5,6,7) 176.6004 estimate D2E/DX2 ! ! D30 D(4,5,6,8) -3.4676 estimate D2E/DX2 ! ! D31 D(13,5,6,7) -3.91 estimate D2E/DX2 ! ! D32 D(13,5,6,8) 176.0221 estimate D2E/DX2 ! ! D33 D(4,5,13,14) 7.5626 estimate D2E/DX2 ! ! D34 D(4,5,13,15) 125.4882 estimate D2E/DX2 ! ! D35 D(4,5,13,19) -110.2611 estimate D2E/DX2 ! ! D36 D(6,5,13,14) -171.898 estimate D2E/DX2 ! ! D37 D(6,5,13,15) -53.9725 estimate D2E/DX2 ! ! D38 D(6,5,13,19) 70.2782 estimate D2E/DX2 ! ! D39 D(5,6,8,9) 179.5247 estimate D2E/DX2 ! ! D40 D(5,6,8,10) -0.4546 estimate D2E/DX2 ! ! D41 D(7,6,8,9) -0.5433 estimate D2E/DX2 ! ! D42 D(7,6,8,10) 179.4774 estimate D2E/DX2 ! ! D43 D(6,8,10,11) -178.1231 estimate D2E/DX2 ! ! D44 D(6,8,10,12) 1.8607 estimate D2E/DX2 ! ! D45 D(9,8,10,11) 1.8976 estimate D2E/DX2 ! ! D46 D(9,8,10,12) -178.1186 estimate D2E/DX2 ! ! D47 D(8,10,12,4) 0.707 estimate D2E/DX2 ! ! D48 D(8,10,12,23) -175.2268 estimate D2E/DX2 ! ! D49 D(11,10,12,4) -179.3092 estimate D2E/DX2 ! ! D50 D(11,10,12,23) 4.7571 estimate D2E/DX2 ! ! D51 D(4,12,23,24) 29.47 estimate D2E/DX2 ! ! D52 D(4,12,23,25) 149.6277 estimate D2E/DX2 ! ! D53 D(4,12,23,29) -87.182 estimate D2E/DX2 ! ! D54 D(10,12,23,24) -154.7435 estimate D2E/DX2 ! ! D55 D(10,12,23,25) -34.5858 estimate D2E/DX2 ! ! D56 D(10,12,23,29) 88.6045 estimate D2E/DX2 ! ! D57 D(5,13,15,16) -56.9779 estimate D2E/DX2 ! ! D58 D(5,13,15,17) -177.1159 estimate D2E/DX2 ! ! D59 D(5,13,15,18) 62.9703 estimate D2E/DX2 ! ! D60 D(14,13,15,16) 60.9481 estimate D2E/DX2 ! ! D61 D(14,13,15,17) -59.1899 estimate D2E/DX2 ! ! D62 D(14,13,15,18) -179.1037 estimate D2E/DX2 ! ! D63 D(19,13,15,16) 177.8244 estimate D2E/DX2 ! ! D64 D(19,13,15,17) 57.6864 estimate D2E/DX2 ! ! D65 D(19,13,15,18) -62.2274 estimate D2E/DX2 ! ! D66 D(5,13,19,20) -61.8042 estimate D2E/DX2 ! ! D67 D(5,13,19,21) 178.2067 estimate D2E/DX2 ! ! D68 D(5,13,19,22) 58.2781 estimate D2E/DX2 ! ! D69 D(14,13,19,20) -179.673 estimate D2E/DX2 ! ! D70 D(14,13,19,21) 60.3379 estimate D2E/DX2 ! ! D71 D(14,13,19,22) -59.5907 estimate D2E/DX2 ! ! D72 D(15,13,19,20) 63.4042 estimate D2E/DX2 ! ! D73 D(15,13,19,21) -56.5849 estimate D2E/DX2 ! ! D74 D(15,13,19,22) -176.5135 estimate D2E/DX2 ! ! D75 D(12,23,25,26) -55.3669 estimate D2E/DX2 ! ! D76 D(12,23,25,27) -175.3821 estimate D2E/DX2 ! ! D77 D(12,23,25,28) 64.5719 estimate D2E/DX2 ! ! D78 D(24,23,25,26) 64.8372 estimate D2E/DX2 ! ! D79 D(24,23,25,27) -55.1781 estimate D2E/DX2 ! ! D80 D(24,23,25,28) -175.2241 estimate D2E/DX2 ! ! D81 D(29,23,25,26) -178.0324 estimate D2E/DX2 ! ! D82 D(29,23,25,27) 61.9524 estimate D2E/DX2 ! ! D83 D(29,23,25,28) -58.0936 estimate D2E/DX2 ! ! D84 D(12,23,29,30) -64.4191 estimate D2E/DX2 ! ! D85 D(12,23,29,31) 175.5287 estimate D2E/DX2 ! ! D86 D(12,23,29,32) 55.5874 estimate D2E/DX2 ! ! D87 D(24,23,29,30) 178.9124 estimate D2E/DX2 ! ! D88 D(24,23,29,31) 58.8602 estimate D2E/DX2 ! ! D89 D(24,23,29,32) -61.0811 estimate D2E/DX2 ! ! D90 D(25,23,29,30) 61.8184 estimate D2E/DX2 ! ! D91 D(25,23,29,31) -58.2338 estimate D2E/DX2 ! ! D92 D(25,23,29,32) -178.175 estimate D2E/DX2 ! ! D93 D(2,33,34,35) 178.1229 estimate D2E/DX2 ! ! D94 D(2,33,34,42) -0.315 estimate D2E/DX2 ! ! D95 D(41,33,34,35) -4.3372 estimate D2E/DX2 ! ! D96 D(41,33,34,42) 177.2249 estimate D2E/DX2 ! ! D97 D(2,33,41,39) -178.3354 estimate D2E/DX2 ! ! D98 D(2,33,41,52) -1.1996 estimate D2E/DX2 ! ! D99 D(34,33,41,39) 3.8764 estimate D2E/DX2 ! ! D100 D(34,33,41,52) -178.9878 estimate D2E/DX2 ! ! D101 D(33,34,35,36) -178.0817 estimate D2E/DX2 ! ! D102 D(33,34,35,37) 2.0491 estimate D2E/DX2 ! ! D103 D(42,34,35,36) 0.4997 estimate D2E/DX2 ! ! D104 D(42,34,35,37) -179.3695 estimate D2E/DX2 ! ! D105 D(33,34,42,43) -9.4954 estimate D2E/DX2 ! ! D106 D(33,34,42,44) 108.1458 estimate D2E/DX2 ! ! D107 D(33,34,42,48) -128.2554 estimate D2E/DX2 ! ! D108 D(35,34,42,43) 172.0353 estimate D2E/DX2 ! ! D109 D(35,34,42,44) -70.3236 estimate D2E/DX2 ! ! D110 D(35,34,42,48) 53.2752 estimate D2E/DX2 ! ! D111 D(34,35,37,38) -179.1936 estimate D2E/DX2 ! ! D112 D(34,35,37,39) 0.7845 estimate D2E/DX2 ! ! D113 D(36,35,37,38) 0.9372 estimate D2E/DX2 ! ! D114 D(36,35,37,39) -179.0847 estimate D2E/DX2 ! ! D115 D(35,37,39,40) 178.5635 estimate D2E/DX2 ! ! D116 D(35,37,39,41) -1.2948 estimate D2E/DX2 ! ! D117 D(38,37,39,40) -1.4584 estimate D2E/DX2 ! ! D118 D(38,37,39,41) 178.6833 estimate D2E/DX2 ! ! D119 D(37,39,41,33) -1.0539 estimate D2E/DX2 ! ! D120 D(37,39,41,52) -178.3264 estimate D2E/DX2 ! ! D121 D(40,39,41,33) 179.0877 estimate D2E/DX2 ! ! D122 D(40,39,41,52) 1.8152 estimate D2E/DX2 ! ! D123 D(33,41,52,53) 22.8892 estimate D2E/DX2 ! ! D124 D(33,41,52,54) 141.8598 estimate D2E/DX2 ! ! D125 D(33,41,52,58) -94.133 estimate D2E/DX2 ! ! D126 D(39,41,52,53) -159.9588 estimate D2E/DX2 ! ! D127 D(39,41,52,54) -40.9882 estimate D2E/DX2 ! ! D128 D(39,41,52,58) 83.019 estimate D2E/DX2 ! ! D129 D(34,42,44,45) -56.365 estimate D2E/DX2 ! ! D130 D(34,42,44,46) -176.3693 estimate D2E/DX2 ! ! D131 D(34,42,44,47) 63.7065 estimate D2E/DX2 ! ! D132 D(43,42,44,45) 61.301 estimate D2E/DX2 ! ! D133 D(43,42,44,46) -58.7034 estimate D2E/DX2 ! ! D134 D(43,42,44,47) -178.6276 estimate D2E/DX2 ! ! D135 D(48,42,44,45) 177.749 estimate D2E/DX2 ! ! D136 D(48,42,44,46) 57.7447 estimate D2E/DX2 ! ! D137 D(48,42,44,47) -62.1795 estimate D2E/DX2 ! ! D138 D(34,42,48,49) -62.8763 estimate D2E/DX2 ! ! D139 D(34,42,48,50) 177.1773 estimate D2E/DX2 ! ! D140 D(34,42,48,51) 57.0695 estimate D2E/DX2 ! ! D141 D(43,42,48,49) 178.3594 estimate D2E/DX2 ! ! D142 D(43,42,48,50) 58.4131 estimate D2E/DX2 ! ! D143 D(43,42,48,51) -61.6948 estimate D2E/DX2 ! ! D144 D(44,42,48,49) 61.9329 estimate D2E/DX2 ! ! D145 D(44,42,48,50) -58.0135 estimate D2E/DX2 ! ! D146 D(44,42,48,51) -178.1214 estimate D2E/DX2 ! ! D147 D(41,52,54,55) -56.1627 estimate D2E/DX2 ! ! D148 D(41,52,54,56) -176.2842 estimate D2E/DX2 ! ! D149 D(41,52,54,57) 63.7271 estimate D2E/DX2 ! ! D150 D(53,52,54,55) 62.8374 estimate D2E/DX2 ! ! D151 D(53,52,54,56) -57.2841 estimate D2E/DX2 ! ! D152 D(53,52,54,57) -177.2728 estimate D2E/DX2 ! ! D153 D(58,52,54,55) -179.6796 estimate D2E/DX2 ! ! D154 D(58,52,54,56) 60.199 estimate D2E/DX2 ! ! D155 D(58,52,54,57) -59.7897 estimate D2E/DX2 ! ! D156 D(41,52,58,59) -57.4533 estimate D2E/DX2 ! ! D157 D(41,52,58,60) -177.4424 estimate D2E/DX2 ! ! D158 D(41,52,58,61) 62.6015 estimate D2E/DX2 ! ! D159 D(53,52,58,59) -174.4827 estimate D2E/DX2 ! ! D160 D(53,52,58,60) 65.5283 estimate D2E/DX2 ! ! D161 D(53,52,58,61) -54.4279 estimate D2E/DX2 ! ! D162 D(54,52,58,59) 68.0587 estimate D2E/DX2 ! ! D163 D(54,52,58,60) -51.9304 estimate D2E/DX2 ! ! D164 D(54,52,58,61) -171.8865 estimate D2E/DX2 ! ! D165 D(3,62,63,64) 179.8316 estimate D2E/DX2 ! ! D166 D(3,62,63,71) -1.0556 estimate D2E/DX2 ! ! D167 D(70,62,63,64) 5.9594 estimate D2E/DX2 ! ! D168 D(70,62,63,71) -174.9278 estimate D2E/DX2 ! ! D169 D(3,62,70,68) -179.6525 estimate D2E/DX2 ! ! D170 D(3,62,70,81) -3.3869 estimate D2E/DX2 ! ! D171 D(63,62,70,68) -5.5912 estimate D2E/DX2 ! ! D172 D(63,62,70,81) 170.6744 estimate D2E/DX2 ! ! D173 D(62,63,64,65) 178.0851 estimate D2E/DX2 ! ! D174 D(62,63,64,66) -1.9768 estimate D2E/DX2 ! ! D175 D(71,63,64,65) -1.0961 estimate D2E/DX2 ! ! D176 D(71,63,64,66) 178.8419 estimate D2E/DX2 ! ! D177 D(62,63,71,72) 6.7142 estimate D2E/DX2 ! ! D178 D(62,63,71,73) 125.4012 estimate D2E/DX2 ! ! D179 D(62,63,71,77) -111.5204 estimate D2E/DX2 ! ! D180 D(64,63,71,72) -174.1591 estimate D2E/DX2 ! ! D181 D(64,63,71,73) -55.4721 estimate D2E/DX2 ! ! D182 D(64,63,71,77) 67.6063 estimate D2E/DX2 ! ! D183 D(63,64,66,67) 177.6291 estimate D2E/DX2 ! ! D184 D(63,64,66,68) -2.371 estimate D2E/DX2 ! ! D185 D(65,64,66,67) -2.4327 estimate D2E/DX2 ! ! D186 D(65,64,66,68) 177.5673 estimate D2E/DX2 ! ! D187 D(64,66,68,69) -177.3275 estimate D2E/DX2 ! ! D188 D(64,66,68,70) 2.7465 estimate D2E/DX2 ! ! D189 D(67,66,68,69) 2.6725 estimate D2E/DX2 ! ! D190 D(67,66,68,70) -177.2536 estimate D2E/DX2 ! ! D191 D(66,68,70,62) 1.2352 estimate D2E/DX2 ! ! D192 D(66,68,70,81) -175.0991 estimate D2E/DX2 ! ! D193 D(69,68,70,62) -178.6909 estimate D2E/DX2 ! ! D194 D(69,68,70,81) 4.9748 estimate D2E/DX2 ! ! D195 D(62,70,81,82) 37.5213 estimate D2E/DX2 ! ! D196 D(62,70,81,83) 158.0854 estimate D2E/DX2 ! ! D197 D(62,70,81,87) -79.9406 estimate D2E/DX2 ! ! D198 D(68,70,81,82) -146.27 estimate D2E/DX2 ! ! D199 D(68,70,81,83) -25.7059 estimate D2E/DX2 ! ! D200 D(68,70,81,87) 96.2681 estimate D2E/DX2 ! ! D201 D(63,71,73,74) -54.9586 estimate D2E/DX2 ! ! D202 D(63,71,73,75) -175.0287 estimate D2E/DX2 ! ! D203 D(63,71,73,76) 64.979 estimate D2E/DX2 ! ! D204 D(72,71,73,74) 63.7193 estimate D2E/DX2 ! ! D205 D(72,71,73,75) -56.3508 estimate D2E/DX2 ! ! D206 D(72,71,73,76) -176.3431 estimate D2E/DX2 ! ! D207 D(77,71,73,74) -178.9417 estimate D2E/DX2 ! ! D208 D(77,71,73,75) 60.9881 estimate D2E/DX2 ! ! D209 D(77,71,73,76) -59.0042 estimate D2E/DX2 ! ! D210 D(63,71,77,78) -67.3297 estimate D2E/DX2 ! ! D211 D(63,71,77,79) 172.7952 estimate D2E/DX2 ! ! D212 D(63,71,77,80) 52.7137 estimate D2E/DX2 ! ! D213 D(72,71,77,78) 174.4649 estimate D2E/DX2 ! ! D214 D(72,71,77,79) 54.5897 estimate D2E/DX2 ! ! D215 D(72,71,77,80) -65.4917 estimate D2E/DX2 ! ! D216 D(73,71,77,78) 57.1464 estimate D2E/DX2 ! ! D217 D(73,71,77,79) -62.7287 estimate D2E/DX2 ! ! D218 D(73,71,77,80) 177.1898 estimate D2E/DX2 ! ! D219 D(70,81,83,84) -52.9324 estimate D2E/DX2 ! ! D220 D(70,81,83,85) -172.8987 estimate D2E/DX2 ! ! D221 D(70,81,83,86) 67.1095 estimate D2E/DX2 ! ! D222 D(82,81,83,84) 67.6088 estimate D2E/DX2 ! ! D223 D(82,81,83,85) -52.3574 estimate D2E/DX2 ! ! D224 D(82,81,83,86) -172.3492 estimate D2E/DX2 ! ! D225 D(87,81,83,84) -175.0543 estimate D2E/DX2 ! ! D226 D(87,81,83,85) 64.9794 estimate D2E/DX2 ! ! D227 D(87,81,83,86) -55.0123 estimate D2E/DX2 ! ! D228 D(70,81,87,88) -66.0605 estimate D2E/DX2 ! ! D229 D(70,81,87,89) 173.9147 estimate D2E/DX2 ! ! D230 D(70,81,87,90) 53.9606 estimate D2E/DX2 ! ! D231 D(82,81,87,88) 176.4265 estimate D2E/DX2 ! ! D232 D(82,81,87,89) 56.4017 estimate D2E/DX2 ! ! D233 D(82,81,87,90) -63.5524 estimate D2E/DX2 ! ! D234 D(83,81,87,88) 59.0122 estimate D2E/DX2 ! ! D235 D(83,81,87,89) -61.0126 estimate D2E/DX2 ! ! D236 D(83,81,87,90) 179.0333 estimate D2E/DX2 ! ! D237 D(3,91,92,93) -172.7762 estimate D2E/DX2 ! ! D238 D(3,91,92,100) 12.8733 estimate D2E/DX2 ! ! D239 D(99,91,92,93) -0.9444 estimate D2E/DX2 ! ! D240 D(99,91,92,100) -175.2949 estimate D2E/DX2 ! ! D241 D(3,91,99,97) 173.1575 estimate D2E/DX2 ! ! D242 D(3,91,99,110) -10.2251 estimate D2E/DX2 ! ! D243 D(92,91,99,97) 0.4224 estimate D2E/DX2 ! ! D244 D(92,91,99,110) 177.0399 estimate D2E/DX2 ! ! D245 D(91,92,93,94) -179.2389 estimate D2E/DX2 ! ! D246 D(91,92,93,95) 0.9008 estimate D2E/DX2 ! ! D247 D(100,92,93,94) -4.4666 estimate D2E/DX2 ! ! D248 D(100,92,93,95) 175.673 estimate D2E/DX2 ! ! D249 D(91,92,100,101) -15.8662 estimate D2E/DX2 ! ! D250 D(91,92,100,102) 101.6436 estimate D2E/DX2 ! ! D251 D(91,92,100,106) -135.9229 estimate D2E/DX2 ! ! D252 D(93,92,100,101) 169.6457 estimate D2E/DX2 ! ! D253 D(93,92,100,102) -72.8445 estimate D2E/DX2 ! ! D254 D(93,92,100,106) 49.589 estimate D2E/DX2 ! ! D255 D(92,93,95,96) 179.7119 estimate D2E/DX2 ! ! D256 D(92,93,95,97) -0.3037 estimate D2E/DX2 ! ! D257 D(94,93,95,96) -0.1485 estimate D2E/DX2 ! ! D258 D(94,93,95,97) 179.836 estimate D2E/DX2 ! ! D259 D(93,95,97,98) 179.8052 estimate D2E/DX2 ! ! D260 D(93,95,97,99) -0.2486 estimate D2E/DX2 ! ! D261 D(96,95,97,98) -0.2103 estimate D2E/DX2 ! ! D262 D(96,95,97,99) 179.7359 estimate D2E/DX2 ! ! D263 D(95,97,99,91) 0.1768 estimate D2E/DX2 ! ! D264 D(95,97,99,110) -176.6504 estimate D2E/DX2 ! ! D265 D(98,97,99,91) -179.877 estimate D2E/DX2 ! ! D266 D(98,97,99,110) 3.2958 estimate D2E/DX2 ! ! D267 D(91,99,110,111) 18.1431 estimate D2E/DX2 ! ! D268 D(91,99,110,112) 137.5623 estimate D2E/DX2 ! ! D269 D(91,99,110,116) -98.8545 estimate D2E/DX2 ! ! D270 D(97,99,110,111) -165.1884 estimate D2E/DX2 ! ! D271 D(97,99,110,112) -45.7693 estimate D2E/DX2 ! ! D272 D(97,99,110,116) 77.8139 estimate D2E/DX2 ! ! D273 D(92,100,102,103) -53.2591 estimate D2E/DX2 ! ! D274 D(92,100,102,104) -173.2602 estimate D2E/DX2 ! ! D275 D(92,100,102,105) 66.7445 estimate D2E/DX2 ! ! D276 D(101,100,102,103) 64.2241 estimate D2E/DX2 ! ! D277 D(101,100,102,104) -55.777 estimate D2E/DX2 ! ! D278 D(101,100,102,105) -175.7723 estimate D2E/DX2 ! ! D279 D(106,100,102,103) -178.2612 estimate D2E/DX2 ! ! D280 D(106,100,102,104) 61.7378 estimate D2E/DX2 ! ! D281 D(106,100,102,105) -58.2576 estimate D2E/DX2 ! ! D282 D(92,100,106,107) -66.9645 estimate D2E/DX2 ! ! D283 D(92,100,106,108) 173.0944 estimate D2E/DX2 ! ! D284 D(92,100,106,109) 53.0909 estimate D2E/DX2 ! ! D285 D(101,100,106,107) 172.974 estimate D2E/DX2 ! ! D286 D(101,100,106,108) 53.0329 estimate D2E/DX2 ! ! D287 D(101,100,106,109) -66.9706 estimate D2E/DX2 ! ! D288 D(102,100,106,107) 55.4274 estimate D2E/DX2 ! ! D289 D(102,100,106,108) -64.5137 estimate D2E/DX2 ! ! D290 D(102,100,106,109) 175.4828 estimate D2E/DX2 ! ! D291 D(99,110,112,113) -52.8837 estimate D2E/DX2 ! ! D292 D(99,110,112,114) -172.7627 estimate D2E/DX2 ! ! D293 D(99,110,112,115) 67.2149 estimate D2E/DX2 ! ! D294 D(111,110,112,113) 66.53 estimate D2E/DX2 ! ! D295 D(111,110,112,114) -53.349 estimate D2E/DX2 ! ! D296 D(111,110,112,115) -173.3714 estimate D2E/DX2 ! ! D297 D(116,110,112,113) -176.1358 estimate D2E/DX2 ! ! D298 D(116,110,112,114) 63.9851 estimate D2E/DX2 ! ! D299 D(116,110,112,115) -56.0372 estimate D2E/DX2 ! ! D300 D(99,110,116,117) -59.3822 estimate D2E/DX2 ! ! D301 D(99,110,116,118) -179.4502 estimate D2E/DX2 ! ! D302 D(99,110,116,119) 60.5265 estimate D2E/DX2 ! ! D303 D(111,110,116,117) -176.3844 estimate D2E/DX2 ! ! D304 D(111,110,116,118) 63.5475 estimate D2E/DX2 ! ! D305 D(111,110,116,119) -56.4758 estimate D2E/DX2 ! ! D306 D(112,110,116,117) 66.2709 estimate D2E/DX2 ! ! D307 D(112,110,116,118) -53.7971 estimate D2E/DX2 ! ! D308 D(112,110,116,119) -173.8204 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 Wed Mar 8 11:17:11 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 50 0 0.048027 -0.038774 -0.990635 2 33 0 -1.869290 -0.138648 0.847277 3 33 0 1.915765 0.145866 0.900557 4 6 0 -3.524628 -0.951950 0.089488 5 6 0 -3.506796 -2.107927 -0.714648 6 6 0 -4.715160 -2.633942 -1.164845 7 1 0 -4.710190 -3.384670 -1.747420 8 6 0 -5.917953 -2.083879 -0.777776 9 1 0 -6.733753 -2.451204 -1.099865 10 6 0 -5.938527 -1.007273 0.070950 11 1 0 -6.772300 -0.652404 0.352920 12 6 0 -4.764494 -0.425674 0.526694 13 6 0 -2.237186 -2.843308 -1.124266 14 1 0 -1.476256 -2.432868 -0.623440 15 6 0 -2.290105 -4.332712 -0.748189 16 1 0 -2.444385 -4.421092 0.215033 17 1 0 -1.440278 -4.760456 -0.985259 18 1 0 -3.021630 -4.767057 -1.237549 19 6 0 -1.943187 -2.685848 -2.616056 20 1 0 -2.676949 -3.075666 -3.137309 21 1 0 -1.106240 -3.147333 -2.835164 22 1 0 -1.856604 -1.734257 -2.833623 23 6 0 -4.857819 0.696924 1.553688 24 1 0 -4.037023 1.261483 1.466397 25 6 0 -6.071252 1.610780 1.395878 26 1 0 -6.086145 1.978632 0.487805 27 1 0 -6.016306 2.342675 2.043695 28 1 0 -6.890413 1.095633 1.553073 29 6 0 -4.856163 0.084889 2.945454 30 1 0 -5.661262 -0.460901 3.063399 31 1 0 -4.843790 0.799771 3.616354 32 1 0 -4.060943 -0.477656 3.052910 33 6 0 -1.852625 1.759500 0.158225 34 6 0 -2.288979 2.173780 -1.123384 35 6 0 -2.248068 3.539850 -1.432503 36 1 0 -2.564735 3.829903 -2.280163 37 6 0 -1.763615 4.469302 -0.552231 38 1 0 -1.758233 5.391031 -0.783764 39 6 0 -1.286532 4.057296 0.667248 40 1 0 -0.932280 4.704363 1.266552 41 6 0 -1.302974 2.723668 1.050991 42 6 0 -2.837724 1.261181 -2.201240 43 1 0 -2.688268 0.318188 -1.903573 44 6 0 -4.348359 1.454526 -2.383351 45 1 0 -4.802217 1.308800 -1.527269 46 1 0 -4.683609 0.812167 -3.043892 47 1 0 -4.525766 2.366939 -2.697265 48 6 0 -2.142823 1.434575 -3.550488 49 1 0 -2.294633 2.344888 -3.880921 50 1 0 -2.508203 0.789461 -4.192163 51 1 0 -1.180435 1.282201 -3.444132 52 6 0 -0.786546 2.367135 2.441440 53 1 0 -0.557387 1.393937 2.441234 54 6 0 0.472405 3.140978 2.832403 55 1 0 1.167674 2.993708 2.158108 56 1 0 0.789435 2.828924 3.704867 57 1 0 0.263942 4.097502 2.882826 58 6 0 -1.892251 2.584667 3.472342 59 1 0 -2.198688 3.514683 3.432145 60 1 0 -1.545610 2.394067 4.368703 61 1 0 -2.642889 1.984331 3.278819 62 6 0 3.542336 0.982645 0.103680 63 6 0 3.458119 2.148356 -0.680345 64 6 0 4.634201 2.685732 -1.205953 65 1 0 4.588952 3.456041 -1.759101 66 6 0 5.852044 2.126328 -0.939793 67 1 0 6.636332 2.487797 -1.334813 68 6 0 5.943340 1.040810 -0.100809 69 1 0 6.798299 0.683973 0.107244 70 6 0 4.806186 0.452429 0.449436 71 6 0 2.166029 2.866108 -1.019028 72 1 0 1.427832 2.431359 -0.501932 73 6 0 2.209654 4.350740 -0.623970 74 1 0 2.437281 4.429243 0.325563 75 1 0 1.332605 4.757876 -0.785489 76 1 0 2.888101 4.811739 -1.161424 77 6 0 1.835686 2.740097 -2.512061 78 1 0 2.499287 3.235561 -3.036507 79 1 0 0.943370 3.111270 -2.682494 80 1 0 1.852211 1.795958 -2.772825 81 6 0 4.950509 -0.680524 1.464967 82 1 0 4.186306 -1.313013 1.338607 83 6 0 6.259583 -1.474951 1.335969 84 1 0 6.364514 -1.783555 0.412420 85 1 0 6.232456 -2.247551 1.937037 86 1 0 7.015918 -0.899718 1.576815 87 6 0 4.860643 -0.099787 2.881908 88 1 0 5.633103 0.480117 3.047416 89 1 0 4.854973 -0.830958 3.534058 90 1 0 4.036260 0.421857 2.969849 91 6 0 1.847787 -1.748928 0.218594 92 6 0 2.197768 -2.182371 -1.091895 93 6 0 1.952836 -3.508075 -1.459027 94 1 0 2.195901 -3.801894 -2.329925 95 6 0 1.368125 -4.391661 -0.593015 96 1 0 1.206317 -5.288006 -0.863317 97 6 0 1.014854 -3.978096 0.672380 98 1 0 0.607348 -4.600111 1.262733 99 6 0 1.236534 -2.685735 1.109025 100 6 0 2.946414 -1.321494 -2.106285 101 1 0 2.904771 -0.371226 -1.798593 102 6 0 4.420995 -1.748701 -2.142971 103 1 0 4.787486 -1.731974 -1.235037 104 1 0 4.925274 -1.129886 -2.711192 105 1 0 4.487912 -2.656323 -2.506822 106 6 0 2.364911 -1.389844 -3.516682 107 1 0 2.497855 -2.289566 -3.881110 108 1 0 2.819073 -0.735300 -4.088284 109 1 0 1.407004 -1.187748 -3.485934 110 6 0 0.877566 -2.364582 2.548135 111 1 0 0.859491 -1.369552 2.643761 112 6 0 -0.485185 -2.898159 2.972053 113 1 0 -1.166634 -2.598130 2.335476 114 1 0 -0.704701 -2.560678 3.865837 115 1 0 -0.461703 -3.877037 2.989193 116 6 0 1.956777 -2.899242 3.470515 117 1 0 2.035324 -3.869180 3.353695 118 1 0 1.721426 -2.700014 4.400280 119 1 0 2.813287 -2.474396 3.252095 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763641 0.0455708 0.0400591 Leave Link 202 at Wed Mar 8 11:17:11 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) General basis read from cards: (5D, 7F) Centers: 1 lanl2dz **** Centers: 4 5 6 8 10 12 13 15 19 23 Centers: 25 29 33 34 35 37 39 41 42 44 Centers: 48 52 54 58 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 7 9 Centers: 11 14 16 17 18 20 21 22 24 26 Centers: 27 28 30 31 32 36 38 40 43 45 Centers: 46 47 49 50 51 53 55 56 57 59 Centers: 60 61 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 3 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 33 No pseudopotential on this center. 3 33 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 6 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 1 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 6 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 33 6 No pseudopotential on this center. 34 6 No pseudopotential on this center. 35 6 No pseudopotential on this center. 36 1 No pseudopotential on this center. 37 6 No pseudopotential on this center. 38 1 No pseudopotential on this center. 39 6 No pseudopotential on this center. 40 1 No pseudopotential on this center. 41 6 No pseudopotential on this center. 42 6 No pseudopotential on this center. 43 1 No pseudopotential on this center. 44 6 No pseudopotential on this center. 45 1 No pseudopotential on this center. 46 1 No pseudopotential on this center. 47 1 No pseudopotential on this center. 48 6 No pseudopotential on this center. 49 1 No pseudopotential on this center. 50 1 No pseudopotential on this center. 51 1 No pseudopotential on this center. 52 6 No pseudopotential on this center. 53 1 No pseudopotential on this center. 54 6 No pseudopotential on this center. 55 1 No pseudopotential on this center. 56 1 No pseudopotential on this center. 57 1 No pseudopotential on this center. 58 6 No pseudopotential on this center. 59 1 No pseudopotential on this center. 60 1 No pseudopotential on this center. 61 1 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 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9706.2661500992 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= -0.3448053162 Hartrees. Nuclear repulsion after empirical dispersion term = 9705.9213447831 Hartrees. Standard density basis: Auto (5D, 7F) AutoDB: IAlg=4 SamFac= 1.50 LInc=0 MaxL= 4. Shells with S=P=... and L > 2 split apart in FixB. 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 11:17:11 2017, MaxMem= 2147483648 cpu: 1.0 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136876 LenP2D= 284612. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.83D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.96D-07 NDBF= 7214 NBFD= 7214 NRank= 7136 NBFDU= 7136 S*AI*S= 14.5928679311 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= 1557 1557 1557 1557 1557 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 11:22:28 2017, MaxMem= 2147483648 cpu: 2527.1 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 11:22:29 2017, MaxMem= 2147483648 cpu: 3.5 (Enter /share/apps/Gaussian/g09/l401.exe) ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.93498522513 JPrj=0 DoOrth=F DoCkMO=F. Leave Link 401 at Wed Mar 8 11:22:49 2017, MaxMem= 2147483648 cpu: 161.5 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6343.48211032176 DIIS: error= 3.68D-02 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6343.48211032176 IErMin= 1 ErrMin= 3.68D-02 ErrMax= 3.68D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.98D+00 BMatP= 3.98D+00 IDIUse=3 WtCom= 6.32D-01 WtEn= 3.68D-01 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.263 Goal= None Shift= 0.000 GapD= 0.263 DampG=1.000 DampE=0.500 DampFc=0.5000 IDamp=-1. Damping current iteration by 5.00D-01 RMSDP=4.01D-03 MaxDP=7.05D-01 OVMax= 7.13D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 2.00D-03 CP: 9.90D-01 E= -6342.36118179233 Delta-E= 1.120928529428 Rises=F Damp=T DIIS: error= 1.80D-02 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6343.48211032176 IErMin= 2 ErrMin= 1.80D-02 ErrMax= 1.80D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D+00 BMatP= 3.98D+00 IDIUse=3 WtCom= 8.20D-01 WtEn= 1.80D-01 Coeff-Com: 0.248D+00 0.752D+00 Coeff-En: 0.630D+00 0.370D+00 Coeff: 0.317D+00 0.683D+00 Gap= -0.007 Goal= None Shift= 0.000 RMSDP=2.85D-03 MaxDP=7.20D-01 DE= 1.12D+00 OVMax= 9.90D-01 Cycle 3 Pass 0 IDiag 1: RMSU= 2.07D-03 CP: 9.16D-01 4.40D-02 E= -6333.46741599329 Delta-E= 8.893765799048 Rises=F Damp=F DIIS: error= 4.95D-02 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -6343.48211032176 IErMin= 2 ErrMin= 1.80D-02 ErrMax= 4.95D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.33D+00 BMatP= 1.32D+00 IDIUse=2 WtCom= 0.00D+00 WtEn= 1.00D+00 EnCoef did 9 forward-backward iterations Coeff-En: 0.545D+00 0.403D+00 0.524D-01 Coeff: 0.545D+00 0.403D+00 0.524D-01 Gap= 0.059 Goal= None Shift= 0.000 RMSDP=2.03D-03 MaxDP=4.87D-01 DE= 8.89D+00 OVMax= 8.91D-01 Cycle 4 Pass 0 IDiag 1: RMSU= 9.73D-04 CP: 9.65D-01 3.10D-01 1.90D-01 E= -6345.28661353096 Delta-E= -11.819197537670 Rises=F Damp=F DIIS: error= 1.56D-02 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6345.28661353096 IErMin= 4 ErrMin= 1.56D-02 ErrMax= 1.56D-02 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.43D-01 BMatP= 1.32D+00 IDIUse=3 WtCom= 8.44D-01 WtEn= 1.56D-01 Coeff-Com: 0.268D+00-0.243D-02-0.150D-01 0.750D+00 Coeff-En: 0.192D+00 0.000D+00 0.000D+00 0.808D+00 Coeff: 0.256D+00-0.205D-02-0.127D-01 0.759D+00 Gap= 0.068 Goal= None Shift= 0.000 RMSDP=9.00D-04 MaxDP=1.17D-01 DE=-1.18D+01 OVMax= 2.39D-01 Cycle 5 Pass 0 IDiag 1: RMSU= 6.72D-04 CP: 9.84D-01 2.66D-01 3.34D-02 5.00D-01 E= -6345.55823483603 Delta-E= -0.271621305077 Rises=F Damp=F DIIS: error= 9.28D-03 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6345.55823483603 IErMin= 5 ErrMin= 9.28D-03 ErrMax= 9.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-01 BMatP= 6.43D-01 IDIUse=3 WtCom= 9.07D-01 WtEn= 9.28D-02 Coeff-Com: 0.122D+00-0.844D-01-0.992D-02 0.510D+00 0.462D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.368D+00 0.632D+00 Coeff: 0.111D+00-0.765D-01-0.900D-02 0.497D+00 0.478D+00 Gap= 0.107 Goal= None Shift= 0.000 RMSDP=7.32D-04 MaxDP=1.30D-01 DE=-2.72D-01 OVMax= 2.80D-01 Cycle 6 Pass 0 IDiag 1: RMSU= 3.22D-04 CP: 9.81D-01 2.48D-01 8.44D-02 6.61D-01 6.53D-02 E= -6345.79491195757 Delta-E= -0.236677121533 Rises=F Damp=F DIIS: error= 5.21D-03 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6345.79491195757 IErMin= 6 ErrMin= 5.21D-03 ErrMax= 5.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-01 BMatP= 3.05D-01 IDIUse=3 WtCom= 9.48D-01 WtEn= 5.21D-02 Coeff-Com: 0.526D-01-0.536D-01 0.420D-02 0.284D+00 0.367D+00 0.346D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.294D+00 0.706D+00 Coeff: 0.499D-01-0.508D-01 0.398D-02 0.269D+00 0.363D+00 0.365D+00 Gap= 0.084 Goal= None Shift= 0.000 RMSDP=3.05D-04 MaxDP=4.37D-02 DE=-2.37D-01 OVMax= 1.13D-01 Cycle 7 Pass 0 IDiag 1: RMSU= 9.49D-05 CP: 9.79D-01 2.35D-01 8.89D-02 6.69D-01 3.46D-01 CP: 3.23D-01 E= -6345.92182251007 Delta-E= -0.126910552506 Rises=F Damp=F DIIS: error= 1.34D-03 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6345.92182251007 IErMin= 7 ErrMin= 1.34D-03 ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.31D-03 BMatP= 1.08D-01 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: 0.244D-01-0.302D-01 0.455D-02 0.127D+00 0.170D+00 0.224D+00 Coeff-Com: 0.480D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.127D-01 Coeff-En: 0.987D+00 Coeff: 0.241D-01-0.298D-01 0.449D-02 0.125D+00 0.168D+00 0.221D+00 Coeff: 0.487D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=6.56D-05 MaxDP=1.04D-02 DE=-1.27D-01 OVMax= 3.08D-02 Cycle 8 Pass 0 IDiag 1: RMSU= 5.16D-05 CP: 9.78D-01 2.33D-01 8.97D-02 6.70D-01 3.48D-01 CP: 3.59D-01 5.94D-01 E= -6345.92679383475 Delta-E= -0.004971324679 Rises=F Damp=F DIIS: error= 7.78D-04 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6345.92679383475 IErMin= 8 ErrMin= 7.78D-04 ErrMax= 7.78D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.94D-03 BMatP= 6.31D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.78D-03 Coeff-Com: 0.896D-02-0.165D-01 0.205D-02 0.284D-01 0.240D-01 0.686D-01 Coeff-Com: 0.361D+00 0.524D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.000D+00 Coeff-En: 0.237D+00 0.763D+00 Coeff: 0.889D-02-0.163D-01 0.204D-02 0.282D-01 0.238D-01 0.681D-01 Coeff: 0.360D+00 0.526D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=3.95D-05 MaxDP=5.20D-03 DE=-4.97D-03 OVMax= 1.37D-02 Cycle 9 Pass 0 IDiag 1: RMSU= 2.57D-05 CP: 9.79D-01 2.31D-01 9.16D-02 6.71D-01 3.27D-01 CP: 3.67D-01 6.99D-01 5.45D-01 E= -6345.92870986634 Delta-E= -0.001916031591 Rises=F Damp=F DIIS: error= 2.99D-04 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6345.92870986634 IErMin= 9 ErrMin= 2.99D-04 ErrMax= 2.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.41D-04 BMatP= 1.94D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.99D-03 Coeff-Com: 0.499D-02-0.104D-01 0.551D-03 0.599D-02-0.868D-02 0.169D-01 Coeff-Com: 0.178D+00 0.348D+00 0.465D+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 0.202D-01 0.980D+00 Coeff: 0.498D-02-0.103D-01 0.550D-03 0.597D-02-0.866D-02 0.169D-01 Coeff: 0.177D+00 0.347D+00 0.466D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=2.88D-03 DE=-1.92D-03 OVMax= 6.68D-03 Cycle 10 Pass 0 IDiag 1: RMSU= 1.40D-05 CP: 9.78D-01 2.29D-01 9.18D-02 6.71D-01 3.20D-01 CP: 3.71D-01 6.86D-01 6.53D-01 5.67D-01 E= -6345.92896250234 Delta-E= -0.000252636000 Rises=F Damp=F DIIS: error= 2.60D-04 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -6345.92896250234 IErMin=10 ErrMin= 2.60D-04 ErrMax= 2.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-04 BMatP= 3.41D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.60D-03 Coeff-Com: 0.240D-02-0.506D-02 0.216D-03-0.160D-02-0.143D-01-0.378D-02 Coeff-Com: 0.473D-01 0.134D+00 0.382D+00 0.459D+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 0.246D+00 0.754D+00 Coeff: 0.240D-02-0.505D-02 0.216D-03-0.159D-02-0.143D-01-0.377D-02 Coeff: 0.472D-01 0.134D+00 0.381D+00 0.460D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=9.89D-06 MaxDP=1.75D-03 DE=-2.53D-04 OVMax= 2.96D-03 Cycle 11 Pass 0 IDiag 1: RMSU= 5.14D-06 CP: 9.78D-01 2.28D-01 9.24D-02 6.71D-01 3.17D-01 CP: 3.65D-01 6.89D-01 6.23D-01 7.64D-01 6.24D-01 E= -6345.92908183639 Delta-E= -0.000119334047 Rises=F Damp=F DIIS: error= 1.14D-04 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -6345.92908183639 IErMin=11 ErrMin= 1.14D-04 ErrMax= 1.14D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.18D-05 BMatP= 1.21D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.14D-03 Coeff-Com: 0.899D-03-0.192D-02 0.202D-03-0.212D-02-0.871D-02-0.673D-02 Coeff-Com: -0.888D-02 0.133D-01 0.171D+00 0.332D+00 0.510D+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 0.000D+00 0.569D-01 0.943D+00 Coeff: 0.898D-03-0.192D-02 0.201D-03-0.212D-02-0.870D-02-0.672D-02 Coeff: -0.887D-02 0.132D-01 0.171D+00 0.332D+00 0.511D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=7.54D-04 DE=-1.19D-04 OVMax= 1.16D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 12 Pass 1 IDiag 1: E= -6345.92875779546 Delta-E= 0.000324040935 Rises=F Damp=F DIIS: error= 4.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6345.92875779546 IErMin= 1 ErrMin= 4.07D-05 ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=3.75D-06 MaxDP=7.54D-04 DE= 3.24D-04 OVMax= 2.37D-03 Cycle 13 Pass 1 IDiag 1: RMSU= 2.88D-05 CP: 1.00D+00 E= -6345.92874719638 Delta-E= 0.000010599077 Rises=F Damp=F DIIS: error= 8.67D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6345.92875779546 IErMin= 1 ErrMin= 4.07D-05 ErrMax= 8.67D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.32D-05 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.590D+00 0.410D+00 Coeff: 0.590D+00 0.410D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=5.74D-06 MaxDP=6.16D-04 DE= 1.06D-05 OVMax= 1.77D-03 Cycle 14 Pass 1 IDiag 1: RMSU= 5.57D-06 CP: 1.00D+00 9.52D-01 E= -6345.92876587956 Delta-E= -0.000018683178 Rises=F Damp=F DIIS: error= 5.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6345.92876587956 IErMin= 1 ErrMin= 4.07D-05 ErrMax= 5.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-06 BMatP= 1.36D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.929D-01 0.349D+00 0.559D+00 Coeff: 0.929D-01 0.349D+00 0.559D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=2.90D-06 MaxDP=4.05D-04 DE=-1.87D-05 OVMax= 9.38D-04 Cycle 15 Pass 1 IDiag 1: RMSU= 2.02D-06 CP: 1.00D+00 9.76D-01 6.49D-01 E= -6345.92877263591 Delta-E= -0.000006756349 Rises=F Damp=F DIIS: error= 2.60D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6345.92877263591 IErMin= 4 ErrMin= 2.60D-05 ErrMax= 2.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-06 BMatP= 7.87D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.833D-03 0.218D+00 0.427D+00 0.356D+00 Coeff: -0.833D-03 0.218D+00 0.427D+00 0.356D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=1.29D-06 MaxDP=2.13D-04 DE=-6.76D-06 OVMax= 4.43D-04 Cycle 16 Pass 1 IDiag 1: RMSU= 8.46D-07 CP: 1.00D+00 9.79D-01 6.97D-01 5.40D-01 E= -6345.92877503650 Delta-E= -0.000002400597 Rises=F Damp=F DIIS: error= 4.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6345.92877503650 IErMin= 5 ErrMin= 4.49D-06 ErrMax= 4.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.00D-08 BMatP= 2.17D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-02 0.121D+00 0.239D+00 0.222D+00 0.424D+00 Coeff: -0.566D-02 0.121D+00 0.239D+00 0.222D+00 0.424D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=3.23D-07 MaxDP=7.92D-05 DE=-2.40D-06 OVMax= 7.79D-05 Cycle 17 Pass 1 IDiag 1: RMSU= 1.82D-07 CP: 1.00D+00 9.81D-01 6.88D-01 5.41D-01 6.97D-01 E= -6345.92877509014 Delta-E= -0.000000053640 Rises=F Damp=F DIIS: error= 2.24D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6345.92877509014 IErMin= 6 ErrMin= 2.24D-06 ErrMax= 2.24D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-08 BMatP= 7.00D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.378D-02 0.634D-01 0.125D+00 0.121D+00 0.319D+00 0.375D+00 Coeff: -0.378D-02 0.634D-01 0.125D+00 0.121D+00 0.319D+00 0.375D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=1.25D-07 MaxDP=2.40D-05 DE=-5.36D-08 OVMax= 3.94D-05 Cycle 18 Pass 1 IDiag 1: RMSU= 9.26D-08 CP: 1.00D+00 9.82D-01 6.87D-01 5.15D-01 6.66D-01 CP: 6.91D-01 E= -6345.92877510760 Delta-E= -0.000000017455 Rises=F Damp=F DIIS: error= 6.52D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6345.92877510760 IErMin= 7 ErrMin= 6.52D-07 ErrMax= 6.52D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.34D-09 BMatP= 1.55D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.141D-02 0.187D-01 0.368D-01 0.369D-01 0.126D+00 0.250D+00 Coeff-Com: 0.532D+00 Coeff: -0.141D-02 0.187D-01 0.368D-01 0.369D-01 0.126D+00 0.250D+00 Coeff: 0.532D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=4.01D-08 MaxDP=6.34D-06 DE=-1.75D-08 OVMax= 1.07D-05 Cycle 19 Pass 1 IDiag 1: RMSU= 2.85D-08 CP: 1.00D+00 9.82D-01 6.86D-01 5.18D-01 6.66D-01 CP: 7.23D-01 7.25D-01 E= -6345.92877510741 Delta-E= 0.000000000187 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -6345.92877510760 IErMin= 8 ErrMin= 2.56D-07 ErrMax= 2.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.26D-10 BMatP= 1.34D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.518D-03 0.573D-02 0.113D-01 0.116D-01 0.460D-01 0.122D+00 Coeff-Com: 0.355D+00 0.448D+00 Coeff: -0.518D-03 0.573D-02 0.113D-01 0.116D-01 0.460D-01 0.122D+00 Coeff: 0.355D+00 0.448D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=2.20D-06 DE= 1.87D-10 OVMax= 4.96D-06 Cycle 20 Pass 1 IDiag 1: RMSU= 1.10D-08 CP: 1.00D+00 9.82D-01 6.86D-01 5.18D-01 6.68D-01 CP: 7.19D-01 7.77D-01 6.57D-01 E= -6345.92877510808 Delta-E= -0.000000000668 Rises=F Damp=F DIIS: error= 1.11D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6345.92877510808 IErMin= 9 ErrMin= 1.11D-07 ErrMax= 1.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.92D-11 BMatP= 2.26D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.190D-03 0.161D-02 0.324D-02 0.345D-02 0.164D-01 0.556D-01 Coeff-Com: 0.181D+00 0.321D+00 0.418D+00 Coeff: -0.190D-03 0.161D-02 0.324D-02 0.345D-02 0.164D-01 0.556D-01 Coeff: 0.181D+00 0.321D+00 0.418D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=5.69D-09 MaxDP=6.71D-07 DE=-6.68D-10 OVMax= 1.85D-06 SCF Done: E(RB97D) = -6345.92877511 A.U. after 20 cycles NFock= 20 Conv=0.57D-08 -V/T= 2.0004 KE= 6.343601863902D+03 PE=-3.446482287978D+04 EE= 1.206937089599D+04 Leave Link 502 at Wed Mar 8 11:32:16 2017, MaxMem= 2147483648 cpu: 4508.3 (Enter /share/apps/Gaussian/g09/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) (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) (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 -- -423.95747-423.95606 -53.25019 -53.24880 -47.67635 Alpha occ. eigenvalues -- -47.67549 -47.67496 -47.67454 -47.67412 -47.67314 Alpha occ. eigenvalues -- -9.91641 -9.91175 -9.91026 -9.90525 -9.90455 Alpha occ. eigenvalues -- -9.90244 -9.89760 -9.89755 -9.89389 -9.89323 Alpha occ. eigenvalues -- -9.89314 -9.89219 -9.88470 -9.88272 -9.88182 Alpha occ. eigenvalues -- -9.88165 -9.88156 -9.88014 -9.87956 -9.87858 Alpha occ. eigenvalues -- -9.87731 -9.87583 -9.87562 -9.87342 -9.87270 Alpha occ. eigenvalues -- -9.87133 -9.86641 -9.86577 -9.86472 -9.86417 Alpha occ. eigenvalues -- -9.86375 -9.86241 -9.84198 -9.84137 -9.84063 Alpha occ. eigenvalues -- -9.84048 -9.84047 -9.84034 -9.84030 -9.83995 Alpha occ. eigenvalues -- -9.83944 -9.83855 -9.83853 -9.83838 -9.83797 Alpha occ. eigenvalues -- -9.83781 -9.83600 -9.83447 -6.72176 -6.72038 Alpha occ. eigenvalues -- -4.83360 -4.83219 -4.83068 -4.82940 -4.82786 Alpha occ. eigenvalues -- -4.82642 -1.50322 -1.50290 -1.50185 -1.50159 Alpha occ. eigenvalues -- -1.50074 -1.49925 -1.49831 -1.49786 -1.49697 Alpha occ. eigenvalues -- -1.49649 -0.79350 -0.79047 -0.78251 -0.78197 Alpha occ. eigenvalues -- -0.75161 -0.74879 -0.74540 -0.74470 -0.72952 Alpha occ. eigenvalues -- -0.72728 -0.72352 -0.72342 -0.68389 -0.68118 Alpha occ. eigenvalues -- -0.66991 -0.66916 -0.66845 -0.66595 -0.66059 Alpha occ. eigenvalues -- -0.66030 -0.64389 -0.64268 -0.64257 -0.64216 Alpha occ. eigenvalues -- -0.64126 -0.64105 -0.63940 -0.63896 -0.58276 Alpha occ. eigenvalues -- -0.58119 -0.57809 -0.57646 -0.57540 -0.57168 Alpha occ. eigenvalues -- -0.55544 -0.55404 -0.54834 -0.54727 -0.53990 Alpha occ. eigenvalues -- -0.53887 -0.50705 -0.50093 -0.49633 -0.49468 Alpha occ. eigenvalues -- -0.49127 -0.48988 -0.46512 -0.46342 -0.45170 Alpha occ. eigenvalues -- -0.44637 -0.43980 -0.43693 -0.43218 -0.43120 Alpha occ. eigenvalues -- -0.42165 -0.41970 -0.41404 -0.41196 -0.40948 Alpha occ. eigenvalues -- -0.40596 -0.40379 -0.40228 -0.40167 -0.39955 Alpha occ. eigenvalues -- -0.39901 -0.39862 -0.38986 -0.38932 -0.38771 Alpha occ. eigenvalues -- -0.38639 -0.38522 -0.38041 -0.37550 -0.37528 Alpha occ. eigenvalues -- -0.37388 -0.37314 -0.37119 -0.37062 -0.36355 Alpha occ. eigenvalues -- -0.36261 -0.36174 -0.36111 -0.36005 -0.35991 Alpha occ. eigenvalues -- -0.35900 -0.35837 -0.35759 -0.35665 -0.35597 Alpha occ. eigenvalues -- -0.35347 -0.34725 -0.34353 -0.34045 -0.33599 Alpha occ. eigenvalues -- -0.33523 -0.32906 -0.32065 -0.31931 -0.31838 Alpha occ. eigenvalues -- -0.31746 -0.31624 -0.30955 -0.30805 -0.30614 Alpha occ. eigenvalues -- -0.30368 -0.30304 -0.30234 -0.29996 -0.29900 Alpha occ. eigenvalues -- -0.29782 -0.29721 -0.29343 -0.29218 -0.29068 Alpha occ. eigenvalues -- -0.28953 -0.28670 -0.28501 -0.28462 -0.28398 Alpha occ. eigenvalues -- -0.27611 -0.27536 -0.27087 -0.26926 -0.26507 Alpha occ. eigenvalues -- -0.25671 -0.23638 -0.23086 -0.22087 -0.21516 Alpha occ. eigenvalues -- -0.21113 -0.20834 -0.20190 -0.20039 -0.20024 Alpha occ. eigenvalues -- -0.19908 -0.17033 -0.14838 Alpha virt. eigenvalues -- -0.07167 -0.04224 -0.03702 -0.03210 -0.02915 Alpha virt. eigenvalues -- -0.02654 -0.02427 -0.02083 -0.01294 -0.00731 Alpha virt. eigenvalues -- -0.00206 0.02154 0.02747 0.02934 0.03702 Alpha virt. eigenvalues -- 0.04455 0.05115 0.05369 0.05474 0.05568 Alpha virt. eigenvalues -- 0.06024 0.06193 0.06777 0.06829 0.07505 Alpha virt. eigenvalues -- 0.07763 0.07810 0.08229 0.08324 0.08733 Alpha virt. eigenvalues -- 0.08775 0.09004 0.09422 0.09480 0.09596 Alpha virt. eigenvalues -- 0.09728 0.09913 0.10196 0.10352 0.10579 Alpha virt. eigenvalues -- 0.10857 0.10998 0.11141 0.11347 0.11547 Alpha virt. eigenvalues -- 0.11616 0.11677 0.12055 0.12776 0.12848 Alpha virt. eigenvalues -- 0.12946 0.13027 0.13512 0.13781 0.13997 Alpha virt. eigenvalues -- 0.14027 0.14157 0.14260 0.14518 0.14623 Alpha virt. eigenvalues -- 0.14724 0.14881 0.15196 0.15255 0.15337 Alpha virt. eigenvalues -- 0.15549 0.15859 0.15951 0.16055 0.16213 Alpha virt. eigenvalues -- 0.16496 0.16855 0.16928 0.17164 0.17301 Alpha virt. eigenvalues -- 0.17479 0.17581 0.17632 0.17890 0.18130 Alpha virt. eigenvalues -- 0.18366 0.18561 0.18828 0.18943 0.19178 Alpha virt. eigenvalues -- 0.19259 0.19591 0.19836 0.19911 0.20220 Alpha virt. eigenvalues -- 0.20363 0.20510 0.20726 0.20898 0.21081 Alpha virt. eigenvalues -- 0.21540 0.21801 0.22026 0.22207 0.22400 Alpha virt. eigenvalues -- 0.22617 0.22847 0.22904 0.23137 0.23443 Alpha virt. eigenvalues -- 0.23554 0.23692 0.23834 0.23912 0.24084 Alpha virt. eigenvalues -- 0.24413 0.24522 0.24797 0.24944 0.25124 Alpha virt. eigenvalues -- 0.25158 0.25573 0.25846 0.26066 0.26245 Alpha virt. eigenvalues -- 0.26421 0.26933 0.27309 0.27643 0.27674 Alpha virt. eigenvalues -- 0.28031 0.28107 0.28583 0.28712 0.29119 Alpha virt. eigenvalues -- 0.29432 0.29672 0.29907 0.30316 0.30462 Alpha virt. eigenvalues -- 0.30724 0.30864 0.30952 0.31207 0.31454 Alpha virt. eigenvalues -- 0.31508 0.31747 0.31981 0.32419 0.32628 Alpha virt. eigenvalues -- 0.32931 0.33271 0.33499 0.33608 0.33838 Alpha virt. eigenvalues -- 0.34119 0.34402 0.34612 0.34719 0.34847 Alpha virt. eigenvalues -- 0.35100 0.35379 0.35651 0.35684 0.35920 Alpha virt. eigenvalues -- 0.36301 0.36391 0.36680 0.37019 0.37389 Alpha virt. eigenvalues -- 0.37509 0.37674 0.37943 0.38382 0.38865 Alpha virt. eigenvalues -- 0.39167 0.39496 0.39622 0.39762 0.40007 Alpha virt. eigenvalues -- 0.40260 0.40734 0.40960 0.41046 0.41451 Alpha virt. eigenvalues -- 0.41676 0.41689 0.42002 0.42217 0.42343 Alpha virt. eigenvalues -- 0.42692 0.42941 0.43047 0.43171 0.43325 Alpha virt. eigenvalues -- 0.43489 0.43742 0.44030 0.44159 0.44283 Alpha virt. eigenvalues -- 0.44462 0.44773 0.44947 0.45119 0.45450 Alpha virt. eigenvalues -- 0.45673 0.46097 0.46255 0.46872 0.47140 Alpha virt. eigenvalues -- 0.47184 0.47541 0.47617 0.47960 0.48084 Alpha virt. eigenvalues -- 0.48423 0.48618 0.48816 0.49205 0.49374 Alpha virt. eigenvalues -- 0.49847 0.50103 0.50287 0.50453 0.50503 Alpha virt. eigenvalues -- 0.50673 0.51031 0.51129 0.51344 0.51442 Alpha virt. eigenvalues -- 0.51897 0.52185 0.52351 0.52370 0.52667 Alpha virt. eigenvalues -- 0.53068 0.53462 0.53553 0.53748 0.53810 Alpha virt. eigenvalues -- 0.54147 0.54303 0.54424 0.54463 0.54668 Alpha virt. eigenvalues -- 0.54792 0.55217 0.55231 0.55287 0.55666 Alpha virt. eigenvalues -- 0.55788 0.55939 0.56125 0.56218 0.56301 Alpha virt. eigenvalues -- 0.56447 0.56748 0.56840 0.56934 0.57061 Alpha virt. eigenvalues -- 0.57091 0.57239 0.57550 0.57625 0.57766 Alpha virt. eigenvalues -- 0.57955 0.58076 0.58205 0.58379 0.58616 Alpha virt. eigenvalues -- 0.58792 0.58983 0.59165 0.59299 0.59411 Alpha virt. eigenvalues -- 0.59507 0.59614 0.59824 0.60072 0.60304 Alpha virt. eigenvalues -- 0.60338 0.60458 0.60717 0.60896 0.61086 Alpha virt. eigenvalues -- 0.61304 0.61469 0.61565 0.61818 0.62020 Alpha virt. eigenvalues -- 0.62203 0.62335 0.62489 0.62686 0.62842 Alpha virt. eigenvalues -- 0.62931 0.63374 0.63414 0.63484 0.63699 Alpha virt. eigenvalues -- 0.63962 0.64174 0.64326 0.64594 0.64755 Alpha virt. eigenvalues -- 0.64903 0.65141 0.65164 0.65461 0.65648 Alpha virt. eigenvalues -- 0.65969 0.66076 0.66377 0.66566 0.66904 Alpha virt. eigenvalues -- 0.67019 0.67210 0.67378 0.67593 0.67831 Alpha virt. eigenvalues -- 0.68043 0.68299 0.68392 0.68660 0.68722 Alpha virt. eigenvalues -- 0.69120 0.69386 0.69421 0.69647 0.69851 Alpha virt. eigenvalues -- 0.70214 0.70320 0.70624 0.70662 0.70875 Alpha virt. eigenvalues -- 0.71336 0.71704 0.71974 0.72124 0.72260 Alpha virt. eigenvalues -- 0.72500 0.72730 0.72994 0.73113 0.73191 Alpha virt. eigenvalues -- 0.73556 0.73857 0.73879 0.73985 0.74304 Alpha virt. eigenvalues -- 0.74556 0.74808 0.75114 0.75304 0.75553 Alpha virt. eigenvalues -- 0.75697 0.76000 0.76351 0.76436 0.76685 Alpha virt. eigenvalues -- 0.76844 0.77278 0.77715 0.77895 0.78098 Alpha virt. eigenvalues -- 0.78492 0.78740 0.79221 0.79311 0.79562 Alpha virt. eigenvalues -- 0.79716 0.79838 0.80060 0.80258 0.80535 Alpha virt. eigenvalues -- 0.80936 0.80987 0.81150 0.81494 0.81743 Alpha virt. eigenvalues -- 0.82003 0.82168 0.82535 0.82748 0.82955 Alpha virt. eigenvalues -- 0.83231 0.83466 0.83758 0.84111 0.84160 Alpha virt. eigenvalues -- 0.84554 0.85036 0.85269 0.85434 0.85531 Alpha virt. eigenvalues -- 0.85747 0.86176 0.86453 0.86669 0.86750 Alpha virt. eigenvalues -- 0.87250 0.87337 0.87900 0.88033 0.88372 Alpha virt. eigenvalues -- 0.88720 0.88883 0.89020 0.89409 0.89555 Alpha virt. eigenvalues -- 0.90117 0.90583 0.90842 0.91218 0.91566 Alpha virt. eigenvalues -- 0.91594 0.91983 0.92119 0.92382 0.92615 Alpha virt. eigenvalues -- 0.92998 0.93084 0.93286 0.93782 0.93947 Alpha virt. eigenvalues -- 0.94311 0.94408 0.94944 0.95232 0.95381 Alpha virt. eigenvalues -- 0.95620 0.96030 0.96229 0.96637 0.97061 Alpha virt. eigenvalues -- 0.97291 0.97548 0.97991 0.98280 0.98373 Alpha virt. eigenvalues -- 0.98924 0.99358 0.99586 0.99830 1.00086 Alpha virt. eigenvalues -- 1.00278 1.00403 1.00572 1.00993 1.01416 Alpha virt. eigenvalues -- 1.01631 1.01876 1.02336 1.02567 1.02768 Alpha virt. eigenvalues -- 1.03353 1.03591 1.03662 1.04164 1.04339 Alpha virt. eigenvalues -- 1.04768 1.05220 1.05314 1.05485 1.05647 Alpha virt. eigenvalues -- 1.05958 1.06158 1.06548 1.06826 1.06949 Alpha virt. eigenvalues -- 1.07213 1.07285 1.07656 1.07981 1.08144 Alpha virt. eigenvalues -- 1.08880 1.09086 1.09182 1.09343 1.09525 Alpha virt. eigenvalues -- 1.09885 1.10125 1.10342 1.10623 1.11182 Alpha virt. eigenvalues -- 1.11344 1.11700 1.11826 1.12000 1.12287 Alpha virt. eigenvalues -- 1.12611 1.12684 1.12997 1.13482 1.13601 Alpha virt. eigenvalues -- 1.13872 1.14282 1.14456 1.14875 1.15071 Alpha virt. eigenvalues -- 1.15430 1.15511 1.15622 1.15844 1.16223 Alpha virt. eigenvalues -- 1.16423 1.16529 1.16956 1.17308 1.17589 Alpha virt. eigenvalues -- 1.17732 1.17867 1.18012 1.18274 1.18551 Alpha virt. eigenvalues -- 1.18784 1.19108 1.19166 1.19330 1.19587 Alpha virt. eigenvalues -- 1.19814 1.20058 1.20163 1.20380 1.20582 Alpha virt. eigenvalues -- 1.20968 1.21302 1.21460 1.21755 1.21826 Alpha virt. eigenvalues -- 1.22098 1.22261 1.22613 1.22845 1.23339 Alpha virt. eigenvalues -- 1.23515 1.23525 1.23778 1.24201 1.24359 Alpha virt. eigenvalues -- 1.24726 1.24899 1.24987 1.25623 1.25755 Alpha virt. eigenvalues -- 1.26216 1.26491 1.26781 1.26908 1.27326 Alpha virt. eigenvalues -- 1.27485 1.27757 1.27913 1.28240 1.28625 Alpha virt. eigenvalues -- 1.28966 1.29099 1.29602 1.30001 1.30516 Alpha virt. eigenvalues -- 1.30805 1.31015 1.31312 1.31707 1.31759 Alpha virt. eigenvalues -- 1.32326 1.32878 1.33114 1.33289 1.33669 Alpha virt. eigenvalues -- 1.33859 1.34106 1.34320 1.34751 1.34921 Alpha virt. eigenvalues -- 1.35194 1.35832 1.36185 1.36332 1.36727 Alpha virt. eigenvalues -- 1.36948 1.37280 1.37655 1.37728 1.38243 Alpha virt. eigenvalues -- 1.38799 1.39193 1.39781 1.39812 1.39928 Alpha virt. eigenvalues -- 1.40749 1.40974 1.41170 1.41950 1.42513 Alpha virt. eigenvalues -- 1.43123 1.43352 1.43573 1.44115 1.44312 Alpha virt. eigenvalues -- 1.44446 1.45170 1.45631 1.45751 1.46142 Alpha virt. eigenvalues -- 1.46803 1.47004 1.47359 1.47570 1.48243 Alpha virt. eigenvalues -- 1.48550 1.48741 1.49343 1.49451 1.49732 Alpha virt. eigenvalues -- 1.50021 1.50298 1.50820 1.51017 1.51438 Alpha virt. eigenvalues -- 1.51498 1.52092 1.52136 1.52524 1.52653 Alpha virt. eigenvalues -- 1.53020 1.53404 1.53635 1.53917 1.54389 Alpha virt. eigenvalues -- 1.54571 1.54717 1.55093 1.55448 1.55715 Alpha virt. eigenvalues -- 1.55855 1.56576 1.57079 1.57151 1.57617 Alpha virt. eigenvalues -- 1.57761 1.58059 1.58707 1.59304 1.59636 Alpha virt. eigenvalues -- 1.59768 1.60376 1.60837 1.61025 1.61551 Alpha virt. eigenvalues -- 1.61836 1.62558 1.62889 1.63443 1.63593 Alpha virt. eigenvalues -- 1.64341 1.65166 1.65687 1.66335 1.67326 Alpha virt. eigenvalues -- 1.67625 1.68389 1.68778 1.69591 1.70550 Alpha virt. eigenvalues -- 1.70704 1.71972 1.72178 1.73363 1.73647 Alpha virt. eigenvalues -- 1.74359 1.75084 1.75983 1.77103 1.77351 Alpha virt. eigenvalues -- 1.77911 1.78403 1.79121 1.79901 1.80399 Alpha virt. eigenvalues -- 1.80962 1.81547 1.82175 1.82899 1.83422 Alpha virt. eigenvalues -- 1.83768 1.84650 1.84702 1.84983 1.85254 Alpha virt. eigenvalues -- 1.85509 1.85970 1.86105 1.86470 1.86694 Alpha virt. eigenvalues -- 1.86766 1.87059 1.87482 1.88138 1.88517 Alpha virt. eigenvalues -- 1.88670 1.89201 1.89490 1.89634 1.89978 Alpha virt. eigenvalues -- 1.90490 1.90780 1.90933 1.91226 1.92315 Alpha virt. eigenvalues -- 1.92511 1.92766 1.92978 1.93337 1.93911 Alpha virt. eigenvalues -- 1.94035 1.94426 1.94824 1.95035 1.95324 Alpha virt. eigenvalues -- 1.95661 1.96038 1.96343 1.96508 1.97295 Alpha virt. eigenvalues -- 1.97689 1.97924 1.98146 1.99316 1.99686 Alpha virt. eigenvalues -- 1.99911 2.00067 2.00690 2.00855 2.01274 Alpha virt. eigenvalues -- 2.01764 2.01845 2.01992 2.02252 2.02505 Alpha virt. eigenvalues -- 2.03259 2.03724 2.04814 2.07592 2.08408 Alpha virt. eigenvalues -- 2.09995 2.10309 2.10948 2.11238 2.11784 Alpha virt. eigenvalues -- 2.12750 2.13382 2.13451 2.13621 2.14763 Alpha virt. eigenvalues -- 2.15105 2.15989 2.17624 2.18102 2.18711 Alpha virt. eigenvalues -- 2.18858 2.19790 2.20970 2.21494 2.21785 Alpha virt. eigenvalues -- 2.22291 2.22692 2.22893 2.23116 2.23811 Alpha virt. eigenvalues -- 2.24295 2.25144 2.25699 2.25876 2.25979 Alpha virt. eigenvalues -- 2.26311 2.26379 2.26778 2.27586 2.27893 Alpha virt. eigenvalues -- 2.28160 2.28608 2.28677 2.29220 2.29752 Alpha virt. eigenvalues -- 2.30226 2.30891 2.31034 2.31421 2.32074 Alpha virt. eigenvalues -- 2.32304 2.32837 2.33044 2.33737 2.34756 Alpha virt. eigenvalues -- 2.34985 2.35503 2.35766 2.36407 2.36510 Alpha virt. eigenvalues -- 2.36987 2.37707 2.37939 2.38337 2.38520 Alpha virt. eigenvalues -- 2.39213 2.39583 2.40466 2.41356 2.41864 Alpha virt. eigenvalues -- 2.42512 2.42713 2.43163 2.43322 2.43448 Alpha virt. eigenvalues -- 2.43990 2.44389 2.44692 2.45027 2.45325 Alpha virt. eigenvalues -- 2.45751 2.46135 2.46169 2.46430 2.46772 Alpha virt. eigenvalues -- 2.47368 2.47617 2.47975 2.48344 2.48600 Alpha virt. eigenvalues -- 2.49001 2.49037 2.49491 2.49896 2.50452 Alpha virt. eigenvalues -- 2.50612 2.50874 2.51123 2.51369 2.51561 Alpha virt. eigenvalues -- 2.51876 2.52090 2.52432 2.52794 2.52906 Alpha virt. eigenvalues -- 2.53321 2.53662 2.53722 2.53954 2.54303 Alpha virt. eigenvalues -- 2.54539 2.54977 2.55167 2.55313 2.55503 Alpha virt. eigenvalues -- 2.56034 2.56236 2.56575 2.56763 2.57179 Alpha virt. eigenvalues -- 2.57270 2.57736 2.58012 2.58617 2.58954 Alpha virt. eigenvalues -- 2.59216 2.59390 2.59618 2.59928 2.60197 Alpha virt. eigenvalues -- 2.60380 2.60452 2.60610 2.61175 2.61381 Alpha virt. eigenvalues -- 2.61653 2.61874 2.62125 2.62293 2.62456 Alpha virt. eigenvalues -- 2.62770 2.62869 2.63205 2.63367 2.63664 Alpha virt. eigenvalues -- 2.64158 2.64256 2.64329 2.64394 2.64623 Alpha virt. eigenvalues -- 2.64879 2.65568 2.66027 2.66790 2.67114 Alpha virt. eigenvalues -- 2.67447 2.67959 2.68441 2.68800 2.69073 Alpha virt. eigenvalues -- 2.69575 2.69787 2.70139 2.70649 2.71173 Alpha virt. eigenvalues -- 2.72079 2.72395 2.72840 2.73485 2.73790 Alpha virt. eigenvalues -- 2.74551 2.74898 2.75284 2.76037 2.76324 Alpha virt. eigenvalues -- 2.76643 2.76964 2.77282 2.77677 2.78289 Alpha virt. eigenvalues -- 2.78916 2.79238 2.79670 2.79913 2.80675 Alpha virt. eigenvalues -- 2.81258 2.81764 2.82088 2.82161 2.82251 Alpha virt. eigenvalues -- 2.82678 2.83505 2.83795 2.84188 2.84718 Alpha virt. eigenvalues -- 2.84986 2.85467 2.85737 2.86169 2.86408 Alpha virt. eigenvalues -- 2.86515 2.87133 2.87716 2.88095 2.88929 Alpha virt. eigenvalues -- 2.89487 2.90114 2.90553 2.90791 2.91254 Alpha virt. eigenvalues -- 2.91657 2.92079 2.92807 2.93022 2.93288 Alpha virt. eigenvalues -- 2.93832 2.94363 2.94422 2.95367 2.95583 Alpha virt. eigenvalues -- 2.95689 2.96092 2.96639 2.97574 2.98140 Alpha virt. eigenvalues -- 2.98272 2.99263 2.99380 2.99950 3.00023 Alpha virt. eigenvalues -- 3.00681 3.01022 3.01643 3.01914 3.02456 Alpha virt. eigenvalues -- 3.03544 3.04316 3.05259 3.05825 3.06834 Alpha virt. eigenvalues -- 3.06976 3.08800 3.09201 3.09331 3.09657 Alpha virt. eigenvalues -- 3.10168 3.10284 3.10720 3.11057 3.11405 Alpha virt. eigenvalues -- 3.11969 3.12123 3.12836 3.13108 3.13358 Alpha virt. eigenvalues -- 3.13815 3.14203 3.14428 3.14883 3.15152 Alpha virt. eigenvalues -- 3.15595 3.15694 3.15898 3.16202 3.16708 Alpha virt. eigenvalues -- 3.16950 3.17608 3.17671 3.17827 3.18416 Alpha virt. eigenvalues -- 3.18614 3.18737 3.19180 3.19364 3.19773 Alpha virt. eigenvalues -- 3.20247 3.20501 3.20745 3.21123 3.21647 Alpha virt. eigenvalues -- 3.21746 3.21902 3.22720 3.22989 3.23302 Alpha virt. eigenvalues -- 3.23731 3.23965 3.24339 3.24778 3.24870 Alpha virt. eigenvalues -- 3.24921 3.25252 3.25509 3.25996 3.26112 Alpha virt. eigenvalues -- 3.26275 3.26613 3.27133 3.27304 3.27725 Alpha virt. eigenvalues -- 3.28221 3.28946 3.29377 3.30171 3.30258 Alpha virt. eigenvalues -- 3.30491 3.30609 3.31181 3.31630 3.31713 Alpha virt. eigenvalues -- 3.32165 3.32365 3.32735 3.32775 3.33287 Alpha virt. eigenvalues -- 3.33803 3.33880 3.34290 3.34729 3.35324 Alpha virt. eigenvalues -- 3.35393 3.35762 3.36004 3.36353 3.36835 Alpha virt. eigenvalues -- 3.37361 3.37494 3.37891 3.38288 3.38522 Alpha virt. eigenvalues -- 3.38654 3.38986 3.39155 3.39475 3.39655 Alpha virt. eigenvalues -- 3.39910 3.40363 3.40720 3.40877 3.41175 Alpha virt. eigenvalues -- 3.41386 3.41491 3.41573 3.41828 3.42089 Alpha virt. eigenvalues -- 3.42619 3.42739 3.43244 3.43341 3.43490 Alpha virt. eigenvalues -- 3.43735 3.44092 3.44334 3.44610 3.44891 Alpha virt. eigenvalues -- 3.45444 3.45560 3.45870 3.46057 3.46488 Alpha virt. eigenvalues -- 3.46621 3.46958 3.47360 3.47472 3.47645 Alpha virt. eigenvalues -- 3.48050 3.48305 3.48558 3.48899 3.49089 Alpha virt. eigenvalues -- 3.49472 3.49731 3.49937 3.50191 3.50545 Alpha virt. eigenvalues -- 3.50919 3.51137 3.51445 3.51665 3.51897 Alpha virt. eigenvalues -- 3.52250 3.52400 3.52511 3.52713 3.53268 Alpha virt. eigenvalues -- 3.53809 3.54052 3.54250 3.54564 3.54842 Alpha virt. eigenvalues -- 3.55034 3.55459 3.55602 3.56223 3.56472 Alpha virt. eigenvalues -- 3.56874 3.56930 3.57321 3.57623 3.57918 Alpha virt. eigenvalues -- 3.58178 3.58463 3.58731 3.58756 3.59189 Alpha virt. eigenvalues -- 3.59362 3.59696 3.59848 3.60180 3.60505 Alpha virt. eigenvalues -- 3.61388 3.61620 3.61936 3.62146 3.62429 Alpha virt. eigenvalues -- 3.62626 3.62729 3.63140 3.63417 3.63887 Alpha virt. eigenvalues -- 3.64345 3.64599 3.65133 3.65192 3.65452 Alpha virt. eigenvalues -- 3.65747 3.65964 3.66168 3.66588 3.67289 Alpha virt. eigenvalues -- 3.67463 3.67673 3.67947 3.68798 3.68967 Alpha virt. eigenvalues -- 3.69225 3.69674 3.69989 3.70276 3.70738 Alpha virt. eigenvalues -- 3.71111 3.71375 3.71562 3.71681 3.71934 Alpha virt. eigenvalues -- 3.72638 3.73017 3.73350 3.73722 3.73919 Alpha virt. eigenvalues -- 3.74581 3.75070 3.75602 3.75832 3.76553 Alpha virt. eigenvalues -- 3.77172 3.77930 3.78158 3.78960 3.79156 Alpha virt. eigenvalues -- 3.79390 3.80056 3.80750 3.81233 3.81595 Alpha virt. eigenvalues -- 3.82815 3.82933 3.84270 3.85352 3.86200 Alpha virt. eigenvalues -- 3.86394 3.86520 3.86973 3.87749 3.88294 Alpha virt. eigenvalues -- 3.88558 3.89231 3.89781 3.90315 3.90632 Alpha virt. eigenvalues -- 3.91890 3.92354 3.92621 3.93073 3.93750 Alpha virt. eigenvalues -- 3.94266 3.94587 3.95031 3.95335 3.95819 Alpha virt. eigenvalues -- 3.96421 3.97037 3.97291 3.97596 3.97978 Alpha virt. eigenvalues -- 4.01209 4.01451 4.01889 4.02858 4.03911 Alpha virt. eigenvalues -- 4.05260 4.05950 4.06399 4.07676 4.09608 Alpha virt. eigenvalues -- 4.10088 4.11569 4.11897 4.12295 4.12568 Alpha virt. eigenvalues -- 4.12973 4.14985 4.16264 4.17235 4.17514 Alpha virt. eigenvalues -- 4.18798 4.19522 4.20354 4.21671 4.24391 Alpha virt. eigenvalues -- 4.25205 4.26151 4.27259 4.27645 4.29290 Alpha virt. eigenvalues -- 4.30977 4.31988 4.33098 4.36510 4.37533 Alpha virt. eigenvalues -- 4.37754 4.46095 4.46622 4.46728 4.47261 Alpha virt. eigenvalues -- 4.47381 4.47666 4.47852 4.47956 4.48189 Alpha virt. eigenvalues -- 4.48381 4.48677 4.48858 4.49034 4.49120 Alpha virt. eigenvalues -- 4.49251 4.49342 4.49495 4.49659 4.50076 Alpha virt. eigenvalues -- 4.50374 4.50617 4.50765 4.51281 4.51451 Alpha virt. eigenvalues -- 4.52918 4.53169 4.53459 4.53756 4.54038 Alpha virt. eigenvalues -- 4.54267 4.54401 4.54614 4.54938 4.55296 Alpha virt. eigenvalues -- 4.55479 4.55657 4.55747 4.56241 4.56498 Alpha virt. eigenvalues -- 4.56832 4.57295 4.57669 4.58209 4.58403 Alpha virt. eigenvalues -- 4.58726 4.59227 4.59362 4.60209 4.63611 Alpha virt. eigenvalues -- 4.64113 4.64556 4.65100 4.69731 4.70083 Alpha virt. eigenvalues -- 4.70494 4.70561 4.73100 4.73283 4.73307 Alpha virt. eigenvalues -- 4.73848 4.81851 4.82401 4.82791 4.83159 Alpha virt. eigenvalues -- 4.89075 4.89849 4.91009 4.92092 5.21967 Alpha virt. eigenvalues -- 5.22642 5.24626 5.24889 6.24049 6.25427 Alpha virt. eigenvalues -- 6.38797 6.41597 6.46565 6.49694 6.79816 Alpha virt. eigenvalues -- 6.82678 14.79938 23.58818 23.59124 23.60346 Alpha virt. eigenvalues -- 23.60616 23.80637 23.81478 23.81816 23.81865 Alpha virt. eigenvalues -- 23.82139 23.82752 23.83323 23.83978 23.99722 Alpha virt. eigenvalues -- 24.00618 24.01948 24.02360 24.02515 24.03401 Alpha virt. eigenvalues -- 24.04139 24.04241 24.04385 24.05130 24.05554 Alpha virt. eigenvalues -- 24.05958 24.07056 24.08030 24.08306 24.08935 Alpha virt. eigenvalues -- 24.12298 24.12748 24.12860 24.13045 24.14220 Alpha virt. eigenvalues -- 24.14370 24.14535 24.14738 24.14958 24.15068 Alpha virt. eigenvalues -- 24.15289 24.15383 24.15709 24.15954 24.16137 Alpha virt. eigenvalues -- 24.16470 24.16833 24.17496 24.18490 24.18938 Alpha virt. eigenvalues -- 47.85850 47.86968 242.37336 242.39486 242.51746 Alpha virt. eigenvalues -- 242.54491 242.61172 242.62151 900.66354 900.67738 Condensed to atoms (all electrons): Mulliken charges: 1 1 Sn 0.774787 2 As 0.071166 3 As 0.081298 4 C -0.496141 5 C 0.160815 6 C -0.035082 7 H 0.023552 8 C -0.063098 9 H 0.014207 10 C -0.039750 11 H 0.015858 12 C 0.157259 13 C -0.101863 14 H 0.057868 15 C -0.188825 16 H 0.076518 17 H 0.067150 18 H 0.070868 19 C -0.210325 20 H 0.067026 21 H 0.079416 22 H 0.082435 23 C -0.142750 24 H 0.078630 25 C -0.207431 26 H 0.075072 27 H 0.075116 28 H 0.074161 29 C -0.174703 30 H 0.067963 31 H 0.072767 32 H 0.090039 33 C -0.667208 34 C 0.231014 35 C -0.015570 36 H 0.027605 37 C -0.073591 38 H 0.016929 39 C -0.020254 40 H 0.019254 41 C 0.190446 42 C -0.154931 43 H 0.078157 44 C -0.182277 45 H 0.109839 46 H 0.070647 47 H 0.064223 48 C -0.178098 49 H 0.067748 50 H 0.076232 51 H 0.081016 52 C -0.123946 53 H 0.095039 54 C -0.207387 55 H 0.105992 56 H 0.073900 57 H 0.066751 58 C -0.182885 59 H 0.065597 60 H 0.069693 61 H 0.097254 62 C -0.492578 63 C 0.167150 64 C -0.025273 65 H 0.022302 66 C -0.072244 67 H 0.013576 68 C -0.048241 69 H 0.021327 70 C 0.165197 71 C -0.114931 72 H 0.061977 73 C -0.191842 74 H 0.076534 75 H 0.078887 76 H 0.069798 77 C -0.221126 78 H 0.067933 79 H 0.089394 80 H 0.086502 81 C -0.168576 82 H 0.074722 83 C -0.207304 84 H 0.074978 85 H 0.076857 86 H 0.074855 87 C -0.167707 88 H 0.070126 89 H 0.070830 90 H 0.093508 91 C -0.661198 92 C 0.140941 93 C -0.003868 94 H 0.026656 95 C -0.081058 96 H 0.019603 97 C -0.016208 98 H 0.021291 99 C 0.211759 100 C -0.132672 101 H 0.088013 102 C -0.172572 103 H 0.100457 104 H 0.073738 105 H 0.066620 106 C -0.185205 107 H 0.069709 108 H 0.077212 109 H 0.081016 110 C -0.108094 111 H 0.072627 112 C -0.205819 113 H 0.108216 114 H 0.073953 115 H 0.064301 116 C -0.182094 117 H 0.067089 118 H 0.070953 119 H 0.092811 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Sn 0.774787 2 As 0.071166 3 As 0.081298 4 C -0.496141 5 C 0.160815 6 C -0.011530 8 C -0.048892 10 C -0.023892 12 C 0.157259 13 C -0.043995 15 C 0.025710 19 C 0.018553 23 C -0.064120 25 C 0.016918 29 C 0.056065 33 C -0.667208 34 C 0.231014 35 C 0.012035 37 C -0.056661 39 C -0.001001 41 C 0.190446 42 C -0.076774 44 C 0.062432 48 C 0.046899 52 C -0.028907 54 C 0.039257 58 C 0.049660 62 C -0.492578 63 C 0.167150 64 C -0.002972 66 C -0.058668 68 C -0.026913 70 C 0.165197 71 C -0.052954 73 C 0.033378 77 C 0.022703 81 C -0.093854 83 C 0.019385 87 C 0.066757 91 C -0.661198 92 C 0.140941 93 C 0.022788 95 C -0.061455 97 C 0.005082 99 C 0.211759 100 C -0.044659 102 C 0.068243 106 C 0.042732 110 C -0.035467 112 C 0.040651 116 C 0.048759 Electronic spatial extent (au): = 30874.0143 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1453 Y= -0.2049 Z= -1.2257 Tot= 1.2511 Quadrupole moment (field-independent basis, Debye-Ang): XX= -340.8680 YY= -328.7142 ZZ= -338.4899 XY= -2.8828 XZ= -0.1773 YZ= 0.1770 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.8440 YY= 7.3098 ZZ= -2.4659 XY= -2.8828 XZ= -0.1773 YZ= 0.1770 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 8.2959 YYY= -0.5859 ZZZ= -17.6924 XYY= -3.0519 XXY= -1.8235 XXZ= -29.2121 XZZ= 3.3366 YZZ= -2.2015 YYZ= -32.0262 XYZ= -16.3916 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -22498.2313 YYYY= -11210.6710 ZZZZ= -7310.9687 XXXY= 166.7953 XXXZ= -23.1845 YYYX= -34.0042 YYYZ= 7.1603 ZZZX= 7.6950 ZZZY= 4.6379 XXYY= -5818.7767 XXZZ= -5044.3712 YYZZ= -3063.2069 XXYZ= -4.7201 YYXZ= -0.2855 ZZXY= -24.7640 N-N= 9.705921344783D+03 E-N=-3.446482287769D+04 KE= 6.343601863902D+03 Leave Link 601 at Wed Mar 8 11:32:18 2017, MaxMem= 2147483648 cpu: 6.6 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136876 LenP2D= 284612. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 11:32:22 2017, MaxMem= 2147483648 cpu: 33.5 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 11:32:22 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 11:33:32 2017, MaxMem= 2147483648 cpu: 560.1 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 5.71569049D-02-8.06250626D-02-4.82211270D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.001288396 -0.002856526 -0.008637666 2 33 0.003248073 -0.001014508 0.010068701 3 33 -0.005042616 0.008036199 0.006863212 4 6 0.000509628 0.005206464 -0.000246331 5 6 0.005781965 0.001878128 -0.001474342 6 6 -0.055065862 0.102412264 0.040119325 7 1 0.064127870 -0.111415274 -0.043711837 8 6 0.062531643 0.096738820 0.005929433 9 1 -0.067123957 -0.117103291 -0.011778309 10 6 0.113568626 0.015681145 -0.029755271 11 1 -0.131257153 -0.008957902 0.037313359 12 6 0.001338059 0.007332707 -0.001440034 13 6 -0.030168373 -0.055952171 -0.014042507 14 1 0.032883265 0.066456399 0.020624459 15 6 -0.046788201 0.064811760 -0.050713475 16 1 -0.014611097 0.016614234 0.099591769 17 1 0.098143632 0.003719843 -0.020609467 18 1 -0.035467945 -0.090489196 -0.022646858 19 6 -0.018240124 0.012648669 0.088496100 20 1 -0.039184870 -0.088406640 -0.029357808 21 1 0.099856905 0.000597951 -0.017037661 22 1 -0.043274016 0.073516011 -0.054449644 23 6 -0.021915388 -0.058493247 0.016422018 24 1 0.028698368 0.065419182 -0.028123020 25 6 0.092758036 -0.006878646 0.011878761 26 1 -0.017615847 -0.001969788 -0.100347870 27 1 -0.039561207 0.085631895 0.039966718 28 1 -0.046566069 -0.078988034 0.042200757 29 6 -0.010664473 0.001983884 -0.085077034 30 1 -0.041182333 -0.084427340 0.040388514 31 1 -0.042703310 0.082006265 0.042779497 32 1 0.099467053 0.000978022 0.020368585 33 6 0.002461744 -0.002088980 0.006070270 34 6 -0.004752992 0.002704671 -0.004447518 35 6 0.049296095 0.018147838 0.106612254 36 1 -0.051623987 -0.032619922 -0.121258220 37 6 0.056786697 -0.082766846 0.061519972 38 1 -0.066659873 0.093478538 -0.072788983 39 6 0.015939085 -0.109462678 -0.029113613 40 1 -0.011920926 0.126424576 0.045213119 41 6 0.003323931 -0.003381572 0.001704631 42 6 -0.039189039 0.033555777 -0.029197684 43 1 0.044622108 -0.044799404 0.042164981 44 6 0.080070946 0.044209824 0.006811334 45 1 -0.037821312 -0.008085860 0.092421404 46 1 0.011013732 -0.092682159 -0.038382446 47 1 -0.063234587 0.053667359 -0.057416537 48 6 -0.033832241 0.002520186 0.084411161 49 1 -0.059808590 0.053621303 -0.061446731 50 1 0.007436903 -0.093900796 -0.036010649 51 1 0.091286483 0.042685039 0.000717591 52 6 -0.047011245 0.039342969 -0.025550309 53 1 0.055294744 -0.047922243 0.022162153 54 6 -0.039483146 -0.085113497 -0.003633447 55 1 0.073911400 0.003691554 -0.069582387 56 1 0.039100342 0.021213800 0.091671937 57 1 -0.068973070 0.070435663 -0.022050780 58 6 0.064408669 0.000647625 -0.062561243 59 1 -0.078326654 0.058228787 -0.029632872 60 1 0.035121812 0.033714550 0.090173821 61 1 -0.031827047 -0.094965024 0.010614882 62 6 -0.003632284 -0.006388685 0.002669627 63 6 -0.001068250 -0.000168229 -0.000972354 64 6 0.041908150 -0.055193188 0.097795206 65 1 -0.060791362 0.056734891 -0.108905012 66 6 -0.056676494 -0.069089184 0.071549463 67 1 0.071544952 0.082341482 -0.083331215 68 6 -0.112722426 -0.036404111 -0.014761282 69 1 0.128774924 0.033059303 0.028623967 70 6 0.000476405 -0.002318250 0.002420024 71 6 0.030132134 0.035419449 -0.045853269 72 1 -0.034738725 -0.039803854 0.053153558 73 6 0.049209083 -0.080518447 0.007935184 74 1 0.008437302 0.052504426 0.086946071 75 1 -0.097208115 -0.020542505 -0.017507979 76 1 0.036808939 0.056074151 -0.075112016 77 6 0.007245581 0.044849438 0.080836533 78 1 0.034992695 0.057608451 -0.075986818 79 1 -0.096182847 -0.023256568 -0.016793369 80 1 0.054479493 -0.085376711 0.003486695 81 6 0.021777484 0.067066864 -0.018961601 82 1 -0.022018655 -0.072896925 0.013252197 83 6 -0.097384556 -0.001947156 -0.002715798 84 1 0.034666230 -0.051275076 -0.081565428 85 1 0.035638911 -0.043447119 0.085222935 86 1 0.034308639 0.094881354 -0.004791149 87 6 0.025012944 -0.053249953 -0.070138012 88 1 0.034568017 0.094846949 -0.013224496 89 1 0.035760070 -0.037731286 0.088449928 90 1 -0.101134148 0.001895403 0.004192540 91 6 -0.000410916 0.002149084 0.004099325 92 6 0.001927310 0.004997850 -0.005417506 93 6 -0.054200914 0.054480637 0.091325037 94 1 0.059203191 -0.054290766 -0.108139798 95 6 -0.044473828 0.108524252 -0.005796009 96 1 0.050912711 -0.126308253 0.006787787 97 6 0.004985616 0.065457469 -0.097268734 98 1 -0.007257504 -0.072215041 0.115414564 99 6 -0.003196623 0.005211482 -0.004233870 100 6 0.035836660 -0.053913565 0.007894995 101 1 -0.040676762 0.063200044 -0.000486372 102 6 -0.089157234 -0.022977313 0.008878568 103 1 0.026166783 0.052951178 0.081629995 104 1 0.013632187 0.058672724 -0.081990695 105 1 0.058263342 -0.083085676 -0.006393955 106 6 0.020291954 0.046503919 0.076590591 107 1 0.062908453 -0.079320649 -0.010109524 108 1 0.008303713 0.057989214 -0.082004163 109 1 -0.095255480 -0.034881914 0.006907102 110 6 0.031860384 -0.052028334 0.005161075 111 1 -0.043397541 0.061065648 -0.015268509 112 6 0.052879925 0.055368807 -0.048435746 113 1 -0.072319591 -0.034874104 -0.061070397 114 1 -0.042867642 0.046383564 0.078591850 115 1 0.054443309 -0.079676792 0.035089040 116 6 -0.061733835 -0.022744010 -0.054044036 117 1 0.061810538 -0.078540313 0.019899089 118 1 -0.037832787 0.036246111 0.088322562 119 1 0.053791835 0.072761472 -0.044604558 ------------------------------------------------------------------- Cartesian Forces: Max 0.131257153 RMS 0.055478265 Leave Link 716 at Wed Mar 8 11:33:32 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.137258997 RMS 0.034387753 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 = .34388D-01 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 0.00276 0.00278 0.00281 0.00294 Eigenvalues --- 0.00312 0.00317 0.00319 0.00387 0.00388 Eigenvalues --- 0.00392 0.00401 0.00405 0.00406 0.00407 Eigenvalues --- 0.00414 0.00429 0.00444 0.00453 0.00458 Eigenvalues --- 0.00496 0.00533 0.00541 0.00549 0.00565 Eigenvalues --- 0.01305 0.01316 0.01359 0.01361 0.01376 Eigenvalues --- 0.01393 0.01423 0.01428 0.01454 0.01461 Eigenvalues --- 0.01484 0.01486 0.01817 0.01885 0.01981 Eigenvalues --- 0.01993 0.02126 0.02139 0.02156 0.02180 Eigenvalues --- 0.02276 0.02279 0.02288 0.02302 0.02333 Eigenvalues --- 0.02348 0.02355 0.02357 0.02379 0.02394 Eigenvalues --- 0.02401 0.02404 0.02428 0.02452 0.02476 Eigenvalues --- 0.02479 0.03753 0.03810 0.03838 0.03876 Eigenvalues --- 0.03892 0.03921 0.03940 0.03941 0.04825 Eigenvalues --- 0.04870 0.04876 0.04882 0.04893 0.04924 Eigenvalues --- 0.04951 0.05015 0.05551 0.05564 0.05577 Eigenvalues --- 0.05577 0.05602 0.05694 0.05732 0.05739 Eigenvalues --- 0.05745 0.05748 0.05749 0.05752 0.05753 Eigenvalues --- 0.05753 0.05756 0.05766 0.05766 0.05768 Eigenvalues --- 0.05769 0.05770 0.05771 0.05774 0.05811 Eigenvalues --- 0.05816 0.05821 0.05822 0.05823 0.05824 Eigenvalues --- 0.05826 0.05827 0.05834 0.05834 0.05837 Eigenvalues --- 0.05840 0.05853 0.05861 0.05889 0.05898 Eigenvalues --- 0.05908 0.05920 0.07721 0.07825 0.09441 Eigenvalues --- 0.09523 0.10864 0.11004 0.13470 0.13618 Eigenvalues --- 0.14290 0.14335 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16264 0.16388 0.16496 Eigenvalues --- 0.16569 0.16635 0.16668 0.16747 0.16802 Eigenvalues --- 0.18232 0.18247 0.18258 0.18286 0.18343 Eigenvalues --- 0.18385 0.18421 0.18506 0.20209 0.20327 Eigenvalues --- 0.22076 0.22078 0.22079 0.22082 0.23394 Eigenvalues --- 0.23395 0.23402 0.23407 0.24721 0.24744 Eigenvalues --- 0.24796 0.24807 0.24823 0.24850 0.24878 Eigenvalues --- 0.24899 0.24940 0.24953 0.24961 0.24963 Eigenvalues --- 0.24982 0.24992 0.24997 0.24999 0.25000 Eigenvalues --- 0.28781 0.28794 0.28814 0.28907 0.29028 Eigenvalues --- 0.29060 0.29075 0.29552 0.29552 0.29581 Eigenvalues --- 0.29650 0.29674 0.29680 0.29693 0.29738 Eigenvalues --- 0.29843 0.29951 0.30018 0.30050 0.30329 Eigenvalues --- 0.30601 0.30656 0.30719 0.30837 0.39325 Eigenvalues --- 0.40034 0.40471 0.40979 0.41273 0.41311 Eigenvalues --- 0.42066 0.42218 0.43965 0.44271 0.44789 Eigenvalues --- 0.45035 0.46524 0.46898 0.47392 0.47572 Eigenvalues --- 0.47673 0.47684 0.47687 0.47701 0.47721 Eigenvalues --- 0.47727 0.47740 0.47838 0.48182 0.48290 Eigenvalues --- 0.48741 0.48857 0.49992 0.50398 0.50463 Eigenvalues --- 0.50724 0.51103 0.51124 0.51176 0.51220 Eigenvalues --- 0.51245 0.51259 0.51280 0.51284 0.51284 Eigenvalues --- 0.51289 0.51292 0.51294 0.51295 0.51314 Eigenvalues --- 0.51319 0.51331 0.51332 0.51332 0.51335 Eigenvalues --- 0.51336 0.51353 0.51361 0.51365 0.51380 Eigenvalues --- 0.51387 0.51387 0.51389 0.51411 0.51414 Eigenvalues --- 0.51415 0.51426 0.51426 0.51429 0.51430 Eigenvalues --- 0.51448 0.51457 0.51462 0.51465 0.51470 Eigenvalues --- 0.51479 0.51483 0.51487 0.51505 0.51516 Eigenvalues --- 0.51519 0.51530 0.51531 0.51588 0.57479 Eigenvalues --- 0.57518 0.57579 0.57595 0.57620 0.57629 Eigenvalues --- 0.57660 0.57763 0.57792 0.57803 0.57813 Eigenvalues --- 0.57906 RFO step: Lambda=-6.54290218D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.02556187 RMS(Int)= 0.00007227 Iteration 2 RMS(Cart)= 0.00017195 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000058 ITry= 1 IFail=0 DXMaxC= 1.16D-01 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 5.02255 0.00504 0.00000 0.00277 0.00277 5.02532 R2 5.03503 0.00513 0.00000 0.00283 0.00283 5.03785 R3 3.76802 0.00095 0.00000 0.00048 0.00048 3.76851 R4 3.81614 0.00293 0.00000 0.00149 0.00149 3.81763 R5 3.77044 0.00206 0.00000 0.00104 0.00104 3.77148 R6 3.80766 0.00464 0.00000 0.00237 0.00237 3.81003 R7 2.66125 0.00658 0.00000 0.00228 0.00228 2.66354 R8 2.67607 0.00479 0.00000 0.00168 0.00168 2.67775 R9 2.63175 0.01185 0.00000 0.00422 0.00422 2.63598 R10 2.87864 0.00301 0.00000 0.00127 0.00127 2.87991 R11 1.79575 0.13577 0.00000 0.04449 0.04449 1.84024 R12 2.60419 0.01486 0.00000 0.00531 0.00531 2.60951 R13 1.79693 0.13549 0.00000 0.04445 0.04445 1.84138 R14 2.59095 0.02303 0.00000 0.00812 0.00812 2.59907 R15 1.79337 0.13675 0.00000 0.04471 0.04471 1.83807 R16 2.62142 0.01441 0.00000 0.00517 0.00517 2.62659 R17 2.88061 0.00386 0.00000 0.00163 0.00163 2.88224 R18 1.88812 0.07688 0.00000 0.02737 0.02737 1.91549 R19 2.90462 0.00736 0.00000 0.00315 0.00315 2.90778 R20 2.88867 0.01214 0.00000 0.00515 0.00515 2.89382 R21 1.85098 0.10201 0.00000 0.03518 0.03518 1.88616 R22 1.85287 0.10035 0.00000 0.03467 0.03467 1.88754 R23 1.85469 0.09979 0.00000 0.03453 0.03453 1.88921 R24 1.85354 0.10105 0.00000 0.03493 0.03493 1.88847 R25 1.85295 0.10130 0.00000 0.03500 0.03500 1.88795 R26 1.85189 0.10119 0.00000 0.03493 0.03493 1.88682 R27 1.88978 0.07675 0.00000 0.02736 0.02736 1.91713 R28 2.88606 0.01192 0.00000 0.00505 0.00505 2.89112 R29 2.87313 0.01896 0.00000 0.00798 0.00798 2.88111 R30 1.85168 0.10189 0.00000 0.03516 0.03516 1.88684 R31 1.84996 0.10243 0.00000 0.03530 0.03530 1.88526 R32 1.85262 0.10090 0.00000 0.03485 0.03485 1.88746 R33 1.85153 0.10225 0.00000 0.03528 0.03528 1.88681 R34 1.85281 0.10187 0.00000 0.03519 0.03519 1.88800 R35 1.85191 0.10151 0.00000 0.03504 0.03504 1.88695 R36 2.67552 0.00832 0.00000 0.00294 0.00294 2.67846 R37 2.69163 0.00440 0.00000 0.00152 0.00152 2.69315 R38 2.64789 0.00703 0.00000 0.00254 0.00254 2.65044 R39 2.86325 0.00657 0.00000 0.00275 0.00275 2.86600 R40 1.79567 0.13576 0.00000 0.04448 0.04448 1.84016 R41 2.58655 0.02052 0.00000 0.00721 0.00721 2.59376 R42 1.79596 0.13594 0.00000 0.04455 0.04455 1.84051 R43 2.59415 0.02374 0.00000 0.00840 0.00840 2.60256 R44 1.79609 0.13479 0.00000 0.04418 0.04418 1.84027 R45 2.62263 0.01122 0.00000 0.00402 0.00402 2.62665 R46 2.88279 0.00195 0.00000 0.00083 0.00083 2.88361 R47 1.88990 0.07596 0.00000 0.02708 0.02708 1.91698 R48 2.89848 0.01009 0.00000 0.00430 0.00430 2.90278 R49 2.88666 0.01351 0.00000 0.00573 0.00573 2.89239 R50 1.85164 0.10017 0.00000 0.03457 0.03457 1.88621 R51 1.85283 0.10092 0.00000 0.03486 0.03486 1.88769 R52 1.85397 0.10087 0.00000 0.03488 0.03488 1.88885 R53 1.85242 0.10110 0.00000 0.03491 0.03491 1.88733 R54 1.85292 0.10084 0.00000 0.03484 0.03484 1.88775 R55 1.85224 0.10076 0.00000 0.03479 0.03479 1.88703 R56 1.88937 0.07642 0.00000 0.02723 0.02723 1.91661 R57 2.88865 0.01126 0.00000 0.00478 0.00478 2.89343 R58 2.88619 0.01372 0.00000 0.00582 0.00582 2.89201 R59 1.85132 0.10157 0.00000 0.03504 0.03504 1.88636 R60 1.85066 0.10189 0.00000 0.03513 0.03513 1.88579 R61 1.85245 0.10097 0.00000 0.03487 0.03487 1.88732 R62 1.85198 0.10200 0.00000 0.03521 0.03521 1.88719 R63 1.85150 0.10247 0.00000 0.03536 0.03536 1.88686 R64 1.85281 0.10072 0.00000 0.03479 0.03479 1.88760 R65 2.65953 0.00786 0.00000 0.00276 0.00276 2.66229 R66 2.67114 0.00847 0.00000 0.00299 0.00299 2.67413 R67 2.63764 0.01034 0.00000 0.00376 0.00376 2.64140 R68 2.86552 0.00667 0.00000 0.00280 0.00280 2.86831 R69 1.79414 0.13701 0.00000 0.04482 0.04482 1.83897 R70 2.58203 0.02457 0.00000 0.00859 0.00859 2.59062 R71 1.79455 0.13726 0.00000 0.04493 0.04493 1.83948 R72 2.59834 0.02033 0.00000 0.00721 0.00721 2.60555 R73 1.79432 0.13600 0.00000 0.04450 0.04450 1.83882 R74 2.63350 0.00815 0.00000 0.00291 0.00291 2.63641 R75 2.88808 0.00091 0.00000 0.00038 0.00038 2.88846 R76 1.89098 0.07487 0.00000 0.02671 0.02671 1.91770 R77 2.90435 0.00771 0.00000 0.00330 0.00330 2.90765 R78 2.89945 0.01034 0.00000 0.00441 0.00441 2.90387 R79 1.85115 0.10191 0.00000 0.03515 0.03515 1.88630 R80 1.85257 0.10088 0.00000 0.03484 0.03484 1.88741 R81 1.85315 0.10070 0.00000 0.03480 0.03480 1.88795 R82 1.85241 0.10157 0.00000 0.03507 0.03507 1.88748 R83 1.85448 0.10037 0.00000 0.03472 0.03472 1.88920 R84 1.85123 0.10132 0.00000 0.03495 0.03495 1.88618 R85 1.88974 0.07728 0.00000 0.02755 0.02755 1.91729 R86 2.90393 0.00729 0.00000 0.00312 0.00312 2.90705 R87 2.89878 0.01217 0.00000 0.00519 0.00519 2.90397 R88 1.85076 0.10236 0.00000 0.03530 0.03530 1.88606 R89 1.85051 0.10208 0.00000 0.03519 0.03519 1.88571 R90 1.85245 0.10099 0.00000 0.03488 0.03488 1.88733 R91 1.85191 0.10181 0.00000 0.03514 0.03514 1.88705 R92 1.85149 0.10260 0.00000 0.03540 0.03540 1.88689 R93 1.85102 0.10122 0.00000 0.03491 0.03491 1.88593 R94 2.69095 0.00606 0.00000 0.00214 0.00214 2.69308 R95 2.70178 0.00451 0.00000 0.00159 0.00159 2.70337 R96 2.64039 0.01046 0.00000 0.00376 0.00376 2.64415 R97 2.88489 0.00169 0.00000 0.00071 0.00071 2.88561 R98 1.79661 0.13470 0.00000 0.04417 0.04417 1.84078 R99 2.58595 0.01951 0.00000 0.00685 0.00685 2.59280 R100 1.79542 0.13635 0.00000 0.04467 0.04467 1.84008 R101 2.60279 0.01914 0.00000 0.00684 0.00684 2.60964 R102 1.79423 0.13634 0.00000 0.04461 0.04461 1.83884 R103 2.61165 0.01556 0.00000 0.00552 0.00552 2.61717 R104 2.86780 0.00583 0.00000 0.00245 0.00245 2.87025 R105 1.88918 0.07514 0.00000 0.02677 0.02677 1.91595 R106 2.90197 0.00996 0.00000 0.00426 0.00426 2.90623 R107 2.88580 0.01307 0.00000 0.00554 0.00554 2.89134 R108 1.85052 0.10075 0.00000 0.03473 0.03473 1.88525 R109 1.85165 0.10173 0.00000 0.03511 0.03511 1.88675 R110 1.85216 0.10168 0.00000 0.03510 0.03510 1.88727 R111 1.85153 0.10172 0.00000 0.03510 0.03510 1.88663 R112 1.85292 0.10077 0.00000 0.03481 0.03481 1.88773 R113 1.85094 0.10165 0.00000 0.03506 0.03506 1.88600 R114 1.88931 0.07643 0.00000 0.02723 0.02723 1.91654 R115 2.87927 0.01496 0.00000 0.00632 0.00632 2.88559 R116 2.86675 0.01996 0.00000 0.00838 0.00838 2.87512 R117 1.85118 0.10086 0.00000 0.03479 0.03479 1.88597 R118 1.85244 0.10083 0.00000 0.03482 0.03482 1.88726 R119 1.85063 0.10264 0.00000 0.03539 0.03539 1.88602 R120 1.85212 0.10190 0.00000 0.03518 0.03518 1.88730 R121 1.85111 0.10270 0.00000 0.03542 0.03542 1.88653 R122 1.85329 0.10086 0.00000 0.03486 0.03486 1.88815 A1 1.58826 -0.02172 0.00000 -0.00968 -0.00968 1.57857 A2 1.92987 -0.00119 0.00000 -0.00037 -0.00037 1.92950 A3 1.28989 0.00448 0.00000 0.00206 0.00206 1.29195 A4 1.83440 -0.01032 0.00000 -0.00500 -0.00500 1.82940 A5 1.89341 -0.00302 0.00000 -0.00124 -0.00123 1.89218 A6 1.23550 0.00686 0.00000 0.00332 0.00332 1.23882 A7 1.86159 -0.00949 0.00000 -0.00452 -0.00452 1.85707 A8 2.14279 -0.00331 0.00000 -0.00133 -0.00133 2.14145 A9 2.04647 0.00031 0.00000 0.00029 0.00029 2.04676 A10 2.08568 0.00317 0.00000 0.00115 0.00115 2.08683 A11 2.07560 0.00198 0.00000 0.00069 0.00069 2.07629 A12 2.16562 -0.00258 0.00000 -0.00105 -0.00105 2.16457 A13 2.04193 0.00060 0.00000 0.00036 0.00036 2.04229 A14 2.08522 -0.00051 0.00000 -0.00031 -0.00031 2.08491 A15 2.11267 -0.00071 0.00000 -0.00023 -0.00023 2.11244 A16 2.08529 0.00122 0.00000 0.00054 0.00054 2.08583 A17 2.09379 0.00139 0.00000 0.00048 0.00048 2.09427 A18 2.09485 -0.00306 0.00000 -0.00110 -0.00110 2.09375 A19 2.09455 0.00167 0.00000 0.00062 0.00062 2.09517 A20 2.08373 0.00094 0.00000 0.00032 0.00032 2.08405 A21 2.11752 -0.00206 0.00000 -0.00073 -0.00073 2.11679 A22 2.08194 0.00112 0.00000 0.00041 0.00041 2.08235 A23 2.07574 0.00078 0.00000 0.00028 0.00028 2.07602 A24 2.13565 -0.00245 0.00000 -0.00106 -0.00106 2.13459 A25 2.06950 0.00174 0.00000 0.00081 0.00081 2.07032 A26 1.87721 0.00208 0.00000 0.00108 0.00108 1.87829 A27 1.95336 -0.00101 0.00000 -0.00052 -0.00052 1.95284 A28 1.95303 -0.00242 0.00000 -0.00118 -0.00118 1.95185 A29 1.87720 -0.00172 0.00000 -0.00088 -0.00088 1.87632 A30 1.87589 0.00041 0.00000 0.00027 0.00027 1.87616 A31 1.92326 0.00270 0.00000 0.00126 0.00126 1.92452 A32 1.91077 0.00155 0.00000 0.00077 0.00077 1.91154 A33 1.91105 -0.00204 0.00000 -0.00102 -0.00102 1.91003 A34 1.90974 0.00178 0.00000 0.00089 0.00089 1.91063 A35 1.91232 -0.00003 0.00000 -0.00003 -0.00003 1.91229 A36 1.91027 -0.00127 0.00000 -0.00061 -0.00061 1.90966 A37 1.90964 0.00001 0.00000 0.00000 0.00000 1.90964 A38 1.91114 0.00084 0.00000 0.00041 0.00041 1.91155 A39 1.91108 -0.00076 0.00000 -0.00037 -0.00037 1.91071 A40 1.91100 0.00191 0.00000 0.00094 0.00094 1.91194 A41 1.91000 0.00001 0.00000 0.00001 0.00001 1.91001 A42 1.91137 -0.00142 0.00000 -0.00070 -0.00070 1.91067 A43 1.90921 -0.00058 0.00000 -0.00029 -0.00029 1.90892 A44 1.88252 0.00147 0.00000 0.00072 0.00072 1.88323 A45 2.00390 -0.00348 0.00000 -0.00171 -0.00171 2.00219 A46 1.89674 0.00073 0.00000 0.00041 0.00041 1.89715 A47 1.88105 -0.00090 0.00000 -0.00052 -0.00052 1.88054 A48 1.88207 -0.00094 0.00000 -0.00041 -0.00041 1.88166 A49 1.91381 0.00315 0.00000 0.00153 0.00153 1.91534 A50 1.90972 0.00267 0.00000 0.00134 0.00134 1.91106 A51 1.91175 -0.00240 0.00000 -0.00121 -0.00121 1.91054 A52 1.91016 0.00335 0.00000 0.00167 0.00167 1.91183 A53 1.91075 -0.00036 0.00000 -0.00019 -0.00019 1.91056 A54 1.91045 -0.00206 0.00000 -0.00097 -0.00097 1.90948 A55 1.91096 -0.00120 0.00000 -0.00064 -0.00064 1.91033 A56 1.91085 0.00007 0.00000 0.00003 0.00003 1.91088 A57 1.91015 0.00036 0.00000 0.00017 0.00017 1.91033 A58 1.90957 0.00245 0.00000 0.00122 0.00122 1.91080 A59 1.91151 -0.00047 0.00000 -0.00025 -0.00025 1.91126 A60 1.91115 -0.00111 0.00000 -0.00054 -0.00054 1.91061 A61 1.91057 -0.00130 0.00000 -0.00064 -0.00064 1.90993 A62 2.19120 -0.00731 0.00000 -0.00310 -0.00310 2.18810 A63 2.01040 0.00428 0.00000 0.00207 0.00207 2.01248 A64 2.08086 0.00306 0.00000 0.00104 0.00104 2.08190 A65 2.06686 0.00389 0.00000 0.00155 0.00155 2.06841 A66 2.18869 -0.00785 0.00000 -0.00341 -0.00341 2.18528 A67 2.02734 0.00392 0.00000 0.00184 0.00184 2.02917 A68 2.07677 0.00061 0.00000 0.00015 0.00015 2.07692 A69 2.12997 -0.00429 0.00000 -0.00182 -0.00182 2.12815 A70 2.07645 0.00368 0.00000 0.00167 0.00167 2.07812 A71 2.09892 0.00044 0.00000 0.00002 0.00002 2.09894 A72 2.08348 -0.00054 0.00000 0.00012 0.00012 2.08360 A73 2.10079 0.00010 0.00000 -0.00014 -0.00014 2.10065 A74 2.07755 0.00213 0.00000 0.00087 0.00087 2.07842 A75 2.12930 -0.00386 0.00000 -0.00155 -0.00155 2.12775 A76 2.07633 0.00173 0.00000 0.00068 0.00068 2.07701 A77 2.07344 0.00181 0.00000 0.00069 0.00069 2.07413 A78 2.14567 -0.00268 0.00000 -0.00114 -0.00114 2.14453 A79 2.06304 0.00091 0.00000 0.00046 0.00046 2.06350 A80 1.87765 0.00214 0.00000 0.00108 0.00108 1.87873 A81 1.94468 -0.00241 0.00000 -0.00121 -0.00121 1.94347 A82 1.97710 -0.00213 0.00000 -0.00104 -0.00104 1.97606 A83 1.87694 -0.00153 0.00000 -0.00078 -0.00078 1.87616 A84 1.87753 0.00016 0.00000 0.00017 0.00017 1.87770 A85 1.90589 0.00381 0.00000 0.00180 0.00180 1.90769 A86 1.91104 0.00203 0.00000 0.00101 0.00101 1.91205 A87 1.91151 -0.00113 0.00000 -0.00057 -0.00057 1.91094 A88 1.91062 -0.00004 0.00000 -0.00001 -0.00001 1.91061 A89 1.91005 -0.00075 0.00000 -0.00039 -0.00039 1.90966 A90 1.91146 -0.00057 0.00000 -0.00026 -0.00026 1.91120 A91 1.90912 0.00045 0.00000 0.00022 0.00022 1.90934 A92 1.90996 0.00283 0.00000 0.00141 0.00141 1.91137 A93 1.91117 -0.00206 0.00000 -0.00104 -0.00104 1.91013 A94 1.91046 0.00260 0.00000 0.00130 0.00130 1.91176 A95 1.90994 -0.00086 0.00000 -0.00045 -0.00045 1.90948 A96 1.91028 -0.00196 0.00000 -0.00093 -0.00093 1.90935 A97 1.91199 -0.00055 0.00000 -0.00029 -0.00029 1.91170 A98 1.88063 0.00122 0.00000 0.00059 0.00059 1.88122 A99 1.97536 -0.00136 0.00000 -0.00066 -0.00066 1.97470 A100 1.91437 -0.00114 0.00000 -0.00053 -0.00053 1.91384 A101 1.87973 -0.00111 0.00000 -0.00057 -0.00057 1.87916 A102 1.88043 -0.00055 0.00000 -0.00025 -0.00025 1.88018 A103 1.92998 0.00292 0.00000 0.00141 0.00141 1.93139 A104 1.90960 0.00160 0.00000 0.00080 0.00080 1.91040 A105 1.91045 -0.00197 0.00000 -0.00100 -0.00100 1.90945 A106 1.90921 0.00408 0.00000 0.00204 0.00204 1.91124 A107 1.91297 -0.00044 0.00000 -0.00025 -0.00025 1.91272 A108 1.91029 -0.00181 0.00000 -0.00084 -0.00084 1.90945 A109 1.91128 -0.00144 0.00000 -0.00073 -0.00073 1.91054 A110 1.91118 0.00066 0.00000 0.00033 0.00033 1.91150 A111 1.91100 -0.00001 0.00000 -0.00001 -0.00001 1.91099 A112 1.91115 0.00090 0.00000 0.00045 0.00045 1.91160 A113 1.91002 -0.00032 0.00000 -0.00016 -0.00016 1.90987 A114 1.91088 -0.00070 0.00000 -0.00034 -0.00034 1.91054 A115 1.90957 -0.00053 0.00000 -0.00027 -0.00027 1.90930 A116 2.11893 -0.00182 0.00000 -0.00065 -0.00065 2.11827 A117 2.06452 0.00012 0.00000 0.00021 0.00021 2.06473 A118 2.09494 0.00176 0.00000 0.00049 0.00048 2.09543 A119 2.06946 0.00175 0.00000 0.00067 0.00067 2.07014 A120 2.17424 -0.00239 0.00000 -0.00101 -0.00101 2.17322 A121 2.03939 0.00066 0.00000 0.00035 0.00035 2.03974 A122 2.08473 -0.00048 0.00000 -0.00038 -0.00038 2.08435 A123 2.11769 -0.00193 0.00000 -0.00067 -0.00067 2.11703 A124 2.08076 0.00241 0.00000 0.00105 0.00105 2.08181 A125 2.09353 0.00185 0.00000 0.00069 0.00069 2.09422 A126 2.09586 -0.00300 0.00000 -0.00104 -0.00103 2.09482 A127 2.09380 0.00114 0.00000 0.00034 0.00034 2.09414 A128 2.08309 0.00125 0.00000 0.00051 0.00051 2.08360 A129 2.11772 -0.00226 0.00000 -0.00090 -0.00090 2.11682 A130 2.08237 0.00101 0.00000 0.00039 0.00039 2.08276 A131 2.06536 0.00380 0.00000 0.00151 0.00151 2.06687 A132 2.12357 -0.00021 0.00000 0.00000 0.00000 2.12357 A133 2.09243 -0.00352 0.00000 -0.00147 -0.00147 2.09095 A134 1.88340 0.00214 0.00000 0.00111 0.00111 1.88451 A135 1.95588 -0.00181 0.00000 -0.00089 -0.00089 1.95499 A136 1.94113 -0.00094 0.00000 -0.00042 -0.00042 1.94070 A137 1.88367 -0.00184 0.00000 -0.00099 -0.00099 1.88268 A138 1.88424 -0.00034 0.00000 -0.00013 -0.00013 1.88411 A139 1.91301 0.00277 0.00000 0.00131 0.00131 1.91432 A140 1.91046 0.00192 0.00000 0.00096 0.00096 1.91142 A141 1.91074 -0.00194 0.00000 -0.00097 -0.00097 1.90977 A142 1.91014 0.00126 0.00000 0.00063 0.00063 1.91077 A143 1.91167 -0.00016 0.00000 -0.00009 -0.00009 1.91158 A144 1.91008 -0.00121 0.00000 -0.00057 -0.00058 1.90950 A145 1.91072 0.00012 0.00000 0.00005 0.00005 1.91077 A146 1.91065 0.00014 0.00000 0.00007 0.00007 1.91072 A147 1.91103 -0.00059 0.00000 -0.00030 -0.00030 1.91073 A148 1.91192 0.00222 0.00000 0.00110 0.00110 1.91302 A149 1.90865 0.00011 0.00000 0.00005 0.00005 1.90870 A150 1.91060 -0.00113 0.00000 -0.00056 -0.00056 1.91004 A151 1.91095 -0.00075 0.00000 -0.00037 -0.00037 1.91059 A152 1.88887 0.00081 0.00000 0.00037 0.00037 1.88924 A153 1.99095 -0.00197 0.00000 -0.00096 -0.00096 1.98999 A154 1.90457 0.00029 0.00000 0.00020 0.00020 1.90477 A155 1.88959 -0.00109 0.00000 -0.00061 -0.00061 1.88898 A156 1.88746 -0.00054 0.00000 -0.00023 -0.00023 1.88723 A157 1.89987 0.00251 0.00000 0.00124 0.00124 1.90111 A158 1.91063 0.00288 0.00000 0.00145 0.00145 1.91207 A159 1.91001 -0.00201 0.00000 -0.00101 -0.00101 1.90900 A160 1.91058 0.00193 0.00000 0.00095 0.00095 1.91153 A161 1.91046 -0.00040 0.00000 -0.00019 -0.00019 1.91027 A162 1.91126 -0.00175 0.00000 -0.00083 -0.00083 1.91043 A163 1.91085 -0.00066 0.00000 -0.00037 -0.00037 1.91049 A164 1.91118 -0.00094 0.00000 -0.00047 -0.00047 1.91071 A165 1.90991 -0.00011 0.00000 -0.00006 -0.00006 1.90985 A166 1.91118 0.00274 0.00000 0.00137 0.00137 1.91255 A167 1.91107 0.00015 0.00000 0.00005 0.00005 1.91113 A168 1.91038 -0.00071 0.00000 -0.00034 -0.00034 1.91004 A169 1.91007 -0.00113 0.00000 -0.00055 -0.00055 1.90952 A170 2.20114 -0.00744 0.00000 -0.00316 -0.00316 2.19798 A171 2.00403 0.00539 0.00000 0.00258 0.00258 2.00660 A172 2.07007 0.00233 0.00000 0.00076 0.00075 2.07083 A173 2.08006 0.00301 0.00000 0.00115 0.00115 2.08121 A174 2.16565 -0.00579 0.00000 -0.00250 -0.00250 2.16315 A175 2.03355 0.00266 0.00000 0.00128 0.00128 2.03483 A176 2.08186 -0.00040 0.00000 -0.00030 -0.00030 2.08156 A177 2.11912 -0.00201 0.00000 -0.00079 -0.00079 2.11832 A178 2.08221 0.00242 0.00000 0.00110 0.00110 2.08330 A179 2.09658 0.00139 0.00000 0.00048 0.00048 2.09706 A180 2.09109 -0.00246 0.00000 -0.00080 -0.00080 2.09029 A181 2.09552 0.00108 0.00000 0.00032 0.00032 2.09584 A182 2.07672 0.00167 0.00000 0.00067 0.00067 2.07739 A183 2.12929 -0.00264 0.00000 -0.00100 -0.00100 2.12829 A184 2.07718 0.00098 0.00000 0.00033 0.00033 2.07751 A185 2.07662 0.00178 0.00000 0.00070 0.00070 2.07732 A186 2.15683 -0.00156 0.00000 -0.00065 -0.00065 2.15619 A187 2.04830 -0.00021 0.00000 -0.00004 -0.00004 2.04825 A188 1.88713 0.00136 0.00000 0.00067 0.00067 1.88780 A189 1.90698 -0.00063 0.00000 -0.00031 -0.00031 1.90667 A190 1.98418 -0.00196 0.00000 -0.00093 -0.00093 1.98325 A191 1.88787 -0.00208 0.00000 -0.00109 -0.00109 1.88677 A192 1.88698 0.00042 0.00000 0.00026 0.00026 1.88725 A193 1.90830 0.00282 0.00000 0.00136 0.00136 1.90966 A194 1.90972 0.00221 0.00000 0.00110 0.00110 1.91081 A195 1.90958 -0.00059 0.00000 -0.00030 -0.00030 1.90928 A196 1.90926 -0.00036 0.00000 -0.00017 -0.00017 1.90909 A197 1.91163 -0.00109 0.00000 -0.00055 -0.00055 1.91108 A198 1.91183 -0.00058 0.00000 -0.00027 -0.00027 1.91156 A199 1.91177 0.00040 0.00000 0.00020 0.00020 1.91197 A200 1.91023 0.00269 0.00000 0.00134 0.00134 1.91157 A201 1.90938 -0.00183 0.00000 -0.00093 -0.00093 1.90845 A202 1.91153 0.00262 0.00000 0.00131 0.00131 1.91284 A203 1.91062 -0.00103 0.00000 -0.00054 -0.00054 1.91008 A204 1.91118 -0.00187 0.00000 -0.00088 -0.00088 1.91029 A205 1.91086 -0.00058 0.00000 -0.00030 -0.00030 1.91057 A206 1.88136 0.00179 0.00000 0.00089 0.00089 1.88225 A207 1.98372 -0.00281 0.00000 -0.00139 -0.00138 1.98234 A208 1.91105 -0.00075 0.00000 -0.00036 -0.00036 1.91069 A209 1.88153 -0.00040 0.00000 -0.00019 -0.00019 1.88134 A210 1.88123 -0.00120 0.00000 -0.00057 -0.00057 1.88066 A211 1.92164 0.00339 0.00000 0.00162 0.00162 1.92326 A212 1.91147 0.00235 0.00000 0.00118 0.00118 1.91265 A213 1.91071 -0.00191 0.00000 -0.00097 -0.00097 1.90974 A214 1.91077 0.00331 0.00000 0.00165 0.00165 1.91242 A215 1.90846 -0.00058 0.00000 -0.00031 -0.00031 1.90815 A216 1.91155 -0.00197 0.00000 -0.00093 -0.00093 1.91062 A217 1.91084 -0.00120 0.00000 -0.00062 -0.00062 1.91022 A218 1.91063 0.00098 0.00000 0.00049 0.00049 1.91111 A219 1.91188 -0.00003 0.00000 -0.00002 -0.00002 1.91186 A220 1.91050 0.00204 0.00000 0.00102 0.00102 1.91152 A221 1.91098 -0.00066 0.00000 -0.00033 -0.00033 1.91065 A222 1.90940 -0.00131 0.00000 -0.00064 -0.00064 1.90876 A223 1.91041 -0.00103 0.00000 -0.00051 -0.00051 1.90989 D1 -2.77485 -0.00403 0.00000 -0.00190 -0.00190 -2.77675 D2 1.75516 0.00549 0.00000 0.00280 0.00280 1.75796 D3 -2.74456 -0.00055 0.00000 0.00017 0.00017 -2.74440 D4 1.76274 0.00711 0.00000 0.00386 0.00386 1.76660 D5 0.77323 0.00164 0.00000 0.00117 0.00117 0.77440 D6 -2.50692 0.00334 0.00000 0.00214 0.00214 -2.50478 D7 2.13715 0.00289 0.00000 0.00169 0.00169 2.13884 D8 -1.14300 0.00460 0.00000 0.00266 0.00266 -1.14034 D9 1.24062 0.00927 0.00000 0.00566 0.00566 1.24628 D10 -1.85957 0.00822 0.00000 0.00503 0.00503 -1.85454 D11 -0.63587 0.00743 0.00000 0.00457 0.00457 -0.63130 D12 2.54713 0.00637 0.00000 0.00394 0.00395 2.55108 D13 0.83186 0.00213 0.00000 0.00157 0.00157 0.83343 D14 -2.41487 0.00294 0.00000 0.00203 0.00202 -2.41285 D15 2.13746 0.00634 0.00000 0.00367 0.00367 2.14113 D16 -1.10928 0.00715 0.00000 0.00413 0.00413 -1.10515 D17 1.15507 0.00785 0.00000 0.00483 0.00483 1.15989 D18 -1.84866 0.00509 0.00000 0.00322 0.00322 -1.84544 D19 -0.66446 0.00692 0.00000 0.00416 0.00416 -0.66030 D20 2.61500 0.00415 0.00000 0.00254 0.00255 2.61755 D21 3.10422 0.00052 0.00000 0.00028 0.00028 3.10450 D22 -0.02779 0.00047 0.00000 0.00026 0.00026 -0.02753 D23 0.10417 -0.00100 0.00000 -0.00064 -0.00064 0.10353 D24 -3.02784 -0.00104 0.00000 -0.00066 -0.00066 -3.02849 D25 -3.08857 -0.00011 0.00000 -0.00012 -0.00012 -3.08869 D26 -0.02077 0.00095 0.00000 0.00052 0.00052 -0.02025 D27 -0.08081 0.00101 0.00000 0.00062 0.00062 -0.08019 D28 2.98699 0.00207 0.00000 0.00126 0.00126 2.98825 D29 3.08226 0.00086 0.00000 0.00051 0.00051 3.08277 D30 -0.06052 0.00078 0.00000 0.00044 0.00044 -0.06008 D31 -0.06824 0.00088 0.00000 0.00052 0.00052 -0.06773 D32 3.07216 0.00080 0.00000 0.00045 0.00045 3.07262 D33 0.13199 0.00086 0.00000 0.00049 0.00049 0.13249 D34 2.19018 -0.00051 0.00000 -0.00020 -0.00020 2.18998 D35 -1.92442 0.00044 0.00000 0.00017 0.00017 -1.92425 D36 -3.00019 0.00081 0.00000 0.00047 0.00047 -2.99971 D37 -0.94200 -0.00057 0.00000 -0.00022 -0.00022 -0.94222 D38 1.22659 0.00039 0.00000 0.00015 0.00015 1.22673 D39 3.13330 0.00003 0.00000 0.00003 0.00003 3.13333 D40 -0.00793 -0.00010 0.00000 -0.00005 -0.00005 -0.00799 D41 -0.00948 -0.00005 0.00000 -0.00004 -0.00004 -0.00952 D42 3.13247 -0.00018 0.00000 -0.00012 -0.00012 3.13235 D43 -3.10883 -0.00046 0.00000 -0.00027 -0.00027 -3.10910 D44 0.03248 -0.00010 0.00000 -0.00004 -0.00004 0.03243 D45 0.03312 -0.00059 0.00000 -0.00035 -0.00035 0.03277 D46 -3.10876 -0.00023 0.00000 -0.00013 -0.00013 -3.10888 D47 0.01234 -0.00051 0.00000 -0.00030 -0.00030 0.01204 D48 -3.05828 -0.00135 0.00000 -0.00083 -0.00083 -3.05912 D49 -3.12954 -0.00015 0.00000 -0.00007 -0.00007 -3.12960 D50 0.08303 -0.00099 0.00000 -0.00061 -0.00061 0.08242 D51 0.51435 0.00032 0.00000 0.00017 0.00017 0.51451 D52 2.61150 -0.00199 0.00000 -0.00107 -0.00107 2.61043 D53 -1.52161 0.00024 0.00000 0.00004 0.00004 -1.52157 D54 -2.70078 0.00134 0.00000 0.00078 0.00078 -2.70000 D55 -0.60364 -0.00097 0.00000 -0.00045 -0.00045 -0.60409 D56 1.54644 0.00126 0.00000 0.00066 0.00066 1.54710 D57 -0.99445 -0.00118 0.00000 -0.00063 -0.00063 -0.99508 D58 -3.09126 -0.00084 0.00000 -0.00044 -0.00044 -3.09170 D59 1.09904 -0.00070 0.00000 -0.00036 -0.00036 1.09868 D60 1.06374 -0.00028 0.00000 -0.00015 -0.00015 1.06359 D61 -1.03306 0.00006 0.00000 0.00004 0.00004 -1.03302 D62 -3.12595 0.00020 0.00000 0.00012 0.00012 -3.12583 D63 3.10362 0.00068 0.00000 0.00035 0.00035 3.10397 D64 1.00682 0.00102 0.00000 0.00054 0.00054 1.00735 D65 -1.08607 0.00116 0.00000 0.00062 0.00062 -1.08546 D66 -1.07869 0.00072 0.00000 0.00040 0.00040 -1.07828 D67 3.11029 0.00066 0.00000 0.00037 0.00037 3.11066 D68 1.01715 0.00067 0.00000 0.00037 0.00037 1.01752 D69 -3.13589 -0.00070 0.00000 -0.00041 -0.00041 -3.13630 D70 1.05309 -0.00076 0.00000 -0.00044 -0.00044 1.05265 D71 -1.04005 -0.00075 0.00000 -0.00044 -0.00044 -1.04049 D72 1.10661 -0.00034 0.00000 -0.00020 -0.00020 1.10642 D73 -0.98759 -0.00040 0.00000 -0.00023 -0.00023 -0.98782 D74 -3.08074 -0.00039 0.00000 -0.00022 -0.00023 -3.08097 D75 -0.96633 0.00019 0.00000 0.00010 0.00010 -0.96624 D76 -3.06100 0.00046 0.00000 0.00025 0.00025 -3.06074 D77 1.12699 0.00135 0.00000 0.00076 0.00076 1.12775 D78 1.13162 -0.00081 0.00000 -0.00045 -0.00045 1.13117 D79 -0.96304 -0.00053 0.00000 -0.00030 -0.00030 -0.96334 D80 -3.05824 0.00035 0.00000 0.00020 0.00021 -3.05803 D81 -3.10725 -0.00072 0.00000 -0.00040 -0.00040 -3.10765 D82 1.08127 -0.00045 0.00000 -0.00024 -0.00024 1.08103 D83 -1.01392 0.00044 0.00000 0.00026 0.00026 -1.01367 D84 -1.12433 0.00104 0.00000 0.00052 0.00052 -1.12380 D85 3.06355 0.00136 0.00000 0.00070 0.00070 3.06425 D86 0.97018 0.00123 0.00000 0.00063 0.00063 0.97081 D87 3.12261 -0.00058 0.00000 -0.00033 -0.00033 3.12228 D88 1.02730 -0.00026 0.00000 -0.00015 -0.00015 1.02716 D89 -1.06607 -0.00039 0.00000 -0.00022 -0.00022 -1.06629 D90 1.07894 -0.00069 0.00000 -0.00031 -0.00031 1.07862 D91 -1.01637 -0.00038 0.00000 -0.00013 -0.00013 -1.01651 D92 -3.10974 -0.00050 0.00000 -0.00021 -0.00021 -3.10995 D93 3.10883 -0.00023 0.00000 -0.00011 -0.00011 3.10872 D94 -0.00550 0.00151 0.00000 0.00093 0.00093 -0.00456 D95 -0.07570 0.00088 0.00000 0.00055 0.00055 -0.07514 D96 3.09316 0.00261 0.00000 0.00160 0.00160 3.09476 D97 -3.11254 -0.00012 0.00000 -0.00003 -0.00003 -3.11257 D98 -0.02094 0.00074 0.00000 0.00047 0.00048 -0.02046 D99 0.06766 -0.00083 0.00000 -0.00051 -0.00051 0.06715 D100 -3.12393 0.00003 0.00000 0.00000 0.00000 -3.12393 D101 -3.10811 -0.00003 0.00000 -0.00001 -0.00001 -3.10812 D102 0.03576 -0.00057 0.00000 -0.00032 -0.00032 0.03545 D103 0.00872 -0.00178 0.00000 -0.00104 -0.00104 0.00768 D104 -3.13059 -0.00233 0.00000 -0.00135 -0.00135 -3.13194 D105 -0.16573 -0.00067 0.00000 -0.00044 -0.00044 -0.16616 D106 1.88750 -0.00258 0.00000 -0.00141 -0.00141 1.88609 D107 -2.23848 -0.00102 0.00000 -0.00075 -0.00075 -2.23923 D108 3.00258 0.00102 0.00000 0.00059 0.00059 3.00317 D109 -1.22738 -0.00089 0.00000 -0.00038 -0.00038 -1.22776 D110 0.92983 0.00068 0.00000 0.00028 0.00028 0.93010 D111 -3.12752 -0.00008 0.00000 -0.00006 -0.00006 -3.12758 D112 0.01369 -0.00022 0.00000 -0.00013 -0.00013 0.01356 D113 0.01636 -0.00062 0.00000 -0.00036 -0.00036 0.01599 D114 -3.12562 -0.00076 0.00000 -0.00043 -0.00043 -3.12605 D115 3.11652 0.00024 0.00000 0.00013 0.00013 3.11665 D116 -0.02260 0.00045 0.00000 0.00024 0.00024 -0.02235 D117 -0.02545 0.00010 0.00000 0.00006 0.00006 -0.02539 D118 3.11861 0.00030 0.00000 0.00018 0.00018 3.11879 D119 -0.01839 0.00016 0.00000 0.00010 0.00010 -0.01830 D120 -3.11238 -0.00056 0.00000 -0.00034 -0.00034 -3.11272 D121 3.12567 0.00036 0.00000 0.00021 0.00021 3.12588 D122 0.03168 -0.00036 0.00000 -0.00023 -0.00023 0.03146 D123 0.39949 0.00001 0.00000 0.00001 0.00001 0.39950 D124 2.47592 -0.00138 0.00000 -0.00071 -0.00071 2.47521 D125 -1.64293 0.00059 0.00000 0.00026 0.00026 -1.64267 D126 -2.79181 0.00089 0.00000 0.00052 0.00052 -2.79129 D127 -0.71538 -0.00050 0.00000 -0.00019 -0.00019 -0.71557 D128 1.44895 0.00147 0.00000 0.00077 0.00077 1.44973 D129 -0.98375 -0.00097 0.00000 -0.00052 -0.00052 -0.98428 D130 -3.07822 -0.00060 0.00000 -0.00031 -0.00031 -3.07854 D131 1.11189 -0.00044 0.00000 -0.00022 -0.00022 1.11167 D132 1.06990 -0.00066 0.00000 -0.00037 -0.00037 1.06954 D133 -1.02457 -0.00029 0.00000 -0.00016 -0.00016 -1.02473 D134 -3.11764 -0.00013 0.00000 -0.00007 -0.00007 -3.11771 D135 3.10231 0.00069 0.00000 0.00036 0.00036 3.10266 D136 1.00783 0.00106 0.00000 0.00057 0.00057 1.00840 D137 -1.08524 0.00122 0.00000 0.00066 0.00066 -1.08458 D138 -1.09740 0.00047 0.00000 0.00024 0.00024 -1.09716 D139 3.09233 0.00105 0.00000 0.00057 0.00057 3.09290 D140 0.99605 0.00140 0.00000 0.00076 0.00076 0.99681 D141 3.11296 -0.00102 0.00000 -0.00059 -0.00059 3.11237 D142 1.01950 -0.00044 0.00000 -0.00026 -0.00026 1.01924 D143 -1.07678 -0.00010 0.00000 -0.00007 -0.00007 -1.07685 D144 1.08093 -0.00130 0.00000 -0.00071 -0.00071 1.08022 D145 -1.01253 -0.00072 0.00000 -0.00038 -0.00038 -1.01291 D146 -3.10880 -0.00038 0.00000 -0.00019 -0.00019 -3.10899 D147 -0.98022 -0.00057 0.00000 -0.00029 -0.00029 -0.98052 D148 -3.07674 0.00020 0.00000 0.00015 0.00015 -3.07659 D149 1.11225 0.00067 0.00000 0.00041 0.00041 1.11266 D150 1.09672 -0.00061 0.00000 -0.00033 -0.00033 1.09638 D151 -0.99980 0.00016 0.00000 0.00010 0.00010 -0.99969 D152 -3.09399 0.00063 0.00000 0.00037 0.00037 -3.09362 D153 -3.13600 -0.00030 0.00000 -0.00019 -0.00019 -3.13619 D154 1.05067 0.00047 0.00000 0.00024 0.00024 1.05091 D155 -1.04353 0.00094 0.00000 0.00051 0.00051 -1.04302 D156 -1.00275 0.00008 0.00000 0.00001 0.00001 -1.00274 D157 -3.09695 0.00008 0.00000 0.00001 0.00001 -3.09695 D158 1.09260 0.00018 0.00000 0.00007 0.00007 1.09267 D159 -3.04530 -0.00045 0.00000 -0.00027 -0.00027 -3.04556 D160 1.14368 -0.00045 0.00000 -0.00027 -0.00027 1.14341 D161 -0.94995 -0.00034 0.00000 -0.00021 -0.00021 -0.95015 D162 1.18785 -0.00041 0.00000 -0.00021 -0.00021 1.18764 D163 -0.90636 -0.00041 0.00000 -0.00021 -0.00021 -0.90657 D164 -2.99999 -0.00030 0.00000 -0.00015 -0.00015 -3.00014 D165 3.13865 -0.00040 0.00000 -0.00024 -0.00024 3.13842 D166 -0.01842 0.00048 0.00000 0.00029 0.00029 -0.01813 D167 0.10401 -0.00112 0.00000 -0.00068 -0.00068 0.10333 D168 -3.05307 -0.00023 0.00000 -0.00015 -0.00015 -3.05322 D169 -3.13553 0.00033 0.00000 0.00018 0.00018 -3.13535 D170 -0.05911 0.00140 0.00000 0.00085 0.00085 -0.05826 D171 -0.09758 0.00090 0.00000 0.00056 0.00056 -0.09702 D172 2.97883 0.00197 0.00000 0.00123 0.00124 2.98006 D173 3.10817 0.00063 0.00000 0.00037 0.00037 3.10854 D174 -0.03450 0.00049 0.00000 0.00028 0.00028 -0.03422 D175 -0.01913 -0.00016 0.00000 -0.00011 -0.00011 -0.01924 D176 3.12138 -0.00030 0.00000 -0.00020 -0.00020 3.12118 D177 0.11718 0.00023 0.00000 0.00012 0.00012 0.11730 D178 2.18866 -0.00172 0.00000 -0.00091 -0.00091 2.18775 D179 -1.94640 -0.00012 0.00000 -0.00017 -0.00017 -1.94657 D180 -3.03965 0.00111 0.00000 0.00064 0.00064 -3.03901 D181 -0.96817 -0.00084 0.00000 -0.00039 -0.00039 -0.96856 D182 1.17995 0.00076 0.00000 0.00035 0.00035 1.18031 D183 3.10021 0.00048 0.00000 0.00028 0.00028 3.10050 D184 -0.04138 0.00050 0.00000 0.00028 0.00028 -0.04110 D185 -0.04246 0.00034 0.00000 0.00020 0.00020 -0.04226 D186 3.09913 0.00036 0.00000 0.00019 0.00019 3.09933 D187 -3.09495 -0.00088 0.00000 -0.00050 -0.00050 -3.09545 D188 0.04794 -0.00066 0.00000 -0.00038 -0.00038 0.04756 D189 0.04664 -0.00085 0.00000 -0.00050 -0.00050 0.04614 D190 -3.09366 -0.00063 0.00000 -0.00038 -0.00038 -3.09404 D191 0.02156 -0.00022 0.00000 -0.00010 -0.00010 0.02146 D192 -3.05606 -0.00139 0.00000 -0.00081 -0.00081 -3.05687 D193 -3.11875 0.00000 0.00000 0.00002 0.00002 -3.11872 D194 0.08683 -0.00117 0.00000 -0.00069 -0.00069 0.08613 D195 0.65487 -0.00031 0.00000 -0.00020 -0.00020 0.65467 D196 2.75911 -0.00239 0.00000 -0.00133 -0.00133 2.75778 D197 -1.39523 -0.00028 0.00000 -0.00024 -0.00024 -1.39547 D198 -2.55289 0.00105 0.00000 0.00060 0.00060 -2.55230 D199 -0.44865 -0.00104 0.00000 -0.00054 -0.00054 -0.44919 D200 1.68020 0.00108 0.00000 0.00055 0.00055 1.68075 D201 -0.95921 -0.00060 0.00000 -0.00033 -0.00033 -0.95953 D202 -3.05483 -0.00039 0.00000 -0.00021 -0.00021 -3.05504 D203 1.13410 -0.00013 0.00000 -0.00006 -0.00006 1.13404 D204 1.11211 -0.00021 0.00000 -0.00011 -0.00011 1.11200 D205 -0.98351 0.00000 0.00000 0.00000 0.00000 -0.98350 D206 -3.07777 0.00027 0.00000 0.00015 0.00015 -3.07761 D207 -3.12312 -0.00014 0.00000 -0.00011 -0.00011 -3.12323 D208 1.06444 0.00007 0.00000 0.00001 0.00001 1.06445 D209 -1.02982 0.00033 0.00000 0.00016 0.00016 -1.02966 D210 -1.17512 0.00110 0.00000 0.00061 0.00061 -1.17452 D211 3.01584 0.00125 0.00000 0.00069 0.00069 3.01653 D212 0.92003 0.00116 0.00000 0.00064 0.00064 0.92067 D213 3.04499 -0.00075 0.00000 -0.00042 -0.00042 3.04456 D214 0.95277 -0.00061 0.00000 -0.00034 -0.00034 0.95243 D215 -1.14305 -0.00069 0.00000 -0.00039 -0.00039 -1.14344 D216 0.99739 0.00012 0.00000 0.00011 0.00011 0.99750 D217 -1.09482 0.00026 0.00000 0.00019 0.00019 -1.09463 D218 3.09255 0.00018 0.00000 0.00014 0.00014 3.09269 D219 -0.92384 0.00026 0.00000 0.00015 0.00015 -0.92370 D220 -3.01765 0.00021 0.00000 0.00012 0.00012 -3.01753 D221 1.17128 0.00107 0.00000 0.00061 0.00061 1.17189 D222 1.18000 -0.00076 0.00000 -0.00044 -0.00044 1.17956 D223 -0.91381 -0.00081 0.00000 -0.00046 -0.00046 -0.91427 D224 -3.00806 0.00004 0.00000 0.00002 0.00002 -3.00804 D225 -3.05527 -0.00063 0.00000 -0.00037 -0.00037 -3.05564 D226 1.13411 -0.00068 0.00000 -0.00040 -0.00040 1.13371 D227 -0.96015 0.00017 0.00000 0.00009 0.00009 -0.96006 D228 -1.15297 0.00040 0.00000 0.00019 0.00019 -1.15278 D229 3.03538 0.00086 0.00000 0.00045 0.00045 3.03584 D230 0.94179 0.00064 0.00000 0.00032 0.00032 0.94211 D231 3.07922 -0.00042 0.00000 -0.00023 -0.00023 3.07899 D232 0.98440 0.00004 0.00000 0.00003 0.00003 0.98442 D233 -1.10920 -0.00019 0.00000 -0.00010 -0.00010 -1.10930 D234 1.02996 -0.00020 0.00000 -0.00006 -0.00006 1.02990 D235 -1.06487 0.00026 0.00000 0.00020 0.00020 -1.06467 D236 3.12472 0.00004 0.00000 0.00008 0.00008 3.12480 D237 -3.01551 -0.00241 0.00000 -0.00139 -0.00139 -3.01690 D238 0.22468 -0.00117 0.00000 -0.00064 -0.00063 0.22405 D239 -0.01648 0.00062 0.00000 0.00039 0.00039 -0.01609 D240 -3.05947 0.00186 0.00000 0.00114 0.00114 -3.05833 D241 3.02217 0.00144 0.00000 0.00096 0.00097 3.02314 D242 -0.17846 0.00172 0.00000 0.00113 0.00113 -0.17733 D243 0.00737 -0.00025 0.00000 -0.00017 -0.00017 0.00720 D244 3.08993 0.00004 0.00000 -0.00001 -0.00001 3.08992 D245 -3.12831 0.00033 0.00000 0.00018 0.00018 -3.12813 D246 0.01572 -0.00041 0.00000 -0.00024 -0.00024 0.01548 D247 -0.07796 -0.00130 0.00000 -0.00074 -0.00074 -0.07870 D248 3.06607 -0.00204 0.00000 -0.00115 -0.00115 3.06492 D249 -0.27692 -0.00092 0.00000 -0.00061 -0.00061 -0.27752 D250 1.77402 -0.00299 0.00000 -0.00170 -0.00170 1.77231 D251 -2.37230 -0.00116 0.00000 -0.00082 -0.00082 -2.37312 D252 2.96088 0.00026 0.00000 0.00013 0.00013 2.96101 D253 -1.27138 -0.00181 0.00000 -0.00096 -0.00097 -1.27234 D254 0.86549 0.00002 0.00000 -0.00008 -0.00008 0.86541 D255 3.13656 0.00018 0.00000 0.00010 0.00010 3.13666 D256 -0.00530 -0.00025 0.00000 -0.00016 -0.00016 -0.00546 D257 -0.00259 -0.00055 0.00000 -0.00031 -0.00031 -0.00291 D258 3.13873 -0.00098 0.00000 -0.00057 -0.00057 3.13816 D259 3.13819 0.00034 0.00000 0.00021 0.00021 3.13840 D260 -0.00434 0.00072 0.00000 0.00042 0.00042 -0.00392 D261 -0.00367 -0.00009 0.00000 -0.00005 -0.00005 -0.00372 D262 3.13698 0.00029 0.00000 0.00016 0.00016 3.13714 D263 0.00309 -0.00044 0.00000 -0.00024 -0.00024 0.00285 D264 -3.08313 -0.00066 0.00000 -0.00037 -0.00037 -3.08350 D265 -3.13945 -0.00006 0.00000 -0.00003 -0.00003 -3.13948 D266 0.05752 -0.00028 0.00000 -0.00016 -0.00016 0.05736 D267 0.31666 0.00106 0.00000 0.00066 0.00066 0.31732 D268 2.40091 0.00005 0.00000 0.00018 0.00018 2.40110 D269 -1.72534 0.00189 0.00000 0.00103 0.00103 -1.72430 D270 -2.88308 0.00141 0.00000 0.00084 0.00084 -2.88224 D271 -0.79882 0.00040 0.00000 0.00037 0.00037 -0.79846 D272 1.35811 0.00224 0.00000 0.00122 0.00122 1.35933 D273 -0.92955 -0.00079 0.00000 -0.00041 -0.00041 -0.92996 D274 -3.02396 -0.00046 0.00000 -0.00022 -0.00022 -3.02418 D275 1.16491 -0.00037 0.00000 -0.00018 -0.00018 1.16474 D276 1.12092 -0.00070 0.00000 -0.00040 -0.00040 1.12052 D277 -0.97349 -0.00036 0.00000 -0.00021 -0.00021 -0.97370 D278 -3.06781 -0.00028 0.00000 -0.00016 -0.00016 -3.06797 D279 -3.11124 0.00019 0.00000 0.00005 0.00005 -3.11119 D280 1.07753 0.00052 0.00000 0.00024 0.00024 1.07777 D281 -1.01679 0.00061 0.00000 0.00029 0.00029 -1.01650 D282 -1.16875 -0.00015 0.00000 -0.00008 -0.00008 -1.16883 D283 3.02107 0.00059 0.00000 0.00034 0.00034 3.02140 D284 0.92661 0.00081 0.00000 0.00047 0.00047 0.92708 D285 3.01897 -0.00092 0.00000 -0.00052 -0.00052 3.01844 D286 0.92560 -0.00018 0.00000 -0.00010 -0.00010 0.92550 D287 -1.16886 0.00005 0.00000 0.00003 0.00003 -1.16883 D288 0.96739 -0.00023 0.00000 -0.00012 -0.00012 0.96727 D289 -1.12598 0.00051 0.00000 0.00030 0.00030 -1.12567 D290 3.06275 0.00073 0.00000 0.00043 0.00043 3.06318 D291 -0.92299 -0.00075 0.00000 -0.00042 -0.00042 -0.92342 D292 -3.01528 -0.00030 0.00000 -0.00017 -0.00017 -3.01545 D293 1.17312 0.00032 0.00000 0.00018 0.00018 1.17330 D294 1.16117 -0.00051 0.00000 -0.00028 -0.00028 1.16088 D295 -0.93112 -0.00007 0.00000 -0.00003 -0.00003 -0.93115 D296 -3.02590 0.00055 0.00000 0.00032 0.00032 -3.02558 D297 -3.07415 -0.00031 0.00000 -0.00019 -0.00019 -3.07434 D298 1.11675 0.00014 0.00000 0.00007 0.00007 1.11682 D299 -0.97803 0.00075 0.00000 0.00042 0.00042 -0.97762 D300 -1.03641 0.00065 0.00000 0.00031 0.00031 -1.03610 D301 -3.13200 0.00087 0.00000 0.00043 0.00043 -3.13156 D302 1.05639 0.00090 0.00000 0.00045 0.00045 1.05684 D303 -3.07849 -0.00040 0.00000 -0.00024 -0.00024 -3.07873 D304 1.10911 -0.00018 0.00000 -0.00011 -0.00011 1.10900 D305 -0.98569 -0.00015 0.00000 -0.00010 -0.00010 -0.98579 D306 1.15665 -0.00110 0.00000 -0.00057 -0.00057 1.15607 D307 -0.93894 -0.00088 0.00000 -0.00045 -0.00045 -0.93939 D308 -3.03374 -0.00085 0.00000 -0.00043 -0.00043 -3.03417 Item Value Threshold Converged? Maximum Force 0.137259 0.000450 NO RMS Force 0.034388 0.000300 NO Maximum Displacement 0.116451 0.001800 NO RMS Displacement 0.025621 0.001200 NO Predicted change in Energy=-2.401691D-01 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 11:33:34 2017, MaxMem= 2147483648 cpu: 9.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.69D-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 0.047108 -0.039510 -1.001281 2 33 0 -1.861821 -0.140978 0.847367 3 33 0 1.906942 0.146936 0.899606 4 6 0 -3.521082 -0.953320 0.096487 5 6 0 -3.505481 -2.110217 -0.708490 6 6 0 -4.716609 -2.638198 -1.155870 7 1 0 -4.712254 -3.407762 -1.752580 8 6 0 -5.921061 -2.087627 -0.764682 9 1 0 -6.758006 -2.464361 -1.091910 10 6 0 -5.938372 -1.007427 0.086495 11 1 0 -6.791649 -0.643060 0.378446 12 6 0 -4.759710 -0.425577 0.538284 13 6 0 -2.235523 -2.844328 -1.121789 14 1 0 -1.462063 -2.427986 -0.615952 15 6 0 -2.286208 -4.335254 -0.744620 16 1 0 -2.440057 -4.425849 0.237394 17 1 0 -1.420580 -4.769557 -0.989062 18 1 0 -3.032347 -4.779199 -1.240247 19 6 0 -1.946666 -2.684991 -2.617177 20 1 0 -2.695599 -3.082371 -3.146194 21 1 0 -1.094195 -3.154189 -2.843603 22 1 0 -1.860140 -1.715391 -2.839236 23 6 0 -4.846832 0.698840 1.565114 24 1 0 -4.014134 1.270905 1.472524 25 6 0 -6.061919 1.615219 1.408758 26 1 0 -6.080520 1.988937 0.483051 27 1 0 -6.002139 2.361941 2.067626 28 1 0 -6.897430 1.093051 1.572678 29 6 0 -4.839472 0.087123 2.961615 30 1 0 -5.659816 -0.468222 3.086289 31 1 0 -4.823396 0.816444 3.644265 32 1 0 -4.029489 -0.486768 3.069507 33 6 0 -1.857464 1.757298 0.156165 34 6 0 -2.310192 2.165545 -1.123419 35 6 0 -2.278729 3.531460 -1.440329 36 1 0 -2.614328 3.822904 -2.306735 37 6 0 -1.786866 4.468419 -0.566202 38 1 0 -1.787385 5.412179 -0.806840 39 6 0 -1.293582 4.061367 0.653509 40 1 0 -0.926410 4.727350 1.261784 41 6 0 -1.301636 2.726503 1.040904 42 6 0 -2.868523 1.242067 -2.189062 43 1 0 -2.709492 0.288021 -1.883196 44 6 0 -4.384563 1.428148 -2.352011 45 1 0 -4.835264 1.283166 -1.473301 46 1 0 -4.731879 0.767876 -3.016286 47 1 0 -4.573640 2.354918 -2.675148 48 6 0 -2.188910 1.410675 -3.550090 49 1 0 -2.351114 2.335029 -3.891740 50 1 0 -2.566529 0.747536 -4.194733 51 1 0 -1.206434 1.260387 -3.453644 52 6 0 -0.769043 2.373894 2.426728 53 1 0 -0.532989 1.387521 2.426166 54 6 0 0.493927 3.153752 2.802374 55 1 0 1.195610 3.004597 2.108234 56 1 0 0.827289 2.837998 3.688379 57 1 0 0.280966 4.128094 2.854875 58 6 0 -1.867286 2.589581 3.470480 59 1 0 -2.183614 3.536008 3.431351 60 1 0 -1.504112 2.398163 4.380661 61 1 0 -2.631929 1.974994 3.282450 62 6 0 3.535234 0.986902 0.108234 63 6 0 3.450884 2.154826 -0.675108 64 6 0 4.628550 2.696558 -1.197972 65 1 0 4.581242 3.487064 -1.763535 66 6 0 5.850730 2.136932 -0.928790 67 1 0 6.655436 2.509208 -1.330519 68 6 0 5.940570 1.046928 -0.089202 69 1 0 6.816142 0.681086 0.126160 70 6 0 4.800233 0.456892 0.456575 71 6 0 2.156403 2.870764 -1.015125 72 1 0 1.407239 2.428102 -0.492991 73 6 0 2.196743 4.356106 -0.615618 74 1 0 2.426412 4.434889 0.352590 75 1 0 1.302504 4.768970 -0.781243 76 1 0 2.888020 4.828940 -1.160305 77 6 0 1.828951 2.745940 -2.511293 78 1 0 2.505267 3.252743 -3.043623 79 1 0 0.919594 3.122729 -2.686060 80 1 0 1.847862 1.784643 -2.779251 81 6 0 4.943246 -0.678591 1.469769 82 1 0 4.169149 -1.321118 1.338176 83 6 0 6.254728 -1.472110 1.339961 84 1 0 6.364447 -1.784328 0.398365 85 1 0 6.226215 -2.260957 1.950417 86 1 0 7.024935 -0.886814 1.588308 87 6 0 4.848860 -0.100770 2.890581 88 1 0 5.634914 0.490649 3.062372 89 1 0 4.842664 -0.847751 3.553138 90 1 0 4.008248 0.429524 2.980830 91 6 0 1.854494 -1.748843 0.215311 92 6 0 2.220390 -2.175765 -1.094199 93 6 0 1.988582 -3.503487 -1.470033 94 1 0 2.248911 -3.798523 -2.361128 95 6 0 1.400481 -4.396813 -0.610597 96 1 0 1.243764 -5.315693 -0.892112 97 6 0 1.031842 -3.988474 0.656058 98 1 0 0.613128 -4.630212 1.255821 99 6 0 1.241287 -2.692805 1.098160 100 6 0 2.973826 -1.303551 -2.095848 101 1 0 2.921192 -0.341676 -1.779667 102 6 0 4.454319 -1.719316 -2.117017 103 1 0 4.817607 -1.703701 -1.188011 104 1 0 4.969590 -1.081829 -2.687073 105 1 0 4.534204 -2.641825 -2.491177 106 6 0 2.406575 -1.369881 -3.515293 107 1 0 2.552651 -2.283388 -3.890642 108 1 0 2.870770 -0.696600 -4.088969 109 1 0 1.428676 -1.171528 -3.494597 110 6 0 0.866702 -2.376744 2.535784 111 1 0 0.839678 -1.367809 2.635286 112 6 0 -0.499278 -2.922754 2.945259 113 1 0 -1.190014 -2.620864 2.291213 114 1 0 -0.733899 -2.582584 3.854452 115 1 0 -0.469590 -3.920224 2.961116 116 6 0 1.945269 -2.906253 3.469124 117 1 0 2.034635 -3.893691 3.349063 118 1 0 1.695496 -2.707279 4.414980 119 1 0 2.816701 -2.466387 3.255924 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763468 0.0455534 0.0400033 Leave Link 202 at Wed Mar 8 11:33:35 2017, MaxMem= 2147483648 cpu: 0.0 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9697.7774703908 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= -0.3458925453 Hartrees. Nuclear repulsion after empirical dispersion term = 9697.4315778455 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 11:33:35 2017, MaxMem= 2147483648 cpu: 0.8 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136759 LenP2D= 284400. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.84D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.88D-07 NDBF= 7214 NBFD= 7214 NRank= 7139 NBFDU= 7139 S*AI*S= 14.6019350253 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= 1556 1556 1556 1556 1556 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 11:38:50 2017, MaxMem= 2147483648 cpu: 2518.0 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 11:38:51 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000127 -0.000286 -0.000888 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.99600183104 Leave Link 401 at Wed Mar 8 11:39:17 2017, MaxMem= 2147483648 cpu: 214.0 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.15890078085 DIIS: error= 8.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.15890078085 IErMin= 1 ErrMin= 8.89D-04 ErrMax= 8.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.92D-03 BMatP= 6.92D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.458 Goal= None Shift= 0.000 RMSDP=6.97D-05 MaxDP=4.45D-03 OVMax= 7.69D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 6.97D-05 CP: 1.00D+00 E= -6346.16314042394 Delta-E= -0.004239643085 Rises=F Damp=F DIIS: error= 7.27D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.16314042394 IErMin= 2 ErrMin= 7.27D-04 ErrMax= 7.27D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-03 BMatP= 6.92D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.27D-03 Coeff-Com: 0.246D+00 0.754D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.244D+00 0.756D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.74D-05 MaxDP=4.82D-03 DE=-4.24D-03 OVMax= 8.27D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 3.35D-05 CP: 1.00D+00 7.63D-01 E= -6346.16305354002 Delta-E= 0.000086883920 Rises=F Damp=F DIIS: error= 7.70D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.16314042394 IErMin= 2 ErrMin= 7.27D-04 ErrMax= 7.70D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-03 BMatP= 1.47D-03 IDIUse=3 WtCom= 9.92D-01 WtEn= 7.70D-03 Coeff-Com: 0.536D-01 0.497D+00 0.450D+00 Coeff-En: 0.000D+00 0.512D+00 0.488D+00 Coeff: 0.532D-01 0.497D+00 0.450D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=3.22D-05 MaxDP=6.58D-03 DE= 8.69D-05 OVMax= 1.05D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 2.09D-05 CP: 1.00D+00 8.35D-01 2.92D-01 E= -6346.16418508945 Delta-E= -0.001131549430 Rises=F Damp=F DIIS: error= 5.43D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.16418508945 IErMin= 4 ErrMin= 5.43D-04 ErrMax= 5.43D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.95D-04 BMatP= 1.47D-03 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.43D-03 EnCoef did 3 forward-backward iterations Coeff-Com: 0.200D-01 0.312D+00 0.350D+00 0.318D+00 Coeff-En: 0.000D+00 0.189D-02 0.247D+00 0.751D+00 Coeff: 0.199D-01 0.311D+00 0.349D+00 0.320D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.48D-05 MaxDP=2.35D-03 DE=-1.13D-03 OVMax= 5.30D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.56D-06 CP: 1.00D+00 8.39D-01 4.68D-01 3.93D-01 E= -6346.16464073731 Delta-E= -0.000455647860 Rises=F Damp=F DIIS: error= 6.51D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.16464073731 IErMin= 5 ErrMin= 6.51D-05 ErrMax= 6.51D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.72D-06 BMatP= 3.95D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.359D-02 0.111D+00 0.135D+00 0.172D+00 0.580D+00 Coeff: 0.359D-02 0.111D+00 0.135D+00 0.172D+00 0.580D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=3.08D-04 DE=-4.56D-04 OVMax= 9.67D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.16434129591 Delta-E= 0.000299441395 Rises=F Damp=F DIIS: error= 4.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.16434129591 IErMin= 1 ErrMin= 4.02D-05 ErrMax= 4.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=3.08D-04 DE= 2.99D-04 OVMax= 1.97D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.78D-05 CP: 1.00D+00 E= -6346.16433656193 Delta-E= 0.000004733987 Rises=F Damp=F DIIS: error= 6.80D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.16434129591 IErMin= 1 ErrMin= 4.02D-05 ErrMax= 6.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.62D-05 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.549D+00 0.451D+00 Coeff: 0.549D+00 0.451D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=5.56D-06 MaxDP=7.50D-04 DE= 4.73D-06 OVMax= 2.23D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.54D-06 CP: 1.00D+00 9.83D-01 E= -6346.16434445029 Delta-E= -0.000007888366 Rises=F Damp=F DIIS: error= 6.11D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.16434445029 IErMin= 1 ErrMin= 4.02D-05 ErrMax= 6.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-06 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.491D-01 0.422D+00 0.529D+00 Coeff: 0.491D-01 0.422D+00 0.529D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.25D-06 MaxDP=5.11D-04 DE=-7.89D-06 OVMax= 9.80D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.22D-06 CP: 1.00D+00 9.98D-01 5.80D-01 E= -6346.16435496753 Delta-E= -0.000010517235 Rises=F Damp=F DIIS: error= 1.83D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.16435496753 IErMin= 4 ErrMin= 1.83D-05 ErrMax= 1.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-06 BMatP= 9.64D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.571D-02 0.265D+00 0.375D+00 0.366D+00 Coeff: -0.571D-02 0.265D+00 0.375D+00 0.366D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.00D-06 MaxDP=2.75D-04 DE=-1.05D-05 OVMax= 2.64D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.06D-07 CP: 1.00D+00 1.00D+00 5.93D-01 6.18D-01 E= -6346.16435609457 Delta-E= -0.000001127042 Rises=F Damp=F DIIS: error= 5.22D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.16435609457 IErMin= 5 ErrMin= 5.22D-06 ErrMax= 5.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.92D-08 BMatP= 1.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.614D-02 0.153D+00 0.222D+00 0.246D+00 0.385D+00 Coeff: -0.614D-02 0.153D+00 0.222D+00 0.246D+00 0.385D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=2.13D-07 MaxDP=2.60D-05 DE=-1.13D-06 OVMax= 7.63D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.46D-07 CP: 1.00D+00 1.00D+00 6.01D-01 5.93D-01 7.32D-01 E= -6346.16435615649 Delta-E= -0.000000061918 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.16435615649 IErMin= 6 ErrMin= 1.84D-06 ErrMax= 1.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.86D-09 BMatP= 5.92D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-02 0.620D-01 0.911D-01 0.108D+00 0.263D+00 0.478D+00 Coeff: -0.307D-02 0.620D-01 0.911D-01 0.108D+00 0.263D+00 0.478D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=9.66D-08 MaxDP=2.30D-05 DE=-6.19D-08 OVMax= 2.90D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.40D-08 CP: 1.00D+00 1.01D+00 6.04D-01 5.67D-01 7.26D-01 CP: 7.93D-01 E= -6346.16435616299 Delta-E= -0.000000006505 Rises=F Damp=F DIIS: error= 6.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.16435616299 IErMin= 7 ErrMin= 6.72D-07 ErrMax= 6.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-09 BMatP= 6.86D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.127D-02 0.203D-01 0.303D-01 0.389D-01 0.126D+00 0.344D+00 Coeff-Com: 0.442D+00 Coeff: -0.127D-02 0.203D-01 0.303D-01 0.389D-01 0.126D+00 0.344D+00 Coeff: 0.442D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.47D-08 MaxDP=4.33D-06 DE=-6.50D-09 OVMax= 1.14D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.37D-08 CP: 1.00D+00 1.01D+00 6.01D-01 5.70D-01 7.22D-01 CP: 8.18D-01 6.99D-01 E= -6346.16435616563 Delta-E= -0.000000002636 Rises=F Damp=F DIIS: error= 1.74D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.16435616563 IErMin= 8 ErrMin= 1.74D-07 ErrMax= 1.74D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-10 BMatP= 1.45D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.452D-03 0.584D-02 0.880D-02 0.125D-01 0.497D-01 0.162D+00 Coeff-Com: 0.287D+00 0.475D+00 Coeff: -0.452D-03 0.584D-02 0.880D-02 0.125D-01 0.497D-01 0.162D+00 Coeff: 0.287D+00 0.475D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.14D-08 MaxDP=1.55D-06 DE=-2.64D-09 OVMax= 4.51D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.44D-09 CP: 1.00D+00 1.01D+00 6.02D-01 5.72D-01 7.24D-01 CP: 8.05D-01 7.35D-01 7.63D-01 E= -6346.16435616568 Delta-E= -0.000000000055 Rises=F Damp=F DIIS: error= 9.13D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.16435616568 IErMin= 9 ErrMin= 9.13D-08 ErrMax= 9.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-11 BMatP= 1.45D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.167D-03 0.165D-02 0.252D-02 0.412D-02 0.207D-01 0.751D-01 Coeff-Com: 0.154D+00 0.349D+00 0.393D+00 Coeff: -0.167D-03 0.165D-02 0.252D-02 0.412D-02 0.207D-01 0.751D-01 Coeff: 0.154D+00 0.349D+00 0.393D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=6.23D-09 MaxDP=9.45D-07 DE=-5.46D-11 OVMax= 2.01D-06 SCF Done: E(RB97D) = -6346.16435617 A.U. after 14 cycles NFock= 14 Conv=0.62D-08 -V/T= 2.0008 KE= 6.341101369883D+03 PE=-3.444616909943D+04 EE= 1.206147179553D+04 Leave Link 502 at Wed Mar 8 11:46:28 2017, MaxMem= 2147483648 cpu: 3421.2 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136759 LenP2D= 284400. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 11:46:32 2017, MaxMem= 2147483648 cpu: 33.8 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 11:46:33 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 11:47:43 2017, MaxMem= 2147483648 cpu: 559.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 5.70593015D-02-7.97054221D-02-4.78295121D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.001143005 -0.002743416 -0.008513650 2 33 0.002853316 -0.000835482 0.009849181 3 33 -0.004485930 0.007617514 0.006620803 4 6 0.000370987 0.004013360 0.000240805 5 6 0.004874346 0.001098121 -0.001258367 6 6 -0.042451487 0.078972029 0.030810386 7 1 0.049374035 -0.086010957 -0.033433179 8 6 0.048173102 0.073642675 0.003767976 9 1 -0.051990536 -0.090249185 -0.008759978 10 6 0.087064478 0.012071936 -0.022636394 11 1 -0.100980242 -0.006755230 0.028807596 12 6 0.000897558 0.005644863 -0.001176201 13 6 -0.024628742 -0.045043014 -0.011339769 14 1 0.027185082 0.053387670 0.016846251 15 6 -0.037915223 0.052394440 -0.040709148 16 1 -0.011212791 0.012939395 0.079253877 17 1 0.078105238 0.002685076 -0.016383197 18 1 -0.027970472 -0.072289871 -0.017485212 19 6 -0.014631771 0.010356159 0.071178336 20 1 -0.031287713 -0.070272641 -0.023612860 21 1 0.079399769 0.000349277 -0.014085891 22 1 -0.034310433 0.058199000 -0.043809479 23 6 -0.017756442 -0.047441504 0.013261563 24 1 0.022979302 0.052947899 -0.022942678 25 6 0.074985203 -0.005862066 0.008946808 26 1 -0.014616793 -0.001712870 -0.079670329 27 1 -0.031415610 0.068135329 0.031583696 28 1 -0.038038010 -0.062139140 0.033755226 29 6 -0.008326983 0.001555501 -0.068069650 30 1 -0.032863765 -0.066865289 0.032650241 31 1 -0.033674104 0.065353826 0.034250319 32 1 0.079000704 0.000609449 0.016598110 33 6 0.002238294 -0.001462933 0.005098779 34 6 -0.004675882 0.002584214 -0.004285355 35 6 0.038478932 0.014366496 0.081367485 36 1 -0.040335575 -0.026140202 -0.092918618 37 6 0.043609496 -0.063286581 0.047524042 38 1 -0.051588991 0.071717491 -0.056434873 39 6 0.012148688 -0.083932430 -0.021338270 40 1 -0.009068069 0.097698177 0.033961198 41 6 0.002755805 -0.002687794 0.000918124 42 6 -0.031670705 0.026199602 -0.023396858 43 1 0.036178677 -0.035977917 0.033782394 44 6 0.064290768 0.035849721 0.005042945 45 1 -0.029880412 -0.005777450 0.073227434 46 1 0.008184134 -0.074182528 -0.029586591 47 1 -0.050884094 0.042004745 -0.045886660 48 6 -0.026850010 0.003460264 0.068197747 49 1 -0.047511379 0.041813382 -0.049678013 50 1 0.005740895 -0.074983506 -0.028019623 51 1 0.072773540 0.033878494 -0.000826107 52 6 -0.038269090 0.031753432 -0.020864667 53 1 0.045051983 -0.038455571 0.018002249 54 6 -0.031918245 -0.068808271 -0.002665805 55 1 0.058409430 0.002941972 -0.055544856 56 1 0.031756701 0.017568596 0.072417902 57 1 -0.054272686 0.056695052 -0.017155802 58 6 0.051328683 -0.000059618 -0.050532864 59 1 -0.062595014 0.046200105 -0.023112775 60 1 0.028148551 0.027151496 0.071520587 61 1 -0.025620344 -0.075318806 0.009369698 62 6 -0.002996908 -0.005103247 0.002342470 63 6 -0.000474227 0.000360185 -0.001165264 64 6 0.031769871 -0.042688735 0.075092818 65 1 -0.046870874 0.043784352 -0.083824937 66 6 -0.043021517 -0.052969165 0.054135571 67 1 0.055171180 0.063902882 -0.063706264 68 6 -0.086424262 -0.028210315 -0.011053781 69 1 0.099077961 0.025392713 0.022131916 70 6 0.000297631 -0.001592557 0.001741639 71 6 0.024602039 0.028762025 -0.037342968 72 1 -0.028733797 -0.032061272 0.043021917 73 6 0.039748251 -0.064893160 0.006687274 74 1 0.006258548 0.041905608 0.069007502 75 1 -0.077294027 -0.016124606 -0.014070564 76 1 0.028968582 0.045224716 -0.059483755 77 6 0.005778861 0.035782583 0.065364043 78 1 0.027937711 0.045698087 -0.060538310 79 1 -0.076506925 -0.018634619 -0.013871469 80 1 0.043233842 -0.067979209 0.002075492 81 6 0.018073830 0.054907876 -0.015429288 82 1 -0.017509977 -0.059184964 0.010461583 83 6 -0.078831460 -0.002165300 -0.002597648 84 1 0.028279512 -0.040285770 -0.064621468 85 1 0.028509657 -0.034590124 0.067623793 86 1 0.027983036 0.075244492 -0.003303517 87 6 0.019798412 -0.042871534 -0.056376486 88 1 0.027400704 0.075572245 -0.010027363 89 1 0.028276648 -0.029911549 0.070467861 90 1 -0.080393741 0.001797959 0.003781294 91 6 -0.000299477 0.001147976 0.004006948 92 6 0.002334041 0.004120766 -0.004917757 93 6 -0.042450086 0.041040124 0.070270607 94 1 0.046397662 -0.040591015 -0.083550867 95 6 -0.034760501 0.082705104 -0.003903755 96 1 0.039920306 -0.097122503 0.004694766 97 6 0.003969751 0.050556630 -0.074018556 98 1 -0.005470448 -0.056200358 0.088427870 99 6 -0.002615737 0.003775731 -0.004012031 100 6 0.029393083 -0.043661065 0.006352392 101 1 -0.033125032 0.050685956 -0.000327535 102 6 -0.071670811 -0.018860557 0.006906929 103 1 0.020451025 0.041567959 0.064847776 104 1 0.011069015 0.047469820 -0.064538152 105 1 0.047231969 -0.065509406 -0.005457190 106 6 0.015527992 0.036657319 0.062414791 107 1 0.050330196 -0.062666453 -0.009109642 108 1 0.006612105 0.046580386 -0.064968867 109 1 -0.075579602 -0.028628427 0.004352478 110 6 0.025739593 -0.041773002 0.003708428 111 1 -0.035779052 0.049214044 -0.011978946 112 6 0.042504827 0.044780594 -0.038831642 113 1 -0.057215372 -0.028177605 -0.048546063 114 1 -0.034767504 0.035938039 0.062716323 115 1 0.043030039 -0.063404540 0.028182446 116 6 -0.048967820 -0.018000208 -0.043715575 117 1 0.049842614 -0.061953738 0.015918651 118 1 -0.030307341 0.028206515 0.070405322 119 1 0.042742846 0.058469831 -0.034569283 ------------------------------------------------------------------- Cartesian Forces: Max 0.100980242 RMS 0.043735396 Leave Link 716 at Wed Mar 8 11:47:43 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.105751854 RMS 0.027144879 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 = .27145D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -2.36D-01 DEPred=-2.40D-01 R= 9.81D-01 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0147D-01 Trust test= 9.81D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.05112724 RMS(Int)= 0.00027934 Iteration 2 RMS(Cart)= 0.00069068 RMS(Int)= 0.00000351 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00000350 ITry= 1 IFail=0 DXMaxC= 2.34D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.02532 0.00516 0.00554 0.00000 0.00554 5.03087 R2 5.03785 0.00523 0.00565 0.00000 0.00565 5.04351 R3 3.76851 0.00149 0.00096 0.00000 0.00096 3.76947 R4 3.81763 0.00360 0.00299 0.00000 0.00299 3.82062 R5 3.77148 0.00252 0.00209 0.00000 0.00209 3.77357 R6 3.81003 0.00513 0.00473 0.00000 0.00473 3.81476 R7 2.66354 0.00587 0.00457 0.00000 0.00456 2.66810 R8 2.67775 0.00434 0.00335 0.00000 0.00335 2.68110 R9 2.63598 0.00958 0.00845 0.00000 0.00845 2.64442 R10 2.87991 0.00262 0.00254 0.00000 0.00254 2.88245 R11 1.84024 0.10465 0.08898 0.00000 0.08898 1.92922 R12 2.60951 0.01170 0.01063 0.00000 0.01063 2.62014 R13 1.84138 0.10452 0.08890 0.00000 0.08890 1.93028 R14 2.59907 0.01843 0.01623 0.00000 0.01624 2.61531 R15 1.83807 0.10522 0.08941 0.00000 0.08941 1.92749 R16 2.62659 0.01172 0.01033 0.00000 0.01033 2.63692 R17 2.88224 0.00353 0.00326 0.00000 0.00326 2.88550 R18 1.91549 0.06214 0.05474 0.00000 0.05474 1.97022 R19 2.90778 0.00598 0.00630 0.00000 0.00630 2.91408 R20 2.89382 0.01013 0.01030 0.00000 0.01030 2.90412 R21 1.88616 0.08107 0.07036 0.00000 0.07036 1.95652 R22 1.88754 0.07985 0.06933 0.00000 0.06933 1.95687 R23 1.88921 0.07944 0.06905 0.00000 0.06905 1.95827 R24 1.88847 0.08046 0.06986 0.00000 0.06986 1.95833 R25 1.88795 0.08064 0.07000 0.00000 0.07000 1.95795 R26 1.88682 0.08050 0.06985 0.00000 0.06985 1.95667 R27 1.91713 0.06208 0.05471 0.00000 0.05471 1.97185 R28 2.89112 0.00990 0.01011 0.00000 0.01011 2.90123 R29 2.88111 0.01585 0.01597 0.00000 0.01597 2.89708 R30 1.88684 0.08100 0.07032 0.00000 0.07032 1.95716 R31 1.88526 0.08140 0.07059 0.00000 0.07059 1.95585 R32 1.88746 0.08024 0.06970 0.00000 0.06970 1.95716 R33 1.88681 0.08134 0.07056 0.00000 0.07056 1.95737 R34 1.88800 0.08110 0.07038 0.00000 0.07038 1.95839 R35 1.88695 0.08070 0.07008 0.00000 0.07008 1.95703 R36 2.67846 0.00813 0.00588 0.00000 0.00588 2.68434 R37 2.69315 0.00378 0.00305 0.00000 0.00304 2.69619 R38 2.65044 0.00550 0.00508 0.00000 0.00508 2.65552 R39 2.86600 0.00581 0.00550 0.00000 0.00550 2.87150 R40 1.84016 0.10461 0.08897 0.00000 0.08897 1.92912 R41 2.59376 0.01631 0.01443 0.00000 0.01443 2.60819 R42 1.84051 0.10483 0.08911 0.00000 0.08911 1.92962 R43 2.60256 0.01879 0.01680 0.00000 0.01681 2.61936 R44 1.84027 0.10383 0.08837 0.00000 0.08837 1.92864 R45 2.62665 0.00909 0.00804 0.00000 0.00804 2.63470 R46 2.88361 0.00185 0.00165 0.00000 0.00165 2.88526 R47 1.91698 0.06115 0.05416 0.00000 0.05416 1.97114 R48 2.90278 0.00829 0.00861 0.00000 0.00861 2.91139 R49 2.89239 0.01124 0.01146 0.00000 0.01146 2.90385 R50 1.88621 0.07927 0.06913 0.00000 0.06913 1.95534 R51 1.88769 0.08029 0.06972 0.00000 0.06972 1.95742 R52 1.88885 0.08037 0.06976 0.00000 0.06976 1.95861 R53 1.88733 0.08042 0.06983 0.00000 0.06983 1.95716 R54 1.88775 0.08025 0.06968 0.00000 0.06968 1.95743 R55 1.88703 0.08025 0.06958 0.00000 0.06958 1.95661 R56 1.91661 0.06187 0.05447 0.00000 0.05447 1.97107 R57 2.89343 0.00937 0.00956 0.00000 0.00956 2.90299 R58 2.89201 0.01139 0.01163 0.00000 0.01163 2.90364 R59 1.88636 0.08064 0.07008 0.00000 0.07008 1.95643 R60 1.88579 0.08100 0.07026 0.00000 0.07026 1.95605 R61 1.88732 0.08027 0.06973 0.00000 0.06973 1.95705 R62 1.88719 0.08116 0.07042 0.00000 0.07042 1.95761 R63 1.88686 0.08151 0.07071 0.00000 0.07071 1.95757 R64 1.88760 0.08010 0.06958 0.00000 0.06958 1.95718 R65 2.66229 0.00696 0.00553 0.00000 0.00552 2.66781 R66 2.67413 0.00746 0.00599 0.00000 0.00598 2.68011 R67 2.64140 0.00825 0.00751 0.00000 0.00751 2.64891 R68 2.86831 0.00584 0.00559 0.00000 0.00559 2.87391 R69 1.83897 0.10554 0.08965 0.00000 0.08965 1.92862 R70 2.59062 0.01962 0.01719 0.00000 0.01719 2.60782 R71 1.83948 0.10575 0.08985 0.00000 0.08985 1.92933 R72 2.60555 0.01621 0.01443 0.00000 0.01443 2.61998 R73 1.83882 0.10465 0.08900 0.00000 0.08900 1.92782 R74 2.63641 0.00663 0.00583 0.00000 0.00583 2.64224 R75 2.88846 0.00118 0.00077 0.00000 0.00077 2.88923 R76 1.91770 0.06077 0.05343 0.00000 0.05343 1.97112 R77 2.90765 0.00629 0.00660 0.00000 0.00660 2.91425 R78 2.90387 0.00854 0.00883 0.00000 0.00883 2.91269 R79 1.88630 0.08096 0.07030 0.00000 0.07030 1.95661 R80 1.88741 0.08020 0.06968 0.00000 0.06968 1.95709 R81 1.88795 0.08013 0.06959 0.00000 0.06959 1.95754 R82 1.88748 0.08083 0.07015 0.00000 0.07015 1.95763 R83 1.88920 0.07995 0.06944 0.00000 0.06944 1.95864 R84 1.88618 0.08057 0.06991 0.00000 0.06991 1.95609 R85 1.91729 0.06259 0.05510 0.00000 0.05510 1.97238 R86 2.90705 0.00598 0.00624 0.00000 0.00624 2.91329 R87 2.90397 0.01014 0.01038 0.00000 0.01038 2.91435 R88 1.88606 0.08119 0.07059 0.00000 0.07059 1.95665 R89 1.88571 0.08113 0.07038 0.00000 0.07038 1.95609 R90 1.88733 0.08032 0.06975 0.00000 0.06975 1.95708 R91 1.88705 0.08101 0.07028 0.00000 0.07028 1.95733 R92 1.88689 0.08161 0.07080 0.00000 0.07080 1.95769 R93 1.88593 0.08048 0.06982 0.00000 0.06982 1.95575 R94 2.69308 0.00608 0.00427 0.00000 0.00427 2.69735 R95 2.70337 0.00371 0.00318 0.00000 0.00317 2.70654 R96 2.64415 0.00839 0.00752 0.00000 0.00752 2.65168 R97 2.88561 0.00137 0.00143 0.00000 0.00143 2.88704 R98 1.84078 0.10382 0.08835 0.00000 0.08835 1.92913 R99 2.59280 0.01561 0.01370 0.00000 0.01371 2.60651 R100 1.84008 0.10511 0.08933 0.00000 0.08933 1.92941 R101 2.60964 0.01507 0.01369 0.00000 0.01369 2.62333 R102 1.83884 0.10492 0.08922 0.00000 0.08922 1.92806 R103 2.61717 0.01263 0.01104 0.00000 0.01104 2.62821 R104 2.87025 0.00522 0.00490 0.00000 0.00490 2.87515 R105 1.91595 0.06053 0.05354 0.00000 0.05354 1.96949 R106 2.90623 0.00803 0.00852 0.00000 0.00852 2.91475 R107 2.89134 0.01094 0.01108 0.00000 0.01108 2.90242 R108 1.88525 0.07968 0.06946 0.00000 0.06946 1.95472 R109 1.88675 0.08087 0.07021 0.00000 0.07021 1.95697 R110 1.88727 0.08094 0.07021 0.00000 0.07021 1.95748 R111 1.88663 0.08085 0.07020 0.00000 0.07020 1.95682 R112 1.88773 0.08021 0.06963 0.00000 0.06963 1.95736 R113 1.88600 0.08090 0.07011 0.00000 0.07011 1.95611 R114 1.91654 0.06198 0.05447 0.00000 0.05447 1.97101 R115 2.88559 0.01260 0.01264 0.00000 0.01264 2.89823 R116 2.87512 0.01671 0.01675 0.00000 0.01675 2.89188 R117 1.88597 0.08013 0.06958 0.00000 0.06958 1.95555 R118 1.88726 0.08021 0.06964 0.00000 0.06964 1.95690 R119 1.88602 0.08159 0.07078 0.00000 0.07078 1.95680 R120 1.88730 0.08108 0.07036 0.00000 0.07036 1.95766 R121 1.88653 0.08168 0.07085 0.00000 0.07085 1.95738 R122 1.88815 0.08023 0.06971 0.00000 0.06971 1.95786 A1 1.57857 -0.01954 -0.01937 0.00000 -0.01937 1.55921 A2 1.92950 0.00019 -0.00074 0.00000 -0.00071 1.92878 A3 1.29195 0.00288 0.00412 0.00000 0.00412 1.29607 A4 1.82940 -0.00739 -0.01001 0.00000 -0.01001 1.81939 A5 1.89218 -0.00128 -0.00247 0.00000 -0.00243 1.88975 A6 1.23882 0.00514 0.00664 0.00000 0.00664 1.24546 A7 1.85707 -0.00657 -0.00904 0.00000 -0.00905 1.84802 A8 2.14145 -0.00232 -0.00267 0.00000 -0.00267 2.13879 A9 2.04676 0.00015 0.00058 0.00000 0.00058 2.04734 A10 2.08683 0.00232 0.00230 0.00000 0.00229 2.08912 A11 2.07629 0.00145 0.00138 0.00000 0.00137 2.07766 A12 2.16457 -0.00160 -0.00211 0.00000 -0.00210 2.16246 A13 2.04229 0.00015 0.00073 0.00000 0.00073 2.04302 A14 2.08491 -0.00060 -0.00062 0.00000 -0.00063 2.08428 A15 2.11244 -0.00024 -0.00046 0.00000 -0.00046 2.11198 A16 2.08583 0.00084 0.00108 0.00000 0.00108 2.08692 A17 2.09427 0.00120 0.00096 0.00000 0.00096 2.09523 A18 2.09375 -0.00256 -0.00220 0.00000 -0.00219 2.09155 A19 2.09517 0.00136 0.00124 0.00000 0.00124 2.09641 A20 2.08405 0.00044 0.00064 0.00000 0.00063 2.08468 A21 2.11679 -0.00147 -0.00146 0.00000 -0.00145 2.11533 A22 2.08235 0.00103 0.00082 0.00000 0.00082 2.08317 A23 2.07602 0.00058 0.00056 0.00000 0.00056 2.07657 A24 2.13459 -0.00203 -0.00211 0.00000 -0.00211 2.13248 A25 2.07032 0.00150 0.00163 0.00000 0.00163 2.07195 A26 1.87829 0.00190 0.00216 0.00000 0.00216 1.88046 A27 1.95284 -0.00073 -0.00104 0.00000 -0.00103 1.95180 A28 1.95185 -0.00220 -0.00236 0.00000 -0.00236 1.94949 A29 1.87632 -0.00171 -0.00175 0.00000 -0.00175 1.87457 A30 1.87616 0.00045 0.00054 0.00000 0.00054 1.87670 A31 1.92452 0.00234 0.00251 0.00000 0.00251 1.92703 A32 1.91154 0.00170 0.00154 0.00000 0.00154 1.91307 A33 1.91003 -0.00153 -0.00204 0.00000 -0.00204 1.90799 A34 1.91063 0.00205 0.00178 0.00000 0.00178 1.91241 A35 1.91229 -0.00035 -0.00006 0.00000 -0.00006 1.91223 A36 1.90966 -0.00151 -0.00121 0.00000 -0.00122 1.90845 A37 1.90964 -0.00037 0.00000 0.00000 0.00000 1.90964 A38 1.91155 0.00100 0.00083 0.00000 0.00083 1.91238 A39 1.91071 -0.00031 -0.00075 0.00000 -0.00075 1.90996 A40 1.91194 0.00210 0.00188 0.00000 0.00188 1.91383 A41 1.91001 -0.00030 0.00002 0.00000 0.00002 1.91003 A42 1.91067 -0.00161 -0.00141 0.00000 -0.00141 1.90925 A43 1.90892 -0.00088 -0.00058 0.00000 -0.00058 1.90834 A44 1.88323 0.00124 0.00144 0.00000 0.00143 1.88467 A45 2.00219 -0.00267 -0.00343 0.00000 -0.00343 1.99876 A46 1.89715 0.00060 0.00082 0.00000 0.00083 1.89798 A47 1.88054 -0.00102 -0.00103 0.00000 -0.00103 1.87950 A48 1.88166 -0.00072 -0.00082 0.00000 -0.00082 1.88084 A49 1.91534 0.00260 0.00306 0.00000 0.00306 1.91841 A50 1.91106 0.00273 0.00269 0.00000 0.00268 1.91374 A51 1.91054 -0.00189 -0.00243 0.00000 -0.00243 1.90811 A52 1.91183 0.00352 0.00333 0.00000 0.00333 1.91516 A53 1.91056 -0.00064 -0.00038 0.00000 -0.00038 1.91018 A54 1.90948 -0.00218 -0.00193 0.00000 -0.00194 1.90754 A55 1.91033 -0.00155 -0.00127 0.00000 -0.00127 1.90906 A56 1.91088 0.00027 0.00007 0.00000 0.00007 1.91095 A57 1.91033 0.00066 0.00035 0.00000 0.00035 1.91067 A58 1.91080 0.00243 0.00244 0.00000 0.00244 1.91324 A59 1.91126 -0.00071 -0.00050 0.00000 -0.00050 1.91076 A60 1.91061 -0.00121 -0.00108 0.00000 -0.00108 1.90952 A61 1.90993 -0.00143 -0.00128 0.00000 -0.00128 1.90865 A62 2.18810 -0.00432 -0.00619 0.00000 -0.00619 2.18191 A63 2.01248 0.00245 0.00415 0.00000 0.00415 2.01663 A64 2.08190 0.00190 0.00208 0.00000 0.00208 2.08398 A65 2.06841 0.00299 0.00309 0.00000 0.00309 2.07150 A66 2.18528 -0.00522 -0.00682 0.00000 -0.00682 2.17846 A67 2.02917 0.00220 0.00368 0.00000 0.00368 2.03285 A68 2.07692 0.00031 0.00029 0.00000 0.00029 2.07721 A69 2.12815 -0.00317 -0.00363 0.00000 -0.00363 2.12453 A70 2.07812 0.00286 0.00334 0.00000 0.00333 2.08145 A71 2.09894 0.00034 0.00005 0.00000 0.00004 2.09898 A72 2.08360 -0.00032 0.00024 0.00000 0.00025 2.08385 A73 2.10065 -0.00003 -0.00029 0.00000 -0.00029 2.10036 A74 2.07842 0.00149 0.00174 0.00000 0.00174 2.08016 A75 2.12775 -0.00311 -0.00310 0.00000 -0.00309 2.12466 A76 2.07701 0.00163 0.00135 0.00000 0.00135 2.07836 A77 2.07413 0.00177 0.00139 0.00000 0.00138 2.07552 A78 2.14453 -0.00281 -0.00228 0.00000 -0.00228 2.14226 A79 2.06350 0.00106 0.00093 0.00000 0.00093 2.06443 A80 1.87873 0.00198 0.00215 0.00000 0.00215 1.88088 A81 1.94347 -0.00210 -0.00241 0.00000 -0.00241 1.94106 A82 1.97606 -0.00181 -0.00208 0.00000 -0.00207 1.97399 A83 1.87616 -0.00115 -0.00156 0.00000 -0.00156 1.87460 A84 1.87770 -0.00003 0.00035 0.00000 0.00035 1.87805 A85 1.90769 0.00314 0.00359 0.00000 0.00359 1.91128 A86 1.91205 0.00227 0.00202 0.00000 0.00202 1.91406 A87 1.91094 -0.00064 -0.00114 0.00000 -0.00114 1.90980 A88 1.91061 0.00018 -0.00002 0.00000 -0.00002 1.91059 A89 1.90966 -0.00105 -0.00078 0.00000 -0.00078 1.90888 A90 1.91120 -0.00084 -0.00051 0.00000 -0.00051 1.91069 A91 1.90934 0.00007 0.00043 0.00000 0.00043 1.90977 A92 1.91137 0.00302 0.00282 0.00000 0.00281 1.91419 A93 1.91013 -0.00157 -0.00208 0.00000 -0.00208 1.90805 A94 1.91176 0.00257 0.00261 0.00000 0.00260 1.91437 A95 1.90948 -0.00118 -0.00091 0.00000 -0.00090 1.90858 A96 1.90935 -0.00206 -0.00186 0.00000 -0.00186 1.90749 A97 1.91170 -0.00078 -0.00058 0.00000 -0.00058 1.91112 A98 1.88122 0.00093 0.00118 0.00000 0.00118 1.88240 A99 1.97470 -0.00066 -0.00131 0.00000 -0.00131 1.97339 A100 1.91384 -0.00116 -0.00106 0.00000 -0.00106 1.91279 A101 1.87916 -0.00121 -0.00115 0.00000 -0.00115 1.87801 A102 1.88018 -0.00034 -0.00051 0.00000 -0.00050 1.87967 A103 1.93139 0.00242 0.00282 0.00000 0.00283 1.93422 A104 1.91040 0.00181 0.00160 0.00000 0.00160 1.91200 A105 1.90945 -0.00151 -0.00201 0.00000 -0.00201 1.90744 A106 1.91124 0.00424 0.00407 0.00000 0.00407 1.91531 A107 1.91272 -0.00076 -0.00051 0.00000 -0.00051 1.91221 A108 1.90945 -0.00201 -0.00168 0.00000 -0.00169 1.90776 A109 1.91054 -0.00176 -0.00147 0.00000 -0.00146 1.90908 A110 1.91150 0.00084 0.00065 0.00000 0.00065 1.91216 A111 1.91099 0.00036 -0.00002 0.00000 -0.00002 1.91097 A112 1.91160 0.00107 0.00089 0.00000 0.00089 1.91249 A113 1.90987 -0.00060 -0.00032 0.00000 -0.00032 1.90955 A114 1.91054 -0.00089 -0.00068 0.00000 -0.00068 1.90986 A115 1.90930 -0.00079 -0.00054 0.00000 -0.00054 1.90876 A116 2.11827 -0.00109 -0.00131 0.00000 -0.00130 2.11697 A117 2.06473 0.00022 0.00042 0.00000 0.00042 2.06515 A118 2.09543 0.00091 0.00097 0.00000 0.00096 2.09638 A119 2.07014 0.00148 0.00135 0.00000 0.00134 2.07148 A120 2.17322 -0.00151 -0.00203 0.00000 -0.00202 2.17120 A121 2.03974 0.00004 0.00069 0.00000 0.00069 2.04043 A122 2.08435 -0.00058 -0.00076 0.00000 -0.00077 2.08358 A123 2.11703 -0.00127 -0.00133 0.00000 -0.00133 2.11570 A124 2.08181 0.00186 0.00209 0.00000 0.00209 2.08390 A125 2.09422 0.00158 0.00138 0.00000 0.00138 2.09560 A126 2.09482 -0.00256 -0.00207 0.00000 -0.00206 2.09276 A127 2.09414 0.00098 0.00068 0.00000 0.00068 2.09482 A128 2.08360 0.00066 0.00102 0.00000 0.00101 2.08461 A129 2.11682 -0.00159 -0.00180 0.00000 -0.00179 2.11503 A130 2.08276 0.00093 0.00078 0.00000 0.00078 2.08354 A131 2.06687 0.00312 0.00303 0.00000 0.00302 2.06989 A132 2.12357 -0.00010 0.00000 0.00000 0.00001 2.12357 A133 2.09095 -0.00296 -0.00295 0.00000 -0.00295 2.08801 A134 1.88451 0.00197 0.00222 0.00000 0.00222 1.88673 A135 1.95499 -0.00151 -0.00178 0.00000 -0.00178 1.95321 A136 1.94070 -0.00084 -0.00085 0.00000 -0.00084 1.93986 A137 1.88268 -0.00182 -0.00197 0.00000 -0.00197 1.88071 A138 1.88411 -0.00022 -0.00025 0.00000 -0.00025 1.88386 A139 1.91432 0.00239 0.00262 0.00000 0.00262 1.91694 A140 1.91142 0.00212 0.00191 0.00000 0.00191 1.91333 A141 1.90977 -0.00141 -0.00194 0.00000 -0.00194 1.90783 A142 1.91077 0.00152 0.00126 0.00000 0.00126 1.91203 A143 1.91158 -0.00050 -0.00018 0.00000 -0.00018 1.91140 A144 1.90950 -0.00145 -0.00115 0.00000 -0.00115 1.90835 A145 1.91077 -0.00026 0.00009 0.00000 0.00009 1.91086 A146 1.91072 0.00039 0.00013 0.00000 0.00013 1.91085 A147 1.91073 -0.00016 -0.00059 0.00000 -0.00059 1.91014 A148 1.91302 0.00239 0.00221 0.00000 0.00220 1.91523 A149 1.90870 -0.00024 0.00010 0.00000 0.00010 1.90879 A150 1.91004 -0.00139 -0.00112 0.00000 -0.00112 1.90892 A151 1.91059 -0.00100 -0.00073 0.00000 -0.00073 1.90986 A152 1.88924 0.00054 0.00074 0.00000 0.00074 1.88998 A153 1.98999 -0.00104 -0.00193 0.00000 -0.00193 1.98806 A154 1.90477 0.00013 0.00040 0.00000 0.00040 1.90517 A155 1.88898 -0.00117 -0.00122 0.00000 -0.00122 1.88776 A156 1.88723 -0.00028 -0.00046 0.00000 -0.00046 1.88677 A157 1.90111 0.00182 0.00248 0.00000 0.00248 1.90358 A158 1.91207 0.00315 0.00289 0.00000 0.00289 1.91497 A159 1.90900 -0.00151 -0.00203 0.00000 -0.00202 1.90698 A160 1.91153 0.00217 0.00191 0.00000 0.00191 1.91344 A161 1.91027 -0.00075 -0.00039 0.00000 -0.00038 1.90989 A162 1.91043 -0.00200 -0.00166 0.00000 -0.00167 1.90877 A163 1.91049 -0.00107 -0.00073 0.00000 -0.00073 1.90976 A164 1.91071 -0.00064 -0.00094 0.00000 -0.00094 1.90977 A165 1.90985 0.00029 -0.00012 0.00000 -0.00012 1.90973 A166 1.91255 0.00283 0.00274 0.00000 0.00274 1.91529 A167 1.91113 -0.00020 0.00011 0.00000 0.00011 1.91124 A168 1.91004 -0.00093 -0.00068 0.00000 -0.00068 1.90936 A169 1.90952 -0.00135 -0.00110 0.00000 -0.00110 1.90842 A170 2.19798 -0.00496 -0.00632 0.00000 -0.00632 2.19166 A171 2.00660 0.00375 0.00516 0.00000 0.00516 2.01177 A172 2.07083 0.00145 0.00151 0.00000 0.00150 2.07233 A173 2.08121 0.00216 0.00230 0.00000 0.00230 2.08350 A174 2.16315 -0.00361 -0.00499 0.00000 -0.00499 2.15816 A175 2.03483 0.00137 0.00256 0.00000 0.00256 2.03739 A176 2.08156 -0.00060 -0.00060 0.00000 -0.00061 2.08095 A177 2.11832 -0.00123 -0.00159 0.00000 -0.00158 2.11674 A178 2.08330 0.00182 0.00219 0.00000 0.00219 2.08549 A179 2.09706 0.00117 0.00095 0.00000 0.00095 2.09800 A180 2.09029 -0.00205 -0.00160 0.00000 -0.00159 2.08870 A181 2.09584 0.00087 0.00065 0.00000 0.00064 2.09648 A182 2.07739 0.00125 0.00135 0.00000 0.00134 2.07873 A183 2.12829 -0.00206 -0.00201 0.00000 -0.00200 2.12629 A184 2.07751 0.00081 0.00066 0.00000 0.00066 2.07816 A185 2.07732 0.00173 0.00139 0.00000 0.00139 2.07871 A186 2.15619 -0.00161 -0.00129 0.00000 -0.00129 2.15490 A187 2.04825 -0.00011 -0.00009 0.00000 -0.00008 2.04817 A188 1.88780 0.00122 0.00134 0.00000 0.00134 1.88914 A189 1.90667 -0.00049 -0.00061 0.00000 -0.00061 1.90606 A190 1.98325 -0.00160 -0.00187 0.00000 -0.00187 1.98138 A191 1.88677 -0.00173 -0.00219 0.00000 -0.00219 1.88459 A192 1.88725 0.00023 0.00053 0.00000 0.00053 1.88778 A193 1.90966 0.00232 0.00272 0.00000 0.00272 1.91238 A194 1.91081 0.00229 0.00220 0.00000 0.00220 1.91301 A195 1.90928 -0.00014 -0.00060 0.00000 -0.00060 1.90868 A196 1.90909 -0.00009 -0.00034 0.00000 -0.00034 1.90875 A197 1.91108 -0.00131 -0.00111 0.00000 -0.00111 1.90997 A198 1.91156 -0.00081 -0.00054 0.00000 -0.00054 1.91102 A199 1.91197 0.00006 0.00039 0.00000 0.00039 1.91236 A200 1.91157 0.00289 0.00267 0.00000 0.00267 1.91424 A201 1.90845 -0.00132 -0.00186 0.00000 -0.00186 1.90660 A202 1.91284 0.00258 0.00263 0.00000 0.00263 1.91547 A203 1.91008 -0.00136 -0.00109 0.00000 -0.00109 1.90899 A204 1.91029 -0.00199 -0.00177 0.00000 -0.00177 1.90852 A205 1.91057 -0.00080 -0.00059 0.00000 -0.00059 1.90998 A206 1.88225 0.00151 0.00178 0.00000 0.00178 1.88403 A207 1.98234 -0.00209 -0.00277 0.00000 -0.00277 1.97957 A208 1.91069 -0.00076 -0.00071 0.00000 -0.00071 1.90998 A209 1.88134 -0.00044 -0.00038 0.00000 -0.00037 1.88096 A210 1.88066 -0.00099 -0.00114 0.00000 -0.00114 1.87952 A211 1.92326 0.00278 0.00324 0.00000 0.00324 1.92650 A212 1.91265 0.00250 0.00236 0.00000 0.00235 1.91500 A213 1.90974 -0.00146 -0.00194 0.00000 -0.00194 1.90780 A214 1.91242 0.00343 0.00329 0.00000 0.00329 1.91571 A215 1.90815 -0.00084 -0.00062 0.00000 -0.00062 1.90753 A216 1.91062 -0.00213 -0.00186 0.00000 -0.00187 1.90875 A217 1.91022 -0.00151 -0.00125 0.00000 -0.00124 1.90898 A218 1.91111 0.00110 0.00097 0.00000 0.00097 1.91208 A219 1.91186 0.00030 -0.00004 0.00000 -0.00004 1.91182 A220 1.91152 0.00206 0.00203 0.00000 0.00203 1.91355 A221 1.91065 -0.00087 -0.00067 0.00000 -0.00067 1.90998 A222 1.90876 -0.00140 -0.00127 0.00000 -0.00127 1.90749 A223 1.90989 -0.00119 -0.00103 0.00000 -0.00103 1.90887 D1 -2.77675 -0.00263 -0.00380 0.00000 -0.00380 -2.78055 D2 1.75796 0.00453 0.00560 0.00000 0.00560 1.76356 D3 -2.74440 0.00045 0.00034 0.00000 0.00033 -2.74406 D4 1.76660 0.00587 0.00772 0.00000 0.00772 1.77432 D5 0.77440 0.00181 0.00233 0.00000 0.00234 0.77674 D6 -2.50478 0.00320 0.00427 0.00000 0.00427 -2.50051 D7 2.13884 0.00255 0.00338 0.00000 0.00338 2.14223 D8 -1.14034 0.00394 0.00532 0.00000 0.00532 -1.13502 D9 1.24628 0.00810 0.01132 0.00000 0.01131 1.25758 D10 -1.85454 0.00730 0.01007 0.00000 0.01006 -1.84448 D11 -0.63130 0.00576 0.00915 0.00000 0.00915 -0.62214 D12 2.55108 0.00496 0.00789 0.00000 0.00790 2.55898 D13 0.83343 0.00211 0.00313 0.00000 0.00313 0.83656 D14 -2.41285 0.00254 0.00405 0.00000 0.00405 -2.40880 D15 2.14113 0.00563 0.00735 0.00000 0.00735 2.14848 D16 -1.10515 0.00605 0.00826 0.00000 0.00827 -1.09688 D17 1.15989 0.00680 0.00965 0.00000 0.00963 1.16953 D18 -1.84544 0.00448 0.00643 0.00000 0.00642 -1.83902 D19 -0.66030 0.00523 0.00832 0.00000 0.00833 -0.65197 D20 2.61755 0.00291 0.00510 0.00000 0.00512 2.62267 D21 3.10450 0.00039 0.00056 0.00000 0.00056 3.10506 D22 -0.02753 0.00037 0.00053 0.00000 0.00053 -0.02700 D23 0.10353 -0.00086 -0.00128 0.00000 -0.00128 0.10226 D24 -3.02849 -0.00088 -0.00131 0.00000 -0.00131 -3.02981 D25 -3.08869 -0.00009 -0.00024 0.00000 -0.00024 -3.08893 D26 -0.02025 0.00090 0.00104 0.00000 0.00104 -0.01921 D27 -0.08019 0.00088 0.00123 0.00000 0.00123 -0.07896 D28 2.98825 0.00187 0.00251 0.00000 0.00251 2.99076 D29 3.08277 0.00078 0.00101 0.00000 0.00101 3.08378 D30 -0.06008 0.00065 0.00089 0.00000 0.00088 -0.05919 D31 -0.06773 0.00079 0.00103 0.00000 0.00103 -0.06670 D32 3.07262 0.00066 0.00090 0.00000 0.00090 3.07352 D33 0.13249 0.00084 0.00098 0.00000 0.00098 0.13347 D34 2.18998 -0.00048 -0.00040 0.00000 -0.00040 2.18958 D35 -1.92425 0.00037 0.00033 0.00000 0.00033 -1.92392 D36 -2.99971 0.00080 0.00095 0.00000 0.00095 -2.99877 D37 -0.94222 -0.00052 -0.00044 0.00000 -0.00044 -0.94265 D38 1.22673 0.00033 0.00030 0.00000 0.00030 1.22703 D39 3.13333 0.00007 0.00006 0.00000 0.00006 3.13339 D40 -0.00799 -0.00011 -0.00011 0.00000 -0.00011 -0.00810 D41 -0.00952 -0.00006 -0.00007 0.00000 -0.00007 -0.00959 D42 3.13235 -0.00024 -0.00024 0.00000 -0.00024 3.13211 D43 -3.10910 -0.00038 -0.00054 0.00000 -0.00054 -3.10964 D44 0.03243 -0.00002 -0.00008 0.00000 -0.00008 0.03235 D45 0.03277 -0.00056 -0.00070 0.00000 -0.00071 0.03206 D46 -3.10888 -0.00020 -0.00025 0.00000 -0.00025 -3.10913 D47 0.01204 -0.00047 -0.00059 0.00000 -0.00059 0.01145 D48 -3.05912 -0.00128 -0.00167 0.00000 -0.00167 -3.06078 D49 -3.12960 -0.00011 -0.00014 0.00000 -0.00014 -3.12974 D50 0.08242 -0.00092 -0.00121 0.00000 -0.00121 0.08121 D51 0.51451 0.00029 0.00033 0.00000 0.00033 0.51485 D52 2.61043 -0.00183 -0.00214 0.00000 -0.00214 2.60828 D53 -1.52157 0.00014 0.00008 0.00000 0.00008 -1.52149 D54 -2.70000 0.00124 0.00157 0.00000 0.00157 -2.69843 D55 -0.60409 -0.00088 -0.00091 0.00000 -0.00091 -0.60500 D56 1.54710 0.00109 0.00131 0.00000 0.00131 1.54841 D57 -0.99508 -0.00106 -0.00126 0.00000 -0.00126 -0.99635 D58 -3.09170 -0.00074 -0.00088 0.00000 -0.00088 -3.09258 D59 1.09868 -0.00061 -0.00072 0.00000 -0.00072 1.09796 D60 1.06359 -0.00023 -0.00031 0.00000 -0.00031 1.06328 D61 -1.03302 0.00009 0.00008 0.00000 0.00008 -1.03294 D62 -3.12583 0.00023 0.00024 0.00000 0.00024 -3.12559 D63 3.10397 0.00059 0.00069 0.00000 0.00069 3.10466 D64 1.00735 0.00092 0.00107 0.00000 0.00107 1.00843 D65 -1.08546 0.00105 0.00123 0.00000 0.00123 -1.08422 D66 -1.07828 0.00062 0.00081 0.00000 0.00081 -1.07748 D67 3.11066 0.00057 0.00074 0.00000 0.00074 3.11140 D68 1.01752 0.00055 0.00075 0.00000 0.00075 1.01827 D69 -3.13630 -0.00072 -0.00082 0.00000 -0.00082 -3.13711 D70 1.05265 -0.00077 -0.00089 0.00000 -0.00089 1.05176 D71 -1.04049 -0.00079 -0.00088 0.00000 -0.00088 -1.04137 D72 1.10642 -0.00020 -0.00039 0.00000 -0.00039 1.10602 D73 -0.98782 -0.00025 -0.00046 0.00000 -0.00046 -0.98829 D74 -3.08097 -0.00027 -0.00045 0.00000 -0.00045 -3.08142 D75 -0.96624 0.00017 0.00020 0.00000 0.00019 -0.96604 D76 -3.06074 0.00044 0.00051 0.00000 0.00050 -3.06024 D77 1.12775 0.00134 0.00151 0.00000 0.00151 1.12926 D78 1.13117 -0.00069 -0.00090 0.00000 -0.00090 1.13027 D79 -0.96334 -0.00042 -0.00059 0.00000 -0.00059 -0.96393 D80 -3.05803 0.00048 0.00041 0.00000 0.00042 -3.05761 D81 -3.10765 -0.00072 -0.00080 0.00000 -0.00080 -3.10845 D82 1.08103 -0.00045 -0.00049 0.00000 -0.00049 1.08054 D83 -1.01367 0.00045 0.00052 0.00000 0.00052 -1.01314 D84 -1.12380 0.00080 0.00104 0.00000 0.00104 -1.12276 D85 3.06425 0.00111 0.00140 0.00000 0.00140 3.06565 D86 0.97081 0.00097 0.00126 0.00000 0.00125 0.97207 D87 3.12228 -0.00060 -0.00065 0.00000 -0.00065 3.12163 D88 1.02716 -0.00029 -0.00030 0.00000 -0.00029 1.02686 D89 -1.06629 -0.00044 -0.00044 0.00000 -0.00044 -1.06672 D90 1.07862 -0.00038 -0.00063 0.00000 -0.00062 1.07800 D91 -1.01651 -0.00008 -0.00027 0.00000 -0.00027 -1.01677 D92 -3.10995 -0.00022 -0.00041 0.00000 -0.00041 -3.11036 D93 3.10872 -0.00012 -0.00022 0.00000 -0.00022 3.10850 D94 -0.00456 0.00125 0.00187 0.00000 0.00187 -0.00270 D95 -0.07514 0.00071 0.00111 0.00000 0.00111 -0.07403 D96 3.09476 0.00209 0.00320 0.00000 0.00320 3.09795 D97 -3.11257 0.00000 -0.00007 0.00000 -0.00006 -3.11263 D98 -0.02046 0.00069 0.00095 0.00000 0.00096 -0.01951 D99 0.06715 -0.00059 -0.00102 0.00000 -0.00102 0.06612 D100 -3.12393 0.00010 0.00000 0.00000 -0.00001 -3.12394 D101 -3.10812 -0.00006 -0.00002 0.00000 -0.00001 -3.10814 D102 0.03545 -0.00052 -0.00063 0.00000 -0.00063 0.03482 D103 0.00768 -0.00144 -0.00209 0.00000 -0.00210 0.00558 D104 -3.13194 -0.00189 -0.00270 0.00000 -0.00271 -3.13465 D105 -0.16616 -0.00049 -0.00088 0.00000 -0.00087 -0.16704 D106 1.88609 -0.00186 -0.00282 0.00000 -0.00282 1.88327 D107 -2.23923 -0.00069 -0.00150 0.00000 -0.00149 -2.24072 D108 3.00317 0.00085 0.00118 0.00000 0.00117 3.00434 D109 -1.22776 -0.00052 -0.00076 0.00000 -0.00077 -1.22853 D110 0.93010 0.00065 0.00056 0.00000 0.00055 0.93066 D111 -3.12758 -0.00008 -0.00012 0.00000 -0.00012 -3.12770 D112 0.01356 -0.00011 -0.00025 0.00000 -0.00026 0.01331 D113 0.01599 -0.00053 -0.00073 0.00000 -0.00073 0.01527 D114 -3.12605 -0.00056 -0.00086 0.00000 -0.00087 -3.12692 D115 3.11665 0.00018 0.00026 0.00000 0.00026 3.11691 D116 -0.02235 0.00036 0.00049 0.00000 0.00049 -0.02187 D117 -0.02539 0.00015 0.00012 0.00000 0.00012 -0.02527 D118 3.11879 0.00033 0.00035 0.00000 0.00035 3.11914 D119 -0.01830 0.00003 0.00020 0.00000 0.00020 -0.01810 D120 -3.11272 -0.00051 -0.00068 0.00000 -0.00068 -3.11340 D121 3.12588 0.00020 0.00042 0.00000 0.00042 3.12631 D122 0.03146 -0.00034 -0.00045 0.00000 -0.00045 0.03100 D123 0.39950 0.00006 0.00002 0.00000 0.00002 0.39952 D124 2.47521 -0.00122 -0.00141 0.00000 -0.00141 2.47380 D125 -1.64267 0.00057 0.00053 0.00000 0.00053 -1.64214 D126 -2.79129 0.00076 0.00104 0.00000 0.00104 -2.79025 D127 -0.71557 -0.00052 -0.00039 0.00000 -0.00039 -0.71597 D128 1.44973 0.00127 0.00155 0.00000 0.00155 1.45128 D129 -0.98428 -0.00093 -0.00104 0.00000 -0.00105 -0.98532 D130 -3.07854 -0.00064 -0.00062 0.00000 -0.00063 -3.07916 D131 1.11167 -0.00045 -0.00044 0.00000 -0.00044 1.11122 D132 1.06954 -0.00040 -0.00074 0.00000 -0.00074 1.06880 D133 -1.02473 -0.00011 -0.00032 0.00000 -0.00032 -1.02504 D134 -3.11771 0.00008 -0.00014 0.00000 -0.00013 -3.11784 D135 3.10266 0.00059 0.00071 0.00000 0.00071 3.10337 D136 1.00840 0.00088 0.00113 0.00000 0.00113 1.00953 D137 -1.08458 0.00107 0.00131 0.00000 0.00131 -1.08327 D138 -1.09716 0.00040 0.00048 0.00000 0.00048 -1.09668 D139 3.09290 0.00096 0.00114 0.00000 0.00114 3.09404 D140 0.99681 0.00130 0.00153 0.00000 0.00153 0.99834 D141 3.11237 -0.00096 -0.00118 0.00000 -0.00119 3.11118 D142 1.01924 -0.00040 -0.00053 0.00000 -0.00052 1.01871 D143 -1.07685 -0.00006 -0.00014 0.00000 -0.00013 -1.07698 D144 1.08022 -0.00125 -0.00143 0.00000 -0.00143 1.07879 D145 -1.01291 -0.00068 -0.00077 0.00000 -0.00077 -1.01368 D146 -3.10899 -0.00034 -0.00038 0.00000 -0.00038 -3.10937 D147 -0.98052 -0.00050 -0.00058 0.00000 -0.00059 -0.98110 D148 -3.07659 0.00025 0.00029 0.00000 0.00029 -3.07631 D149 1.11266 0.00074 0.00082 0.00000 0.00083 1.11349 D150 1.09638 -0.00054 -0.00067 0.00000 -0.00067 1.09572 D151 -0.99969 0.00020 0.00021 0.00000 0.00021 -0.99949 D152 -3.09362 0.00070 0.00074 0.00000 0.00074 -3.09288 D153 -3.13619 -0.00033 -0.00038 0.00000 -0.00039 -3.13658 D154 1.05091 0.00041 0.00049 0.00000 0.00049 1.05140 D155 -1.04302 0.00091 0.00102 0.00000 0.00103 -1.04199 D156 -1.00274 -0.00016 0.00002 0.00000 0.00002 -1.00272 D157 -3.09695 -0.00016 0.00001 0.00000 0.00001 -3.09693 D158 1.09267 -0.00008 0.00013 0.00000 0.00014 1.09280 D159 -3.04556 -0.00045 -0.00054 0.00000 -0.00054 -3.04610 D160 1.14341 -0.00045 -0.00054 0.00000 -0.00054 1.14288 D161 -0.95015 -0.00037 -0.00042 0.00000 -0.00042 -0.95057 D162 1.18764 -0.00013 -0.00042 0.00000 -0.00043 1.18721 D163 -0.90657 -0.00013 -0.00043 0.00000 -0.00043 -0.90700 D164 -3.00014 -0.00005 -0.00031 0.00000 -0.00031 -3.00045 D165 3.13842 -0.00047 -0.00047 0.00000 -0.00047 3.13795 D166 -0.01813 0.00038 0.00059 0.00000 0.00059 -0.01754 D167 0.10333 -0.00086 -0.00137 0.00000 -0.00137 0.10196 D168 -3.05322 -0.00001 -0.00031 0.00000 -0.00031 -3.05353 D169 -3.13535 0.00041 0.00036 0.00000 0.00036 -3.13499 D170 -0.05826 0.00130 0.00171 0.00000 0.00171 -0.05655 D171 -0.09702 0.00071 0.00112 0.00000 0.00112 -0.09590 D172 2.98006 0.00160 0.00247 0.00000 0.00247 2.98254 D173 3.10854 0.00053 0.00073 0.00000 0.00073 3.10927 D174 -0.03422 0.00033 0.00056 0.00000 0.00056 -0.03367 D175 -0.01924 -0.00024 -0.00022 0.00000 -0.00022 -0.01947 D176 3.12118 -0.00044 -0.00039 0.00000 -0.00040 3.12079 D177 0.11730 0.00028 0.00023 0.00000 0.00024 0.11754 D178 2.18775 -0.00159 -0.00183 0.00000 -0.00183 2.18592 D179 -1.94657 -0.00019 -0.00034 0.00000 -0.00034 -1.94690 D180 -3.03901 0.00113 0.00128 0.00000 0.00128 -3.03773 D181 -0.96856 -0.00074 -0.00078 0.00000 -0.00078 -0.96934 D182 1.18031 0.00066 0.00071 0.00000 0.00071 1.18101 D183 3.10050 0.00052 0.00057 0.00000 0.00057 3.10106 D184 -0.04110 0.00043 0.00056 0.00000 0.00056 -0.04055 D185 -0.04226 0.00032 0.00039 0.00000 0.00039 -0.04187 D186 3.09933 0.00023 0.00038 0.00000 0.00038 3.09971 D187 -3.09545 -0.00071 -0.00100 0.00000 -0.00099 -3.09644 D188 0.04756 -0.00053 -0.00076 0.00000 -0.00076 0.04680 D189 0.04614 -0.00080 -0.00101 0.00000 -0.00101 0.04514 D190 -3.09404 -0.00062 -0.00077 0.00000 -0.00077 -3.09481 D191 0.02146 -0.00016 -0.00020 0.00000 -0.00019 0.02126 D192 -3.05687 -0.00113 -0.00163 0.00000 -0.00162 -3.05849 D193 -3.11872 0.00002 0.00004 0.00000 0.00004 -3.11868 D194 0.08613 -0.00095 -0.00139 0.00000 -0.00139 0.08475 D195 0.65467 -0.00014 -0.00039 0.00000 -0.00039 0.65428 D196 2.75778 -0.00190 -0.00266 0.00000 -0.00266 2.75512 D197 -1.39547 -0.00018 -0.00048 0.00000 -0.00048 -1.39595 D198 -2.55230 0.00098 0.00119 0.00000 0.00119 -2.55110 D199 -0.44919 -0.00078 -0.00107 0.00000 -0.00108 -0.45026 D200 1.68075 0.00095 0.00110 0.00000 0.00110 1.68185 D201 -0.95953 -0.00055 -0.00065 0.00000 -0.00065 -0.96019 D202 -3.05504 -0.00037 -0.00042 0.00000 -0.00042 -3.05546 D203 1.13404 -0.00011 -0.00012 0.00000 -0.00012 1.13392 D204 1.11200 -0.00017 -0.00023 0.00000 -0.00023 1.11177 D205 -0.98350 0.00001 0.00001 0.00000 0.00001 -0.98349 D206 -3.07761 0.00027 0.00031 0.00000 0.00031 -3.07730 D207 -3.12323 -0.00015 -0.00022 0.00000 -0.00022 -3.12345 D208 1.06445 0.00003 0.00002 0.00000 0.00002 1.06447 D209 -1.02966 0.00029 0.00032 0.00000 0.00032 -1.02934 D210 -1.17452 0.00102 0.00122 0.00000 0.00122 -1.17330 D211 3.01653 0.00117 0.00138 0.00000 0.00138 3.01792 D212 0.92067 0.00103 0.00128 0.00000 0.00128 0.92196 D213 3.04456 -0.00076 -0.00085 0.00000 -0.00085 3.04372 D214 0.95243 -0.00061 -0.00069 0.00000 -0.00068 0.95174 D215 -1.14344 -0.00076 -0.00078 0.00000 -0.00078 -1.14422 D216 0.99750 0.00022 0.00022 0.00000 0.00022 0.99772 D217 -1.09463 0.00036 0.00038 0.00000 0.00038 -1.09425 D218 3.09269 0.00022 0.00029 0.00000 0.00029 3.09298 D219 -0.92370 0.00021 0.00030 0.00000 0.00029 -0.92340 D220 -3.01753 0.00013 0.00024 0.00000 0.00024 -3.01729 D221 1.17189 0.00103 0.00121 0.00000 0.00121 1.17310 D222 1.17956 -0.00060 -0.00087 0.00000 -0.00088 1.17868 D223 -0.91427 -0.00068 -0.00093 0.00000 -0.00093 -0.91520 D224 -3.00804 0.00022 0.00004 0.00000 0.00004 -3.00800 D225 -3.05564 -0.00059 -0.00074 0.00000 -0.00074 -3.05639 D226 1.13371 -0.00067 -0.00080 0.00000 -0.00080 1.13291 D227 -0.96006 0.00023 0.00017 0.00000 0.00018 -0.95988 D228 -1.15278 0.00013 0.00038 0.00000 0.00038 -1.15240 D229 3.03584 0.00059 0.00090 0.00000 0.00090 3.03674 D230 0.94211 0.00033 0.00064 0.00000 0.00064 0.94276 D231 3.07899 -0.00043 -0.00047 0.00000 -0.00046 3.07853 D232 0.98442 0.00003 0.00005 0.00000 0.00005 0.98448 D233 -1.10930 -0.00023 -0.00020 0.00000 -0.00020 -1.10950 D234 1.02990 0.00012 -0.00011 0.00000 -0.00011 1.02979 D235 -1.06467 0.00058 0.00041 0.00000 0.00041 -1.06426 D236 3.12480 0.00033 0.00015 0.00000 0.00015 3.12495 D237 -3.01690 -0.00206 -0.00278 0.00000 -0.00277 -3.01967 D238 0.22405 -0.00111 -0.00127 0.00000 -0.00126 0.22278 D239 -0.01609 0.00047 0.00078 0.00000 0.00078 -0.01532 D240 -3.05833 0.00142 0.00229 0.00000 0.00228 -3.05605 D241 3.02314 0.00152 0.00193 0.00000 0.00195 3.02509 D242 -0.17733 0.00167 0.00226 0.00000 0.00228 -0.17505 D243 0.00720 -0.00006 -0.00034 0.00000 -0.00035 0.00686 D244 3.08992 0.00009 -0.00001 0.00000 -0.00002 3.08990 D245 -3.12813 0.00025 0.00035 0.00000 0.00035 -3.12778 D246 0.01548 -0.00039 -0.00048 0.00000 -0.00047 0.01501 D247 -0.07870 -0.00092 -0.00147 0.00000 -0.00148 -0.08017 D248 3.06492 -0.00156 -0.00230 0.00000 -0.00230 3.06262 D249 -0.27752 -0.00068 -0.00121 0.00000 -0.00121 -0.27873 D250 1.77231 -0.00234 -0.00340 0.00000 -0.00340 1.76891 D251 -2.37312 -0.00081 -0.00163 0.00000 -0.00163 -2.37475 D252 2.96101 0.00019 0.00026 0.00000 0.00026 2.96127 D253 -1.27234 -0.00146 -0.00193 0.00000 -0.00193 -1.27428 D254 0.86541 0.00007 -0.00016 0.00000 -0.00016 0.86525 D255 3.13666 0.00018 0.00020 0.00000 0.00019 3.13686 D256 -0.00546 -0.00016 -0.00032 0.00000 -0.00032 -0.00578 D257 -0.00291 -0.00045 -0.00063 0.00000 -0.00063 -0.00354 D258 3.13816 -0.00080 -0.00114 0.00000 -0.00114 3.13701 D259 3.13840 0.00029 0.00042 0.00000 0.00042 3.13882 D260 -0.00392 0.00066 0.00083 0.00000 0.00083 -0.00309 D261 -0.00372 -0.00005 -0.00010 0.00000 -0.00010 -0.00382 D262 3.13714 0.00031 0.00032 0.00000 0.00032 3.13746 D263 0.00285 -0.00052 -0.00048 0.00000 -0.00047 0.00238 D264 -3.08350 -0.00060 -0.00074 0.00000 -0.00073 -3.08423 D265 -3.13948 -0.00016 -0.00006 0.00000 -0.00006 -3.13953 D266 0.05736 -0.00024 -0.00032 0.00000 -0.00032 0.05704 D267 0.31732 0.00109 0.00132 0.00000 0.00132 0.31864 D268 2.40110 0.00028 0.00036 0.00000 0.00036 2.40146 D269 -1.72430 0.00183 0.00206 0.00000 0.00207 -1.72224 D270 -2.88224 0.00130 0.00169 0.00000 0.00169 -2.88055 D271 -0.79846 0.00049 0.00073 0.00000 0.00073 -0.79773 D272 1.35933 0.00204 0.00243 0.00000 0.00243 1.36176 D273 -0.92996 -0.00069 -0.00083 0.00000 -0.00083 -0.93078 D274 -3.02418 -0.00041 -0.00045 0.00000 -0.00045 -3.02463 D275 1.16474 -0.00034 -0.00035 0.00000 -0.00035 1.16438 D276 1.12052 -0.00049 -0.00080 0.00000 -0.00079 1.11973 D277 -0.97370 -0.00020 -0.00042 0.00000 -0.00042 -0.97412 D278 -3.06797 -0.00014 -0.00032 0.00000 -0.00032 -3.06829 D279 -3.11119 0.00008 0.00010 0.00000 0.00010 -3.11109 D280 1.07777 0.00037 0.00048 0.00000 0.00048 1.07825 D281 -1.01650 0.00043 0.00057 0.00000 0.00057 -1.01593 D282 -1.16883 -0.00019 -0.00016 0.00000 -0.00016 -1.16900 D283 3.02140 0.00053 0.00067 0.00000 0.00067 3.02208 D284 0.92708 0.00075 0.00093 0.00000 0.00094 0.92801 D285 3.01844 -0.00087 -0.00104 0.00000 -0.00104 3.01740 D286 0.92550 -0.00015 -0.00021 0.00000 -0.00020 0.92529 D287 -1.16883 0.00006 0.00005 0.00000 0.00006 -1.16878 D288 0.96727 -0.00021 -0.00023 0.00000 -0.00024 0.96704 D289 -1.12567 0.00051 0.00060 0.00000 0.00060 -1.12507 D290 3.06318 0.00072 0.00086 0.00000 0.00086 3.06405 D291 -0.92342 -0.00071 -0.00084 0.00000 -0.00085 -0.92426 D292 -3.01545 -0.00031 -0.00034 0.00000 -0.00034 -3.01579 D293 1.17330 0.00033 0.00036 0.00000 0.00036 1.17366 D294 1.16088 -0.00040 -0.00057 0.00000 -0.00057 1.16031 D295 -0.93115 0.00000 -0.00006 0.00000 -0.00006 -0.93121 D296 -3.02558 0.00064 0.00064 0.00000 0.00064 -3.02494 D297 -3.07434 -0.00032 -0.00037 0.00000 -0.00037 -3.07471 D298 1.11682 0.00008 0.00013 0.00000 0.00014 1.11695 D299 -0.97762 0.00072 0.00083 0.00000 0.00084 -0.97678 D300 -1.03610 0.00044 0.00062 0.00000 0.00062 -1.03548 D301 -3.13156 0.00064 0.00087 0.00000 0.00087 -3.13069 D302 1.05684 0.00065 0.00090 0.00000 0.00090 1.05774 D303 -3.07873 -0.00040 -0.00047 0.00000 -0.00047 -3.07920 D304 1.10900 -0.00019 -0.00023 0.00000 -0.00023 1.10877 D305 -0.98579 -0.00019 -0.00019 0.00000 -0.00019 -0.98598 D306 1.15607 -0.00082 -0.00115 0.00000 -0.00115 1.15493 D307 -0.93939 -0.00062 -0.00090 0.00000 -0.00090 -0.94029 D308 -3.03417 -0.00061 -0.00087 0.00000 -0.00087 -3.03504 Item Value Threshold Converged? Maximum Force 0.105752 0.000450 NO RMS Force 0.027145 0.000300 NO Maximum Displacement 0.233830 0.001800 NO RMS Displacement 0.051365 0.001200 NO Predicted change in Energy=-3.056810D-01 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 11:47:43 2017, MaxMem= 2147483648 cpu: 5.2 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.27D-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 0.045253 -0.041002 -1.022750 2 33 0 -1.846753 -0.145433 0.847230 3 33 0 1.889123 0.148749 0.897462 4 6 0 -3.513872 -0.955676 0.110263 5 6 0 -3.502896 -2.114431 -0.696346 6 6 0 -4.719596 -2.646214 -1.138027 7 1 0 -4.716678 -3.453496 -1.762945 8 6 0 -5.927257 -2.094482 -0.738561 9 1 0 -6.806653 -2.489985 -1.075630 10 6 0 -5.937857 -1.007065 0.117452 11 1 0 -6.829875 -0.623498 0.429770 12 6 0 -4.749906 -0.424848 0.561222 13 6 0 -2.232370 -2.846159 -1.117023 14 1 0 -1.433681 -2.418104 -0.601392 15 6 0 -2.278737 -4.340112 -0.737656 16 1 0 -2.431337 -4.435148 0.281965 17 1 0 -1.381615 -4.787486 -0.997175 18 1 0 -3.054235 -4.803338 -1.245476 19 6 0 -1.953874 -2.683133 -2.619554 20 1 0 -2.733341 -3.095579 -3.163839 21 1 0 -1.070490 -3.167755 -2.860970 22 1 0 -1.867538 -1.677526 -2.850643 23 6 0 -4.824485 0.703231 1.587590 24 1 0 -3.967974 1.290144 1.484036 25 6 0 -6.042779 1.624773 1.434120 26 1 0 -6.069146 2.010072 0.473136 27 1 0 -5.972846 2.401245 2.114860 28 1 0 -6.911080 1.088973 1.611928 29 6 0 -4.805655 0.092219 2.993512 30 1 0 -5.656470 -0.482033 3.132168 31 1 0 -4.781715 0.850522 3.699479 32 1 0 -3.966249 -0.504520 3.102124 33 6 0 -1.866888 1.752966 0.152031 34 6 0 -2.352231 2.148960 -1.122889 35 6 0 -2.339972 3.514321 -1.455063 36 1 0 -2.714858 3.807594 -2.358158 37 6 0 -1.833522 4.466346 -0.593611 38 1 0 -1.846796 5.453938 -0.852745 39 6 0 -1.307779 4.069455 0.625965 40 1 0 -0.914371 4.773691 1.251177 41 6 0 -1.298981 2.732237 1.020458 42 6 0 -2.929036 1.203789 -2.163526 43 1 0 -2.750080 0.228024 -1.841229 44 6 0 -4.455021 1.375561 -2.287778 45 1 0 -4.897946 1.232715 -1.363623 46 1 0 -4.826618 0.678898 -2.958226 47 1 0 -4.668471 2.330549 -2.629347 48 6 0 -2.280410 1.362427 -3.547514 49 1 0 -2.464453 2.314292 -3.911821 50 1 0 -2.682598 0.662678 -4.196772 51 1 0 -1.258087 1.216686 -3.472338 52 6 0 -0.734272 2.387611 2.396505 53 1 0 -0.484208 1.374984 2.395093 54 6 0 0.536219 3.179385 2.741247 55 1 0 1.249733 3.026377 2.006855 56 1 0 0.903242 2.856566 3.653666 57 1 0 0.314334 4.189374 2.797940 58 6 0 -1.817107 2.599839 3.465795 59 1 0 -2.153515 3.578930 3.429135 60 1 0 -1.419910 2.407177 4.402922 61 1 0 -2.609467 1.956525 3.289780 62 6 0 3.520920 0.994932 0.117225 63 6 0 3.436444 2.167315 -0.664702 64 6 0 4.617313 2.717659 -1.181964 65 1 0 4.565845 3.548699 -1.772139 66 6 0 5.848079 2.157473 -0.906651 67 1 0 6.693751 2.551532 -1.321271 68 6 0 5.934863 1.058433 -0.065947 69 1 0 6.851512 0.674445 0.164347 70 6 0 4.788131 0.465196 0.470778 71 6 0 2.137286 2.879746 -1.007457 72 1 0 1.366093 2.421185 -0.475494 73 6 0 2.171145 4.366439 -0.599006 74 1 0 2.404608 4.445575 0.406613 75 1 0 1.242523 4.790647 -0.773012 76 1 0 2.888121 4.863213 -1.157773 77 6 0 1.815699 2.757412 -2.509894 78 1 0 2.517517 3.287044 -3.057707 79 1 0 0.872284 3.145393 -2.693493 80 1 0 1.839534 1.761906 -2.792502 81 6 0 4.928417 -0.675386 1.479229 82 1 0 4.134617 -1.337955 1.336826 83 6 0 6.244662 -1.467162 1.347827 84 1 0 6.364268 -1.786310 0.370115 85 1 0 6.213213 -2.288687 1.976777 86 1 0 7.042599 -0.861924 1.611535 87 6 0 4.824951 -0.103516 2.907749 88 1 0 5.638097 0.510887 3.092506 89 1 0 4.817588 -0.882332 3.590843 90 1 0 3.951844 0.444000 3.002666 91 6 0 1.867664 -1.748707 0.208773 92 6 0 2.265259 -2.162228 -1.098253 93 6 0 2.060033 -3.493575 -1.491175 94 1 0 2.356323 -3.789919 -2.422050 95 6 0 1.465497 -4.406432 -0.645186 96 1 0 1.320392 -5.370155 -0.949536 97 6 0 1.066075 -4.008939 0.623503 98 1 0 0.624962 -4.690715 1.241224 99 6 0 1.250826 -2.706958 1.076286 100 6 0 3.027575 -1.267401 -2.074056 101 1 0 2.952008 -0.282774 -1.740890 102 6 0 4.519063 -1.660355 -2.063761 103 1 0 4.874729 -1.647445 -1.092523 104 1 0 5.056000 -0.984849 -2.636319 105 1 0 4.626225 -2.612034 -2.458490 106 6 0 2.489153 -1.329192 -3.511156 107 1 0 2.662744 -2.269577 -3.908413 108 1 0 2.973123 -0.617815 -4.087849 109 1 0 1.471642 -1.139026 -3.511912 110 6 0 0.845076 -2.401425 2.510464 111 1 0 0.799407 -1.364944 2.617689 112 6 0 -0.526689 -2.972259 2.890695 113 1 0 -1.235316 -2.666889 2.201147 114 1 0 -0.792623 -2.627361 3.830206 115 1 0 -0.483974 -4.006786 2.903900 116 6 0 1.921828 -2.920721 3.465871 117 1 0 2.033809 -3.942817 3.339501 118 1 0 1.642210 -2.722919 4.443402 119 1 0 2.822570 -2.450184 3.264203 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763185 0.0455200 0.0398916 Leave Link 202 at Wed Mar 8 11:47:44 2017, MaxMem= 2147483648 cpu: 0.0 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9681.8834421076 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= -0.3489849778 Hartrees. Nuclear repulsion after empirical dispersion term = 9681.5344571298 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 11:47:44 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136555 LenP2D= 284025. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.85D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.96D-07 NDBF= 7214 NBFD= 7214 NRank= 7143 NBFDU= 7143 S*AI*S= 14.6192398966 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= 1556 1556 1556 1556 1556 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 11:53:02 2017, MaxMem= 2147483648 cpu: 2539.2 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 11:53:03 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000259 -0.000566 -0.001737 Ang= -0.21 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6348.00565952699 Leave Link 401 at Wed Mar 8 11:53:30 2017, MaxMem= 2147483648 cpu: 214.1 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.46099242632 DIIS: error= 1.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.46099242632 IErMin= 1 ErrMin= 1.94D-03 ErrMax= 1.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-02 BMatP= 2.49D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.459 Goal= None Shift= 0.000 GapD= 0.459 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.28D-04 MaxDP=7.97D-03 OVMax= 1.50D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.28D-04 CP: 1.00D+00 E= -6346.47709501463 Delta-E= -0.016102588312 Rises=F Damp=F DIIS: error= 1.18D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.47709501463 IErMin= 2 ErrMin= 1.18D-03 ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.33D-03 BMatP= 2.49D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.18D-02 Coeff-Com: 0.245D+00 0.755D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.243D+00 0.757D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=7.30D-05 MaxDP=9.70D-03 DE=-1.61D-02 OVMax= 1.56D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 6.44D-05 CP: 1.00D+00 7.32D-01 E= -6346.47652793022 Delta-E= 0.000567084413 Rises=F Damp=F DIIS: error= 1.28D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.47709501463 IErMin= 2 ErrMin= 1.18D-03 ErrMax= 1.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.89D-03 BMatP= 5.33D-03 IDIUse=3 WtCom= 2.19D-01 WtEn= 7.81D-01 Coeff-Com: 0.508D-01 0.503D+00 0.446D+00 Coeff-En: 0.000D+00 0.521D+00 0.479D+00 Coeff: 0.111D-01 0.517D+00 0.472D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=6.25D-05 MaxDP=1.30D-02 DE= 5.67D-04 OVMax= 2.00D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 4.11D-05 CP: 1.00D+00 8.11D-01 2.90D-01 E= -6346.48078746088 Delta-E= -0.004259530659 Rises=F Damp=F DIIS: error= 8.55D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.48078746088 IErMin= 4 ErrMin= 8.55D-04 ErrMax= 8.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-03 BMatP= 5.33D-03 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.55D-03 EnCoef did 5 forward-backward iterations Coeff-Com: 0.196D-01 0.334D+00 0.352D+00 0.295D+00 Coeff-En: 0.000D+00 0.631D-01 0.254D+00 0.683D+00 Coeff: 0.195D-01 0.331D+00 0.351D+00 0.298D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.00D-05 MaxDP=4.89D-03 DE=-4.26D-03 OVMax= 1.05D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 8.88D-06 CP: 1.00D+00 8.18D-01 4.61D-01 3.59D-01 E= -6346.48263352094 Delta-E= -0.001846060055 Rises=F Damp=F DIIS: error= 1.13D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.48263352094 IErMin= 5 ErrMin= 1.13D-04 ErrMax= 1.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-05 BMatP= 1.60D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.13D-03 Coeff-Com: 0.319D-02 0.118D+00 0.133D+00 0.164D+00 0.582D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.319D-02 0.117D+00 0.133D+00 0.164D+00 0.583D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=5.15D-06 MaxDP=5.77D-04 DE=-1.85D-03 OVMax= 1.83D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.48296483694 Delta-E= -0.000331316005 Rises=F Damp=F DIIS: error= 5.00D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.48296483694 IErMin= 1 ErrMin= 5.00D-05 ErrMax= 5.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.82D-05 BMatP= 1.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=5.15D-06 MaxDP=5.77D-04 DE=-3.31D-04 OVMax= 3.88D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.73D-05 CP: 1.00D+00 E= -6346.48291025421 Delta-E= 0.000054582728 Rises=F Damp=F DIIS: error= 1.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.48296483694 IErMin= 1 ErrMin= 5.00D-05 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-05 BMatP= 1.82D-05 IDIUse=3 WtCom= 4.75D-01 WtEn= 5.25D-01 Coeff-Com: 0.676D+00 0.324D+00 Coeff-En: 0.763D+00 0.237D+00 Coeff: 0.722D+00 0.278D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=6.89D-06 MaxDP=9.78D-04 DE= 5.46D-05 OVMax= 2.84D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 6.61D-06 CP: 1.00D+00 9.28D-01 E= -6346.48298438249 Delta-E= -0.000074128273 Rises=F Damp=F DIIS: error= 2.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.48298438249 IErMin= 3 ErrMin= 2.29D-05 ErrMax= 2.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.80D-06 BMatP= 1.82D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.160D+00 0.130D+00 0.710D+00 Coeff: 0.160D+00 0.130D+00 0.710D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=2.86D-06 MaxDP=7.92D-04 DE=-7.41D-05 OVMax= 5.76D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.76D-06 CP: 1.00D+00 9.34D-01 8.96D-01 E= -6346.48298382667 Delta-E= 0.000000555812 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -6346.48298438249 IErMin= 3 ErrMin= 2.29D-05 ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-06 BMatP= 1.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.373D-02 0.427D-01 0.543D+00 0.411D+00 Coeff: 0.373D-02 0.427D-01 0.543D+00 0.411D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.35D-06 MaxDP=3.27D-04 DE= 5.56D-07 OVMax= 3.80D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.92D-07 CP: 1.00D+00 9.43D-01 9.16D-01 5.92D-01 E= -6346.48298631731 Delta-E= -0.000002490639 Rises=F Damp=F DIIS: error= 7.01D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.48298631731 IErMin= 5 ErrMin= 7.01D-06 ErrMax= 7.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-07 BMatP= 1.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.563D-02 0.230D-01 0.345D+00 0.288D+00 0.349D+00 Coeff: -0.563D-02 0.230D-01 0.345D+00 0.288D+00 0.349D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=2.91D-07 MaxDP=2.57D-05 DE=-2.49D-06 OVMax= 1.18D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.01D-07 CP: 1.00D+00 9.43D-01 9.26D-01 5.93D-01 7.14D-01 E= -6346.48298650233 Delta-E= -0.000000185015 Rises=F Damp=F DIIS: error= 2.18D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.48298650233 IErMin= 6 ErrMin= 2.18D-06 ErrMax= 2.18D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-08 BMatP= 1.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-02 0.109D-01 0.173D+00 0.148D+00 0.231D+00 0.440D+00 Coeff: -0.382D-02 0.109D-01 0.173D+00 0.148D+00 0.231D+00 0.440D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.21D-07 MaxDP=2.58D-05 DE=-1.85D-07 OVMax= 3.74D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.86D-08 CP: 1.00D+00 9.44D-01 9.31D-01 5.69D-01 6.88D-01 CP: 7.56D-01 E= -6346.48298651319 Delta-E= -0.000000010865 Rises=F Damp=F DIIS: error= 8.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.48298651319 IErMin= 7 ErrMin= 8.89D-07 ErrMax= 8.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.05D-09 BMatP= 1.10D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-02 0.348D-02 0.595D-01 0.519D-01 0.982D-01 0.317D+00 Coeff-Com: 0.472D+00 Coeff: -0.160D-02 0.348D-02 0.595D-01 0.519D-01 0.982D-01 0.317D+00 Coeff: 0.472D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=4.08D-08 MaxDP=6.01D-06 DE=-1.09D-08 OVMax= 1.40D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.92D-08 CP: 1.00D+00 9.44D-01 9.30D-01 5.68D-01 6.77D-01 CP: 7.75D-01 7.17D-01 E= -6346.48298651447 Delta-E= -0.000000001277 Rises=F Damp=F DIIS: error= 2.17D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.48298651447 IErMin= 8 ErrMin= 2.17D-07 ErrMax= 2.17D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.38D-10 BMatP= 2.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.609D-03 0.104D-02 0.191D-01 0.172D-01 0.376D-01 0.155D+00 Coeff-Com: 0.309D+00 0.461D+00 Coeff: -0.609D-03 0.104D-02 0.191D-01 0.172D-01 0.376D-01 0.155D+00 Coeff: 0.309D+00 0.461D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.37D-08 MaxDP=1.78D-06 DE=-1.28D-09 OVMax= 5.88D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.17D-08 CP: 1.00D+00 9.44D-01 9.30D-01 5.69D-01 6.78D-01 CP: 7.66D-01 7.56D-01 8.10D-01 E= -6346.48298651542 Delta-E= -0.000000000948 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.48298651542 IErMin= 9 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-11 BMatP= 2.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-03 0.306D-03 0.612D-02 0.572D-02 0.148D-01 0.722D-01 Coeff-Com: 0.167D+00 0.346D+00 0.388D+00 Coeff: -0.237D-03 0.306D-03 0.612D-02 0.572D-02 0.148D-01 0.722D-01 Coeff: 0.167D+00 0.346D+00 0.388D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=8.23D-09 MaxDP=1.27D-06 DE=-9.48D-10 OVMax= 2.59D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 4.82D-09 CP: 1.00D+00 9.44D-01 9.30D-01 5.70D-01 6.78D-01 CP: 7.73D-01 7.54D-01 8.39D-01 4.98D-01 E= -6346.48298651509 Delta-E= 0.000000000322 Rises=F Damp=F DIIS: error= 4.12D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -6346.48298651542 IErMin=10 ErrMin= 4.12D-08 ErrMax= 4.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-12 BMatP= 5.88D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.739D-04 0.458D-04 0.124D-02 0.127D-02 0.443D-02 0.255D-01 Coeff-Com: 0.678D-01 0.170D+00 0.290D+00 0.440D+00 Coeff: -0.739D-04 0.458D-04 0.124D-02 0.127D-02 0.443D-02 0.255D-01 Coeff: 0.678D-01 0.170D+00 0.290D+00 0.440D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=2.67D-09 MaxDP=4.30D-07 DE= 3.22D-10 OVMax= 8.64D-07 SCF Done: E(RB97D) = -6346.48298652 A.U. after 15 cycles NFock= 15 Conv=0.27D-08 -V/T= 2.0016 KE= 6.336469411237D+03 PE=-3.441099816227D+04 EE= 1.204651130739D+04 Leave Link 502 at Wed Mar 8 12:01:14 2017, MaxMem= 2147483648 cpu: 3692.0 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136555 LenP2D= 284025. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 12:01:18 2017, MaxMem= 2147483648 cpu: 32.8 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 12:01:18 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 12:02:28 2017, MaxMem= 2147483648 cpu: 558.8 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 5.64221980D-02-7.79553873D-02-4.68211562D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000947491 -0.002549578 -0.008271253 2 33 0.002183051 -0.000458726 0.009361534 3 33 -0.003291041 0.006893420 0.006181773 4 6 0.000104117 0.001649890 0.001293624 5 6 0.003103986 -0.000523499 -0.000752536 6 6 -0.022490877 0.040952487 0.015942528 7 1 0.025172666 -0.044035479 -0.016626059 8 6 0.024644845 0.036864304 0.000631150 9 1 -0.026811555 -0.046068276 -0.004030375 10 6 0.044657295 0.005994229 -0.011113716 11 1 -0.051117715 -0.003560834 0.014616804 12 6 0.000118216 0.002308974 -0.000409073 13 6 -0.014727919 -0.026363388 -0.006854458 14 1 0.016968427 0.030337440 0.010270841 15 6 -0.022693072 0.031367751 -0.023818361 16 1 -0.005553682 0.006472857 0.044324266 17 1 0.043677477 0.000977144 -0.008925803 18 1 -0.014942954 -0.040945049 -0.008817968 19 6 -0.008583048 0.006398008 0.041906131 20 1 -0.017542893 -0.039128522 -0.013857404 21 1 0.044291212 0.000050301 -0.008855857 22 1 -0.018873432 0.031898445 -0.025534662 23 6 -0.010631141 -0.028267774 0.007861146 24 1 0.012666008 0.030969832 -0.013603126 25 6 0.044848123 -0.003745652 0.004140225 26 1 -0.009405638 -0.001037498 -0.044152684 27 1 -0.017787499 0.037894914 0.017386889 28 1 -0.023038001 -0.033406772 0.019094024 29 6 -0.004379852 0.001044985 -0.039460474 30 1 -0.018388900 -0.036943399 0.019092392 31 1 -0.018461930 0.036510341 0.019788171 32 1 0.043787311 0.000189125 0.010104643 33 6 0.001781994 -0.000206649 0.003136124 34 6 -0.004512953 0.002334018 -0.003987138 35 6 0.020343464 0.008041995 0.041185959 36 1 -0.021118770 -0.014408508 -0.046785156 37 6 0.022206562 -0.032285952 0.024859512 38 1 -0.026417056 0.036342958 -0.029165063 39 6 0.005967230 -0.042621551 -0.010085338 40 1 -0.004805593 0.049893009 0.016167221 41 6 0.001602060 -0.001294908 -0.000640896 42 6 -0.018530885 0.013672973 -0.013484850 43 1 0.020846819 -0.020667846 0.018680874 44 6 0.037561457 0.021701221 0.002760714 45 1 -0.016725760 -0.002750175 0.039641114 46 1 0.003551405 -0.041968927 -0.015351193 47 1 -0.029320754 0.022504741 -0.025918302 48 6 -0.015429777 0.004099435 0.040535116 49 1 -0.026145578 0.022083776 -0.029134964 50 1 0.003077537 -0.042097787 -0.015249774 51 1 0.040899818 0.018784005 -0.002522078 52 6 -0.023097991 0.018831927 -0.012510813 53 1 0.026835234 -0.021821028 0.010645974 54 6 -0.018805958 -0.041280535 -0.001466206 55 1 0.032202547 0.002181068 -0.030985639 56 1 0.018551146 0.010855866 0.039705783 57 1 -0.029021044 0.033016154 -0.008780783 58 6 0.029655985 -0.000921048 -0.029847085 59 1 -0.035448527 0.025687752 -0.012068955 60 1 0.015625022 0.015423089 0.039935248 61 1 -0.014893967 -0.041562351 0.006475842 62 6 -0.001770137 -0.002620934 0.001706248 63 6 0.000665327 0.001491260 -0.001569099 64 6 0.016159817 -0.022165594 0.038644915 65 1 -0.023961212 0.022283095 -0.042655045 66 6 -0.021232332 -0.026976246 0.026563728 67 1 0.028111133 0.033299530 -0.031816049 68 6 -0.044295149 -0.014620202 -0.005384772 69 1 0.050158928 0.012931585 0.010934764 70 6 -0.000072517 0.000055689 0.000519460 71 6 0.014835411 0.017152172 -0.022807136 72 1 -0.018032154 -0.018122998 0.025186084 73 6 0.023566590 -0.038496627 0.004617951 74 1 0.002643917 0.023864224 0.038126702 75 1 -0.043115402 -0.008425543 -0.008023873 76 1 0.015473940 0.026299245 -0.032798572 77 6 0.003254563 0.020587034 0.039089493 78 1 0.015764412 0.025080506 -0.034161728 79 1 -0.042694735 -0.010698016 -0.008666811 80 1 0.023926861 -0.038104297 -0.000157203 81 6 0.011729942 0.033805177 -0.009166393 82 1 -0.009495385 -0.034831408 0.005811093 83 6 -0.047272905 -0.002544691 -0.001997812 84 1 0.017472301 -0.021361093 -0.035122305 85 1 0.016433094 -0.019131030 0.037513613 86 1 0.017026201 0.041499159 -0.000949544 87 6 0.010981861 -0.025546208 -0.033015879 88 1 0.015083383 0.042446590 -0.004830602 89 1 0.015502340 -0.016248338 0.039740441 90 1 -0.044782294 0.001598136 0.003048683 91 6 -0.000098354 -0.000861705 0.003819888 92 6 0.003209541 0.002398048 -0.003996584 93 6 -0.022736707 0.020093297 0.036387128 94 1 0.024455485 -0.019320646 -0.042655548 95 6 -0.018493268 0.041528693 -0.001355532 96 1 0.021017279 -0.049377093 0.001877608 97 6 0.002564465 0.025831068 -0.037319578 98 1 -0.002449505 -0.029157715 0.044348970 99 6 -0.001428678 0.001061458 -0.003635475 100 6 0.018003065 -0.026129877 0.003584885 101 1 -0.019346729 0.028769707 -0.000400892 102 6 -0.042336082 -0.011265533 0.003992640 103 1 0.011082172 0.021777235 0.034902963 104 1 0.006778797 0.027442253 -0.035088652 105 1 0.027684460 -0.035822147 -0.003410542 106 6 0.008060332 0.020615816 0.037837338 107 1 0.028194283 -0.034521519 -0.006984365 108 1 0.003767831 0.026220743 -0.036229915 109 1 -0.042004988 -0.017142428 0.000676752 110 6 0.014822847 -0.024220029 0.001745475 111 1 -0.021970608 0.028419294 -0.006400987 112 6 0.025020185 0.026626637 -0.022992149 113 1 -0.031698971 -0.016568295 -0.026561422 114 1 -0.020255908 0.018628374 0.035365034 115 1 0.023109477 -0.035551708 0.016521817 116 6 -0.027870404 -0.009859526 -0.025983481 117 1 0.028761511 -0.033837820 0.009246687 118 1 -0.016822297 0.015148231 0.039633811 119 1 0.024032232 0.033268285 -0.017963811 ------------------------------------------------------------------- Cartesian Forces: Max 0.051117715 RMS 0.024019046 Leave Link 716 at Wed Mar 8 12:02:28 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.053939686 RMS 0.014852935 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 = .14853D-01 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 0.970 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 1.61592. Iteration 1 RMS(Cart)= 0.08271605 RMS(Int)= 0.00069482 Iteration 2 RMS(Cart)= 0.00181772 RMS(Int)= 0.00000989 Iteration 3 RMS(Cart)= 0.00000151 RMS(Int)= 0.00000982 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000982 ITry= 1 IFail=0 DXMaxC= 3.80D-01 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.03087 0.00536 0.00896 0.00000 0.00896 5.03983 R2 5.04351 0.00540 0.00913 0.00000 0.00913 5.05264 R3 3.76947 0.00259 0.00156 0.00000 0.00156 3.77103 R4 3.82062 0.00538 0.00483 0.00000 0.00483 3.82546 R5 3.77357 0.00353 0.00337 0.00000 0.00337 3.77694 R6 3.81476 0.00655 0.00765 0.00000 0.00765 3.82241 R7 2.66810 0.00461 0.00737 0.00000 0.00736 2.67546 R8 2.68110 0.00360 0.00541 0.00000 0.00540 2.68650 R9 2.64442 0.00507 0.01365 0.00000 0.01365 2.65807 R10 2.88245 0.00197 0.00411 0.00000 0.00411 2.88656 R11 1.92922 0.05337 0.14379 0.00000 0.14379 2.07301 R12 2.62014 0.00537 0.01718 0.00000 0.01719 2.63732 R13 1.93028 0.05345 0.14365 0.00000 0.14365 2.07393 R14 2.61531 0.00936 0.02624 0.00000 0.02625 2.64156 R15 1.92749 0.05328 0.14448 0.00000 0.14448 2.07197 R16 2.63692 0.00645 0.01670 0.00000 0.01670 2.65362 R17 2.88550 0.00297 0.00527 0.00000 0.00527 2.89077 R18 1.97022 0.03609 0.08845 0.00000 0.08845 2.05867 R19 2.91408 0.00321 0.01019 0.00000 0.01019 2.92427 R20 2.90412 0.00618 0.01665 0.00000 0.01665 2.92077 R21 1.95652 0.04510 0.11370 0.00000 0.11370 2.07023 R22 1.95687 0.04459 0.11204 0.00000 0.11204 2.06890 R23 1.95827 0.04442 0.11159 0.00000 0.11159 2.06985 R24 1.95833 0.04504 0.11289 0.00000 0.11289 2.07122 R25 1.95795 0.04516 0.11311 0.00000 0.11311 2.07106 R26 1.95667 0.04495 0.11288 0.00000 0.11288 2.06954 R27 1.97185 0.03606 0.08841 0.00000 0.08841 2.06026 R28 2.90123 0.00595 0.01633 0.00000 0.01633 2.91756 R29 2.89708 0.00978 0.02581 0.00000 0.02581 2.92289 R30 1.95716 0.04510 0.11364 0.00000 0.11364 2.07080 R31 1.95585 0.04532 0.11407 0.00000 0.11407 2.06992 R32 1.95716 0.04472 0.11262 0.00000 0.11262 2.06979 R33 1.95737 0.04546 0.11402 0.00000 0.11402 2.07140 R34 1.95839 0.04543 0.11373 0.00000 0.11373 2.07212 R35 1.95703 0.04489 0.11324 0.00000 0.11324 2.07026 R36 2.68434 0.00830 0.00950 0.00000 0.00949 2.69383 R37 2.69619 0.00263 0.00492 0.00000 0.00491 2.70110 R38 2.65552 0.00251 0.00821 0.00000 0.00822 2.66374 R39 2.87150 0.00428 0.00889 0.00000 0.00889 2.88039 R40 1.92912 0.05331 0.14376 0.00000 0.14376 2.07288 R41 2.60819 0.00798 0.02332 0.00000 0.02333 2.63152 R42 1.92962 0.05356 0.14399 0.00000 0.14399 2.07361 R43 2.61936 0.00899 0.02716 0.00000 0.02717 2.64653 R44 1.92864 0.05266 0.14279 0.00000 0.14279 2.07143 R45 2.63470 0.00477 0.01300 0.00000 0.01300 2.64770 R46 2.88526 0.00164 0.00267 0.00000 0.00267 2.88793 R47 1.97114 0.03474 0.08752 0.00000 0.08752 2.05866 R48 2.91139 0.00464 0.01391 0.00000 0.01391 2.92530 R49 2.90385 0.00683 0.01852 0.00000 0.01852 2.92238 R50 1.95534 0.04305 0.11171 0.00000 0.11171 2.06705 R51 1.95742 0.04482 0.11267 0.00000 0.11267 2.07009 R52 1.95861 0.04514 0.11273 0.00000 0.11273 2.07134 R53 1.95716 0.04485 0.11284 0.00000 0.11284 2.06999 R54 1.95743 0.04488 0.11259 0.00000 0.11259 2.07002 R55 1.95661 0.04503 0.11243 0.00000 0.11243 2.06904 R56 1.97107 0.03614 0.08801 0.00000 0.08801 2.05909 R57 2.90299 0.00563 0.01545 0.00000 0.01545 2.91844 R58 2.90364 0.00679 0.01880 0.00000 0.01880 2.92244 R59 1.95643 0.04469 0.11324 0.00000 0.11324 2.06967 R60 1.95605 0.04514 0.11354 0.00000 0.11354 2.06959 R61 1.95705 0.04466 0.11269 0.00000 0.11269 2.06974 R62 1.95761 0.04540 0.11379 0.00000 0.11379 2.07140 R63 1.95757 0.04555 0.11427 0.00000 0.11427 2.07183 R64 1.95718 0.04460 0.11244 0.00000 0.11244 2.06962 R65 2.66781 0.00519 0.00892 0.00000 0.00891 2.67672 R66 2.68011 0.00597 0.00967 0.00000 0.00965 2.68977 R67 2.64891 0.00402 0.01214 0.00000 0.01214 2.66105 R68 2.87391 0.00417 0.00904 0.00000 0.00904 2.88294 R69 1.92862 0.05375 0.14487 0.00000 0.14487 2.07348 R70 2.60782 0.00995 0.02778 0.00000 0.02779 2.63561 R71 1.92933 0.05394 0.14519 0.00000 0.14519 2.07452 R72 2.61998 0.00812 0.02332 0.00000 0.02333 2.64332 R73 1.92782 0.05294 0.14382 0.00000 0.14382 2.07165 R74 2.64224 0.00362 0.00942 0.00000 0.00942 2.65166 R75 2.88923 0.00216 0.00124 0.00000 0.00124 2.89047 R76 1.97112 0.03573 0.08633 0.00000 0.08633 2.05746 R77 2.91425 0.00340 0.01066 0.00000 0.01066 2.92491 R78 2.91269 0.00491 0.01426 0.00000 0.01426 2.92696 R79 1.95661 0.04501 0.11361 0.00000 0.11361 2.07021 R80 1.95709 0.04465 0.11260 0.00000 0.11260 2.06969 R81 1.95754 0.04477 0.11245 0.00000 0.11245 2.06999 R82 1.95763 0.04520 0.11335 0.00000 0.11335 2.07099 R83 1.95864 0.04485 0.11221 0.00000 0.11221 2.07086 R84 1.95609 0.04494 0.11296 0.00000 0.11296 2.06905 R85 1.97238 0.03653 0.08903 0.00000 0.08903 2.06141 R86 2.91329 0.00365 0.01008 0.00000 0.01008 2.92337 R87 2.91435 0.00607 0.01678 0.00000 0.01678 2.93113 R88 1.95665 0.04454 0.11407 0.00000 0.11407 2.07072 R89 1.95609 0.04520 0.11373 0.00000 0.11373 2.06982 R90 1.95708 0.04479 0.11272 0.00000 0.11272 2.06980 R91 1.95733 0.04530 0.11357 0.00000 0.11357 2.07091 R92 1.95769 0.04563 0.11441 0.00000 0.11441 2.07210 R93 1.95575 0.04486 0.11283 0.00000 0.11283 2.06858 R94 2.69735 0.00694 0.00689 0.00000 0.00688 2.70423 R95 2.70654 0.00215 0.00512 0.00000 0.00511 2.71166 R96 2.65168 0.00440 0.01216 0.00000 0.01216 2.66383 R97 2.88704 0.00085 0.00231 0.00000 0.00231 2.88934 R98 1.92913 0.05282 0.14276 0.00000 0.14276 2.07189 R99 2.60651 0.00784 0.02215 0.00000 0.02216 2.62867 R100 1.92941 0.05370 0.14435 0.00000 0.14435 2.07377 R101 2.62333 0.00688 0.02212 0.00000 0.02214 2.64546 R102 1.92806 0.05313 0.14417 0.00000 0.14417 2.07223 R103 2.62821 0.00687 0.01784 0.00000 0.01784 2.64606 R104 2.87515 0.00411 0.00792 0.00000 0.00792 2.88307 R105 1.96949 0.03465 0.08652 0.00000 0.08652 2.05601 R106 2.91475 0.00370 0.01377 0.00000 0.01377 2.92851 R107 2.90242 0.00681 0.01790 0.00000 0.01790 2.92032 R108 1.95472 0.04257 0.11225 0.00000 0.11225 2.06697 R109 1.95697 0.04504 0.11346 0.00000 0.11346 2.07043 R110 1.95748 0.04540 0.11345 0.00000 0.11345 2.07093 R111 1.95682 0.04503 0.11343 0.00000 0.11343 2.07025 R112 1.95736 0.04487 0.11251 0.00000 0.11251 2.06987 R113 1.95611 0.04532 0.11330 0.00000 0.11330 2.06941 R114 1.97101 0.03644 0.08802 0.00000 0.08802 2.05903 R115 2.89823 0.00792 0.02042 0.00000 0.02042 2.91865 R116 2.89188 0.01037 0.02707 0.00000 0.02707 2.91895 R117 1.95555 0.04449 0.11244 0.00000 0.11244 2.06799 R118 1.95690 0.04481 0.11253 0.00000 0.11253 2.06943 R119 1.95680 0.04539 0.11437 0.00000 0.11437 2.07117 R120 1.95766 0.04534 0.11369 0.00000 0.11369 2.07135 R121 1.95738 0.04563 0.11448 0.00000 0.11448 2.07186 R122 1.95786 0.04476 0.11265 0.00000 0.11265 2.07051 A1 1.55921 -0.01520 -0.03129 0.00000 -0.03129 1.52792 A2 1.92878 0.00329 -0.00116 0.00000 -0.00110 1.92769 A3 1.29607 -0.00062 0.00666 0.00000 0.00668 1.30275 A4 1.81939 -0.00008 -0.01618 0.00000 -0.01619 1.80320 A5 1.88975 0.00351 -0.00393 0.00000 -0.00383 1.88591 A6 1.24546 0.00010 0.01073 0.00000 0.01074 1.25620 A7 1.84802 0.00121 -0.01462 0.00000 -0.01464 1.83339 A8 2.13879 -0.00056 -0.00431 0.00000 -0.00430 2.13449 A9 2.04734 0.00003 0.00094 0.00000 0.00095 2.04829 A10 2.08912 0.00060 0.00370 0.00000 0.00368 2.09280 A11 2.07766 0.00043 0.00222 0.00000 0.00220 2.07986 A12 2.16246 0.00035 -0.00340 0.00000 -0.00339 2.15907 A13 2.04302 -0.00078 0.00118 0.00000 0.00119 2.04422 A14 2.08428 -0.00079 -0.00101 0.00000 -0.00102 2.08327 A15 2.11198 0.00072 -0.00074 0.00000 -0.00073 2.11125 A16 2.08692 0.00007 0.00175 0.00000 0.00175 2.08866 A17 2.09523 0.00083 0.00155 0.00000 0.00153 2.09676 A18 2.09155 -0.00159 -0.00355 0.00000 -0.00352 2.08803 A19 2.09641 0.00076 0.00200 0.00000 0.00199 2.09840 A20 2.08468 -0.00054 0.00103 0.00000 0.00102 2.08570 A21 2.11533 -0.00026 -0.00235 0.00000 -0.00233 2.11300 A22 2.08317 0.00079 0.00132 0.00000 0.00131 2.08448 A23 2.07657 0.00014 0.00090 0.00000 0.00089 2.07746 A24 2.13248 -0.00103 -0.00341 0.00000 -0.00341 2.12907 A25 2.07195 0.00093 0.00263 0.00000 0.00264 2.07459 A26 1.88046 0.00151 0.00350 0.00000 0.00349 1.88395 A27 1.95180 -0.00021 -0.00167 0.00000 -0.00167 1.95014 A28 1.94949 -0.00166 -0.00382 0.00000 -0.00381 1.94567 A29 1.87457 -0.00167 -0.00283 0.00000 -0.00283 1.87173 A30 1.87670 0.00052 0.00087 0.00000 0.00088 1.87758 A31 1.92703 0.00154 0.00406 0.00000 0.00405 1.93109 A32 1.91307 0.00203 0.00248 0.00000 0.00248 1.91555 A33 1.90799 -0.00057 -0.00330 0.00000 -0.00329 1.90470 A34 1.91241 0.00255 0.00287 0.00000 0.00287 1.91528 A35 1.91223 -0.00096 -0.00009 0.00000 -0.00009 1.91214 A36 1.90845 -0.00196 -0.00197 0.00000 -0.00197 1.90647 A37 1.90964 -0.00109 0.00000 0.00000 0.00001 1.90965 A38 1.91238 0.00127 0.00134 0.00000 0.00134 1.91372 A39 1.90996 0.00051 -0.00121 0.00000 -0.00121 1.90875 A40 1.91383 0.00255 0.00304 0.00000 0.00304 1.91687 A41 1.91003 -0.00088 0.00003 0.00000 0.00003 1.91005 A42 1.90925 -0.00198 -0.00228 0.00000 -0.00228 1.90697 A43 1.90834 -0.00148 -0.00093 0.00000 -0.00093 1.90741 A44 1.88467 0.00076 0.00232 0.00000 0.00231 1.88698 A45 1.99876 -0.00091 -0.00554 0.00000 -0.00555 1.99321 A46 1.89798 0.00028 0.00134 0.00000 0.00135 1.89933 A47 1.87950 -0.00130 -0.00167 0.00000 -0.00167 1.87783 A48 1.88084 -0.00021 -0.00132 0.00000 -0.00132 1.87953 A49 1.91841 0.00139 0.00495 0.00000 0.00496 1.92337 A50 1.91374 0.00290 0.00433 0.00000 0.00432 1.91807 A51 1.90811 -0.00093 -0.00392 0.00000 -0.00391 1.90420 A52 1.91516 0.00384 0.00538 0.00000 0.00537 1.92053 A53 1.91018 -0.00120 -0.00061 0.00000 -0.00060 1.90957 A54 1.90754 -0.00240 -0.00314 0.00000 -0.00317 1.90437 A55 1.90906 -0.00223 -0.00205 0.00000 -0.00204 1.90702 A56 1.91095 0.00061 0.00011 0.00000 0.00011 1.91106 A57 1.91067 0.00123 0.00056 0.00000 0.00056 1.91124 A58 1.91324 0.00237 0.00395 0.00000 0.00395 1.91718 A59 1.91076 -0.00117 -0.00081 0.00000 -0.00081 1.90995 A60 1.90952 -0.00141 -0.00175 0.00000 -0.00175 1.90777 A61 1.90865 -0.00165 -0.00207 0.00000 -0.00207 1.90658 A62 2.18191 0.00307 -0.01000 0.00000 -0.01000 2.17191 A63 2.01663 -0.00243 0.00671 0.00000 0.00672 2.02335 A64 2.08398 -0.00064 0.00336 0.00000 0.00334 2.08732 A65 2.07150 0.00108 0.00499 0.00000 0.00498 2.07648 A66 2.17846 0.00088 -0.01102 0.00000 -0.01102 2.16745 A67 2.03285 -0.00198 0.00594 0.00000 0.00595 2.03880 A68 2.07721 -0.00043 0.00047 0.00000 0.00047 2.07768 A69 2.12453 -0.00079 -0.00586 0.00000 -0.00585 2.11867 A70 2.08145 0.00121 0.00539 0.00000 0.00538 2.08683 A71 2.09898 0.00018 0.00007 0.00000 0.00006 2.09904 A72 2.08385 0.00007 0.00040 0.00000 0.00042 2.08427 A73 2.10036 -0.00025 -0.00047 0.00000 -0.00048 2.09988 A74 2.08016 0.00026 0.00281 0.00000 0.00281 2.08297 A75 2.12466 -0.00169 -0.00500 0.00000 -0.00499 2.11967 A76 2.07836 0.00143 0.00218 0.00000 0.00218 2.08054 A77 2.07552 0.00198 0.00224 0.00000 0.00223 2.07774 A78 2.14226 -0.00338 -0.00368 0.00000 -0.00367 2.13859 A79 2.06443 0.00141 0.00150 0.00000 0.00151 2.06594 A80 1.88088 0.00164 0.00348 0.00000 0.00347 1.88436 A81 1.94106 -0.00132 -0.00390 0.00000 -0.00389 1.93717 A82 1.97399 -0.00123 -0.00335 0.00000 -0.00334 1.97065 A83 1.87460 -0.00032 -0.00252 0.00000 -0.00253 1.87207 A84 1.87805 -0.00030 0.00056 0.00000 0.00057 1.87862 A85 1.91128 0.00160 0.00580 0.00000 0.00580 1.91708 A86 1.91406 0.00280 0.00326 0.00000 0.00326 1.91733 A87 1.90980 0.00031 -0.00185 0.00000 -0.00185 1.90795 A88 1.91059 0.00050 -0.00003 0.00000 -0.00003 1.91056 A89 1.90888 -0.00162 -0.00126 0.00000 -0.00126 1.90763 A90 1.91069 -0.00135 -0.00083 0.00000 -0.00083 1.90986 A91 1.90977 -0.00064 0.00070 0.00000 0.00070 1.91046 A92 1.91419 0.00335 0.00455 0.00000 0.00454 1.91873 A93 1.90805 -0.00064 -0.00336 0.00000 -0.00335 1.90470 A94 1.91437 0.00254 0.00421 0.00000 0.00420 1.91856 A95 1.90858 -0.00178 -0.00146 0.00000 -0.00145 1.90712 A96 1.90749 -0.00228 -0.00301 0.00000 -0.00304 1.90445 A97 1.91112 -0.00120 -0.00093 0.00000 -0.00092 1.91020 A98 1.88240 0.00033 0.00191 0.00000 0.00190 1.88430 A99 1.97339 0.00082 -0.00212 0.00000 -0.00212 1.97127 A100 1.91279 -0.00122 -0.00171 0.00000 -0.00170 1.91108 A101 1.87801 -0.00146 -0.00185 0.00000 -0.00185 1.87616 A102 1.87967 0.00010 -0.00081 0.00000 -0.00081 1.87886 A103 1.93422 0.00137 0.00457 0.00000 0.00457 1.93878 A104 1.91200 0.00221 0.00258 0.00000 0.00257 1.91457 A105 1.90744 -0.00069 -0.00324 0.00000 -0.00324 1.90421 A106 1.91531 0.00459 0.00658 0.00000 0.00657 1.92189 A107 1.91221 -0.00134 -0.00082 0.00000 -0.00082 1.91139 A108 1.90776 -0.00240 -0.00273 0.00000 -0.00275 1.90501 A109 1.90908 -0.00239 -0.00236 0.00000 -0.00236 1.90672 A110 1.91216 0.00115 0.00106 0.00000 0.00106 1.91321 A111 1.91097 0.00106 -0.00003 0.00000 -0.00003 1.91094 A112 1.91249 0.00140 0.00145 0.00000 0.00144 1.91394 A113 1.90955 -0.00111 -0.00051 0.00000 -0.00051 1.90904 A114 1.90986 -0.00125 -0.00110 0.00000 -0.00110 1.90876 A115 1.90876 -0.00125 -0.00087 0.00000 -0.00087 1.90789 A116 2.11697 0.00017 -0.00211 0.00000 -0.00210 2.11487 A117 2.06515 0.00055 0.00068 0.00000 0.00069 2.06584 A118 2.09638 -0.00080 0.00155 0.00000 0.00153 2.09791 A119 2.07148 0.00103 0.00217 0.00000 0.00215 2.07363 A120 2.17120 0.00007 -0.00327 0.00000 -0.00326 2.16794 A121 2.04043 -0.00109 0.00112 0.00000 0.00113 2.04156 A122 2.08358 -0.00083 -0.00124 0.00000 -0.00124 2.08234 A123 2.11570 0.00002 -0.00214 0.00000 -0.00213 2.11357 A124 2.08390 0.00081 0.00338 0.00000 0.00338 2.08728 A125 2.09560 0.00103 0.00223 0.00000 0.00222 2.09782 A126 2.09276 -0.00169 -0.00333 0.00000 -0.00330 2.08946 A127 2.09482 0.00066 0.00110 0.00000 0.00109 2.09591 A128 2.08461 -0.00057 0.00164 0.00000 0.00163 2.08625 A129 2.11503 -0.00021 -0.00290 0.00000 -0.00289 2.11214 A130 2.08354 0.00078 0.00126 0.00000 0.00126 2.08480 A131 2.06989 0.00166 0.00488 0.00000 0.00487 2.07476 A132 2.12357 0.00009 0.00001 0.00000 0.00002 2.12359 A133 2.08801 -0.00174 -0.00476 0.00000 -0.00476 2.08325 A134 1.88673 0.00165 0.00359 0.00000 0.00359 1.89032 A135 1.95321 -0.00091 -0.00288 0.00000 -0.00287 1.95034 A136 1.93986 -0.00067 -0.00136 0.00000 -0.00136 1.93850 A137 1.88071 -0.00182 -0.00319 0.00000 -0.00319 1.87752 A138 1.88386 0.00001 -0.00041 0.00000 -0.00040 1.88346 A139 1.91694 0.00173 0.00423 0.00000 0.00423 1.92117 A140 1.91333 0.00241 0.00309 0.00000 0.00309 1.91642 A141 1.90783 -0.00042 -0.00313 0.00000 -0.00313 1.90470 A142 1.91203 0.00200 0.00204 0.00000 0.00203 1.91406 A143 1.91140 -0.00113 -0.00029 0.00000 -0.00028 1.91112 A144 1.90835 -0.00188 -0.00186 0.00000 -0.00187 1.90648 A145 1.91086 -0.00098 0.00015 0.00000 0.00016 1.91102 A146 1.91085 0.00087 0.00022 0.00000 0.00022 1.91107 A147 1.91014 0.00062 -0.00095 0.00000 -0.00095 1.90919 A148 1.91523 0.00267 0.00356 0.00000 0.00356 1.91879 A149 1.90879 -0.00085 0.00015 0.00000 0.00015 1.90895 A150 1.90892 -0.00185 -0.00181 0.00000 -0.00181 1.90711 A151 1.90986 -0.00146 -0.00118 0.00000 -0.00118 1.90868 A152 1.88998 -0.00013 0.00119 0.00000 0.00119 1.89117 A153 1.98806 0.00155 -0.00311 0.00000 -0.00312 1.98494 A154 1.90517 -0.00048 0.00065 0.00000 0.00066 1.90583 A155 1.88776 -0.00124 -0.00197 0.00000 -0.00198 1.88578 A156 1.88677 0.00034 -0.00074 0.00000 -0.00074 1.88604 A157 1.90358 -0.00009 0.00400 0.00000 0.00401 1.90759 A158 1.91497 0.00423 0.00467 0.00000 0.00467 1.91964 A159 1.90698 -0.00066 -0.00327 0.00000 -0.00327 1.90371 A160 1.91344 0.00255 0.00308 0.00000 0.00307 1.91651 A161 1.90989 -0.00159 -0.00062 0.00000 -0.00061 1.90927 A162 1.90877 -0.00268 -0.00269 0.00000 -0.00271 1.90606 A163 1.90976 -0.00186 -0.00118 0.00000 -0.00118 1.90858 A164 1.90977 -0.00008 -0.00153 0.00000 -0.00153 1.90824 A165 1.90973 0.00104 -0.00019 0.00000 -0.00020 1.90953 A166 1.91529 0.00293 0.00443 0.00000 0.00443 1.91972 A167 1.91124 -0.00085 0.00017 0.00000 0.00017 1.91141 A168 1.90936 -0.00131 -0.00111 0.00000 -0.00110 1.90825 A169 1.90842 -0.00173 -0.00178 0.00000 -0.00178 1.90664 A170 2.19166 0.00119 -0.01021 0.00000 -0.01021 2.18145 A171 2.01177 -0.00061 0.00834 0.00000 0.00835 2.02012 A172 2.07233 -0.00047 0.00242 0.00000 0.00239 2.07472 A173 2.08350 0.00022 0.00371 0.00000 0.00369 2.08720 A174 2.15816 0.00179 -0.00807 0.00000 -0.00806 2.15010 A175 2.03739 -0.00200 0.00414 0.00000 0.00414 2.04153 A176 2.08095 -0.00103 -0.00098 0.00000 -0.00098 2.07997 A177 2.11674 0.00057 -0.00256 0.00000 -0.00255 2.11420 A178 2.08549 0.00046 0.00354 0.00000 0.00353 2.08902 A179 2.09800 0.00077 0.00153 0.00000 0.00152 2.09952 A180 2.08870 -0.00123 -0.00257 0.00000 -0.00254 2.08615 A181 2.09648 0.00046 0.00104 0.00000 0.00102 2.09751 A182 2.07873 0.00038 0.00217 0.00000 0.00216 2.08089 A183 2.12629 -0.00094 -0.00323 0.00000 -0.00322 2.12307 A184 2.07816 0.00057 0.00106 0.00000 0.00105 2.07922 A185 2.07871 0.00186 0.00224 0.00000 0.00223 2.08094 A186 2.15490 -0.00208 -0.00208 0.00000 -0.00208 2.15282 A187 2.04817 0.00021 -0.00014 0.00000 -0.00013 2.04804 A188 1.88914 0.00080 0.00216 0.00000 0.00216 1.89130 A189 1.90606 0.00002 -0.00099 0.00000 -0.00099 1.90507 A190 1.98138 -0.00077 -0.00301 0.00000 -0.00301 1.97837 A191 1.88459 -0.00076 -0.00353 0.00000 -0.00354 1.88105 A192 1.88778 -0.00014 0.00086 0.00000 0.00087 1.88865 A193 1.91238 0.00083 0.00440 0.00000 0.00440 1.91678 A194 1.91301 0.00220 0.00355 0.00000 0.00355 1.91656 A195 1.90868 0.00078 -0.00097 0.00000 -0.00097 1.90772 A196 1.90875 0.00044 -0.00055 0.00000 -0.00055 1.90819 A197 1.90997 -0.00157 -0.00179 0.00000 -0.00178 1.90819 A198 1.91102 -0.00124 -0.00087 0.00000 -0.00087 1.91015 A199 1.91236 -0.00060 0.00063 0.00000 0.00063 1.91300 A200 1.91424 0.00332 0.00431 0.00000 0.00430 1.91854 A201 1.90660 -0.00039 -0.00300 0.00000 -0.00299 1.90360 A202 1.91547 0.00253 0.00424 0.00000 0.00423 1.91970 A203 1.90899 -0.00202 -0.00175 0.00000 -0.00175 1.90724 A204 1.90852 -0.00223 -0.00286 0.00000 -0.00289 1.90564 A205 1.90998 -0.00123 -0.00095 0.00000 -0.00095 1.90903 A206 1.88403 0.00093 0.00288 0.00000 0.00288 1.88691 A207 1.97957 -0.00060 -0.00447 0.00000 -0.00447 1.97510 A208 1.90998 -0.00080 -0.00115 0.00000 -0.00114 1.90884 A209 1.88096 -0.00058 -0.00060 0.00000 -0.00060 1.88036 A210 1.87952 -0.00056 -0.00185 0.00000 -0.00185 1.87767 A211 1.92650 0.00159 0.00524 0.00000 0.00524 1.93173 A212 1.91500 0.00280 0.00380 0.00000 0.00379 1.91880 A213 1.90780 -0.00053 -0.00313 0.00000 -0.00312 1.90467 A214 1.91571 0.00364 0.00532 0.00000 0.00531 1.92102 A215 1.90753 -0.00136 -0.00100 0.00000 -0.00099 1.90654 A216 1.90875 -0.00245 -0.00301 0.00000 -0.00304 1.90571 A217 1.90898 -0.00213 -0.00201 0.00000 -0.00200 1.90698 A218 1.91208 0.00129 0.00157 0.00000 0.00157 1.91365 A219 1.91182 0.00093 -0.00006 0.00000 -0.00006 1.91176 A220 1.91355 0.00205 0.00328 0.00000 0.00328 1.91682 A221 1.90998 -0.00126 -0.00108 0.00000 -0.00108 1.90890 A222 1.90749 -0.00157 -0.00206 0.00000 -0.00206 1.90543 A223 1.90887 -0.00147 -0.00166 0.00000 -0.00166 1.90721 D1 -2.78055 0.00064 -0.00614 0.00000 -0.00614 -2.78669 D2 1.76356 0.00166 0.00904 0.00000 0.00904 1.77260 D3 -2.74406 0.00284 0.00054 0.00000 0.00053 -2.74354 D4 1.77432 0.00248 0.01247 0.00000 0.01248 1.78680 D5 0.77674 0.00197 0.00378 0.00000 0.00379 0.78052 D6 -2.50051 0.00259 0.00690 0.00000 0.00690 -2.49361 D7 2.14223 0.00186 0.00547 0.00000 0.00547 2.14770 D8 -1.13502 0.00249 0.00860 0.00000 0.00859 -1.12643 D9 1.25758 0.00551 0.01827 0.00000 0.01824 1.27582 D10 -1.84448 0.00544 0.01625 0.00000 0.01623 -1.82825 D11 -0.62214 0.00213 0.01479 0.00000 0.01481 -0.60733 D12 2.55898 0.00207 0.01277 0.00000 0.01280 2.57178 D13 0.83656 0.00158 0.00506 0.00000 0.00505 0.84162 D14 -2.40880 0.00070 0.00654 0.00000 0.00653 -2.40227 D15 2.14848 0.00273 0.01188 0.00000 0.01189 2.16037 D16 -1.09688 0.00185 0.01336 0.00000 0.01336 -1.08352 D17 1.16953 0.00356 0.01557 0.00000 0.01551 1.18503 D18 -1.83902 0.00270 0.01037 0.00000 0.01034 -1.82869 D19 -0.65197 0.00010 0.01346 0.00000 0.01350 -0.63847 D20 2.62267 -0.00076 0.00827 0.00000 0.00833 2.63100 D21 3.10506 0.00011 0.00091 0.00000 0.00090 3.10596 D22 -0.02700 0.00014 0.00085 0.00000 0.00084 -0.02616 D23 0.10226 -0.00048 -0.00207 0.00000 -0.00207 0.10018 D24 -3.02981 -0.00045 -0.00212 0.00000 -0.00213 -3.03193 D25 -3.08893 0.00002 -0.00039 0.00000 -0.00040 -3.08933 D26 -0.01921 0.00084 0.00167 0.00000 0.00166 -0.01755 D27 -0.07896 0.00054 0.00199 0.00000 0.00200 -0.07696 D28 2.99076 0.00135 0.00406 0.00000 0.00406 2.99482 D29 3.08378 0.00058 0.00164 0.00000 0.00164 3.08542 D30 -0.05919 0.00035 0.00143 0.00000 0.00142 -0.05777 D31 -0.06670 0.00056 0.00166 0.00000 0.00166 -0.06503 D32 3.07352 0.00033 0.00145 0.00000 0.00145 3.07496 D33 0.13347 0.00082 0.00159 0.00000 0.00159 0.13506 D34 2.18958 -0.00040 -0.00065 0.00000 -0.00065 2.18893 D35 -1.92392 0.00020 0.00054 0.00000 0.00054 -1.92337 D36 -2.99877 0.00084 0.00153 0.00000 0.00153 -2.99723 D37 -0.94265 -0.00038 -0.00071 0.00000 -0.00071 -0.94337 D38 1.22703 0.00023 0.00048 0.00000 0.00049 1.22752 D39 3.13339 0.00017 0.00010 0.00000 0.00010 3.13349 D40 -0.00810 -0.00016 -0.00017 0.00000 -0.00017 -0.00827 D41 -0.00959 -0.00007 -0.00012 0.00000 -0.00012 -0.00971 D42 3.13211 -0.00039 -0.00039 0.00000 -0.00039 3.13172 D43 -3.10964 -0.00019 -0.00087 0.00000 -0.00087 -3.11051 D44 0.03235 0.00017 -0.00013 0.00000 -0.00013 0.03222 D45 0.03206 -0.00051 -0.00114 0.00000 -0.00114 0.03092 D46 -3.10913 -0.00015 -0.00040 0.00000 -0.00040 -3.10953 D47 0.01145 -0.00039 -0.00096 0.00000 -0.00095 0.01050 D48 -3.06078 -0.00109 -0.00269 0.00000 -0.00270 -3.06349 D49 -3.12974 -0.00003 -0.00022 0.00000 -0.00022 -3.12996 D50 0.08121 -0.00074 -0.00196 0.00000 -0.00197 0.07924 D51 0.51485 0.00024 0.00054 0.00000 0.00055 0.51540 D52 2.60828 -0.00146 -0.00346 0.00000 -0.00346 2.60482 D53 -1.52149 -0.00007 0.00013 0.00000 0.00013 -1.52136 D54 -2.69843 0.00102 0.00253 0.00000 0.00254 -2.69590 D55 -0.60500 -0.00068 -0.00147 0.00000 -0.00147 -0.60647 D56 1.54841 0.00071 0.00212 0.00000 0.00212 1.55053 D57 -0.99635 -0.00079 -0.00204 0.00000 -0.00205 -0.99840 D58 -3.09258 -0.00051 -0.00142 0.00000 -0.00143 -3.09400 D59 1.09796 -0.00038 -0.00116 0.00000 -0.00116 1.09679 D60 1.06328 -0.00011 -0.00050 0.00000 -0.00050 1.06279 D61 -1.03294 0.00017 0.00013 0.00000 0.00013 -1.03282 D62 -3.12559 0.00030 0.00038 0.00000 0.00039 -3.12520 D63 3.10466 0.00038 0.00111 0.00000 0.00111 3.10577 D64 1.00843 0.00066 0.00173 0.00000 0.00173 1.01016 D65 -1.08422 0.00079 0.00199 0.00000 0.00200 -1.08223 D66 -1.07748 0.00043 0.00130 0.00000 0.00130 -1.07617 D67 3.11140 0.00042 0.00119 0.00000 0.00119 3.11259 D68 1.01827 0.00035 0.00121 0.00000 0.00121 1.01948 D69 -3.13711 -0.00078 -0.00132 0.00000 -0.00132 -3.13844 D70 1.05176 -0.00079 -0.00143 0.00000 -0.00143 1.05033 D71 -1.04137 -0.00085 -0.00142 0.00000 -0.00141 -1.04278 D72 1.10602 0.00008 -0.00064 0.00000 -0.00064 1.10538 D73 -0.98829 0.00007 -0.00075 0.00000 -0.00075 -0.98904 D74 -3.08142 0.00001 -0.00073 0.00000 -0.00073 -3.08215 D75 -0.96604 0.00008 0.00031 0.00000 0.00029 -0.96576 D76 -3.06024 0.00034 0.00081 0.00000 0.00080 -3.05944 D77 1.12926 0.00130 0.00244 0.00000 0.00245 1.13171 D78 1.13027 -0.00047 -0.00146 0.00000 -0.00147 1.12880 D79 -0.96393 -0.00020 -0.00096 0.00000 -0.00095 -0.96488 D80 -3.05761 0.00076 0.00067 0.00000 0.00069 -3.05692 D81 -3.10845 -0.00071 -0.00129 0.00000 -0.00130 -3.10975 D82 1.08054 -0.00044 -0.00079 0.00000 -0.00078 1.07976 D83 -1.01314 0.00052 0.00084 0.00000 0.00086 -1.01228 D84 -1.12276 0.00029 0.00168 0.00000 0.00167 -1.12109 D85 3.06565 0.00059 0.00226 0.00000 0.00225 3.06791 D86 0.97207 0.00039 0.00203 0.00000 0.00202 0.97409 D87 3.12163 -0.00064 -0.00105 0.00000 -0.00105 3.12058 D88 1.02686 -0.00034 -0.00048 0.00000 -0.00047 1.02639 D89 -1.06672 -0.00054 -0.00071 0.00000 -0.00071 -1.06743 D90 1.07800 0.00028 -0.00101 0.00000 -0.00101 1.07699 D91 -1.01677 0.00058 -0.00043 0.00000 -0.00043 -1.01720 D92 -3.11036 0.00039 -0.00066 0.00000 -0.00066 -3.11102 D93 3.10850 0.00034 -0.00035 0.00000 -0.00033 3.10817 D94 -0.00270 0.00091 0.00302 0.00000 0.00302 0.00032 D95 -0.07403 0.00037 0.00180 0.00000 0.00180 -0.07223 D96 3.09795 0.00095 0.00516 0.00000 0.00515 3.10310 D97 -3.11263 0.00008 -0.00010 0.00000 -0.00008 -3.11271 D98 -0.01951 0.00041 0.00154 0.00000 0.00156 -0.01795 D99 0.06612 -0.00008 -0.00165 0.00000 -0.00166 0.06447 D100 -3.12394 0.00025 -0.00001 0.00000 -0.00002 -3.12396 D101 -3.10814 -0.00013 -0.00002 0.00000 -0.00001 -3.10815 D102 0.03482 -0.00042 -0.00101 0.00000 -0.00100 0.03383 D103 0.00558 -0.00061 -0.00339 0.00000 -0.00341 0.00217 D104 -3.13465 -0.00091 -0.00438 0.00000 -0.00440 -3.13904 D105 -0.16704 0.00006 -0.00141 0.00000 -0.00140 -0.16843 D106 1.88327 -0.00008 -0.00455 0.00000 -0.00456 1.87872 D107 -2.24072 0.00009 -0.00241 0.00000 -0.00240 -2.24312 D108 3.00434 0.00058 0.00190 0.00000 0.00189 3.00624 D109 -1.22853 0.00043 -0.00125 0.00000 -0.00126 -1.22980 D110 0.93066 0.00061 0.00090 0.00000 0.00090 0.93155 D111 -3.12770 -0.00007 -0.00019 0.00000 -0.00020 -3.12789 D112 0.01331 0.00014 -0.00042 0.00000 -0.00042 0.01288 D113 0.01527 -0.00036 -0.00118 0.00000 -0.00118 0.01408 D114 -3.12692 -0.00015 -0.00140 0.00000 -0.00141 -3.12833 D115 3.11691 0.00005 0.00042 0.00000 0.00042 3.11733 D116 -0.02187 0.00016 0.00079 0.00000 0.00078 -0.02109 D117 -0.02527 0.00026 0.00020 0.00000 0.00019 -0.02508 D118 3.11914 0.00037 0.00056 0.00000 0.00056 3.11969 D119 -0.01810 -0.00024 0.00032 0.00000 0.00033 -0.01777 D120 -3.11340 -0.00043 -0.00110 0.00000 -0.00110 -3.11450 D121 3.12631 -0.00013 0.00069 0.00000 0.00069 3.12699 D122 0.03100 -0.00031 -0.00073 0.00000 -0.00073 0.03027 D123 0.39952 0.00010 0.00003 0.00000 0.00003 0.39955 D124 2.47380 -0.00101 -0.00228 0.00000 -0.00228 2.47152 D125 -1.64214 0.00045 0.00085 0.00000 0.00086 -1.64129 D126 -2.79025 0.00044 0.00168 0.00000 0.00168 -2.78856 D127 -0.71597 -0.00066 -0.00063 0.00000 -0.00064 -0.71660 D128 1.45128 0.00080 0.00250 0.00000 0.00250 1.45378 D129 -0.98532 -0.00089 -0.00169 0.00000 -0.00170 -0.98702 D130 -3.07916 -0.00080 -0.00101 0.00000 -0.00102 -3.08018 D131 1.11122 -0.00051 -0.00072 0.00000 -0.00073 1.11050 D132 1.06880 0.00016 -0.00119 0.00000 -0.00118 1.06762 D133 -1.02504 0.00024 -0.00051 0.00000 -0.00050 -1.02554 D134 -3.11784 0.00054 -0.00022 0.00000 -0.00021 -3.11805 D135 3.10337 0.00046 0.00115 0.00000 0.00115 3.10453 D136 1.00953 0.00055 0.00183 0.00000 0.00183 1.01137 D137 -1.08327 0.00084 0.00212 0.00000 0.00213 -1.08114 D138 -1.09668 0.00025 0.00077 0.00000 0.00077 -1.09592 D139 3.09404 0.00078 0.00184 0.00000 0.00184 3.09588 D140 0.99834 0.00109 0.00247 0.00000 0.00248 1.00083 D141 3.11118 -0.00085 -0.00192 0.00000 -0.00192 3.10926 D142 1.01871 -0.00031 -0.00085 0.00000 -0.00084 1.01787 D143 -1.07698 0.00000 -0.00022 0.00000 -0.00020 -1.07719 D144 1.07879 -0.00114 -0.00231 0.00000 -0.00233 1.07646 D145 -1.01368 -0.00061 -0.00124 0.00000 -0.00125 -1.01493 D146 -3.10937 -0.00030 -0.00061 0.00000 -0.00061 -3.10998 D147 -0.98110 -0.00035 -0.00095 0.00000 -0.00096 -0.98206 D148 -3.07631 0.00035 0.00047 0.00000 0.00046 -3.07584 D149 1.11349 0.00090 0.00134 0.00000 0.00134 1.11483 D150 1.09572 -0.00043 -0.00108 0.00000 -0.00109 1.09463 D151 -0.99949 0.00028 0.00033 0.00000 0.00033 -0.99915 D152 -3.09288 0.00083 0.00120 0.00000 0.00121 -3.09167 D153 -3.13658 -0.00041 -0.00063 0.00000 -0.00063 -3.13721 D154 1.05140 0.00030 0.00079 0.00000 0.00079 1.05219 D155 -1.04199 0.00085 0.00166 0.00000 0.00167 -1.04032 D156 -1.00272 -0.00069 0.00003 0.00000 0.00003 -1.00270 D157 -3.09693 -0.00068 0.00002 0.00000 0.00002 -3.09691 D158 1.09280 -0.00065 0.00022 0.00000 0.00022 1.09302 D159 -3.04610 -0.00047 -0.00086 0.00000 -0.00087 -3.04697 D160 1.14288 -0.00046 -0.00087 0.00000 -0.00087 1.14200 D161 -0.95057 -0.00044 -0.00067 0.00000 -0.00067 -0.95124 D162 1.18721 0.00047 -0.00069 0.00000 -0.00069 1.18652 D163 -0.90700 0.00047 -0.00069 0.00000 -0.00069 -0.90770 D164 -3.00045 0.00050 -0.00050 0.00000 -0.00050 -3.00094 D165 3.13795 -0.00084 -0.00076 0.00000 -0.00076 3.13719 D166 -0.01754 -0.00011 0.00095 0.00000 0.00095 -0.01660 D167 0.10196 -0.00003 -0.00221 0.00000 -0.00221 0.09975 D168 -3.05353 0.00071 -0.00050 0.00000 -0.00051 -3.05404 D169 -3.13499 0.00090 0.00058 0.00000 0.00057 -3.13441 D170 -0.05655 0.00100 0.00276 0.00000 0.00277 -0.05378 D171 -0.09590 0.00009 0.00182 0.00000 0.00182 -0.09408 D172 2.98254 0.00019 0.00400 0.00000 0.00401 2.98655 D173 3.10927 0.00022 0.00118 0.00000 0.00118 3.11044 D174 -0.03367 -0.00015 0.00090 0.00000 0.00090 -0.03277 D175 -0.01947 -0.00047 -0.00036 0.00000 -0.00037 -0.01983 D176 3.12079 -0.00084 -0.00064 0.00000 -0.00065 3.12014 D177 0.11754 0.00042 0.00038 0.00000 0.00039 0.11792 D178 2.18592 -0.00130 -0.00295 0.00000 -0.00296 2.18297 D179 -1.94690 -0.00021 -0.00054 0.00000 -0.00054 -1.94744 D180 -3.03773 0.00116 0.00207 0.00000 0.00207 -3.03566 D181 -0.96934 -0.00056 -0.00127 0.00000 -0.00127 -0.97062 D182 1.18101 0.00053 0.00114 0.00000 0.00114 1.18216 D183 3.10106 0.00067 0.00092 0.00000 0.00092 3.10198 D184 -0.04055 0.00021 0.00090 0.00000 0.00090 -0.03965 D185 -0.04187 0.00029 0.00063 0.00000 0.00063 -0.04124 D186 3.09971 -0.00017 0.00062 0.00000 0.00061 3.10032 D187 -3.09644 -0.00017 -0.00161 0.00000 -0.00160 -3.09804 D188 0.04680 -0.00012 -0.00122 0.00000 -0.00122 0.04558 D189 0.04514 -0.00064 -0.00162 0.00000 -0.00162 0.04351 D190 -3.09481 -0.00058 -0.00124 0.00000 -0.00124 -3.09605 D191 0.02126 -0.00005 -0.00031 0.00000 -0.00031 0.02096 D192 -3.05849 -0.00021 -0.00262 0.00000 -0.00262 -3.06111 D193 -3.11868 0.00001 0.00007 0.00000 0.00008 -3.11860 D194 0.08475 -0.00015 -0.00224 0.00000 -0.00224 0.08251 D195 0.65428 0.00056 -0.00063 0.00000 -0.00062 0.65366 D196 2.75512 -0.00011 -0.00429 0.00000 -0.00429 2.75083 D197 -1.39595 0.00049 -0.00078 0.00000 -0.00078 -1.39673 D198 -2.55110 0.00077 0.00193 0.00000 0.00193 -2.54918 D199 -0.45026 0.00011 -0.00174 0.00000 -0.00174 -0.45201 D200 1.68185 0.00070 0.00178 0.00000 0.00177 1.68362 D201 -0.96019 -0.00046 -0.00106 0.00000 -0.00107 -0.96125 D202 -3.05546 -0.00029 -0.00068 0.00000 -0.00068 -3.05614 D203 1.13392 -0.00006 -0.00019 0.00000 -0.00019 1.13373 D204 1.11177 -0.00013 -0.00036 0.00000 -0.00036 1.11141 D205 -0.98349 0.00004 0.00002 0.00000 0.00002 -0.98347 D206 -3.07730 0.00028 0.00050 0.00000 0.00051 -3.07679 D207 -3.12345 -0.00022 -0.00035 0.00000 -0.00036 -3.12381 D208 1.06447 -0.00005 0.00003 0.00000 0.00003 1.06449 D209 -1.02934 0.00019 0.00051 0.00000 0.00051 -1.02883 D210 -1.17330 0.00083 0.00197 0.00000 0.00197 -1.17133 D211 3.01792 0.00097 0.00223 0.00000 0.00223 3.02015 D212 0.92196 0.00074 0.00208 0.00000 0.00208 0.92403 D213 3.04372 -0.00079 -0.00137 0.00000 -0.00137 3.04235 D214 0.95174 -0.00065 -0.00111 0.00000 -0.00110 0.95064 D215 -1.14422 -0.00088 -0.00126 0.00000 -0.00126 -1.14547 D216 0.99772 0.00043 0.00036 0.00000 0.00035 0.99808 D217 -1.09425 0.00057 0.00062 0.00000 0.00062 -1.09363 D218 3.09298 0.00034 0.00046 0.00000 0.00046 3.09344 D219 -0.92340 -0.00006 0.00047 0.00000 0.00046 -0.92294 D220 -3.01729 -0.00028 0.00039 0.00000 0.00038 -3.01691 D221 1.17310 0.00085 0.00196 0.00000 0.00196 1.17506 D222 1.17868 -0.00010 -0.00141 0.00000 -0.00142 1.17727 D223 -0.91520 -0.00032 -0.00150 0.00000 -0.00149 -0.91670 D224 -3.00800 0.00081 0.00007 0.00000 0.00008 -3.00791 D225 -3.05639 -0.00044 -0.00120 0.00000 -0.00121 -3.05759 D226 1.13291 -0.00066 -0.00129 0.00000 -0.00128 1.13163 D227 -0.95988 0.00047 0.00029 0.00000 0.00029 -0.95959 D228 -1.15240 -0.00064 0.00062 0.00000 0.00061 -1.15178 D229 3.03674 -0.00018 0.00146 0.00000 0.00145 3.03819 D230 0.94276 -0.00049 0.00104 0.00000 0.00104 0.94379 D231 3.07853 -0.00041 -0.00075 0.00000 -0.00075 3.07778 D232 0.98448 0.00004 0.00009 0.00000 0.00009 0.98456 D233 -1.10950 -0.00027 -0.00033 0.00000 -0.00033 -1.10983 D234 1.02979 0.00093 -0.00018 0.00000 -0.00018 1.02962 D235 -1.06426 0.00138 0.00066 0.00000 0.00066 -1.06360 D236 3.12495 0.00107 0.00024 0.00000 0.00024 3.12519 D237 -3.01967 -0.00091 -0.00447 0.00000 -0.00443 -3.02410 D238 0.22278 -0.00094 -0.00204 0.00000 -0.00202 0.22077 D239 -0.01532 -0.00003 0.00126 0.00000 0.00126 -0.01406 D240 -3.05605 -0.00006 0.00369 0.00000 0.00368 -3.05237 D241 3.02509 0.00153 0.00315 0.00000 0.00320 3.02829 D242 -0.17505 0.00138 0.00368 0.00000 0.00372 -0.17133 D243 0.00686 0.00060 -0.00056 0.00000 -0.00057 0.00629 D244 3.08990 0.00046 -0.00003 0.00000 -0.00005 3.08986 D245 -3.12778 0.00001 0.00057 0.00000 0.00057 -3.12721 D246 0.01501 -0.00036 -0.00077 0.00000 -0.00075 0.01426 D247 -0.08017 0.00025 -0.00239 0.00000 -0.00240 -0.08257 D248 3.06262 -0.00012 -0.00372 0.00000 -0.00372 3.05889 D249 -0.27873 0.00022 -0.00195 0.00000 -0.00194 -0.28067 D250 1.76891 -0.00023 -0.00550 0.00000 -0.00549 1.76342 D251 -2.37475 0.00033 -0.00263 0.00000 -0.00262 -2.37737 D252 2.96127 0.00007 0.00042 0.00000 0.00042 2.96168 D253 -1.27428 -0.00037 -0.00313 0.00000 -0.00314 -1.27741 D254 0.86525 0.00018 -0.00026 0.00000 -0.00027 0.86498 D255 3.13686 0.00018 0.00031 0.00000 0.00031 3.13716 D256 -0.00578 0.00017 -0.00052 0.00000 -0.00053 -0.00631 D257 -0.00354 -0.00019 -0.00102 0.00000 -0.00102 -0.00456 D258 3.13701 -0.00020 -0.00185 0.00000 -0.00185 3.13516 D259 3.13882 0.00005 0.00067 0.00000 0.00068 3.13950 D260 -0.00309 0.00044 0.00134 0.00000 0.00134 -0.00176 D261 -0.00382 0.00004 -0.00015 0.00000 -0.00015 -0.00397 D262 3.13746 0.00043 0.00051 0.00000 0.00050 3.13796 D263 0.00238 -0.00082 -0.00076 0.00000 -0.00075 0.00163 D264 -3.08423 -0.00060 -0.00118 0.00000 -0.00117 -3.08540 D265 -3.13953 -0.00043 -0.00009 0.00000 -0.00009 -3.13963 D266 0.05704 -0.00022 -0.00052 0.00000 -0.00051 0.05653 D267 0.31864 0.00117 0.00213 0.00000 0.00214 0.32077 D268 2.40146 0.00070 0.00058 0.00000 0.00058 2.40204 D269 -1.72224 0.00174 0.00334 0.00000 0.00335 -1.71889 D270 -2.88055 0.00108 0.00273 0.00000 0.00272 -2.87783 D271 -0.79773 0.00062 0.00118 0.00000 0.00117 -0.79656 D272 1.36176 0.00166 0.00393 0.00000 0.00393 1.36570 D273 -0.93078 -0.00043 -0.00133 0.00000 -0.00134 -0.93212 D274 -3.02463 -0.00033 -0.00072 0.00000 -0.00072 -3.02536 D275 1.16438 -0.00033 -0.00057 0.00000 -0.00057 1.16381 D276 1.11973 0.00011 -0.00128 0.00000 -0.00128 1.11845 D277 -0.97412 0.00021 -0.00067 0.00000 -0.00067 -0.97478 D278 -3.06829 0.00020 -0.00052 0.00000 -0.00052 -3.06880 D279 -3.11109 -0.00004 0.00016 0.00000 0.00016 -3.11094 D280 1.07825 0.00006 0.00077 0.00000 0.00077 1.07902 D281 -1.01593 0.00006 0.00093 0.00000 0.00092 -1.01500 D282 -1.16900 -0.00033 -0.00027 0.00000 -0.00027 -1.16927 D283 3.02208 0.00037 0.00109 0.00000 0.00109 3.02317 D284 0.92801 0.00057 0.00151 0.00000 0.00152 0.92953 D285 3.01740 -0.00075 -0.00169 0.00000 -0.00169 3.01571 D286 0.92529 -0.00005 -0.00033 0.00000 -0.00033 0.92496 D287 -1.16878 0.00015 0.00009 0.00000 0.00010 -1.16867 D288 0.96704 -0.00022 -0.00039 0.00000 -0.00040 0.96664 D289 -1.12507 0.00047 0.00097 0.00000 0.00097 -1.12411 D290 3.06405 0.00067 0.00139 0.00000 0.00140 3.06544 D291 -0.92426 -0.00058 -0.00137 0.00000 -0.00138 -0.92565 D292 -3.01579 -0.00029 -0.00055 0.00000 -0.00056 -3.01634 D293 1.17366 0.00042 0.00059 0.00000 0.00059 1.17425 D294 1.16031 -0.00018 -0.00092 0.00000 -0.00093 1.15938 D295 -0.93121 0.00011 -0.00010 0.00000 -0.00010 -0.93131 D296 -3.02494 0.00082 0.00103 0.00000 0.00104 -3.02390 D297 -3.07471 -0.00031 -0.00060 0.00000 -0.00060 -3.07531 D298 1.11695 -0.00002 0.00022 0.00000 0.00022 1.11718 D299 -0.97678 0.00069 0.00135 0.00000 0.00137 -0.97541 D300 -1.03548 -0.00002 0.00101 0.00000 0.00100 -1.03448 D301 -3.13069 0.00016 0.00140 0.00000 0.00141 -3.12929 D302 1.05774 0.00012 0.00146 0.00000 0.00146 1.05920 D303 -3.07920 -0.00038 -0.00077 0.00000 -0.00077 -3.07997 D304 1.10877 -0.00021 -0.00037 0.00000 -0.00037 1.10840 D305 -0.98598 -0.00025 -0.00031 0.00000 -0.00031 -0.98629 D306 1.15493 -0.00024 -0.00185 0.00000 -0.00185 1.15307 D307 -0.94029 -0.00006 -0.00145 0.00000 -0.00145 -0.94174 D308 -3.03504 -0.00010 -0.00140 0.00000 -0.00140 -3.03644 Item Value Threshold Converged? Maximum Force 0.053940 0.000450 NO RMS Force 0.014853 0.000300 NO Maximum Displacement 0.379917 0.001800 NO RMS Displacement 0.083353 0.001200 NO Predicted change in Energy=-1.201012D-01 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 12:02:29 2017, MaxMem= 2147483648 cpu: 5.1 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.24D-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 0.042217 -0.043463 -1.057948 2 33 0 -1.822043 -0.152064 0.846106 3 33 0 1.859844 0.150769 0.893309 4 6 0 -3.501890 -0.958406 0.131880 5 6 0 -3.498839 -2.120212 -0.677232 6 6 0 -4.724673 -2.657763 -1.109515 7 1 0 -4.724701 -3.526124 -1.779840 8 6 0 -5.937214 -2.103737 -0.696562 9 1 0 -6.885662 -2.529390 -1.048297 10 6 0 -5.936437 -1.004590 0.167075 11 1 0 -6.890280 -0.589388 0.513442 12 6 0 -4.733393 -0.422165 0.597592 13 6 0 -2.227759 -2.848530 -1.109866 14 1 0 -1.387822 -2.401818 -0.579061 15 6 0 -2.267571 -4.347324 -0.726918 16 1 0 -2.417063 -4.449568 0.353525 17 1 0 -1.319887 -4.815723 -1.011731 18 1 0 -3.090888 -4.841906 -1.253475 19 6 0 -1.966210 -2.679705 -2.623797 20 1 0 -2.795564 -3.116300 -3.192010 21 1 0 -1.033280 -3.189285 -2.890424 22 1 0 -1.880356 -1.615950 -2.869599 23 6 0 -4.787326 0.711873 1.622837 24 1 0 -3.892311 1.322300 1.500524 25 6 0 -6.010511 1.642089 1.473969 26 1 0 -6.050416 2.045681 0.455961 27 1 0 -5.922787 2.466893 2.189375 28 1 0 -6.932040 1.085458 1.675445 29 6 0 -4.749788 0.102182 3.043834 30 1 0 -5.649782 -0.502011 3.206557 31 1 0 -4.711833 0.907610 3.786930 32 1 0 -3.863146 -0.531939 3.153183 33 6 0 -1.881392 1.746180 0.145308 34 6 0 -2.419020 2.121888 -1.120348 35 6 0 -2.438629 3.485669 -1.476231 36 1 0 -2.880896 3.779201 -2.436168 37 6 0 -1.909290 4.462160 -0.636329 38 1 0 -1.945872 5.519896 -0.926054 39 6 0 -1.330989 4.082363 0.581322 40 1 0 -0.894160 4.849584 1.231023 41 6 0 -1.294749 2.741673 0.986687 42 6 0 -3.023672 1.141907 -2.119010 43 1 0 -2.810324 0.132162 -1.770187 44 6 0 -4.563259 1.291212 -2.179756 45 1 0 -4.989507 1.153699 -1.181816 46 1 0 -4.974330 0.534207 -2.856482 47 1 0 -4.819005 2.290353 -2.550918 48 6 0 -2.426219 1.283330 -3.538366 49 1 0 -2.648546 2.277982 -3.939767 50 1 0 -2.868186 0.522910 -4.191320 51 1 0 -1.340609 1.145917 -3.501640 52 6 0 -0.678777 2.410287 2.345453 53 1 0 -0.405485 1.355497 2.342257 54 6 0 0.602386 3.220972 2.639548 55 1 0 1.332158 3.061449 1.838610 56 1 0 1.026544 2.887682 3.592660 57 1 0 0.366308 4.288596 2.703082 58 6 0 -1.735378 2.617562 3.455524 59 1 0 -2.105017 3.649008 3.423835 60 1 0 -1.280571 2.423990 4.434147 61 1 0 -2.571618 1.927249 3.301803 62 6 0 3.497481 1.006557 0.131434 63 6 0 3.413204 2.186232 -0.648070 64 6 0 4.599349 2.750203 -1.155946 65 1 0 4.541089 3.647144 -1.785262 66 6 0 5.843741 2.188779 -0.870478 67 1 0 6.755992 2.618476 -1.304409 68 6 0 5.925173 1.074957 -0.028241 69 1 0 6.907744 0.661215 0.227059 70 6 0 4.768021 0.476860 0.493527 71 6 0 2.106785 2.893352 -0.995441 72 1 0 1.299723 2.408901 -0.448308 73 6 0 2.130421 4.382028 -0.572409 74 1 0 2.369191 4.461127 0.493835 75 1 0 1.146256 4.824291 -0.760445 76 1 0 2.889048 4.918223 -1.152812 77 6 0 1.794913 2.775361 -2.508001 78 1 0 2.538168 3.342292 -3.080012 79 1 0 0.796556 3.181352 -2.706346 80 1 0 1.827114 1.724890 -2.815031 81 6 0 4.903597 -0.672072 1.494110 82 1 0 4.078188 -1.366901 1.333254 83 6 0 6.227395 -1.461237 1.360202 84 1 0 6.363853 -1.790733 0.324086 85 1 0 6.190719 -2.336084 2.018221 86 1 0 7.070105 -0.824326 1.649763 87 6 0 4.785340 -0.110150 2.934989 88 1 0 5.642000 0.541226 3.141839 89 1 0 4.775750 -0.941017 3.650460 90 1 0 3.859627 0.464983 3.037587 91 6 0 1.888233 -1.748596 0.198286 92 6 0 2.336648 -2.139488 -1.103225 93 6 0 2.175285 -3.475518 -1.522832 94 1 0 2.533609 -3.770737 -2.516080 95 6 0 1.571334 -4.420051 -0.699385 96 1 0 1.449037 -5.455498 -1.041669 97 6 0 1.122065 -4.041174 0.571197 98 1 0 0.644885 -4.789296 1.215473 99 6 0 1.266314 -2.729858 1.040553 100 6 0 3.111328 -1.208345 -2.036289 101 1 0 2.996043 -0.188316 -1.675757 102 6 0 4.618212 -1.564710 -1.973981 103 1 0 4.958142 -1.557617 -0.934376 104 1 0 5.189115 -0.825935 -2.547279 105 1 0 4.773195 -2.561724 -2.401661 106 6 0 2.620368 -1.261403 -3.500633 107 1 0 2.841933 -2.243169 -3.933336 108 1 0 3.135331 -0.486771 -4.078997 109 1 0 1.540080 -1.086347 -3.539869 110 6 0 0.810433 -2.442273 2.467818 111 1 0 0.732558 -1.362065 2.587365 112 6 0 -0.568755 -3.053051 2.799809 113 1 0 -1.304290 -2.742677 2.051329 114 1 0 -0.888343 -2.702401 3.786792 115 1 0 -0.503289 -4.147076 2.808526 116 6 0 1.882748 -2.945347 3.459269 117 1 0 2.033966 -4.022427 3.323283 118 1 0 1.552141 -2.751359 4.486458 119 1 0 2.829231 -2.423547 3.279311 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762896 0.0454713 0.0397115 Leave Link 202 at Wed Mar 8 12:02:30 2017, MaxMem= 2147483648 cpu: 0.0 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9659.1022483057 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= -0.3567268649 Hartrees. Nuclear repulsion after empirical dispersion term = 9658.7455214408 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 12:02:30 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136248 LenP2D= 283501. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.88D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.06D-06 EigRej= 9.72D-07 NDBF= 7214 NBFD= 7214 NRank= 7147 NBFDU= 7147 S*AI*S= 14.6472689643 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= 1556 1556 1556 1556 1556 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 12:07:48 2017, MaxMem= 2147483648 cpu: 2536.9 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 12:07:48 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000433 -0.000899 -0.002697 Ang= -0.33 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.77109974367 Leave Link 401 at Wed Mar 8 12:08:15 2017, MaxMem= 2147483648 cpu: 214.1 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.59990926650 DIIS: error= 2.87D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.59990926650 IErMin= 1 ErrMin= 2.87D-03 ErrMax= 2.87D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.44D-02 BMatP= 5.44D-02 IDIUse=3 WtCom= 9.71D-01 WtEn= 2.87D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.465 Goal= None Shift= 0.000 GapD= 0.465 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.97D-04 MaxDP=1.38D-02 OVMax= 2.33D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.97D-04 CP: 1.00D+00 E= -6346.63839260458 Delta-E= -0.038483338079 Rises=F Damp=F DIIS: error= 1.92D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.63839260458 IErMin= 2 ErrMin= 1.92D-03 ErrMax= 1.92D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-02 BMatP= 5.44D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.92D-02 Coeff-Com: 0.248D+00 0.752D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.243D+00 0.757D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.14D-04 MaxDP=1.48D-02 DE=-3.85D-02 OVMax= 2.38D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.00D-04 CP: 9.99D-01 7.27D-01 E= -6346.63619276694 Delta-E= 0.002199837641 Rises=F Damp=F DIIS: error= 1.68D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.63839260458 IErMin= 3 ErrMin= 1.68D-03 ErrMax= 1.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.45D-02 BMatP= 1.21D-02 IDIUse=3 WtCom= 1.96D-01 WtEn= 8.04D-01 Coeff-Com: 0.469D-01 0.512D+00 0.441D+00 Coeff-En: 0.000D+00 0.533D+00 0.467D+00 Coeff: 0.920D-02 0.529D+00 0.462D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=9.13D-05 MaxDP=1.93D-02 DE= 2.20D-03 OVMax= 2.80D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 5.89D-05 CP: 1.00D+00 8.09D-01 3.26D-01 E= -6346.64759163484 Delta-E= -0.011398867900 Rises=F Damp=F DIIS: error= 1.21D-03 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64759163484 IErMin= 4 ErrMin= 1.21D-03 ErrMax= 1.21D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.22D-03 BMatP= 1.21D-02 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.21D-02 EnCoef did 6 forward-backward iterations Coeff-Com: 0.191D-01 0.348D+00 0.342D+00 0.290D+00 Coeff-En: 0.000D+00 0.617D-01 0.207D+00 0.732D+00 Coeff: 0.189D-01 0.345D+00 0.341D+00 0.296D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=4.34D-05 MaxDP=7.25D-03 DE=-1.14D-02 OVMax= 1.49D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.41D-05 CP: 1.00D+00 8.16D-01 4.63D-01 3.47D-01 E= -6346.65129563540 Delta-E= -0.003704000563 Rises=F Damp=F DIIS: error= 2.25D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.65129563540 IErMin= 5 ErrMin= 2.25D-04 ErrMax= 2.25D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.27D-05 BMatP= 3.22D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.25D-03 Coeff-Com: 0.271D-02 0.120D+00 0.126D+00 0.172D+00 0.579D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.271D-02 0.120D+00 0.125D+00 0.172D+00 0.580D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=8.05D-06 MaxDP=8.54D-04 DE=-3.70D-03 OVMax= 2.85D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.65187680231 Delta-E= -0.000581166905 Rises=F Damp=F DIIS: error= 6.27D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65187680231 IErMin= 1 ErrMin= 6.27D-05 ErrMax= 6.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.93D-05 BMatP= 2.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=8.05D-06 MaxDP=8.54D-04 DE=-5.81D-04 OVMax= 5.79D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.81D-05 CP: 1.00D+00 E= -6346.65173288187 Delta-E= 0.000143920442 Rises=F Damp=F DIIS: error= 1.93D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.65187680231 IErMin= 1 ErrMin= 6.27D-05 ErrMax= 1.93D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-04 BMatP= 2.93D-05 IDIUse=3 WtCom= 4.19D-01 WtEn= 5.81D-01 Coeff-Com: 0.708D+00 0.292D+00 Coeff-En: 0.796D+00 0.204D+00 Coeff: 0.759D+00 0.241D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=9.07D-06 MaxDP=1.30D-03 DE= 1.44D-04 OVMax= 3.80D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 8.07D-06 CP: 1.00D+00 8.53D-01 E= -6346.65190806620 Delta-E= -0.000175184336 Rises=F Damp=F DIIS: error= 2.28D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.65190806620 IErMin= 3 ErrMin= 2.28D-05 ErrMax= 2.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.21D-06 BMatP= 2.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.284D+00 0.740D-01 0.642D+00 Coeff: 0.284D+00 0.740D-01 0.642D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.14D-06 MaxDP=9.01D-04 DE=-1.75D-04 OVMax= 6.45D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.08D-06 CP: 1.00D+00 8.37D-01 1.01D+00 E= -6346.65190849585 Delta-E= -0.000000429645 Rises=F Damp=F DIIS: error= 2.63D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.65190849585 IErMin= 3 ErrMin= 2.28D-05 ErrMax= 2.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-06 BMatP= 3.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.185D-01-0.266D-01 0.515D+00 0.494D+00 Coeff: 0.185D-01-0.266D-01 0.515D+00 0.494D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.47D-06 MaxDP=3.01D-04 DE=-4.30D-07 OVMax= 4.59D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 8.45D-07 CP: 1.00D+00 8.49D-01 1.04D+00 6.33D-01 E= -6346.65191133247 Delta-E= -0.000002836619 Rises=F Damp=F DIIS: error= 1.05D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.65191133247 IErMin= 5 ErrMin= 1.05D-05 ErrMax= 1.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.45D-07 BMatP= 2.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.382D-02-0.238D-01 0.333D+00 0.356D+00 0.338D+00 Coeff: -0.382D-02-0.238D-01 0.333D+00 0.356D+00 0.338D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.90D-07 MaxDP=3.05D-05 DE=-2.84D-06 OVMax= 1.50D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.70D-07 CP: 1.00D+00 8.47D-01 1.05D+00 6.54D-01 6.98D-01 E= -6346.65191170782 Delta-E= -0.000000375354 Rises=F Damp=F DIIS: error= 2.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.65191170782 IErMin= 6 ErrMin= 2.32D-06 ErrMax= 2.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.99D-08 BMatP= 3.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.399D-02-0.140D-01 0.184D+00 0.200D+00 0.229D+00 0.405D+00 Coeff: -0.399D-02-0.140D-01 0.184D+00 0.200D+00 0.229D+00 0.405D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.37D-07 MaxDP=2.60D-05 DE=-3.75D-07 OVMax= 4.75D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 9.08D-08 CP: 1.00D+00 8.48D-01 1.05D+00 6.35D-01 6.77D-01 CP: 7.41D-01 E= -6346.65191172897 Delta-E= -0.000000021148 Rises=F Damp=F DIIS: error= 9.75D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.65191172897 IErMin= 7 ErrMin= 9.75D-07 ErrMax= 9.75D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-09 BMatP= 1.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02-0.542D-02 0.686D-01 0.757D-01 0.966D-01 0.283D+00 Coeff-Com: 0.483D+00 Coeff: -0.191D-02-0.542D-02 0.686D-01 0.757D-01 0.966D-01 0.283D+00 Coeff: 0.483D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=4.69D-08 MaxDP=6.61D-06 DE=-2.11D-08 OVMax= 1.57D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.17D-08 CP: 1.00D+00 8.48D-01 1.05D+00 6.34D-01 6.61D-01 CP: 7.42D-01 7.05D-01 E= -6346.65191173087 Delta-E= -0.000000001897 Rises=F Damp=F DIIS: error= 3.33D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.65191173087 IErMin= 8 ErrMin= 3.33D-07 ErrMax= 3.33D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-10 BMatP= 2.62D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.748D-03-0.187D-02 0.228D-01 0.255D-01 0.356D-01 0.138D+00 Coeff-Com: 0.321D+00 0.460D+00 Coeff: -0.748D-03-0.187D-02 0.228D-01 0.255D-01 0.356D-01 0.138D+00 Coeff: 0.321D+00 0.460D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.67D-08 MaxDP=1.92D-06 DE=-1.90D-09 OVMax= 6.77D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 8.48D-01 1.05D+00 6.34D-01 6.60D-01 CP: 7.32D-01 7.42D-01 7.94D-01 E= -6346.65191173199 Delta-E= -0.000000001122 Rises=F Damp=F DIIS: error= 1.98D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.65191173199 IErMin= 9 ErrMin= 1.98D-07 ErrMax= 1.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-11 BMatP= 3.44D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.287D-03-0.618D-03 0.711D-02 0.811D-02 0.128D-01 0.612D-01 Coeff-Com: 0.171D+00 0.349D+00 0.392D+00 Coeff: -0.287D-03-0.618D-03 0.711D-02 0.811D-02 0.128D-01 0.612D-01 Coeff: 0.171D+00 0.349D+00 0.392D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=9.40D-09 MaxDP=1.29D-06 DE=-1.12D-09 OVMax= 2.87D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 5.98D-09 CP: 1.00D+00 8.48D-01 1.05D+00 6.34D-01 6.60D-01 CP: 7.38D-01 7.43D-01 8.46D-01 5.57D-01 E= -6346.65191173139 Delta-E= 0.000000000600 Rises=F Damp=F DIIS: error= 4.70D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -6346.65191173199 IErMin=10 ErrMin= 4.70D-08 ErrMax= 4.70D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.25D-11 BMatP= 8.71D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.104D-03-0.182D-03 0.189D-02 0.221D-02 0.421D-02 0.239D-01 Coeff-Com: 0.767D-01 0.185D+00 0.293D+00 0.413D+00 Coeff: -0.104D-03-0.182D-03 0.189D-02 0.221D-02 0.421D-02 0.239D-01 Coeff: 0.767D-01 0.185D+00 0.293D+00 0.413D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.30D-09 MaxDP=5.43D-07 DE= 6.00D-10 OVMax= 1.09D-06 SCF Done: E(RB97D) = -6346.65191173 A.U. after 15 cycles NFock= 15 Conv=0.33D-08 -V/T= 2.0026 KE= 6.329926122001D+03 PE=-3.435998025948D+04 EE= 1.202465670431D+04 Leave Link 502 at Wed Mar 8 12:17:19 2017, MaxMem= 2147483648 cpu: 3841.6 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136248 LenP2D= 283501. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 12:17:29 2017, MaxMem= 2147483648 cpu: 53.8 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 12:17:29 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 12:19:14 2017, MaxMem= 2147483648 cpu: 590.5 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 5.76725131D-02-7.73860770D-02-4.43125867D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000806607 -0.002339584 -0.007893470 2 33 0.001003348 -0.000062000 0.008480430 3 33 -0.001104515 0.006166011 0.005816270 4 6 -0.000294347 -0.001984625 0.003041943 5 6 0.000335238 -0.003382911 0.000297296 6 6 -0.001668799 -0.001006438 -0.000061368 7 1 -0.002310770 0.004375474 0.002358520 8 6 -0.001885447 -0.002122231 -0.001964817 9 1 0.002605314 0.004446972 0.000840814 10 6 -0.000778129 -0.001561318 0.001767058 11 1 0.006150641 -0.001038518 -0.002050041 12 6 -0.000973125 -0.002947140 0.001259866 13 6 -0.001665977 -0.003674134 -0.001784186 14 1 0.003461214 0.000457778 0.002159928 15 6 -0.003981807 0.006163695 -0.003703040 16 1 0.000980268 -0.001642887 0.001249393 17 1 0.001193798 -0.000924683 0.000735057 18 1 0.001442277 -0.002054278 0.001396965 19 6 -0.001394841 0.001521348 0.006916271 20 1 -0.000153281 -0.000740781 -0.002048061 21 1 0.001011732 -0.000023434 -0.002002347 22 1 0.000214348 -0.000691373 -0.002745968 23 6 -0.002034621 -0.004294182 0.001437264 24 1 -0.001339647 0.002594315 -0.000945422 25 6 0.008610299 -0.000133661 -0.001151110 26 1 -0.002961254 0.000444942 -0.000050089 27 1 -0.001774021 0.000149414 0.000328623 28 1 -0.003686757 0.001536510 0.000648505 29 6 0.000266580 0.000902083 -0.005653438 30 1 -0.000105480 -0.000624123 0.001733397 31 1 -0.000341921 0.000463223 0.002338109 32 1 0.000315178 0.000163897 0.002036627 33 6 0.000943613 0.001729696 -0.000067977 34 6 -0.004333239 0.001956043 -0.003610808 35 6 -0.000958412 0.000938447 -0.001466638 36 1 0.002370896 0.001464066 0.004860997 37 6 -0.001423588 0.000676950 -0.000004702 38 1 0.003215156 -0.003143518 0.002770937 39 6 -0.001095540 0.002556826 -0.000775123 40 1 -0.000783131 -0.005907903 -0.002574117 41 6 -0.000268669 0.000870947 -0.003042645 42 6 -0.002010120 -0.001433383 -0.001765887 43 1 -0.000177375 -0.001224596 -0.001413756 44 6 0.005571766 0.004829320 0.001373578 45 1 -0.001479967 -0.001062944 -0.003988171 46 1 -0.001553806 -0.001287986 0.000359346 47 1 -0.001848635 -0.000273114 -0.001006418 48 6 -0.002717156 0.002652793 0.007117718 49 1 0.000782827 -0.000947673 -0.003111577 50 1 0.000316397 -0.000695332 -0.001724952 51 1 0.001494052 0.000320925 -0.002469944 52 6 -0.004157467 0.003381143 -0.001573309 53 1 0.002607963 -0.000336390 0.001523878 54 6 -0.002244318 -0.008475214 -0.000782029 55 1 0.000651303 0.002211590 0.000794698 56 1 0.000859909 0.001487380 0.000228534 57 1 0.002063877 0.003530097 0.001489447 58 6 0.004779311 -0.001220383 -0.004344535 59 1 -0.001634004 0.000702019 0.001157683 60 1 -0.001044288 -0.000045892 0.002047459 61 1 -0.001547232 0.000022427 0.001107299 62 6 -0.000032498 0.001452461 0.000855151 63 6 0.002278438 0.003628787 -0.002154708 64 6 0.000986342 0.001018505 -0.000720797 65 1 0.002330913 -0.002751498 0.004224915 66 6 0.002011340 0.001311083 -0.002443698 67 1 -0.003171844 -0.002352509 0.003821807 68 6 0.001109832 0.001339169 -0.000058625 69 1 -0.006114379 -0.000924972 -0.003110287 70 6 -0.000818538 0.003406420 -0.001078640 71 6 0.002237871 0.002655102 -0.005254863 72 1 -0.003781820 0.000461719 0.002003377 73 6 0.003777537 -0.006894213 0.002060464 74 1 -0.001322103 0.002177130 -0.000746431 75 1 -0.001038807 0.001271558 -0.000214246 76 1 -0.001271766 0.002238832 -0.000273380 77 6 0.000086037 0.002724309 0.007422702 78 1 0.000609788 -0.000722843 -0.001943627 79 1 -0.000941656 -0.000883933 -0.001781272 80 1 0.000097258 -0.001301213 -0.002461024 81 6 0.003941135 0.007605549 -0.000721050 82 1 0.001048311 -0.002967186 0.000450827 83 6 -0.008922567 -0.002824452 0.000096146 84 1 0.004497455 0.001547590 0.001903057 85 1 0.001886678 0.000511966 0.000624032 86 1 0.003265322 -0.000171711 0.001491613 87 6 0.000478658 -0.005337886 -0.004874251 88 1 -0.000105230 0.001520329 0.000892336 89 1 -0.000031631 0.001183781 0.002175028 90 1 -0.000920415 0.001149342 0.002005182 91 6 0.000152258 -0.004215814 0.003364519 92 6 0.004676948 -0.000180959 -0.002721111 93 6 0.000326180 -0.001543327 -0.000152172 94 1 -0.002444596 0.002256088 0.004879427 95 6 0.000573571 -0.002398096 0.000460309 96 1 -0.002454562 0.004665223 -0.000043378 97 6 0.001733842 -0.002619677 0.000862487 98 1 0.001220302 0.003351364 -0.005326840 99 6 0.000479272 -0.002927982 -0.003161809 100 6 0.003295434 -0.004995612 -0.000262971 101 1 -0.000067887 0.000262724 -0.001425826 102 6 -0.007770548 -0.000983034 0.001436401 103 1 0.000634683 -0.003169165 -0.005167826 104 1 0.001804247 0.001027648 0.000002947 105 1 0.001998688 -0.000506379 0.000076075 106 6 0.000454617 0.002944486 0.007258608 107 1 -0.000305673 -0.000934620 -0.003471193 108 1 0.000480781 -0.000596386 -0.001986664 109 1 -0.001130696 -0.001225752 -0.002152809 110 6 0.000431726 -0.003028078 0.000471447 111 1 -0.002620348 0.001924641 0.000579468 112 6 0.004176260 0.004386393 -0.004921099 113 1 -0.001340363 -0.001858559 0.001480240 114 1 -0.000945772 -0.001145355 0.001389765 115 1 -0.002202346 -0.001485347 0.002567462 116 6 -0.003843365 0.000129852 -0.004214211 117 1 0.001528254 -0.000081535 0.001343086 118 1 0.001073377 0.000820045 0.001695204 119 1 0.001593831 0.000642305 0.001052764 ------------------------------------------------------------------- Cartesian Forces: Max 0.008922567 RMS 0.002675772 Leave Link 716 at Wed Mar 8 12:19:14 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.021193477 RMS 0.003127005 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 = .31270D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00230 0.00276 0.00278 0.00281 0.00294 Eigenvalues --- 0.00312 0.00317 0.00319 0.00387 0.00388 Eigenvalues --- 0.00392 0.00401 0.00405 0.00406 0.00407 Eigenvalues --- 0.00414 0.00429 0.00444 0.00453 0.00458 Eigenvalues --- 0.00496 0.00533 0.00541 0.00549 0.00565 Eigenvalues --- 0.01306 0.01319 0.01364 0.01364 0.01378 Eigenvalues --- 0.01398 0.01428 0.01430 0.01455 0.01462 Eigenvalues --- 0.01485 0.01486 0.01816 0.01884 0.01980 Eigenvalues --- 0.01992 0.02123 0.02136 0.02154 0.02178 Eigenvalues --- 0.02277 0.02279 0.02288 0.02303 0.02334 Eigenvalues --- 0.02348 0.02355 0.02357 0.02378 0.02394 Eigenvalues --- 0.02401 0.02403 0.02428 0.02452 0.02476 Eigenvalues --- 0.02480 0.03767 0.03824 0.03825 0.03873 Eigenvalues --- 0.03888 0.03905 0.03933 0.03943 0.04826 Eigenvalues --- 0.04848 0.04861 0.04873 0.04897 0.04902 Eigenvalues --- 0.04931 0.04971 0.05559 0.05594 0.05609 Eigenvalues --- 0.05610 0.05624 0.05677 0.05704 0.05706 Eigenvalues --- 0.05717 0.05722 0.05723 0.05732 0.05732 Eigenvalues --- 0.05734 0.05745 0.05748 0.05749 0.05753 Eigenvalues --- 0.05761 0.05763 0.05763 0.05769 0.05770 Eigenvalues --- 0.05772 0.05775 0.05778 0.05781 0.05785 Eigenvalues --- 0.05799 0.05811 0.05816 0.05829 0.05830 Eigenvalues --- 0.05834 0.05842 0.05847 0.05864 0.05872 Eigenvalues --- 0.05878 0.05892 0.07721 0.07823 0.09746 Eigenvalues --- 0.09775 0.10869 0.11005 0.13465 0.13611 Eigenvalues --- 0.14288 0.14334 0.15969 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16354 0.16468 0.16612 Eigenvalues --- 0.16637 0.16706 0.16753 0.16824 0.16847 Eigenvalues --- 0.18184 0.18209 0.18219 0.18249 0.18268 Eigenvalues --- 0.18309 0.18357 0.18413 0.19980 0.20106 Eigenvalues --- 0.22076 0.22080 0.22081 0.22085 0.23405 Eigenvalues --- 0.23411 0.23414 0.23423 0.24562 0.24767 Eigenvalues --- 0.24806 0.24808 0.24829 0.24851 0.24868 Eigenvalues --- 0.24885 0.24908 0.24946 0.24960 0.24963 Eigenvalues --- 0.24976 0.24989 0.24998 0.24999 0.25013 Eigenvalues --- 0.28782 0.28795 0.28815 0.28906 0.29030 Eigenvalues --- 0.29063 0.29078 0.29552 0.29558 0.29574 Eigenvalues --- 0.29654 0.29676 0.29684 0.29701 0.29738 Eigenvalues --- 0.29841 0.29949 0.30024 0.30050 0.30337 Eigenvalues --- 0.30601 0.30666 0.30720 0.30838 0.39086 Eigenvalues --- 0.39700 0.40170 0.40803 0.41096 0.41343 Eigenvalues --- 0.42021 0.42177 0.42308 0.44012 0.44306 Eigenvalues --- 0.44800 0.45051 0.46535 0.46917 0.47400 Eigenvalues --- 0.47584 0.47677 0.47685 0.47703 0.47724 Eigenvalues --- 0.47734 0.47748 0.47811 0.48001 0.48232 Eigenvalues --- 0.48335 0.48786 0.48935 0.50000 0.50410 Eigenvalues --- 0.50472 0.50737 0.51107 0.51129 0.51181 Eigenvalues --- 0.51223 0.51248 0.51262 0.51281 0.51284 Eigenvalues --- 0.51286 0.51290 0.51293 0.51295 0.51304 Eigenvalues --- 0.51316 0.51322 0.51331 0.51332 0.51334 Eigenvalues --- 0.51336 0.51347 0.51356 0.51363 0.51372 Eigenvalues --- 0.51382 0.51387 0.51389 0.51402 0.51412 Eigenvalues --- 0.51417 0.51424 0.51426 0.51428 0.51430 Eigenvalues --- 0.51444 0.51453 0.51460 0.51464 0.51468 Eigenvalues --- 0.51476 0.51481 0.51486 0.51503 0.51512 Eigenvalues --- 0.51518 0.51529 0.51559 0.51585 0.55848 Eigenvalues --- 0.57490 0.57533 0.57586 0.57606 0.57625 Eigenvalues --- 0.57650 0.57721 0.57776 0.57797 0.57809 Eigenvalues --- 0.57892 RFO step: Lambda=-3.65534940D-02 EMin= 2.29902238D-03 Quartic linear search produced a step of -0.02527. Iteration 1 RMS(Cart)= 0.30966830 RMS(Int)= 0.01040268 Iteration 2 RMS(Cart)= 0.09999452 RMS(Int)= 0.00088263 Iteration 3 RMS(Cart)= 0.00261586 RMS(Int)= 0.00021919 Iteration 4 RMS(Cart)= 0.00000272 RMS(Int)= 0.00021919 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021919 ITry= 1 IFail=0 DXMaxC= 1.63D+00 DCOld= 1.00D+10 DXMaxT= 5.05D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.03983 0.00694 -0.00023 0.06043 0.06020 5.10003 R2 5.05264 0.00557 -0.00023 0.04930 0.04907 5.10171 R3 3.77103 0.00457 -0.00004 0.02516 0.02512 3.79615 R4 3.82546 0.00934 -0.00012 0.05409 0.05397 3.87943 R5 3.77694 0.00616 -0.00009 0.03408 0.03400 3.81094 R6 3.82241 0.01068 -0.00019 0.06150 0.06131 3.88372 R7 2.67546 0.00296 -0.00019 0.00750 0.00733 2.68279 R8 2.68650 0.00303 -0.00014 0.00769 0.00756 2.69406 R9 2.65807 -0.00219 -0.00034 -0.00301 -0.00335 2.65472 R10 2.88656 0.00112 -0.00010 0.00367 0.00357 2.89013 R11 2.07301 -0.00544 -0.00363 0.00431 0.00067 2.07368 R12 2.63732 -0.00475 -0.00043 -0.00784 -0.00829 2.62904 R13 2.07393 -0.00520 -0.00363 0.00467 0.00104 2.07497 R14 2.64156 -0.00479 -0.00066 -0.00679 -0.00746 2.63410 R15 2.07197 -0.00643 -0.00365 0.00284 -0.00082 2.07115 R16 2.65362 -0.00157 -0.00042 -0.00136 -0.00179 2.65183 R17 2.89077 0.00265 -0.00013 0.00826 0.00813 2.89890 R18 2.05867 0.00233 -0.00224 0.01271 0.01048 2.06915 R19 2.92427 -0.00141 -0.00026 -0.00326 -0.00352 2.92075 R20 2.92077 -0.00019 -0.00042 0.00110 0.00068 2.92145 R21 2.07023 0.00079 -0.00287 0.01191 0.00904 2.07926 R22 2.06890 0.00099 -0.00283 0.01213 0.00930 2.07820 R23 2.06985 0.00101 -0.00282 0.01213 0.00931 2.07916 R24 2.07122 0.00127 -0.00285 0.01270 0.00985 2.08107 R25 2.07106 0.00136 -0.00286 0.01289 0.01003 2.08109 R26 2.06954 0.00085 -0.00285 0.01195 0.00909 2.07864 R27 2.06026 0.00195 -0.00223 0.01202 0.00978 2.07005 R28 2.91756 -0.00005 -0.00041 0.00145 0.00104 2.91860 R29 2.92289 0.00045 -0.00065 0.00386 0.00321 2.92610 R30 2.07080 0.00051 -0.00287 0.01142 0.00855 2.07935 R31 2.06992 0.00090 -0.00288 0.01214 0.00926 2.07918 R32 2.06979 0.00079 -0.00285 0.01183 0.00898 2.07877 R33 2.07140 0.00126 -0.00288 0.01278 0.00990 2.08130 R34 2.07212 0.00146 -0.00287 0.01312 0.01024 2.08236 R35 2.07026 0.00067 -0.00286 0.01166 0.00880 2.07907 R36 2.69383 0.01037 -0.00024 0.02379 0.02360 2.71743 R37 2.70110 0.00090 -0.00012 0.00338 0.00329 2.70439 R38 2.66374 -0.00205 -0.00021 -0.00318 -0.00338 2.66036 R39 2.88039 0.00159 -0.00022 0.00542 0.00519 2.88558 R40 2.07288 -0.00560 -0.00363 0.00407 0.00043 2.07332 R41 2.63152 -0.00502 -0.00059 -0.00756 -0.00820 2.62332 R42 2.07361 -0.00524 -0.00364 0.00465 0.00101 2.07462 R43 2.64653 -0.00641 -0.00069 -0.01001 -0.01075 2.63578 R44 2.07143 -0.00634 -0.00361 0.00279 -0.00082 2.07061 R45 2.64770 -0.00247 -0.00033 -0.00365 -0.00399 2.64371 R46 2.88793 0.00190 -0.00007 0.00583 0.00577 2.89370 R47 2.05866 -0.00027 -0.00221 0.00767 0.00546 2.06412 R48 2.92530 -0.00177 -0.00035 -0.00392 -0.00427 2.92103 R49 2.92238 0.00011 -0.00047 0.00214 0.00167 2.92405 R50 2.06705 -0.00329 -0.00282 0.00448 0.00165 2.06871 R51 2.07009 0.00097 -0.00285 0.01216 0.00931 2.07940 R52 2.07134 0.00165 -0.00285 0.01338 0.01053 2.08188 R53 2.06999 0.00093 -0.00285 0.01210 0.00924 2.07924 R54 2.07002 0.00119 -0.00285 0.01254 0.00970 2.07972 R55 2.06904 0.00161 -0.00284 0.01326 0.01042 2.07946 R56 2.05909 0.00250 -0.00222 0.01303 0.01080 2.06989 R57 2.91844 -0.00072 -0.00039 -0.00058 -0.00097 2.91747 R58 2.92244 -0.00041 -0.00048 0.00065 0.00017 2.92261 R59 2.06967 -0.00015 -0.00286 0.01020 0.00733 2.07701 R60 2.06959 0.00093 -0.00287 0.01214 0.00927 2.07885 R61 2.06974 0.00063 -0.00285 0.01153 0.00869 2.07842 R62 2.07140 0.00134 -0.00288 0.01290 0.01003 2.08143 R63 2.07183 0.00131 -0.00289 0.01289 0.01000 2.08184 R64 2.06962 0.00063 -0.00284 0.01152 0.00868 2.07831 R65 2.67672 0.00344 -0.00023 0.00865 0.00846 2.68519 R66 2.68977 0.00485 -0.00024 0.01203 0.01187 2.70164 R67 2.66105 -0.00272 -0.00031 -0.00441 -0.00477 2.65629 R68 2.88294 0.00152 -0.00023 0.00524 0.00501 2.88796 R69 2.07348 -0.00554 -0.00366 0.00428 0.00061 2.07410 R70 2.63561 -0.00506 -0.00070 -0.00720 -0.00800 2.62761 R71 2.07452 -0.00537 -0.00367 0.00456 0.00090 2.07541 R72 2.64332 -0.00477 -0.00059 -0.00720 -0.00782 2.63550 R73 2.07165 -0.00671 -0.00363 0.00232 -0.00132 2.07033 R74 2.65166 -0.00122 -0.00024 -0.00129 -0.00148 2.65018 R75 2.89047 0.00485 -0.00003 0.01443 0.01440 2.90487 R76 2.05746 0.00278 -0.00218 0.01342 0.01124 2.06870 R77 2.92491 -0.00116 -0.00027 -0.00246 -0.00273 2.92218 R78 2.92696 -0.00097 -0.00036 -0.00149 -0.00185 2.92511 R79 2.07021 0.00031 -0.00287 0.01105 0.00818 2.07840 R80 2.06969 0.00079 -0.00285 0.01181 0.00896 2.07865 R81 2.06999 0.00101 -0.00284 0.01219 0.00935 2.07935 R82 2.07099 0.00122 -0.00286 0.01265 0.00978 2.08077 R83 2.07086 0.00142 -0.00284 0.01293 0.01010 2.08095 R84 2.06905 0.00106 -0.00285 0.01232 0.00947 2.07852 R85 2.06141 0.00255 -0.00225 0.01321 0.01096 2.07237 R86 2.92337 0.00062 -0.00025 0.00286 0.00260 2.92598 R87 2.93113 -0.00047 -0.00042 0.00027 -0.00016 2.93097 R88 2.07072 -0.00083 -0.00288 0.00906 0.00618 2.07690 R89 2.06982 0.00094 -0.00287 0.01218 0.00930 2.07913 R90 2.06980 0.00088 -0.00285 0.01200 0.00915 2.07895 R91 2.07091 0.00129 -0.00287 0.01280 0.00993 2.08084 R92 2.07210 0.00139 -0.00289 0.01304 0.01015 2.08225 R93 2.06858 0.00098 -0.00285 0.01217 0.00932 2.07790 R94 2.70423 0.01104 -0.00017 0.02555 0.02547 2.72969 R95 2.71166 -0.00027 -0.00013 0.00091 0.00079 2.71245 R96 2.66383 -0.00162 -0.00031 -0.00197 -0.00219 2.66164 R97 2.88934 0.00015 -0.00006 0.00067 0.00061 2.88995 R98 2.07189 -0.00589 -0.00361 0.00349 -0.00012 2.07177 R99 2.62867 -0.00463 -0.00056 -0.00700 -0.00756 2.62110 R100 2.07377 -0.00527 -0.00365 0.00465 0.00100 2.07477 R101 2.64546 -0.00650 -0.00056 -0.01084 -0.01149 2.63397 R102 2.07223 -0.00634 -0.00364 0.00293 -0.00071 2.07152 R103 2.64606 -0.00221 -0.00045 -0.00255 -0.00309 2.64297 R104 2.88307 0.00228 -0.00020 0.00735 0.00715 2.89022 R105 2.05601 0.00021 -0.00219 0.00850 0.00632 2.06233 R106 2.92851 -0.00432 -0.00035 -0.01163 -0.01198 2.91654 R107 2.92032 0.00028 -0.00045 0.00260 0.00215 2.92247 R108 2.06697 -0.00581 -0.00284 0.00007 -0.00277 2.06420 R109 2.07043 0.00087 -0.00287 0.01203 0.00916 2.07959 R110 2.07093 0.00163 -0.00287 0.01340 0.01053 2.08145 R111 2.07025 0.00088 -0.00287 0.01204 0.00918 2.07943 R112 2.06987 0.00120 -0.00284 0.01254 0.00969 2.07957 R113 2.06941 0.00145 -0.00286 0.01305 0.01018 2.07959 R114 2.05903 0.00293 -0.00222 0.01386 0.01163 2.07066 R115 2.91865 0.00048 -0.00052 0.00342 0.00291 2.92156 R116 2.91895 0.00065 -0.00068 0.00452 0.00384 2.92279 R117 2.06799 0.00058 -0.00284 0.01141 0.00857 2.07656 R118 2.06943 0.00108 -0.00284 0.01233 0.00949 2.07892 R119 2.07117 0.00067 -0.00289 0.01176 0.00887 2.08004 R120 2.07135 0.00127 -0.00287 0.01277 0.00990 2.08125 R121 2.07186 0.00127 -0.00289 0.01283 0.00994 2.08180 R122 2.07051 0.00085 -0.00285 0.01194 0.00909 2.07961 A1 1.52792 -0.00039 0.00079 -0.00490 -0.00411 1.52381 A2 1.92769 0.00845 0.00003 0.03513 0.03519 1.96288 A3 1.30275 -0.00753 -0.00017 -0.02049 -0.02166 1.28109 A4 1.80320 0.01810 0.00041 0.07955 0.07967 1.88287 A5 1.88591 0.01403 0.00010 0.06446 0.06494 1.95086 A6 1.25620 -0.01134 -0.00027 -0.04388 -0.04530 1.21090 A7 1.83339 0.01690 0.00037 0.06474 0.06517 1.89856 A8 2.13449 0.00172 0.00011 0.00348 0.00344 2.13793 A9 2.04829 0.00034 -0.00002 -0.00084 -0.00100 2.04729 A10 2.09280 -0.00224 -0.00009 -0.00592 -0.00610 2.08670 A11 2.07986 -0.00102 -0.00006 -0.00231 -0.00234 2.07752 A12 2.15907 0.00340 0.00009 0.01084 0.01091 2.16998 A13 2.04422 -0.00238 -0.00003 -0.00857 -0.00861 2.03560 A14 2.08327 -0.00115 0.00003 -0.00368 -0.00366 2.07961 A15 2.11125 0.00228 0.00002 0.00694 0.00695 2.11820 A16 2.08866 -0.00113 -0.00004 -0.00328 -0.00333 2.08533 A17 2.09676 0.00023 -0.00004 0.00277 0.00271 2.09947 A18 2.08803 -0.00008 0.00009 -0.00369 -0.00364 2.08439 A19 2.09840 -0.00015 -0.00005 0.00092 0.00085 2.09925 A20 2.08570 -0.00227 -0.00003 -0.00948 -0.00951 2.07620 A21 2.11300 0.00177 0.00006 0.00510 0.00514 2.11815 A22 2.08448 0.00050 -0.00003 0.00438 0.00435 2.08883 A23 2.07746 -0.00078 -0.00002 -0.00130 -0.00131 2.07615 A24 2.12907 0.00064 0.00009 0.00123 0.00130 2.13038 A25 2.07459 0.00014 -0.00007 0.00012 0.00005 2.07463 A26 1.88395 0.00091 -0.00009 0.00959 0.00949 1.89344 A27 1.95014 0.00052 0.00004 0.00193 0.00198 1.95212 A28 1.94567 -0.00063 0.00010 -0.00100 -0.00092 1.94476 A29 1.87173 -0.00174 0.00007 -0.01637 -0.01629 1.85545 A30 1.87758 0.00069 -0.00002 0.00543 0.00537 1.88296 A31 1.93109 0.00023 -0.00010 0.00020 0.00010 1.93118 A32 1.91555 0.00228 -0.00006 0.01184 0.01170 1.92726 A33 1.90470 0.00085 0.00008 0.00328 0.00334 1.90804 A34 1.91528 0.00325 -0.00007 0.01710 0.01694 1.93222 A35 1.91214 -0.00179 0.00000 -0.00998 -0.00999 1.90215 A36 1.90647 -0.00251 0.00005 -0.01150 -0.01159 1.89489 A37 1.90965 -0.00210 0.00000 -0.01081 -0.01084 1.89881 A38 1.91372 0.00157 -0.00003 0.00772 0.00764 1.92136 A39 1.90875 0.00165 0.00003 0.00831 0.00828 1.91703 A40 1.91687 0.00318 -0.00008 0.01636 0.01621 1.93308 A41 1.91005 -0.00167 0.00000 -0.00861 -0.00864 1.90142 A42 1.90697 -0.00247 0.00006 -0.01292 -0.01293 1.89405 A43 1.90741 -0.00229 0.00002 -0.01102 -0.01108 1.89633 A44 1.88698 -0.00014 -0.00006 0.00121 0.00122 1.88820 A45 1.99321 0.00284 0.00014 0.01617 0.01633 2.00954 A46 1.89933 -0.00070 -0.00003 0.00142 0.00134 1.90067 A47 1.87783 -0.00186 0.00004 -0.01760 -0.01756 1.86027 A48 1.87953 0.00080 0.00003 0.00046 0.00043 1.87995 A49 1.92337 -0.00100 -0.00013 -0.00253 -0.00275 1.92061 A50 1.91807 0.00357 -0.00011 0.02037 0.02005 1.93812 A51 1.90420 0.00033 0.00010 -0.00133 -0.00121 1.90299 A52 1.92053 0.00422 -0.00014 0.02226 0.02193 1.94246 A53 1.90957 -0.00218 0.00002 -0.01200 -0.01198 1.89759 A54 1.90437 -0.00280 0.00008 -0.00925 -0.00956 1.89481 A55 1.90702 -0.00321 0.00005 -0.02044 -0.02035 1.88667 A56 1.91106 0.00106 0.00000 0.00484 0.00482 1.91587 A57 1.91124 0.00201 -0.00001 0.01015 0.01009 1.92132 A58 1.91718 0.00223 -0.00010 0.01210 0.01194 1.92913 A59 1.90995 -0.00177 0.00002 -0.00993 -0.00993 1.90003 A60 1.90777 -0.00165 0.00004 -0.00844 -0.00843 1.89935 A61 1.90658 -0.00192 0.00005 -0.00887 -0.00890 1.89768 A62 2.17191 0.02119 0.00025 0.06954 0.06942 2.24133 A63 2.02335 -0.01614 -0.00017 -0.05645 -0.05680 1.96656 A64 2.08732 -0.00511 -0.00008 -0.01430 -0.01442 2.07290 A65 2.07648 -0.00257 -0.00013 -0.00609 -0.00622 2.07026 A66 2.16745 0.01326 0.00028 0.04358 0.04365 2.21110 A67 2.03880 -0.01065 -0.00015 -0.03662 -0.03698 2.00182 A68 2.07768 -0.00194 -0.00001 -0.00674 -0.00675 2.07092 A69 2.11867 0.00360 0.00015 0.01158 0.01174 2.13042 A70 2.08683 -0.00166 -0.00014 -0.00485 -0.00499 2.08184 A71 2.09904 -0.00005 0.00000 0.00210 0.00211 2.10115 A72 2.08427 0.00061 -0.00001 -0.00160 -0.00166 2.08261 A73 2.09988 -0.00056 0.00001 -0.00050 -0.00048 2.09940 A74 2.08297 -0.00148 -0.00007 -0.00570 -0.00577 2.07720 A75 2.11967 0.00029 0.00013 -0.00194 -0.00183 2.11784 A76 2.08054 0.00120 -0.00006 0.00765 0.00760 2.08814 A77 2.07774 0.00317 -0.00006 0.01202 0.01198 2.08973 A78 2.13859 -0.00573 0.00009 -0.02073 -0.02067 2.11791 A79 2.06594 0.00253 -0.00004 0.00811 0.00798 2.07391 A80 1.88436 0.00065 -0.00009 0.01237 0.01222 1.89657 A81 1.93717 0.00073 0.00010 0.00066 0.00058 1.93776 A82 1.97065 -0.00031 0.00008 -0.00725 -0.00722 1.96344 A83 1.87207 0.00140 0.00006 0.01419 0.01419 1.88626 A84 1.87862 -0.00037 -0.00001 -0.00515 -0.00507 1.87355 A85 1.91708 -0.00198 -0.00015 -0.01327 -0.01345 1.90363 A86 1.91733 0.00369 -0.00008 0.01959 0.01943 1.93675 A87 1.90795 0.00164 0.00005 0.00778 0.00777 1.91572 A88 1.91056 0.00073 0.00000 0.00318 0.00315 1.91371 A89 1.90763 -0.00243 0.00003 -0.01127 -0.01134 1.89629 A90 1.90986 -0.00211 0.00002 -0.01013 -0.01017 1.89970 A91 1.91046 -0.00154 -0.00002 -0.00925 -0.00927 1.90119 A92 1.91873 0.00372 -0.00011 0.01949 0.01925 1.93798 A93 1.90470 0.00071 0.00008 0.00190 0.00197 1.90667 A94 1.91856 0.00271 -0.00011 0.01498 0.01476 1.93332 A95 1.90712 -0.00265 0.00004 -0.01533 -0.01530 1.89182 A96 1.90445 -0.00269 0.00008 -0.01120 -0.01133 1.89312 A97 1.91020 -0.00186 0.00002 -0.01013 -0.01012 1.90008 A98 1.88430 -0.00062 -0.00005 -0.00496 -0.00491 1.87939 A99 1.97127 0.00415 0.00005 0.02476 0.02483 1.99610 A100 1.91108 -0.00189 0.00004 -0.00360 -0.00373 1.90736 A101 1.87616 -0.00209 0.00005 -0.01737 -0.01728 1.85888 A102 1.87886 0.00086 0.00002 -0.00201 -0.00204 1.87682 A103 1.93878 -0.00053 -0.00012 0.00155 0.00130 1.94009 A104 1.91457 0.00252 -0.00006 0.01407 0.01382 1.92839 A105 1.90421 0.00034 0.00008 -0.00113 -0.00103 1.90318 A106 1.92189 0.00517 -0.00017 0.02797 0.02762 1.94950 A107 1.91139 -0.00207 0.00002 -0.01328 -0.01324 1.89815 A108 1.90501 -0.00276 0.00007 -0.00919 -0.00949 1.89552 A109 1.90672 -0.00325 0.00006 -0.01876 -0.01869 1.88803 A110 1.91321 0.00154 -0.00003 0.00771 0.00765 1.92086 A111 1.91094 0.00201 0.00000 0.01017 0.01012 1.92106 A112 1.91394 0.00184 -0.00004 0.00942 0.00934 1.92328 A113 1.90904 -0.00181 0.00001 -0.00926 -0.00928 1.89976 A114 1.90876 -0.00174 0.00003 -0.00899 -0.00900 1.89976 A115 1.90789 -0.00187 0.00002 -0.00917 -0.00920 1.89869 A116 2.11487 0.00444 0.00005 0.01201 0.01127 2.12615 A117 2.06584 -0.00080 -0.00002 -0.00558 -0.00627 2.05957 A118 2.09791 -0.00394 -0.00004 -0.01222 -0.01264 2.08527 A119 2.07363 0.00016 -0.00005 0.00161 0.00162 2.07525 A120 2.16794 0.00377 0.00008 0.01215 0.01220 2.18013 A121 2.04156 -0.00393 -0.00003 -0.01373 -0.01379 2.02777 A122 2.08234 -0.00140 0.00003 -0.00450 -0.00445 2.07789 A123 2.11357 0.00238 0.00005 0.00643 0.00638 2.11995 A124 2.08728 -0.00099 -0.00009 -0.00196 -0.00203 2.08525 A125 2.09782 0.00017 -0.00006 0.00268 0.00259 2.10041 A126 2.08946 -0.00032 0.00008 -0.00512 -0.00518 2.08428 A127 2.09591 0.00015 -0.00003 0.00244 0.00239 2.09829 A128 2.08625 -0.00272 -0.00004 -0.01163 -0.01170 2.07454 A129 2.11214 0.00202 0.00007 0.00620 0.00634 2.11848 A130 2.08480 0.00070 -0.00003 0.00543 0.00536 2.09016 A131 2.07476 -0.00048 -0.00012 0.00009 -0.00008 2.07467 A132 2.12359 -0.00010 0.00000 -0.00178 -0.00210 2.12149 A133 2.08325 0.00047 0.00012 -0.00039 -0.00058 2.08267 A134 1.89032 0.00099 -0.00009 0.01054 0.01044 1.90076 A135 1.95034 0.00018 0.00007 0.00081 0.00089 1.95122 A136 1.93850 -0.00019 0.00003 0.00153 0.00155 1.94005 A137 1.87752 -0.00146 0.00008 -0.01487 -0.01479 1.86273 A138 1.88346 0.00024 0.00001 0.00153 0.00148 1.88494 A139 1.92117 0.00022 -0.00011 0.00014 0.00003 1.92120 A140 1.91642 0.00310 -0.00008 0.01633 0.01616 1.93259 A141 1.90470 0.00098 0.00008 0.00412 0.00417 1.90887 A142 1.91406 0.00259 -0.00005 0.01319 0.01306 1.92712 A143 1.91112 -0.00202 0.00001 -0.01013 -0.01016 1.90096 A144 1.90648 -0.00266 0.00005 -0.01255 -0.01264 1.89384 A145 1.91102 -0.00201 0.00000 -0.01104 -0.01106 1.89995 A146 1.91107 0.00148 -0.00001 0.00686 0.00682 1.91788 A147 1.90919 0.00160 0.00002 0.00831 0.00827 1.91746 A148 1.91879 0.00304 -0.00009 0.01577 0.01561 1.93440 A149 1.90895 -0.00162 0.00000 -0.00847 -0.00850 1.90045 A150 1.90711 -0.00245 0.00005 -0.01323 -0.01323 1.89388 A151 1.90868 -0.00207 0.00003 -0.00940 -0.00946 1.89922 A152 1.89117 -0.00143 -0.00003 -0.00404 -0.00414 1.88703 A153 1.98494 0.00731 0.00008 0.04042 0.04052 2.02546 A154 1.90583 -0.00221 -0.00002 -0.00858 -0.00847 1.89736 A155 1.88578 -0.00139 0.00005 -0.00963 -0.00978 1.87600 A156 1.88604 0.00158 0.00002 -0.00308 -0.00324 1.88279 A157 1.90759 -0.00400 -0.00010 -0.01676 -0.01690 1.89069 A158 1.91964 0.00688 -0.00012 0.03802 0.03760 1.95723 A159 1.90371 0.00030 0.00008 -0.00114 -0.00109 1.90262 A160 1.91651 0.00292 -0.00008 0.01416 0.01384 1.93035 A161 1.90927 -0.00317 0.00002 -0.01420 -0.01429 1.89498 A162 1.90606 -0.00395 0.00007 -0.01547 -0.01588 1.89018 A163 1.90858 -0.00305 0.00003 -0.02176 -0.02169 1.88689 A164 1.90824 0.00074 0.00004 0.00285 0.00287 1.91111 A165 1.90953 0.00216 0.00000 0.01076 0.01071 1.92024 A166 1.91972 0.00275 -0.00011 0.01502 0.01483 1.93455 A167 1.91141 -0.00177 0.00000 -0.01035 -0.01036 1.90105 A168 1.90825 -0.00173 0.00003 -0.00873 -0.00873 1.89952 A169 1.90664 -0.00216 0.00004 -0.00968 -0.00975 1.89689 A170 2.18145 0.01517 0.00026 0.04816 0.04774 2.22919 A171 2.02012 -0.01104 -0.00021 -0.04045 -0.04093 1.97919 A172 2.07472 -0.00441 -0.00006 -0.01333 -0.01356 2.06116 A173 2.08720 -0.00350 -0.00009 -0.00830 -0.00867 2.07853 A174 2.15010 0.01419 0.00020 0.04827 0.04795 2.19805 A175 2.04153 -0.01041 -0.00010 -0.03502 -0.03573 2.00580 A176 2.07997 -0.00215 0.00002 -0.00751 -0.00753 2.07243 A177 2.11420 0.00422 0.00006 0.01413 0.01429 2.12849 A178 2.08902 -0.00207 -0.00009 -0.00662 -0.00676 2.08226 A179 2.09952 0.00020 -0.00004 0.00307 0.00304 2.10256 A180 2.08615 -0.00009 0.00006 -0.00455 -0.00459 2.08156 A181 2.09751 -0.00011 -0.00003 0.00150 0.00149 2.09899 A182 2.08089 -0.00110 -0.00005 -0.00365 -0.00364 2.07725 A183 2.12307 0.00076 0.00008 0.00027 0.00017 2.12325 A184 2.07922 0.00034 -0.00003 0.00338 0.00342 2.08264 A185 2.08094 0.00301 -0.00006 0.01169 0.01154 2.09248 A186 2.15282 -0.00385 0.00005 -0.01426 -0.01417 2.13866 A187 2.04804 0.00080 0.00000 0.00201 0.00201 2.05004 A188 1.89130 -0.00022 -0.00005 0.00507 0.00491 1.89621 A189 1.90507 0.00167 0.00002 0.00888 0.00885 1.91392 A190 1.97837 0.00072 0.00008 0.00079 0.00091 1.97928 A191 1.88105 0.00151 0.00009 0.01189 0.01183 1.89288 A192 1.88865 -0.00068 -0.00002 -0.01106 -0.01103 1.87761 A193 1.91678 -0.00293 -0.00011 -0.01478 -0.01488 1.90190 A194 1.91656 0.00167 -0.00009 0.00842 0.00829 1.92485 A195 1.90772 0.00228 0.00002 0.01227 0.01224 1.91996 A196 1.90819 0.00097 0.00001 0.00422 0.00422 1.91241 A197 1.90819 -0.00169 0.00005 -0.00747 -0.00749 1.90070 A198 1.91015 -0.00177 0.00002 -0.01087 -0.01085 1.89929 A199 1.91300 -0.00146 -0.00002 -0.00657 -0.00663 1.90637 A200 1.91854 0.00410 -0.00011 0.02140 0.02116 1.93970 A201 1.90360 0.00083 0.00008 0.00220 0.00227 1.90587 A202 1.91970 0.00248 -0.00011 0.01413 0.01389 1.93359 A203 1.90724 -0.00302 0.00004 -0.01781 -0.01777 1.88947 A204 1.90564 -0.00262 0.00007 -0.01023 -0.01039 1.89524 A205 1.90903 -0.00183 0.00002 -0.01003 -0.01001 1.89902 A206 1.88691 0.00002 -0.00007 0.00054 0.00047 1.88738 A207 1.97510 0.00172 0.00011 0.01066 0.01077 1.98587 A208 1.90884 -0.00094 0.00003 -0.00219 -0.00220 1.90664 A209 1.88036 -0.00091 0.00002 -0.00717 -0.00715 1.87321 A210 1.87767 -0.00002 0.00005 -0.00468 -0.00464 1.87303 A211 1.93173 0.00006 -0.00013 0.00199 0.00183 1.93356 A212 1.91880 0.00303 -0.00010 0.01700 0.01674 1.93554 A213 1.90467 0.00086 0.00008 0.00224 0.00231 1.90698 A214 1.92102 0.00402 -0.00013 0.02108 0.02080 1.94182 A215 1.90654 -0.00210 0.00003 -0.01133 -0.01132 1.89522 A216 1.90571 -0.00282 0.00008 -0.01103 -0.01123 1.89449 A217 1.90698 -0.00308 0.00005 -0.01839 -0.01834 1.88863 A218 1.91365 0.00149 -0.00004 0.00747 0.00740 1.92105 A219 1.91176 0.00183 0.00000 0.00917 0.00913 1.92089 A220 1.91682 0.00197 -0.00008 0.01041 0.01028 1.92710 A221 1.90890 -0.00177 0.00003 -0.00938 -0.00939 1.89951 A222 1.90543 -0.00174 0.00005 -0.00891 -0.00890 1.89653 A223 1.90721 -0.00183 0.00004 -0.00896 -0.00897 1.89823 D1 -2.78669 0.00768 0.00016 0.03714 0.03718 -2.74951 D2 1.77260 -0.00766 -0.00023 -0.03495 -0.03506 1.73753 D3 -2.74354 0.00532 -0.00001 0.01184 0.01113 -2.73241 D4 1.78680 -0.00616 -0.00032 -0.02909 -0.02871 1.75809 D5 0.78052 0.00157 -0.00010 0.01986 0.01930 0.79982 D6 -2.49361 -0.00012 -0.00017 -0.00906 -0.00977 -2.50338 D7 2.14770 0.00083 -0.00014 0.02991 0.03031 2.17801 D8 -1.12643 -0.00085 -0.00022 0.00099 0.00124 -1.12519 D9 1.27582 -0.00283 -0.00046 -0.10130 -0.10216 1.17366 D10 -1.82825 -0.00080 -0.00041 -0.06309 -0.06339 -1.89164 D11 -0.60733 -0.00665 -0.00037 -0.11800 -0.11848 -0.72581 D12 2.57178 -0.00462 -0.00032 -0.07979 -0.07971 2.49207 D13 0.84162 -0.00140 -0.00013 -0.09881 -0.09950 0.74211 D14 -2.40227 -0.00502 -0.00017 -0.16435 -0.16539 -2.56766 D15 2.16037 -0.00629 -0.00030 -0.11595 -0.11538 2.04498 D16 -1.08352 -0.00991 -0.00034 -0.18149 -0.18127 -1.26478 D17 1.18503 -0.00467 -0.00039 -0.18648 -0.18760 0.99744 D18 -1.82869 -0.00162 -0.00026 -0.13307 -0.13346 -1.96215 D19 -0.63847 -0.01297 -0.00034 -0.22965 -0.22986 -0.86833 D20 2.63100 -0.00991 -0.00021 -0.17624 -0.17572 2.45527 D21 3.10596 -0.00085 -0.00002 -0.01578 -0.01583 3.09013 D22 -0.02616 -0.00055 -0.00002 -0.01057 -0.01059 -0.03675 D23 0.10018 0.00068 0.00005 0.01346 0.01347 0.11365 D24 -3.03193 0.00098 0.00005 0.01867 0.01872 -3.01322 D25 -3.08933 0.00092 0.00001 0.01891 0.01886 -3.07047 D26 -0.01755 0.00095 -0.00004 0.01964 0.01954 0.00199 D27 -0.07696 -0.00041 -0.00005 -0.00855 -0.00858 -0.08554 D28 2.99482 -0.00039 -0.00010 -0.00782 -0.00789 2.98692 D29 3.08542 0.00016 -0.00004 0.00292 0.00287 3.08829 D30 -0.05777 -0.00041 -0.00004 -0.00627 -0.00632 -0.06410 D31 -0.06503 -0.00009 -0.00004 -0.00185 -0.00187 -0.06690 D32 3.07496 -0.00066 -0.00004 -0.01103 -0.01107 3.06390 D33 0.13506 0.00071 -0.00004 0.00796 0.00791 0.14298 D34 2.18893 -0.00055 0.00002 -0.00496 -0.00496 2.18397 D35 -1.92337 -0.00033 -0.00001 -0.00401 -0.00404 -1.92741 D36 -2.99723 0.00100 -0.00004 0.01304 0.01301 -2.98422 D37 -0.94337 -0.00026 0.00002 0.00012 0.00014 -0.94322 D38 1.22752 -0.00004 -0.00001 0.00107 0.00106 1.22858 D39 3.13349 0.00044 0.00000 0.00684 0.00687 3.14036 D40 -0.00827 -0.00038 0.00000 -0.00649 -0.00647 -0.01474 D41 -0.00971 -0.00013 0.00000 -0.00237 -0.00236 -0.01206 D42 3.13172 -0.00095 0.00001 -0.01571 -0.01570 3.11603 D43 -3.11051 0.00046 0.00002 0.00739 0.00743 -3.10308 D44 0.03222 0.00076 0.00000 0.01183 0.01184 0.04407 D45 0.03092 -0.00035 0.00003 -0.00595 -0.00591 0.02501 D46 -3.10953 -0.00006 0.00001 -0.00152 -0.00149 -3.11103 D47 0.01050 -0.00026 0.00002 -0.00409 -0.00408 0.00642 D48 -3.06349 -0.00031 0.00007 -0.00484 -0.00479 -3.06828 D49 -3.12996 0.00003 0.00001 0.00035 0.00038 -3.12958 D50 0.07924 -0.00001 0.00005 -0.00040 -0.00033 0.07891 D51 0.51540 0.00049 -0.00001 0.00630 0.00625 0.52165 D52 2.60482 -0.00018 0.00009 -0.00490 -0.00482 2.60000 D53 -1.52136 -0.00001 0.00000 0.00433 0.00435 -1.51701 D54 -2.69590 0.00048 -0.00006 0.00697 0.00688 -2.68901 D55 -0.60647 -0.00019 0.00004 -0.00423 -0.00419 -0.61066 D56 1.55053 -0.00002 -0.00005 0.00500 0.00498 1.55551 D57 -0.99840 -0.00033 0.00005 -0.00096 -0.00094 -0.99934 D58 -3.09400 -0.00005 0.00004 0.00203 0.00208 -3.09192 D59 1.09679 0.00003 0.00003 0.00288 0.00293 1.09973 D60 1.06279 0.00000 0.00001 0.00168 0.00165 1.06444 D61 -1.03282 0.00028 0.00000 0.00467 0.00467 -1.02815 D62 -3.12520 0.00036 -0.00001 0.00552 0.00552 -3.11968 D63 3.10577 -0.00006 -0.00003 -0.00123 -0.00128 3.10449 D64 1.01016 0.00022 -0.00004 0.00177 0.00174 1.01190 D65 -1.08223 0.00030 -0.00005 0.00262 0.00260 -1.07963 D66 -1.07617 0.00019 -0.00003 0.00219 0.00215 -1.07403 D67 3.11259 0.00026 -0.00003 0.00290 0.00289 3.11548 D68 1.01948 0.00010 -0.00003 0.00125 0.00122 1.02070 D69 -3.13844 -0.00099 0.00003 -0.01226 -0.01224 3.13251 D70 1.05033 -0.00092 0.00004 -0.01154 -0.01150 1.03883 D71 -1.04278 -0.00107 0.00004 -0.01319 -0.01317 -1.05595 D72 1.10538 0.00057 0.00002 0.00411 0.00412 1.10951 D73 -0.98904 0.00064 0.00002 0.00483 0.00486 -0.98417 D74 -3.08215 0.00048 0.00002 0.00318 0.00320 -3.07895 D75 -0.96576 -0.00033 -0.00001 0.00331 0.00324 -0.96252 D76 -3.05944 -0.00004 -0.00002 0.00645 0.00646 -3.05298 D77 1.13171 0.00112 -0.00006 0.01879 0.01887 1.15058 D78 1.12880 -0.00005 0.00004 0.00260 0.00248 1.13128 D79 -0.96488 0.00024 0.00002 0.00573 0.00569 -0.95919 D80 -3.05692 0.00141 -0.00002 0.01807 0.01811 -3.03881 D81 -3.10975 -0.00070 0.00003 -0.00837 -0.00842 -3.11816 D82 1.07976 -0.00041 0.00002 -0.00523 -0.00520 1.07456 D83 -1.01228 0.00075 -0.00002 0.00711 0.00722 -1.00507 D84 -1.12109 -0.00082 -0.00004 -0.00394 -0.00397 -1.12506 D85 3.06791 -0.00054 -0.00006 -0.00097 -0.00099 3.06691 D86 0.97409 -0.00081 -0.00005 -0.00383 -0.00388 0.97021 D87 3.12058 -0.00071 0.00003 -0.00638 -0.00637 3.11421 D88 1.02639 -0.00043 0.00001 -0.00340 -0.00339 1.02300 D89 -1.06743 -0.00071 0.00002 -0.00626 -0.00627 -1.07370 D90 1.07699 0.00160 0.00003 0.01582 0.01584 1.09283 D91 -1.01720 0.00188 0.00001 0.01879 0.01882 -0.99838 D92 -3.11102 0.00161 0.00002 0.01593 0.01593 -3.09509 D93 3.10817 0.00238 0.00001 0.03970 0.04094 -3.13408 D94 0.00032 0.00085 -0.00008 0.00913 0.00951 0.00983 D95 -0.07223 0.00009 -0.00005 -0.00057 -0.00057 -0.07281 D96 3.10310 -0.00144 -0.00013 -0.03114 -0.03200 3.07110 D97 -3.11271 -0.00081 0.00000 -0.02355 -0.02224 -3.13496 D98 -0.01795 -0.00165 -0.00004 -0.03875 -0.03751 -0.05546 D99 0.06447 0.00050 0.00004 0.01070 0.01035 0.07482 D100 -3.12396 -0.00034 0.00000 -0.00450 -0.00492 -3.12887 D101 -3.10815 -0.00052 0.00000 -0.00883 -0.00860 -3.11675 D102 0.03383 -0.00038 0.00003 -0.00903 -0.00866 0.02516 D103 0.00217 0.00134 0.00009 0.02100 0.02063 0.02280 D104 -3.13904 0.00149 0.00011 0.02081 0.02057 -3.11847 D105 -0.16843 0.00193 0.00004 0.05260 0.05276 -0.11567 D106 1.87872 0.00442 0.00012 0.07756 0.07784 1.95656 D107 -2.24312 0.00214 0.00006 0.05519 0.05539 -2.18772 D108 3.00624 0.00030 -0.00005 0.02213 0.02192 3.02815 D109 -1.22980 0.00279 0.00003 0.04709 0.04700 -1.18280 D110 0.93155 0.00051 -0.00002 0.02472 0.02455 0.95611 D111 -3.12789 -0.00005 0.00000 0.00103 0.00090 -3.12699 D112 0.01288 0.00051 0.00001 0.00958 0.00928 0.02216 D113 0.01408 0.00009 0.00003 0.00083 0.00084 0.01493 D114 -3.12833 0.00065 0.00004 0.00939 0.00922 -3.11910 D115 3.11733 0.00005 -0.00001 0.00106 0.00131 3.11864 D116 -0.02109 -0.00012 -0.00002 0.00037 0.00032 -0.02076 D117 -0.02508 0.00061 0.00000 0.00962 0.00969 -0.01539 D118 3.11969 0.00044 -0.00001 0.00893 0.00870 3.12839 D119 -0.01777 -0.00057 -0.00001 -0.01086 -0.01054 -0.02831 D120 -3.11450 0.00046 0.00003 0.00449 0.00512 -3.10937 D121 3.12699 -0.00074 -0.00002 -0.01153 -0.01151 3.11548 D122 0.03027 0.00029 0.00002 0.00383 0.00415 0.03442 D123 0.39955 0.00003 0.00000 -0.00165 -0.00167 0.39788 D124 2.47152 -0.00047 0.00006 -0.01159 -0.01156 2.45996 D125 -1.64129 0.00038 -0.00002 0.00549 0.00548 -1.63581 D126 -2.78856 -0.00078 -0.00004 -0.01665 -0.01669 -2.80526 D127 -0.71660 -0.00128 0.00002 -0.02659 -0.02657 -0.74318 D128 1.45378 -0.00043 -0.00006 -0.00951 -0.00954 1.44424 D129 -0.98702 -0.00079 0.00004 -0.00700 -0.00696 -0.99399 D130 -3.08018 -0.00109 0.00003 -0.00999 -0.01001 -3.09019 D131 1.11050 -0.00065 0.00002 -0.00536 -0.00534 1.10516 D132 1.06762 0.00123 0.00003 0.01674 0.01683 1.08445 D133 -1.02554 0.00093 0.00001 0.01376 0.01378 -1.01176 D134 -3.11805 0.00137 0.00001 0.01839 0.01845 -3.09959 D135 3.10453 0.00053 -0.00003 0.01155 0.01151 3.11603 D136 1.01137 0.00023 -0.00005 0.00856 0.00846 1.01983 D137 -1.08114 0.00067 -0.00005 0.01320 0.01313 -1.06801 D138 -1.09592 -0.00020 -0.00002 -0.00107 -0.00118 -1.09710 D139 3.09588 0.00034 -0.00005 0.00469 0.00461 3.10049 D140 1.00083 0.00053 -0.00006 0.00680 0.00675 1.00758 D141 3.10926 -0.00057 0.00005 -0.00867 -0.00866 3.10060 D142 1.01787 -0.00003 0.00002 -0.00291 -0.00287 1.01500 D143 -1.07719 0.00016 0.00001 -0.00080 -0.00073 -1.07792 D144 1.07646 -0.00098 0.00006 -0.01557 -0.01555 1.06092 D145 -1.01493 -0.00044 0.00003 -0.00981 -0.00975 -1.02468 D146 -3.10998 -0.00025 0.00002 -0.00771 -0.00762 -3.11760 D147 -0.98206 -0.00050 0.00002 0.00508 0.00508 -0.97698 D148 -3.07584 0.00029 -0.00001 0.01348 0.01356 -3.06229 D149 1.11483 0.00091 -0.00003 0.02014 0.02029 1.13511 D150 1.09463 -0.00017 0.00003 0.00223 0.00210 1.09673 D151 -0.99915 0.00062 -0.00001 0.01063 0.01058 -0.98858 D152 -3.09167 0.00124 -0.00003 0.01729 0.01730 -3.07436 D153 -3.13721 -0.00068 0.00002 -0.00974 -0.00985 3.13612 D154 1.05219 0.00011 -0.00002 -0.00134 -0.00138 1.05081 D155 -1.04032 0.00073 -0.00004 0.00532 0.00535 -1.03498 D156 -1.00270 -0.00183 0.00000 -0.01832 -0.01828 -1.02098 D157 -3.09691 -0.00179 0.00000 -0.01796 -0.01792 -3.11484 D158 1.09302 -0.00187 -0.00001 -0.01876 -0.01873 1.07429 D159 -3.04697 -0.00055 0.00002 -0.00935 -0.00934 -3.05630 D160 1.14200 -0.00052 0.00002 -0.00899 -0.00897 1.13303 D161 -0.95124 -0.00060 0.00002 -0.00979 -0.00979 -0.96103 D162 1.18652 0.00175 0.00002 0.01198 0.01198 1.19850 D163 -0.90770 0.00178 0.00002 0.01234 0.01234 -0.89535 D164 -3.00094 0.00170 0.00001 0.01154 0.01153 -2.98941 D165 3.13719 -0.00153 0.00002 -0.02983 -0.03003 3.10716 D166 -0.01660 -0.00140 -0.00002 -0.02673 -0.02692 -0.04352 D167 0.09975 0.00196 0.00006 0.03648 0.03640 0.13615 D168 -3.05404 0.00209 0.00001 0.03958 0.03951 -3.01452 D169 -3.13441 0.00183 -0.00001 0.03971 0.03925 -3.09516 D170 -0.05378 -0.00023 -0.00007 -0.00014 -0.00059 -0.05436 D171 -0.09408 -0.00124 -0.00005 -0.02371 -0.02360 -0.11768 D172 2.98655 -0.00330 -0.00010 -0.06355 -0.06344 2.92312 D173 3.11044 -0.00059 -0.00003 -0.00993 -0.01002 3.10042 D174 -0.03277 -0.00142 -0.00002 -0.02411 -0.02427 -0.05704 D175 -0.01983 -0.00076 0.00001 -0.01298 -0.01304 -0.03287 D176 3.12014 -0.00159 0.00002 -0.02716 -0.02729 3.09285 D177 0.11792 0.00119 -0.00001 0.02019 0.02018 0.13810 D178 2.18297 0.00013 0.00007 0.00906 0.00911 2.19208 D179 -1.94744 0.00040 0.00001 0.01094 0.01093 -1.93651 D180 -3.03566 0.00134 -0.00005 0.02334 0.02331 -3.01235 D181 -0.97062 0.00028 0.00003 0.01220 0.01224 -0.95837 D182 1.18216 0.00055 -0.00003 0.01409 0.01406 1.19622 D183 3.10198 0.00113 -0.00002 0.01937 0.01939 3.12137 D184 -0.03965 -0.00017 -0.00002 -0.00198 -0.00200 -0.04165 D185 -0.04124 0.00030 -0.00002 0.00514 0.00508 -0.03615 D186 3.10032 -0.00100 -0.00002 -0.01620 -0.01631 3.08401 D187 -3.09804 0.00108 0.00004 0.01840 0.01845 -3.07959 D188 0.04558 0.00089 0.00003 0.01524 0.01535 0.06093 D189 0.04351 -0.00022 0.00004 -0.00292 -0.00291 0.04061 D190 -3.09605 -0.00041 0.00003 -0.00608 -0.00601 -3.10206 D191 0.02096 -0.00004 0.00001 -0.00201 -0.00202 0.01894 D192 -3.06111 0.00199 0.00007 0.03695 0.03697 -3.02414 D193 -3.11860 -0.00022 0.00000 -0.00514 -0.00514 -3.12374 D194 0.08251 0.00181 0.00006 0.03382 0.03386 0.11637 D195 0.65366 0.00228 0.00002 0.05904 0.05897 0.71263 D196 2.75083 0.00419 0.00011 0.06986 0.06995 2.82078 D197 -1.39673 0.00243 0.00002 0.06976 0.06976 -1.32697 D198 -2.54918 0.00018 -0.00005 0.01902 0.01897 -2.53021 D199 -0.45201 0.00209 0.00004 0.02984 0.02995 -0.42206 D200 1.68362 0.00033 -0.00004 0.02974 0.02976 1.71337 D201 -0.96125 -0.00017 0.00003 -0.00064 -0.00063 -0.96189 D202 -3.05614 -0.00018 0.00002 -0.00072 -0.00070 -3.05684 D203 1.13373 0.00010 0.00000 0.00226 0.00230 1.13602 D204 1.11141 0.00023 0.00001 0.00337 0.00335 1.11476 D205 -0.98347 0.00021 0.00000 0.00329 0.00328 -0.98019 D206 -3.07679 0.00049 -0.00001 0.00627 0.00628 -3.07051 D207 -3.12381 -0.00021 0.00001 -0.00328 -0.00329 -3.12709 D208 1.06449 -0.00023 0.00000 -0.00336 -0.00336 1.06114 D209 -1.02883 0.00005 -0.00001 -0.00038 -0.00035 -1.02918 D210 -1.17133 0.00048 -0.00005 0.00730 0.00724 -1.16409 D211 3.02015 0.00058 -0.00006 0.00841 0.00837 3.02852 D212 0.92403 0.00026 -0.00005 0.00506 0.00500 0.92903 D213 3.04235 -0.00077 0.00003 -0.00736 -0.00734 3.03501 D214 0.95064 -0.00067 0.00003 -0.00625 -0.00620 0.94443 D215 -1.14547 -0.00098 0.00003 -0.00960 -0.00958 -1.15505 D216 0.99808 0.00073 -0.00001 0.00951 0.00950 1.00757 D217 -1.09363 0.00083 -0.00002 0.01062 0.01063 -1.08300 D218 3.09344 0.00051 -0.00001 0.00727 0.00725 3.10069 D219 -0.92294 -0.00092 -0.00001 -0.00038 -0.00053 -0.92347 D220 -3.01691 -0.00140 -0.00001 -0.00543 -0.00551 -3.02242 D221 1.17506 0.00037 -0.00005 0.01332 0.01337 1.18843 D222 1.17727 0.00095 0.00004 0.01343 0.01332 1.19059 D223 -0.91670 0.00046 0.00004 0.00839 0.00833 -0.90836 D224 -3.00791 0.00223 0.00000 0.02714 0.02722 -2.98070 D225 -3.05759 -0.00015 0.00003 -0.00485 -0.00482 -3.06242 D226 1.13163 -0.00064 0.00003 -0.00989 -0.00981 1.12182 D227 -0.95959 0.00114 -0.00001 0.00886 0.00907 -0.95052 D228 -1.15178 -0.00233 -0.00002 -0.01258 -0.01259 -1.16438 D229 3.03819 -0.00192 -0.00004 -0.00821 -0.00821 3.02997 D230 0.94379 -0.00231 -0.00003 -0.01228 -0.01232 0.93147 D231 3.07778 -0.00030 0.00002 -0.00130 -0.00129 3.07649 D232 0.98456 0.00011 0.00000 0.00307 0.00309 0.98766 D233 -1.10983 -0.00027 0.00001 -0.00100 -0.00101 -1.11084 D234 1.02962 0.00267 0.00000 0.02111 0.02110 1.05072 D235 -1.06360 0.00307 -0.00002 0.02548 0.02548 -1.03812 D236 3.12519 0.00269 -0.00001 0.02141 0.02138 -3.13662 D237 -3.02410 0.00219 0.00011 0.03243 0.03385 -2.99025 D238 0.22077 -0.00040 0.00005 -0.02392 -0.02383 0.19694 D239 -0.01406 -0.00133 -0.00003 -0.02413 -0.02404 -0.03810 D240 -3.05237 -0.00393 -0.00009 -0.08049 -0.08172 -3.13410 D241 3.02829 0.00095 -0.00008 -0.00313 -0.00204 3.02625 D242 -0.17133 0.00020 -0.00009 -0.01481 -0.01378 -0.18511 D243 0.00629 0.00223 0.00001 0.04185 0.04138 0.04768 D244 3.08986 0.00149 0.00000 0.03017 0.02964 3.11950 D245 -3.12721 -0.00059 -0.00001 -0.00756 -0.00708 -3.13429 D246 0.01426 -0.00027 0.00002 -0.00631 -0.00573 0.00852 D247 -0.08257 0.00327 0.00006 0.05013 0.04917 -0.03340 D248 3.05889 0.00358 0.00009 0.05137 0.05052 3.10941 D249 -0.28067 0.00265 0.00005 0.07167 0.07195 -0.20872 D250 1.76342 0.00526 0.00014 0.09358 0.09396 1.85738 D251 -2.37737 0.00320 0.00007 0.08160 0.08189 -2.29548 D252 2.96168 -0.00021 -0.00001 0.01537 0.01512 2.97681 D253 -1.27741 0.00239 0.00008 0.03728 0.03713 -1.24028 D254 0.86498 0.00033 0.00001 0.02530 0.02506 0.89005 D255 3.13716 0.00015 -0.00001 0.00439 0.00417 3.14134 D256 -0.00631 0.00105 0.00001 0.01923 0.01880 0.01250 D257 -0.00456 0.00046 0.00003 0.00564 0.00553 0.00097 D258 3.13516 0.00136 0.00005 0.02048 0.02015 -3.12787 D259 3.13950 -0.00057 -0.00002 -0.01161 -0.01140 3.12810 D260 -0.00176 -0.00018 -0.00003 -0.00087 -0.00099 -0.00275 D261 -0.00397 0.00032 0.00000 0.00321 0.00320 -0.00077 D262 3.13796 0.00071 -0.00001 0.01395 0.01361 -3.13162 D263 0.00163 -0.00150 0.00002 -0.02988 -0.02955 -0.02792 D264 -3.08540 -0.00064 0.00003 -0.01833 -0.01783 -3.10323 D265 -3.13963 -0.00111 0.00000 -0.01914 -0.01911 3.12445 D266 0.05653 -0.00025 0.00001 -0.00759 -0.00739 0.04914 D267 0.32077 0.00093 -0.00005 0.02236 0.02229 0.34306 D268 2.40204 0.00087 -0.00001 0.02032 0.02030 2.42234 D269 -1.71889 0.00146 -0.00008 0.02883 0.02875 -1.69014 D270 -2.87783 0.00027 -0.00007 0.01120 0.01113 -2.86670 D271 -0.79656 0.00021 -0.00003 0.00916 0.00914 -0.78742 D272 1.36570 0.00080 -0.00010 0.01767 0.01759 1.38328 D273 -0.93212 0.00001 0.00003 0.00096 0.00097 -0.93115 D274 -3.02536 -0.00034 0.00002 -0.00261 -0.00265 -3.02800 D275 1.16381 -0.00053 0.00001 -0.00459 -0.00464 1.15917 D276 1.11845 0.00151 0.00003 0.01844 0.01856 1.13701 D277 -0.97478 0.00116 0.00002 0.01487 0.01494 -0.95984 D278 -3.06880 0.00096 0.00001 0.01289 0.01295 -3.05585 D279 -3.11094 -0.00005 0.00000 0.00389 0.00389 -3.10705 D280 1.07902 -0.00040 -0.00002 0.00032 0.00028 1.07929 D281 -1.01500 -0.00059 -0.00002 -0.00166 -0.00171 -1.01672 D282 -1.16927 -0.00078 0.00001 -0.00590 -0.00597 -1.17524 D283 3.02317 -0.00008 -0.00003 0.00158 0.00154 3.02471 D284 0.92953 0.00014 -0.00004 0.00391 0.00392 0.93345 D285 3.01571 -0.00050 0.00004 -0.00514 -0.00511 3.01060 D286 0.92496 0.00021 0.00001 0.00234 0.00240 0.92736 D287 -1.16867 0.00042 0.00000 0.00467 0.00477 -1.16390 D288 0.96664 -0.00029 0.00001 -0.00479 -0.00487 0.96177 D289 -1.12411 0.00041 -0.00002 0.00269 0.00264 -1.12147 D290 3.06544 0.00063 -0.00004 0.00502 0.00501 3.07046 D291 -0.92565 -0.00032 0.00003 0.00212 0.00210 -0.92354 D292 -3.01634 -0.00012 0.00001 0.00429 0.00432 -3.01202 D293 1.17425 0.00067 -0.00001 0.01261 0.01269 1.18694 D294 1.15938 0.00014 0.00002 0.00446 0.00440 1.16379 D295 -0.93131 0.00034 0.00000 0.00663 0.00662 -0.92469 D296 -3.02390 0.00113 -0.00003 0.01495 0.01499 -3.00891 D297 -3.07531 -0.00038 0.00002 -0.00431 -0.00437 -3.07968 D298 1.11718 -0.00018 -0.00001 -0.00214 -0.00216 1.11502 D299 -0.97541 0.00060 -0.00003 0.00618 0.00621 -0.96920 D300 -1.03448 -0.00083 -0.00003 -0.00834 -0.00836 -1.04284 D301 -3.12929 -0.00071 -0.00004 -0.00709 -0.00711 -3.13640 D302 1.05920 -0.00082 -0.00004 -0.00820 -0.00823 1.05097 D303 -3.07997 -0.00033 0.00002 -0.00519 -0.00518 -3.08515 D304 1.10840 -0.00022 0.00001 -0.00394 -0.00393 1.10448 D305 -0.98629 -0.00032 0.00001 -0.00505 -0.00505 -0.99134 D306 1.15307 0.00074 0.00005 0.00510 0.00514 1.15821 D307 -0.94174 0.00086 0.00004 0.00635 0.00639 -0.93535 D308 -3.03644 0.00075 0.00004 0.00524 0.00527 -3.03117 Item Value Threshold Converged? Maximum Force 0.021193 0.000450 NO RMS Force 0.003127 0.000300 NO Maximum Displacement 1.633103 0.001800 NO RMS Displacement 0.402058 0.001200 NO Predicted change in Energy=-2.689411D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 12:19:41 2017, MaxMem= 2147483648 cpu: 132.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.01D-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 0.018749 -0.023642 -1.145616 2 33 0 -1.821366 -0.076256 0.827916 3 33 0 1.903799 0.018899 0.786536 4 6 0 -3.580818 -0.828970 0.217039 5 6 0 -3.675212 -2.014329 -0.558509 6 6 0 -4.946084 -2.510508 -0.893480 7 1 0 -5.021554 -3.397637 -1.534944 8 6 0 -6.106806 -1.908203 -0.418648 9 1 0 -7.091234 -2.310109 -0.692569 10 6 0 -6.009034 -0.799877 0.421010 11 1 0 -6.927208 -0.353755 0.819964 12 6 0 -4.764372 -0.245394 0.756552 13 6 0 -2.472687 -2.819797 -1.052663 14 1 0 -1.568228 -2.413900 -0.587784 15 6 0 -2.555671 -4.301275 -0.620004 16 1 0 -2.633578 -4.377737 0.474867 17 1 0 -1.649466 -4.828593 -0.951890 18 1 0 -3.433947 -4.789000 -1.068666 19 6 0 -2.309586 -2.707960 -2.585928 20 1 0 -3.198657 -3.116135 -3.091605 21 1 0 -1.422486 -3.274534 -2.909710 22 1 0 -2.186353 -1.657861 -2.889293 23 6 0 -4.716157 0.912525 1.761614 24 1 0 -3.814443 1.501483 1.561641 25 6 0 -5.907616 1.892712 1.690903 26 1 0 -6.026019 2.298125 0.674846 27 1 0 -5.727621 2.726968 2.385293 28 1 0 -6.847210 1.401180 1.983544 29 6 0 -4.591558 0.330927 3.191244 30 1 0 -5.496246 -0.246406 3.438742 31 1 0 -4.478292 1.146863 3.923148 32 1 0 -3.716568 -0.332133 3.263155 33 6 0 -1.709692 1.869160 0.181923 34 6 0 -2.102748 2.412243 -1.090248 35 6 0 -1.924815 3.789841 -1.319296 36 1 0 -2.246284 4.209149 -2.280847 37 6 0 -1.357259 4.627643 -0.368993 38 1 0 -1.244036 5.700704 -0.571413 39 6 0 -0.923502 4.090842 0.843094 40 1 0 -0.456488 4.752919 1.580764 41 6 0 -1.071107 2.729670 1.130493 42 6 0 -2.713617 1.644621 -2.260408 43 1 0 -2.700121 0.578286 -2.024118 44 6 0 -4.182548 2.065640 -2.493450 45 1 0 -4.780692 1.917811 -1.588592 46 1 0 -4.617820 1.463664 -3.305223 47 1 0 -4.222485 3.129580 -2.776538 48 6 0 -1.918355 1.836203 -3.573843 49 1 0 -1.928710 2.889491 -3.891809 50 1 0 -2.378327 1.229111 -4.368232 51 1 0 -0.871859 1.520977 -3.445927 52 6 0 -0.613401 2.209531 2.496061 53 1 0 -0.480978 1.125492 2.411821 54 6 0 0.738687 2.780708 2.974728 55 1 0 1.522826 2.589576 2.228654 56 1 0 1.021353 2.290998 3.918372 57 1 0 0.681705 3.864327 3.154179 58 6 0 -1.727128 2.463255 3.538722 59 1 0 -1.955815 3.539334 3.592909 60 1 0 -1.400169 2.118400 4.532619 61 1 0 -2.640974 1.919495 3.258091 62 6 0 3.636354 0.810348 0.124125 63 6 0 3.664931 1.970608 -0.695662 64 6 0 4.908767 2.494663 -1.088193 65 1 0 4.933524 3.367433 -1.753256 66 6 0 6.103281 1.943530 -0.637854 67 1 0 7.065070 2.355809 -0.971271 68 6 0 6.070109 0.878313 0.261727 69 1 0 7.015418 0.489452 0.656003 70 6 0 4.857378 0.302579 0.667404 71 6 0 2.429596 2.709497 -1.208994 72 1 0 1.539820 2.287958 -0.730469 73 6 0 2.464102 4.210870 -0.840363 74 1 0 2.589145 4.342610 0.244375 75 1 0 1.521090 4.684512 -1.150752 76 1 0 3.299291 4.712571 -1.351744 77 6 0 2.274239 2.541678 -2.739908 78 1 0 3.100508 3.052372 -3.258446 79 1 0 1.320220 2.981845 -3.069641 80 1 0 2.290072 1.478273 -3.020456 81 6 0 4.863106 -0.762651 1.775653 82 1 0 4.081598 -1.497156 1.546752 83 6 0 6.189416 -1.538553 1.966172 84 1 0 6.549258 -1.980765 1.026563 85 1 0 6.030260 -2.346770 2.695524 86 1 0 6.973808 -0.874017 2.357847 87 6 0 4.498160 -0.082813 3.121107 88 1 0 5.300590 0.613439 3.410646 89 1 0 4.383767 -0.843979 3.909575 90 1 0 3.556289 0.477768 3.033362 91 6 0 1.702845 -1.874494 0.012959 92 6 0 1.846955 -2.286543 -1.363996 93 6 0 1.490128 -3.599911 -1.726705 94 1 0 1.608356 -3.908723 -2.771984 95 6 0 0.994568 -4.507722 -0.802506 96 1 0 0.723774 -5.525682 -1.112118 97 6 0 0.829062 -4.109157 0.522839 98 1 0 0.425087 -4.825952 1.247177 99 6 0 1.153334 -2.816288 0.946413 100 6 0 2.416417 -1.436270 -2.500438 101 1 0 2.498397 -0.403826 -2.156408 102 6 0 3.827085 -1.941460 -2.870274 103 1 0 4.459741 -1.983012 -1.980783 104 1 0 4.288818 -1.264530 -3.604851 105 1 0 3.755516 -2.951843 -3.302957 106 6 0 1.533331 -1.436832 -3.770021 107 1 0 1.519862 -2.430024 -4.243558 108 1 0 1.940288 -0.715074 -4.494218 109 1 0 0.499117 -1.150237 -3.526504 110 6 0 0.982286 -2.497320 2.432407 111 1 0 0.998266 -1.408192 2.551572 112 6 0 -0.349568 -3.006408 3.030050 113 1 0 -1.205067 -2.656010 2.436032 114 1 0 -0.455850 -2.625376 4.056584 115 1 0 -0.375912 -4.106188 3.066901 116 6 0 2.188344 -3.064081 3.217519 117 1 0 2.249429 -4.155169 3.080525 118 1 0 2.076105 -2.846234 4.291555 119 1 0 3.125725 -2.611319 2.860612 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0721104 0.0450380 0.0402249 Leave Link 202 at Wed Mar 8 12:19:42 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9574.5370013762 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= -0.3347187317 Hartrees. Nuclear repulsion after empirical dispersion term = 9574.2022826445 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 12:19:42 2017, MaxMem= 2147483648 cpu: 0.8 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135581 LenP2D= 281182. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 4.14D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.74D-07 NDBF= 7214 NBFD= 7214 NRank= 7152 NBFDU= 7152 S*AI*S= 14.7341602373 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= 1535 1536 1536 1536 1536 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 12:29:13 2017, MaxMem= 2147483648 cpu: 3186.3 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 12:29:14 2017, MaxMem= 2147483648 cpu: 2.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999367 -0.008363 -0.009870 0.033154 Ang= -4.08 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.72817628945 Leave Link 401 at Wed Mar 8 12:30:00 2017, MaxMem= 2147483648 cpu: 258.4 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 740000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.27061157398 DIIS: error= 7.28D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.27061157398 IErMin= 1 ErrMin= 7.28D-03 ErrMax= 7.28D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.17D-01 BMatP= 2.17D-01 IDIUse=3 WtCom= 9.27D-01 WtEn= 7.28D-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=5.14D-04 MaxDP=3.14D-02 OVMax= 7.72D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 5.13D-04 CP: 9.92D-01 E= -6346.62319320867 Delta-E= -0.352581634696 Rises=F Damp=F DIIS: error= 1.23D-03 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.62319320867 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 1.23D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.04D-03 BMatP= 2.17D-01 IDIUse=3 WtCom= 9.88D-01 WtEn= 1.23D-02 Coeff-Com: 0.206D-01 0.979D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.203D-01 0.980D+00 Gap= 0.078 Goal= None Shift= 0.000 RMSDP=2.04D-04 MaxDP=3.50D-02 DE=-3.53D-01 OVMax= 6.35D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 2.01D-04 CP: 9.94D-01 9.32D-01 E= -6346.59522580442 Delta-E= 0.027967404256 Rises=F Damp=F DIIS: error= 3.45D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.62319320867 IErMin= 2 ErrMin= 1.23D-03 ErrMax= 3.45D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-02 BMatP= 4.04D-03 IDIUse=3 WtCom= 1.46D-01 WtEn= 8.54D-01 Coeff-Com: -0.138D-03 0.730D+00 0.270D+00 Coeff-En: 0.000D+00 0.813D+00 0.187D+00 Coeff: -0.200D-04 0.801D+00 0.199D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.04D-04 MaxDP=1.62D-02 DE= 2.80D-02 OVMax= 3.68D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.14D-05 CP: 9.93D-01 9.66D-01 5.15D-01 E= -6346.62621321805 Delta-E= -0.030987413633 Rises=F Damp=F DIIS: error= 7.07D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.62621321805 IErMin= 4 ErrMin= 7.07D-04 ErrMax= 7.07D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-03 BMatP= 4.04D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 7.07D-03 Coeff-Com: -0.139D-02 0.414D+00 0.303D-01 0.557D+00 Coeff-En: 0.000D+00 0.317D+00 0.000D+00 0.683D+00 Coeff: -0.138D-02 0.413D+00 0.300D-01 0.558D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.87D-05 MaxDP=7.23D-03 DE=-3.10D-02 OVMax= 9.54D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.20D-05 CP: 9.93D-01 9.79D-01 3.43D-01 6.73D-01 E= -6346.62791054849 Delta-E= -0.001697330434 Rises=F Damp=F DIIS: error= 1.60D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.62791054849 IErMin= 5 ErrMin= 1.60D-04 ErrMax= 1.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.76D-05 BMatP= 1.56D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.60D-03 Coeff-Com: -0.762D-03 0.191D+00-0.846D-02 0.354D+00 0.464D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.761D-03 0.191D+00-0.845D-02 0.353D+00 0.465D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.71D-06 MaxDP=9.57D-04 DE=-1.70D-03 OVMax= 2.60D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.62887206630 Delta-E= -0.000961517813 Rises=F Damp=F DIIS: error= 7.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.62887206630 IErMin= 1 ErrMin= 7.02D-05 ErrMax= 7.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.15D-05 BMatP= 2.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.71D-06 MaxDP=9.57D-04 DE=-9.62D-04 OVMax= 3.96D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.94D-05 CP: 1.00D+00 E= -6346.62876646727 Delta-E= 0.000105599025 Rises=F Damp=F DIIS: error= 2.22D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.62887206630 IErMin= 1 ErrMin= 7.02D-05 ErrMax= 2.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-04 BMatP= 2.15D-05 IDIUse=3 WtCom= 4.02D-01 WtEn= 5.98D-01 Coeff-Com: 0.717D+00 0.283D+00 Coeff-En: 0.798D+00 0.202D+00 Coeff: 0.766D+00 0.234D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.78D-06 MaxDP=7.06D-04 DE= 1.06D-04 OVMax= 2.41D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 6.08D-06 CP: 1.00D+00 8.98D-01 E= -6346.62889730149 Delta-E= -0.000130834214 Rises=F Damp=F DIIS: error= 1.48D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.62889730149 IErMin= 3 ErrMin= 1.48D-05 ErrMax= 1.48D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-06 BMatP= 2.15D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.167D+00 0.175D-01 0.815D+00 Coeff: 0.167D+00 0.175D-01 0.815D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=4.40D-04 DE=-1.31D-04 OVMax= 6.70D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.12D-06 CP: 1.00D+00 8.88D-01 1.13D+00 E= -6346.62889605372 Delta-E= 0.000001247769 Rises=F Damp=F DIIS: error= 2.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -6346.62889730149 IErMin= 3 ErrMin= 1.48D-05 ErrMax= 2.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.49D-06 BMatP= 1.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.161D-01-0.304D-01 0.624D+00 0.391D+00 Coeff: 0.161D-01-0.304D-01 0.624D+00 0.391D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.25D-06 MaxDP=2.09D-04 DE= 1.25D-06 OVMax= 4.89D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 9.80D-07 CP: 1.00D+00 8.87D-01 1.17D+00 6.50D-01 E= -6346.62889848823 Delta-E= -0.000002434512 Rises=F Damp=F DIIS: error= 1.15D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.62889848823 IErMin= 5 ErrMin= 1.15D-05 ErrMax= 1.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-07 BMatP= 1.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-02-0.230D-01 0.364D+00 0.288D+00 0.375D+00 Coeff: -0.469D-02-0.230D-01 0.364D+00 0.288D+00 0.375D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.85D-07 MaxDP=1.24D-04 DE=-2.43D-06 OVMax= 1.80D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 2.70D-07 CP: 1.00D+00 8.94D-01 1.14D+00 6.15D-01 5.62D-01 E= -6346.62889880915 Delta-E= -0.000000320917 Rises=F Damp=F DIIS: error= 2.68D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.62889880915 IErMin= 6 ErrMin= 2.68D-06 ErrMax= 2.68D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-08 BMatP= 2.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.469D-02-0.135D-01 0.203D+00 0.167D+00 0.258D+00 0.390D+00 Coeff: -0.469D-02-0.135D-01 0.203D+00 0.167D+00 0.258D+00 0.390D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.29D-07 MaxDP=2.05D-05 DE=-3.21D-07 OVMax= 4.69D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 8.95D-01 1.14D+00 6.01D-01 5.42D-01 CP: 7.48D-01 E= -6346.62889882954 Delta-E= -0.000000020389 Rises=F Damp=F DIIS: error= 4.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.62889882954 IErMin= 7 ErrMin= 4.29D-07 ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.05D-09 BMatP= 1.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.165D-02-0.420D-02 0.612D-01 0.523D-01 0.935D-01 0.221D+00 Coeff-Com: 0.578D+00 Coeff: -0.165D-02-0.420D-02 0.612D-01 0.523D-01 0.935D-01 0.221D+00 Coeff: 0.578D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.41D-08 MaxDP=6.03D-06 DE=-2.04D-08 OVMax= 1.63D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 3.19D-08 CP: 1.00D+00 8.95D-01 1.14D+00 5.97D-01 5.40D-01 CP: 7.85D-01 7.87D-01 E= -6346.62889883233 Delta-E= -0.000000002792 Rises=F Damp=F DIIS: error= 4.27D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.62889883233 IErMin= 8 ErrMin= 4.27D-07 ErrMax= 4.27D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.38D-10 BMatP= 1.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.703D-03-0.154D-02 0.215D-01 0.188D-01 0.381D-01 0.114D+00 Coeff-Com: 0.428D+00 0.382D+00 Coeff: -0.703D-03-0.154D-02 0.215D-01 0.188D-01 0.381D-01 0.114D+00 Coeff: 0.428D+00 0.382D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.95D-08 MaxDP=2.56D-06 DE=-2.79D-09 OVMax= 8.23D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.27D-08 CP: 1.00D+00 8.95D-01 1.14D+00 5.99D-01 5.43D-01 CP: 7.67D-01 8.41D-01 6.86D-01 E= -6346.62889883347 Delta-E= -0.000000001139 Rises=F Damp=F DIIS: error= 1.65D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.62889883347 IErMin= 9 ErrMin= 1.65D-07 ErrMax= 1.65D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.63D-11 BMatP= 4.38D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-03-0.471D-03 0.604D-02 0.567D-02 0.136D-01 0.494D-01 Coeff-Com: 0.221D+00 0.277D+00 0.427D+00 Coeff: -0.255D-03-0.471D-03 0.604D-02 0.567D-02 0.136D-01 0.494D-01 Coeff: 0.221D+00 0.277D+00 0.427D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.98D-09 MaxDP=6.44D-07 DE=-1.14D-09 OVMax= 2.53D-06 SCF Done: E(RB97D) = -6346.62889883 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0027 KE= 6.329380459630D+03 PE=-3.419053144670D+04 EE= 1.194031980559D+04 Leave Link 502 at Wed Mar 8 12:41:34 2017, MaxMem= 2147483648 cpu: 3858.3 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135581 LenP2D= 281182. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 12:41:44 2017, MaxMem= 2147483648 cpu: 55.8 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 12:41:44 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 12:43:24 2017, MaxMem= 2147483648 cpu: 554.2 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.81371401D-01-1.33723404D-01-5.96003424D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.011873777 0.000606646 0.007002772 2 33 0.002961591 -0.005015774 0.000100592 3 33 -0.000841652 -0.000070551 -0.004113748 4 6 -0.001467780 0.000738592 -0.003823201 5 6 0.000333670 0.000201674 -0.000861794 6 6 0.000925130 -0.003847525 -0.000510709 7 1 -0.002343531 0.004625411 0.001874662 8 6 -0.001996187 -0.004840628 -0.001084432 9 1 0.002698891 0.004842119 0.000245911 10 6 -0.004859880 0.001255083 0.001360208 11 1 0.005113562 0.000645019 -0.001445913 12 6 -0.002181678 0.000079571 -0.002935205 13 6 -0.000080627 0.001424159 -0.001418739 14 1 0.000715995 -0.000072889 -0.000332596 15 6 -0.001105486 0.000937952 -0.001287849 16 1 0.000647716 -0.001026240 -0.001616906 17 1 -0.002401375 -0.000606048 0.001100158 18 1 0.001401961 0.001083832 0.000954810 19 6 0.000654088 0.000637652 0.002377582 20 1 0.000847232 0.001675216 -0.000462521 21 1 -0.001940331 -0.000086877 -0.000388311 22 1 0.000513169 -0.001062174 0.000491007 23 6 -0.000632389 -0.001710571 0.000467447 24 1 -0.001136428 -0.000720144 -0.000533371 25 6 0.003191653 -0.000654178 -0.001208135 26 1 -0.000114501 0.000058677 0.001627246 27 1 0.000038824 -0.001580640 -0.000503277 28 1 -0.000360100 0.001752445 -0.000544723 29 6 -0.000630825 -0.001316510 -0.000806674 30 1 0.000851280 0.001376991 -0.000477435 31 1 0.000303724 -0.002833365 0.000563608 32 1 -0.002237597 0.000117516 0.000282857 33 6 -0.001421397 -0.001825381 -0.002918133 34 6 -0.000322950 0.004164501 0.001786438 35 6 -0.002406983 0.001095796 -0.003492514 36 1 0.001894294 0.001388277 0.005550498 37 6 -0.002628916 0.003051143 -0.002248129 38 1 0.002881752 -0.003973347 0.002640405 39 6 0.000748894 0.004711415 0.002676783 40 1 0.000740191 -0.004898345 -0.001132538 41 6 0.001001935 -0.000525702 0.000702894 42 6 -0.001158388 -0.002781957 0.002065215 43 1 -0.000557089 -0.003089114 0.003769911 44 6 0.001624494 -0.000003091 0.000700650 45 1 -0.000442758 -0.000348859 0.001150194 46 1 -0.000893344 0.001382566 0.000363956 47 1 0.000382270 -0.002275669 0.001194592 48 6 0.000317910 0.000156071 0.001330962 49 1 0.001320134 -0.001953922 0.000174653 50 1 0.000405582 0.001573385 0.000057123 51 1 -0.002219254 -0.000604719 -0.002147522 52 6 -0.001531214 0.005041953 -0.000119682 53 1 -0.000309988 0.002388884 0.000924546 54 6 -0.002228971 -0.002102625 -0.002342960 55 1 -0.000752638 0.000921821 0.001380050 56 1 -0.000200195 0.000290620 -0.001769647 57 1 0.001048093 -0.000113938 0.000782426 58 6 0.001510913 -0.001057211 -0.001257810 59 1 0.001002230 -0.000868300 0.001059446 60 1 -0.001230582 -0.000814653 -0.001105013 61 1 0.001738314 0.006104816 0.000007268 62 6 -0.000301840 -0.001468234 -0.003104906 63 6 0.002285275 -0.001926137 -0.000952865 64 6 -0.000414049 0.003425435 -0.003347266 65 1 0.002443818 -0.002612792 0.004564243 66 6 0.001673440 0.003197248 -0.003599720 67 1 -0.003229458 -0.003451754 0.003270775 68 6 0.005044834 0.000188752 0.002503112 69 1 -0.004436102 -0.002313355 -0.001233254 70 6 0.000382659 -0.000757613 0.000462417 71 6 0.000249835 -0.000300786 -0.001260997 72 1 0.000278261 0.001915545 -0.000537651 73 6 0.000661036 -0.001957129 0.000696615 74 1 -0.000416922 -0.000653603 -0.001633716 75 1 0.001464247 0.001021608 0.000586697 76 1 -0.001820913 -0.000232739 0.001194048 77 6 -0.000949716 0.000080516 0.002784014 78 1 -0.000387231 -0.001823636 0.000639142 79 1 0.001965596 0.000370158 -0.000335818 80 1 -0.001988244 0.001497651 -0.001439824 81 6 0.000958178 0.002881273 -0.000312747 82 1 0.000654183 0.000300657 -0.001980993 83 6 -0.003626288 -0.001647989 -0.003151876 84 1 -0.000846982 -0.000077184 0.000222417 85 1 -0.000240048 0.001161084 -0.001275488 86 1 0.000528863 -0.001319874 0.000403628 87 6 -0.000512277 -0.001237710 -0.000366366 88 1 -0.000502443 -0.001539535 0.000232941 89 1 -0.000674327 0.001395318 -0.001417043 90 1 0.002424789 0.000975101 0.001747486 91 6 0.002208790 -0.001707871 -0.000471862 92 6 -0.001796388 -0.001019951 0.003224241 93 6 0.001920698 -0.004347406 -0.001740300 94 1 -0.001371055 0.002560571 0.005082380 95 6 0.002515694 -0.003897491 -0.001414191 96 1 -0.001906981 0.005506277 -0.000520943 97 6 -0.000589259 -0.001510495 0.005075295 98 1 0.000068849 0.003110402 -0.004710754 99 6 0.000269736 0.000492565 -0.000500426 100 6 0.005904462 -0.000329971 -0.001377650 101 1 0.002827792 0.005253221 0.000946802 102 6 -0.001645829 0.001705712 -0.000652152 103 1 0.001997622 0.002242305 0.001138344 104 1 0.000875060 -0.001299309 0.001083126 105 1 -0.000245140 0.002603637 -0.000152570 106 6 0.002109940 -0.000858563 -0.001331457 107 1 -0.001170918 0.002011378 -0.000958820 108 1 -0.000131786 -0.001333464 0.001092476 109 1 0.004293401 -0.001573761 -0.004688608 110 6 -0.000237105 -0.002175938 0.002601931 111 1 0.000254703 -0.001742637 0.001347825 112 6 0.001671597 0.000579352 -0.002571297 113 1 0.000648199 0.000763492 0.000857455 114 1 0.000587446 -0.001310813 -0.000875789 115 1 -0.001506659 0.001127276 0.000589061 116 6 -0.000929574 0.000485096 -0.000831500 117 1 -0.000723426 0.001545102 0.000227981 118 1 0.001151984 -0.000475994 -0.001404684 119 1 -0.001026707 -0.003141857 0.003701697 ------------------------------------------------------------------- Cartesian Forces: Max 0.011873777 RMS 0.002141798 Leave Link 716 at Wed Mar 8 12:43:24 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.042167941 RMS 0.005280545 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 = .52805D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 DE= 2.30D-02 DEPred=-2.69D-02 R=-8.56D-01 Trust test=-8.56D-01 RLast= 6.79D-01 DXMaxT set to 2.52D-01 ITU= -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.77070. Iteration 1 RMS(Cart)= 0.27079898 RMS(Int)= 0.00703984 Iteration 2 RMS(Cart)= 0.04479015 RMS(Int)= 0.00016772 Iteration 3 RMS(Cart)= 0.00053787 RMS(Int)= 0.00003878 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00003878 ITry= 1 IFail=0 DXMaxC= 1.27D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.10003 0.00304 -0.04640 0.00000 -0.04640 5.05363 R2 5.10171 0.00193 -0.03782 0.00000 -0.03782 5.06389 R3 3.79615 0.00196 -0.01936 0.00000 -0.01936 3.77679 R4 3.87943 -0.00186 -0.04160 0.00000 -0.04160 3.83783 R5 3.81094 0.00061 -0.02620 0.00000 -0.02620 3.78473 R6 3.88372 0.00488 -0.04725 0.00000 -0.04725 3.83647 R7 2.68279 -0.00279 -0.00565 0.00000 -0.00565 2.67714 R8 2.69406 0.00266 -0.00583 0.00000 -0.00583 2.68823 R9 2.65472 -0.00071 0.00258 0.00000 0.00258 2.65730 R10 2.89013 -0.00080 -0.00275 0.00000 -0.00275 2.88738 R11 2.07368 -0.00551 -0.00052 0.00000 -0.00052 2.07316 R12 2.62904 -0.00220 0.00639 0.00000 0.00639 2.63543 R13 2.07497 -0.00555 -0.00080 0.00000 -0.00080 2.07417 R14 2.63410 -0.00092 0.00575 0.00000 0.00575 2.63985 R15 2.07115 -0.00533 0.00063 0.00000 0.00063 2.07178 R16 2.65183 -0.00143 0.00138 0.00000 0.00138 2.65321 R17 2.89890 -0.00442 -0.00626 0.00000 -0.00626 2.89264 R18 2.06915 0.00017 -0.00807 0.00000 -0.00807 2.06108 R19 2.92075 -0.00145 0.00271 0.00000 0.00271 2.92346 R20 2.92145 -0.00221 -0.00053 0.00000 -0.00053 2.92093 R21 2.07926 -0.00187 -0.00696 0.00000 -0.00696 2.07230 R22 2.07820 -0.00260 -0.00717 0.00000 -0.00717 2.07103 R23 2.07916 -0.00163 -0.00718 0.00000 -0.00718 2.07199 R24 2.08107 -0.00173 -0.00759 0.00000 -0.00759 2.07348 R25 2.08109 -0.00182 -0.00773 0.00000 -0.00773 2.07336 R26 2.07864 -0.00124 -0.00701 0.00000 -0.00701 2.07163 R27 2.07005 -0.00077 -0.00754 0.00000 -0.00754 2.06251 R28 2.91860 -0.00263 -0.00080 0.00000 -0.00080 2.91780 R29 2.92610 -0.00095 -0.00247 0.00000 -0.00247 2.92363 R30 2.07935 -0.00156 -0.00659 0.00000 -0.00659 2.07276 R31 2.07918 -0.00155 -0.00713 0.00000 -0.00713 2.07204 R32 2.07877 -0.00140 -0.00692 0.00000 -0.00692 2.07184 R33 2.08130 -0.00165 -0.00763 0.00000 -0.00763 2.07367 R34 2.08236 -0.00227 -0.00789 0.00000 -0.00789 2.07446 R35 2.07907 -0.00216 -0.00678 0.00000 -0.00678 2.07228 R36 2.71743 -0.01087 -0.01819 0.00000 -0.01820 2.69923 R37 2.70439 0.00941 -0.00253 0.00000 -0.00254 2.70185 R38 2.66036 -0.00090 0.00260 0.00000 0.00260 2.66296 R39 2.88558 0.00236 -0.00400 0.00000 -0.00400 2.88158 R40 2.07332 -0.00600 -0.00033 0.00000 -0.00033 2.07298 R41 2.62332 -0.00172 0.00632 0.00000 0.00633 2.62965 R42 2.07462 -0.00556 -0.00078 0.00000 -0.00078 2.07384 R43 2.63578 -0.00005 0.00828 0.00000 0.00829 2.64407 R44 2.07061 -0.00499 0.00063 0.00000 0.00063 2.07125 R45 2.64371 -0.00063 0.00307 0.00000 0.00307 2.64678 R46 2.89370 -0.00051 -0.00444 0.00000 -0.00444 2.88926 R47 2.06412 0.00366 -0.00421 0.00000 -0.00421 2.05991 R48 2.92103 -0.00052 0.00329 0.00000 0.00329 2.92432 R49 2.92405 0.00036 -0.00129 0.00000 -0.00129 2.92276 R50 2.06871 0.00126 -0.00127 0.00000 -0.00127 2.06743 R51 2.07940 -0.00145 -0.00717 0.00000 -0.00717 2.07222 R52 2.08188 -0.00228 -0.00812 0.00000 -0.00812 2.07376 R53 2.07924 -0.00201 -0.00712 0.00000 -0.00712 2.07211 R54 2.07972 -0.00141 -0.00747 0.00000 -0.00747 2.07225 R55 2.07946 -0.00246 -0.00803 0.00000 -0.00803 2.07143 R56 2.06989 -0.00167 -0.00833 0.00000 -0.00833 2.06157 R57 2.91747 -0.00200 0.00074 0.00000 0.00074 2.91822 R58 2.92261 -0.00334 -0.00013 0.00000 -0.00013 2.92248 R59 2.07701 -0.00143 -0.00565 0.00000 -0.00565 2.07136 R60 2.07885 -0.00167 -0.00714 0.00000 -0.00714 2.07171 R61 2.07842 -0.00086 -0.00670 0.00000 -0.00670 2.07173 R62 2.08143 -0.00154 -0.00773 0.00000 -0.00773 2.07370 R63 2.08184 -0.00161 -0.00771 0.00000 -0.00771 2.07413 R64 2.07831 -0.00632 -0.00669 0.00000 -0.00669 2.07161 R65 2.68519 -0.00156 -0.00652 0.00000 -0.00653 2.67866 R66 2.70164 -0.00283 -0.00915 0.00000 -0.00916 2.69247 R67 2.65629 0.00038 0.00367 0.00000 0.00368 2.65997 R68 2.88796 0.00059 -0.00386 0.00000 -0.00386 2.88409 R69 2.07410 -0.00579 -0.00047 0.00000 -0.00047 2.07362 R70 2.62761 -0.00170 0.00616 0.00000 0.00618 2.63379 R71 2.07541 -0.00571 -0.00069 0.00000 -0.00069 2.07472 R72 2.63550 -0.00029 0.00603 0.00000 0.00603 2.64153 R73 2.07033 -0.00509 0.00102 0.00000 0.00102 2.07135 R74 2.65018 -0.00204 0.00114 0.00000 0.00113 2.65131 R75 2.90487 -0.00617 -0.01110 0.00000 -0.01110 2.89378 R76 2.06870 -0.00164 -0.00866 0.00000 -0.00866 2.06003 R77 2.92218 -0.00152 0.00210 0.00000 0.00210 2.92428 R78 2.92511 -0.00159 0.00142 0.00000 0.00142 2.92653 R79 2.07840 -0.00172 -0.00631 0.00000 -0.00631 2.07209 R80 2.07865 -0.00179 -0.00691 0.00000 -0.00691 2.07175 R81 2.07935 -0.00167 -0.00721 0.00000 -0.00721 2.07214 R82 2.08077 -0.00172 -0.00754 0.00000 -0.00754 2.07323 R83 2.08095 -0.00179 -0.00778 0.00000 -0.00778 2.07317 R84 2.07852 -0.00248 -0.00730 0.00000 -0.00730 2.07122 R85 2.07237 -0.00061 -0.00845 0.00000 -0.00845 2.06393 R86 2.92598 -0.00501 -0.00201 0.00000 -0.00201 2.92397 R87 2.93097 -0.00046 0.00012 0.00000 0.00012 2.93109 R88 2.07690 -0.00061 -0.00476 0.00000 -0.00476 2.07213 R89 2.07913 -0.00166 -0.00717 0.00000 -0.00717 2.07196 R90 2.07895 -0.00117 -0.00705 0.00000 -0.00705 2.07190 R91 2.08084 -0.00162 -0.00766 0.00000 -0.00766 2.07318 R92 2.08225 -0.00193 -0.00782 0.00000 -0.00782 2.07443 R93 2.07790 -0.00275 -0.00718 0.00000 -0.00718 2.07072 R94 2.72969 0.00172 -0.01963 0.00000 -0.01964 2.71005 R95 2.71245 0.00503 -0.00061 0.00000 -0.00061 2.71184 R96 2.66164 0.00012 0.00169 0.00000 0.00167 2.66332 R97 2.88995 0.00846 -0.00047 0.00000 -0.00047 2.88948 R98 2.07177 -0.00581 0.00009 0.00000 0.00009 2.07187 R99 2.62110 -0.00322 0.00583 0.00000 0.00583 2.62693 R100 2.07477 -0.00584 -0.00077 0.00000 -0.00077 2.07400 R101 2.63397 -0.00023 0.00885 0.00000 0.00887 2.64284 R102 2.07152 -0.00562 0.00055 0.00000 0.00055 2.07207 R103 2.64297 -0.00112 0.00238 0.00000 0.00240 2.64536 R104 2.89022 0.00138 -0.00551 0.00000 -0.00551 2.88471 R105 2.06233 0.00303 -0.00487 0.00000 -0.00487 2.05746 R106 2.91654 0.00164 0.00923 0.00000 0.00923 2.92577 R107 2.92247 0.00321 -0.00166 0.00000 -0.00166 2.92082 R108 2.06420 0.00292 0.00214 0.00000 0.00214 2.06633 R109 2.07959 -0.00154 -0.00706 0.00000 -0.00706 2.07253 R110 2.08145 -0.00234 -0.00811 0.00000 -0.00811 2.07334 R111 2.07943 -0.00220 -0.00707 0.00000 -0.00707 2.07236 R112 2.07957 -0.00161 -0.00747 0.00000 -0.00747 2.07209 R113 2.07959 -0.00470 -0.00785 0.00000 -0.00785 2.07174 R114 2.07066 -0.00182 -0.00896 0.00000 -0.00896 2.06169 R115 2.92156 -0.00262 -0.00224 0.00000 -0.00224 2.91932 R116 2.92279 -0.00091 -0.00296 0.00000 -0.00296 2.91983 R117 2.07656 -0.00123 -0.00661 0.00000 -0.00661 2.06996 R118 2.07892 -0.00156 -0.00731 0.00000 -0.00731 2.07160 R119 2.08004 -0.00148 -0.00684 0.00000 -0.00684 2.07321 R120 2.08125 -0.00157 -0.00763 0.00000 -0.00763 2.07362 R121 2.08180 -0.00174 -0.00766 0.00000 -0.00766 2.07414 R122 2.07961 -0.00466 -0.00701 0.00000 -0.00701 2.07260 A1 1.52381 -0.01734 0.00316 0.00000 0.00316 1.52697 A2 1.96288 -0.01263 -0.02712 0.00000 -0.02713 1.93574 A3 1.28109 0.01531 0.01669 0.00000 0.01687 1.29796 A4 1.88287 -0.02336 -0.06140 0.00000 -0.06136 1.82152 A5 1.95086 -0.00267 -0.05005 0.00000 -0.05013 1.90073 A6 1.21090 0.04217 0.03492 0.00000 0.03512 1.24602 A7 1.89856 -0.02851 -0.05023 0.00000 -0.05025 1.84831 A8 2.13793 -0.01416 -0.00265 0.00000 -0.00263 2.13530 A9 2.04729 0.01686 0.00077 0.00000 0.00079 2.04808 A10 2.08670 -0.00213 0.00470 0.00000 0.00471 2.09141 A11 2.07752 0.00219 0.00181 0.00000 0.00180 2.07932 A12 2.16998 -0.00427 -0.00841 0.00000 -0.00840 2.16157 A13 2.03560 0.00208 0.00664 0.00000 0.00664 2.04224 A14 2.07961 -0.00010 0.00282 0.00000 0.00282 2.08243 A15 2.11820 -0.00007 -0.00535 0.00000 -0.00535 2.11285 A16 2.08533 0.00017 0.00257 0.00000 0.00257 2.08790 A17 2.09947 0.00054 -0.00209 0.00000 -0.00209 2.09739 A18 2.08439 -0.00084 0.00281 0.00000 0.00281 2.08720 A19 2.09925 0.00030 -0.00066 0.00000 -0.00065 2.09859 A20 2.07620 -0.00021 0.00733 0.00000 0.00733 2.08352 A21 2.11815 0.00126 -0.00397 0.00000 -0.00396 2.11418 A22 2.08883 -0.00104 -0.00335 0.00000 -0.00335 2.08548 A23 2.07615 -0.00029 0.00101 0.00000 0.00101 2.07716 A24 2.13038 0.00829 -0.00101 0.00000 -0.00100 2.12937 A25 2.07463 -0.00799 -0.00004 0.00000 -0.00004 2.07460 A26 1.89344 0.00055 -0.00731 0.00000 -0.00731 1.88613 A27 1.95212 -0.00098 -0.00153 0.00000 -0.00153 1.95059 A28 1.94476 0.00021 0.00071 0.00000 0.00071 1.94547 A29 1.85545 0.00020 0.01255 0.00000 0.01255 1.86800 A30 1.88296 -0.00078 -0.00414 0.00000 -0.00413 1.87882 A31 1.93118 0.00080 -0.00007 0.00000 -0.00007 1.93111 A32 1.92726 0.00066 -0.00902 0.00000 -0.00901 1.91825 A33 1.90804 0.00068 -0.00257 0.00000 -0.00257 1.90547 A34 1.93222 0.00139 -0.01305 0.00000 -0.01304 1.91918 A35 1.90215 -0.00077 0.00770 0.00000 0.00771 1.90985 A36 1.89489 -0.00099 0.00893 0.00000 0.00895 1.90384 A37 1.89881 -0.00104 0.00836 0.00000 0.00836 1.90717 A38 1.92136 0.00101 -0.00589 0.00000 -0.00588 1.91548 A39 1.91703 0.00096 -0.00638 0.00000 -0.00637 1.91066 A40 1.93308 -0.00003 -0.01249 0.00000 -0.01248 1.92060 A41 1.90142 -0.00082 0.00666 0.00000 0.00666 1.90808 A42 1.89405 -0.00065 0.00996 0.00000 0.00997 1.90402 A43 1.89633 -0.00052 0.00854 0.00000 0.00855 1.90489 A44 1.88820 0.00082 -0.00094 0.00000 -0.00096 1.88724 A45 2.00954 -0.00047 -0.01258 0.00000 -0.01259 1.99695 A46 1.90067 -0.00111 -0.00103 0.00000 -0.00102 1.89965 A47 1.86027 -0.00102 0.01354 0.00000 0.01354 1.87381 A48 1.87995 0.00170 -0.00033 0.00000 -0.00032 1.87964 A49 1.92061 0.00029 0.00212 0.00000 0.00214 1.92275 A50 1.93812 0.00038 -0.01546 0.00000 -0.01542 1.92270 A51 1.90299 0.00036 0.00093 0.00000 0.00093 1.90392 A52 1.94246 0.00132 -0.01690 0.00000 -0.01687 1.92559 A53 1.89759 -0.00042 0.00923 0.00000 0.00923 1.90683 A54 1.89481 -0.00067 0.00737 0.00000 0.00744 1.90225 A55 1.88667 -0.00106 0.01568 0.00000 0.01568 1.90234 A56 1.91587 -0.00008 -0.00371 0.00000 -0.00371 1.91216 A57 1.92132 0.00168 -0.00777 0.00000 -0.00777 1.91356 A58 1.92913 0.00072 -0.00921 0.00000 -0.00920 1.91993 A59 1.90003 -0.00118 0.00765 0.00000 0.00765 1.90768 A60 1.89935 -0.00050 0.00649 0.00000 0.00650 1.90585 A61 1.89768 -0.00071 0.00686 0.00000 0.00687 1.90455 A62 2.24133 -0.03312 -0.05350 0.00000 -0.05344 2.18789 A63 1.96656 0.03291 0.04377 0.00000 0.04381 2.01037 A64 2.07290 0.00030 0.01112 0.00000 0.01113 2.08402 A65 2.07026 0.00476 0.00479 0.00000 0.00479 2.07505 A66 2.21110 -0.01994 -0.03364 0.00000 -0.03361 2.17749 A67 2.00182 0.01517 0.02850 0.00000 0.02853 2.03036 A68 2.07092 0.00174 0.00521 0.00000 0.00521 2.07613 A69 2.13042 -0.00253 -0.00905 0.00000 -0.00905 2.12136 A70 2.08184 0.00079 0.00385 0.00000 0.00385 2.08569 A71 2.10115 -0.00001 -0.00163 0.00000 -0.00163 2.09953 A72 2.08261 0.00005 0.00128 0.00000 0.00129 2.08389 A73 2.09940 -0.00003 0.00037 0.00000 0.00037 2.09977 A74 2.07720 -0.00040 0.00445 0.00000 0.00445 2.08165 A75 2.11784 0.00275 0.00141 0.00000 0.00141 2.11925 A76 2.08814 -0.00235 -0.00586 0.00000 -0.00586 2.08228 A77 2.08973 -0.00527 -0.00924 0.00000 -0.00924 2.08049 A78 2.11791 0.02090 0.01593 0.00000 0.01594 2.13385 A79 2.07391 -0.01547 -0.00615 0.00000 -0.00613 2.06778 A80 1.89657 -0.00071 -0.00942 0.00000 -0.00940 1.88717 A81 1.93776 -0.00185 -0.00045 0.00000 -0.00042 1.93734 A82 1.96344 0.00244 0.00556 0.00000 0.00557 1.96901 A83 1.88626 -0.00173 -0.01093 0.00000 -0.01092 1.87534 A84 1.87355 0.00079 0.00391 0.00000 0.00389 1.87744 A85 1.90363 0.00097 0.01037 0.00000 0.01037 1.91400 A86 1.93675 -0.00052 -0.01497 0.00000 -0.01496 1.92180 A87 1.91572 0.00084 -0.00599 0.00000 -0.00598 1.90975 A88 1.91371 0.00169 -0.00243 0.00000 -0.00243 1.91128 A89 1.89629 -0.00031 0.00874 0.00000 0.00876 1.90505 A90 1.89970 -0.00053 0.00783 0.00000 0.00784 1.90754 A91 1.90119 -0.00121 0.00714 0.00000 0.00714 1.90834 A92 1.93798 0.00075 -0.01484 0.00000 -0.01482 1.92316 A93 1.90667 0.00042 -0.00152 0.00000 -0.00152 1.90515 A94 1.93332 0.00256 -0.01137 0.00000 -0.01135 1.92197 A95 1.89182 -0.00106 0.01179 0.00000 0.01179 1.90362 A96 1.89312 -0.00146 0.00873 0.00000 0.00877 1.90189 A97 1.90008 -0.00134 0.00780 0.00000 0.00780 1.90788 A98 1.87939 0.00072 0.00378 0.00000 0.00377 1.88316 A99 1.99610 -0.00299 -0.01914 0.00000 -0.01914 1.97696 A100 1.90736 0.00331 0.00287 0.00000 0.00290 1.91026 A101 1.85888 0.00073 0.01332 0.00000 0.01331 1.87219 A102 1.87682 0.00011 0.00157 0.00000 0.00158 1.87840 A103 1.94009 -0.00174 -0.00101 0.00000 -0.00098 1.93910 A104 1.92839 0.00137 -0.01065 0.00000 -0.01062 1.91777 A105 1.90318 0.00038 0.00079 0.00000 0.00079 1.90397 A106 1.94950 0.00084 -0.02129 0.00000 -0.02125 1.92825 A107 1.89815 -0.00099 0.01020 0.00000 0.01020 1.90835 A108 1.89552 -0.00088 0.00731 0.00000 0.00738 1.90290 A109 1.88803 -0.00081 0.01440 0.00000 0.01440 1.90244 A110 1.92086 0.00054 -0.00589 0.00000 -0.00589 1.91497 A111 1.92106 0.00098 -0.00780 0.00000 -0.00779 1.91327 A112 1.92328 0.00046 -0.00720 0.00000 -0.00719 1.91609 A113 1.89976 -0.00076 0.00716 0.00000 0.00716 1.90692 A114 1.89976 -0.00055 0.00693 0.00000 0.00694 1.90670 A115 1.89869 -0.00070 0.00709 0.00000 0.00710 1.90579 A116 2.12615 -0.00304 -0.00869 0.00000 -0.00855 2.11759 A117 2.05957 0.00408 0.00484 0.00000 0.00496 2.06453 A118 2.08527 -0.00063 0.00974 0.00000 0.00981 2.09508 A119 2.07525 0.00037 -0.00125 0.00000 -0.00126 2.07399 A120 2.18013 -0.00278 -0.00940 0.00000 -0.00939 2.17074 A121 2.02777 0.00241 0.01063 0.00000 0.01063 2.03840 A122 2.07789 0.00017 0.00343 0.00000 0.00343 2.08131 A123 2.11995 -0.00021 -0.00491 0.00000 -0.00490 2.11505 A124 2.08525 0.00004 0.00157 0.00000 0.00156 2.08681 A125 2.10041 0.00031 -0.00200 0.00000 -0.00199 2.09842 A126 2.08428 -0.00051 0.00399 0.00000 0.00402 2.08830 A127 2.09829 0.00021 -0.00184 0.00000 -0.00183 2.09646 A128 2.07454 0.00084 0.00902 0.00000 0.00903 2.08357 A129 2.11848 -0.00010 -0.00489 0.00000 -0.00490 2.11359 A130 2.09016 -0.00074 -0.00413 0.00000 -0.00413 2.08603 A131 2.07467 0.00124 0.00006 0.00000 0.00007 2.07475 A132 2.12149 0.00228 0.00162 0.00000 0.00168 2.12316 A133 2.08267 -0.00332 0.00044 0.00000 0.00050 2.08317 A134 1.90076 -0.00041 -0.00805 0.00000 -0.00805 1.89271 A135 1.95122 0.00001 -0.00068 0.00000 -0.00068 1.95054 A136 1.94005 0.00131 -0.00120 0.00000 -0.00119 1.93886 A137 1.86273 -0.00077 0.01140 0.00000 0.01140 1.87413 A138 1.88494 0.00003 -0.00114 0.00000 -0.00113 1.88381 A139 1.92120 -0.00027 -0.00002 0.00000 -0.00002 1.92118 A140 1.93259 0.00024 -0.01246 0.00000 -0.01244 1.92014 A141 1.90887 0.00034 -0.00321 0.00000 -0.00321 1.90566 A142 1.92712 0.00191 -0.01007 0.00000 -0.01005 1.91707 A143 1.90096 -0.00063 0.00783 0.00000 0.00784 1.90880 A144 1.89384 -0.00086 0.00974 0.00000 0.00976 1.90360 A145 1.89995 -0.00107 0.00853 0.00000 0.00853 1.90848 A146 1.91788 0.00080 -0.00525 0.00000 -0.00525 1.91264 A147 1.91746 0.00083 -0.00638 0.00000 -0.00636 1.91109 A148 1.93440 0.00165 -0.01203 0.00000 -0.01202 1.92238 A149 1.90045 -0.00090 0.00655 0.00000 0.00655 1.90700 A150 1.89388 -0.00120 0.01020 0.00000 0.01020 1.90409 A151 1.89922 -0.00127 0.00729 0.00000 0.00730 1.90652 A152 1.88703 -0.00018 0.00319 0.00000 0.00320 1.89023 A153 2.02546 -0.00387 -0.03123 0.00000 -0.03123 1.99423 A154 1.89736 0.00289 0.00653 0.00000 0.00650 1.90386 A155 1.87600 -0.00001 0.00754 0.00000 0.00758 1.88357 A156 1.88279 0.00008 0.00250 0.00000 0.00253 1.88533 A157 1.89069 0.00126 0.01303 0.00000 0.01303 1.90372 A158 1.95723 -0.00114 -0.02898 0.00000 -0.02892 1.92831 A159 1.90262 0.00032 0.00084 0.00000 0.00085 1.90347 A160 1.93035 0.00136 -0.01067 0.00000 -0.01063 1.91972 A161 1.89498 0.00027 0.01102 0.00000 0.01104 1.90602 A162 1.89018 -0.00001 0.01224 0.00000 0.01232 1.90250 A163 1.88689 -0.00082 0.01672 0.00000 0.01671 1.90360 A164 1.91111 -0.00023 -0.00221 0.00000 -0.00221 1.90890 A165 1.92024 0.00063 -0.00825 0.00000 -0.00824 1.91200 A166 1.93455 0.00210 -0.01143 0.00000 -0.01142 1.92313 A167 1.90105 -0.00057 0.00798 0.00000 0.00798 1.90904 A168 1.89952 -0.00083 0.00673 0.00000 0.00673 1.90626 A169 1.89689 -0.00116 0.00751 0.00000 0.00753 1.90443 A170 2.22919 -0.00160 -0.03679 0.00000 -0.03668 2.19251 A171 1.97919 0.00404 0.03155 0.00000 0.03160 2.01079 A172 2.06116 -0.00112 0.01045 0.00000 0.01048 2.07164 A173 2.07853 0.00100 0.00668 0.00000 0.00673 2.08526 A174 2.19805 -0.00464 -0.03695 0.00000 -0.03687 2.16118 A175 2.00580 0.00326 0.02754 0.00000 0.02765 2.03345 A176 2.07243 0.00059 0.00581 0.00000 0.00582 2.07825 A177 2.12849 -0.00028 -0.01102 0.00000 -0.01104 2.11745 A178 2.08226 -0.00030 0.00521 0.00000 0.00522 2.08748 A179 2.10256 -0.00051 -0.00234 0.00000 -0.00234 2.10022 A180 2.08156 0.00063 0.00354 0.00000 0.00356 2.08512 A181 2.09899 -0.00010 -0.00115 0.00000 -0.00115 2.09785 A182 2.07725 -0.00067 0.00281 0.00000 0.00280 2.08005 A183 2.12325 0.00207 -0.00013 0.00000 -0.00010 2.12314 A184 2.08264 -0.00139 -0.00264 0.00000 -0.00265 2.07999 A185 2.09248 -0.00211 -0.00889 0.00000 -0.00888 2.08360 A186 2.13866 0.01062 0.01092 0.00000 0.01091 2.14957 A187 2.05004 -0.00835 -0.00155 0.00000 -0.00154 2.04850 A188 1.89621 -0.00162 -0.00378 0.00000 -0.00376 1.89245 A189 1.91392 -0.00281 -0.00682 0.00000 -0.00681 1.90711 A190 1.97928 0.00796 -0.00070 0.00000 -0.00071 1.97857 A191 1.89288 -0.00195 -0.00912 0.00000 -0.00909 1.88379 A192 1.87761 0.00289 0.00850 0.00000 0.00849 1.88611 A193 1.90190 -0.00471 0.01147 0.00000 0.01147 1.91337 A194 1.92485 0.00131 -0.00639 0.00000 -0.00638 1.91847 A195 1.91996 0.00070 -0.00943 0.00000 -0.00942 1.91053 A196 1.91241 0.00127 -0.00325 0.00000 -0.00324 1.90916 A197 1.90070 -0.00106 0.00577 0.00000 0.00579 1.90648 A198 1.89929 -0.00099 0.00836 0.00000 0.00836 1.90766 A199 1.90637 -0.00127 0.00511 0.00000 0.00511 1.91148 A200 1.93970 -0.00032 -0.01631 0.00000 -0.01629 1.92342 A201 1.90587 -0.00042 -0.00175 0.00000 -0.00175 1.90413 A202 1.93359 0.00669 -0.01070 0.00000 -0.01068 1.92291 A203 1.88947 -0.00091 0.01370 0.00000 0.01370 1.90317 A204 1.89524 -0.00276 0.00801 0.00000 0.00805 1.90329 A205 1.89902 -0.00251 0.00772 0.00000 0.00772 1.90674 A206 1.88738 0.00005 -0.00037 0.00000 -0.00037 1.88702 A207 1.98587 -0.00168 -0.00830 0.00000 -0.00830 1.97757 A208 1.90664 0.00304 0.00169 0.00000 0.00170 1.90834 A209 1.87321 0.00005 0.00551 0.00000 0.00551 1.87872 A210 1.87303 0.00053 0.00358 0.00000 0.00358 1.87661 A211 1.93356 -0.00189 -0.00141 0.00000 -0.00141 1.93216 A212 1.93554 -0.00010 -0.01290 0.00000 -0.01288 1.92266 A213 1.90698 0.00032 -0.00178 0.00000 -0.00178 1.90521 A214 1.94182 0.00151 -0.01603 0.00000 -0.01600 1.92582 A215 1.89522 -0.00035 0.00873 0.00000 0.00873 1.90395 A216 1.89449 -0.00032 0.00865 0.00000 0.00870 1.90319 A217 1.88863 -0.00113 0.01414 0.00000 0.01414 1.90277 A218 1.92105 0.00035 -0.00570 0.00000 -0.00569 1.91535 A219 1.92089 0.00044 -0.00704 0.00000 -0.00703 1.91386 A220 1.92710 0.00229 -0.00792 0.00000 -0.00792 1.91919 A221 1.89951 -0.00071 0.00723 0.00000 0.00724 1.90675 A222 1.89653 -0.00119 0.00686 0.00000 0.00686 1.90339 A223 1.89823 -0.00125 0.00692 0.00000 0.00693 1.90516 D1 -2.74951 -0.01195 -0.02865 0.00000 -0.02863 -2.77815 D2 1.73753 0.00569 0.02702 0.00000 0.02700 1.76454 D3 -2.73241 -0.00697 -0.00858 0.00000 -0.00846 -2.74086 D4 1.75809 0.01038 0.02213 0.00000 0.02201 1.78010 D5 0.79982 -0.00315 -0.01487 0.00000 -0.01479 0.78503 D6 -2.50338 0.00080 0.00753 0.00000 0.00763 -2.49575 D7 2.17801 0.00233 -0.02336 0.00000 -0.02346 2.15455 D8 -1.12519 0.00628 -0.00096 0.00000 -0.00104 -1.12623 D9 1.17366 0.01517 0.07874 0.00000 0.07881 1.25247 D10 -1.89164 0.01335 0.04885 0.00000 0.04883 -1.84281 D11 -0.72581 0.02025 0.09132 0.00000 0.09134 -0.63447 D12 2.49207 0.01843 0.06143 0.00000 0.06136 2.55343 D13 0.74211 -0.01389 0.07669 0.00000 0.07678 0.81890 D14 -2.56766 -0.01107 0.12747 0.00000 0.12762 -2.44004 D15 2.04498 0.02286 0.08892 0.00000 0.08877 2.13375 D16 -1.26478 0.02568 0.13970 0.00000 0.13960 -1.12518 D17 0.99744 0.04182 0.14458 0.00000 0.14471 1.14215 D18 -1.96215 0.03316 0.10286 0.00000 0.10288 -1.85927 D19 -0.86833 0.02631 0.17715 0.00000 0.17714 -0.69119 D20 2.45527 0.01766 0.13543 0.00000 0.13530 2.59057 D21 3.09013 0.00435 0.01220 0.00000 0.01221 3.10233 D22 -0.03675 0.00372 0.00816 0.00000 0.00816 -0.02858 D23 0.11365 -0.00134 -0.01038 0.00000 -0.01038 0.10328 D24 -3.01322 -0.00197 -0.01442 0.00000 -0.01442 -3.02764 D25 -3.07047 -0.00204 -0.01453 0.00000 -0.01452 -3.08500 D26 0.00199 -0.00221 -0.01506 0.00000 -0.01505 -0.01306 D27 -0.08554 0.00055 0.00661 0.00000 0.00661 -0.07893 D28 2.98692 0.00038 0.00608 0.00000 0.00608 2.99300 D29 3.08829 0.00042 -0.00221 0.00000 -0.00221 3.08608 D30 -0.06410 0.00115 0.00487 0.00000 0.00488 -0.05922 D31 -0.06690 0.00095 0.00144 0.00000 0.00144 -0.06547 D32 3.06390 0.00168 0.00853 0.00000 0.00853 3.07242 D33 0.14298 0.00070 -0.00610 0.00000 -0.00610 0.13688 D34 2.18397 0.00072 0.00382 0.00000 0.00382 2.18779 D35 -1.92741 0.00119 0.00311 0.00000 0.00311 -1.92430 D36 -2.98422 0.00008 -0.01003 0.00000 -0.01003 -2.99425 D37 -0.94322 0.00010 -0.00011 0.00000 -0.00011 -0.94333 D38 1.22858 0.00057 -0.00082 0.00000 -0.00082 1.22776 D39 3.14036 -0.00045 -0.00529 0.00000 -0.00530 3.13506 D40 -0.01474 -0.00032 0.00499 0.00000 0.00498 -0.00976 D41 -0.01206 0.00028 0.00182 0.00000 0.00182 -0.01025 D42 3.11603 0.00041 0.01210 0.00000 0.01210 3.12812 D43 -3.10308 -0.00013 -0.00573 0.00000 -0.00573 -3.10881 D44 0.04407 -0.00063 -0.00913 0.00000 -0.00913 0.03494 D45 0.02501 0.00001 0.00455 0.00000 0.00455 0.02956 D46 -3.11103 -0.00049 0.00115 0.00000 0.00115 -3.10988 D47 0.00642 0.00053 0.00314 0.00000 0.00314 0.00956 D48 -3.06828 0.00006 0.00369 0.00000 0.00370 -3.06458 D49 -3.12958 0.00003 -0.00029 0.00000 -0.00030 -3.12987 D50 0.07891 -0.00045 0.00026 0.00000 0.00026 0.07916 D51 0.52165 -0.00041 -0.00482 0.00000 -0.00481 0.51684 D52 2.60000 -0.00142 0.00372 0.00000 0.00372 2.60372 D53 -1.51701 -0.00227 -0.00335 0.00000 -0.00336 -1.52037 D54 -2.68901 -0.00029 -0.00530 0.00000 -0.00530 -2.69432 D55 -0.61066 -0.00130 0.00323 0.00000 0.00323 -0.60743 D56 1.55551 -0.00215 -0.00384 0.00000 -0.00385 1.55166 D57 -0.99934 -0.00010 0.00073 0.00000 0.00073 -0.99861 D58 -3.09192 0.00001 -0.00160 0.00000 -0.00160 -3.09353 D59 1.09973 0.00000 -0.00226 0.00000 -0.00227 1.09746 D60 1.06444 0.00015 -0.00127 0.00000 -0.00126 1.06317 D61 -1.02815 0.00026 -0.00360 0.00000 -0.00360 -1.03174 D62 -3.11968 0.00025 -0.00426 0.00000 -0.00426 -3.12394 D63 3.10449 -0.00025 0.00099 0.00000 0.00099 3.10548 D64 1.01190 -0.00014 -0.00134 0.00000 -0.00135 1.01056 D65 -1.07963 -0.00015 -0.00200 0.00000 -0.00201 -1.08164 D66 -1.07403 0.00039 -0.00166 0.00000 -0.00165 -1.07568 D67 3.11548 0.00017 -0.00223 0.00000 -0.00223 3.11325 D68 1.02070 0.00022 -0.00094 0.00000 -0.00094 1.01976 D69 3.13251 0.00009 0.00943 0.00000 0.00944 -3.14124 D70 1.03883 -0.00014 0.00886 0.00000 0.00886 1.04769 D71 -1.05595 -0.00008 0.01015 0.00000 0.01015 -1.04580 D72 1.10951 -0.00013 -0.00318 0.00000 -0.00318 1.10633 D73 -0.98417 -0.00036 -0.00375 0.00000 -0.00375 -0.98793 D74 -3.07895 -0.00030 -0.00246 0.00000 -0.00246 -3.08142 D75 -0.96252 -0.00054 -0.00250 0.00000 -0.00248 -0.96500 D76 -3.05298 -0.00048 -0.00498 0.00000 -0.00498 -3.05796 D77 1.15058 -0.00022 -0.01455 0.00000 -0.01457 1.13601 D78 1.13128 -0.00052 -0.00191 0.00000 -0.00188 1.12940 D79 -0.95919 -0.00046 -0.00439 0.00000 -0.00438 -0.96356 D80 -3.03881 -0.00020 -0.01396 0.00000 -0.01397 -3.05278 D81 -3.11816 0.00107 0.00649 0.00000 0.00650 -3.11166 D82 1.07456 0.00112 0.00401 0.00000 0.00401 1.07856 D83 -1.00507 0.00139 -0.00556 0.00000 -0.00559 -1.01065 D84 -1.12506 0.00108 0.00306 0.00000 0.00306 -1.12200 D85 3.06691 0.00154 0.00077 0.00000 0.00076 3.06767 D86 0.97021 0.00087 0.00299 0.00000 0.00299 0.97320 D87 3.11421 -0.00023 0.00491 0.00000 0.00491 3.11912 D88 1.02300 0.00023 0.00261 0.00000 0.00261 1.02561 D89 -1.07370 -0.00044 0.00483 0.00000 0.00484 -1.06886 D90 1.09283 -0.00011 -0.01221 0.00000 -0.01220 1.08062 D91 -0.99838 0.00034 -0.01450 0.00000 -0.01450 -1.01289 D92 -3.09509 -0.00033 -0.01228 0.00000 -0.01228 -3.10736 D93 -3.13408 -0.00249 -0.03155 0.00000 -0.03177 3.11733 D94 0.00983 0.00224 -0.00733 0.00000 -0.00741 0.00242 D95 -0.07281 0.00051 0.00044 0.00000 0.00044 -0.07237 D96 3.07110 0.00524 0.02467 0.00000 0.02480 3.09590 D97 -3.13496 -0.00116 0.01714 0.00000 0.01692 -3.11804 D98 -0.05546 0.00123 0.02891 0.00000 0.02869 -0.02677 D99 0.07482 -0.00097 -0.00798 0.00000 -0.00791 0.06691 D100 -3.12887 0.00141 0.00379 0.00000 0.00386 -3.12501 D101 -3.11675 0.00108 0.00663 0.00000 0.00659 -3.11016 D102 0.02516 0.00003 0.00668 0.00000 0.00662 0.03178 D103 0.02280 -0.00314 -0.01590 0.00000 -0.01582 0.00698 D104 -3.11847 -0.00419 -0.01585 0.00000 -0.01579 -3.13427 D105 -0.11567 -0.00191 -0.04066 0.00000 -0.04068 -0.15636 D106 1.95656 -0.00558 -0.05999 0.00000 -0.06002 1.89654 D107 -2.18772 -0.00392 -0.04269 0.00000 -0.04272 -2.23044 D108 3.02815 0.00267 -0.01689 0.00000 -0.01686 3.01129 D109 -1.18280 -0.00099 -0.03622 0.00000 -0.03620 -1.21900 D110 0.95611 0.00066 -0.01892 0.00000 -0.01890 0.93721 D111 -3.12699 -0.00011 -0.00069 0.00000 -0.00067 -3.12766 D112 0.02216 -0.00029 -0.00715 0.00000 -0.00710 0.01507 D113 0.01493 -0.00117 -0.00065 0.00000 -0.00065 0.01428 D114 -3.11910 -0.00135 -0.00711 0.00000 -0.00707 -3.12618 D115 3.11864 -0.00046 -0.00101 0.00000 -0.00106 3.11758 D116 -0.02076 0.00019 -0.00025 0.00000 -0.00024 -0.02101 D117 -0.01539 -0.00065 -0.00747 0.00000 -0.00748 -0.02287 D118 3.12839 0.00001 -0.00670 0.00000 -0.00666 3.12172 D119 -0.02831 0.00056 0.00812 0.00000 0.00806 -0.02025 D120 -3.10937 -0.00305 -0.00395 0.00000 -0.00406 -3.11343 D121 3.11548 0.00121 0.00887 0.00000 0.00887 3.12435 D122 0.03442 -0.00240 -0.00320 0.00000 -0.00325 0.03117 D123 0.39788 -0.00104 0.00129 0.00000 0.00129 0.39917 D124 2.45996 -0.00143 0.00891 0.00000 0.00891 2.46887 D125 -1.63581 -0.00333 -0.00422 0.00000 -0.00422 -1.64003 D126 -2.80526 0.00167 0.01286 0.00000 0.01287 -2.79239 D127 -0.74318 0.00127 0.02048 0.00000 0.02048 -0.72269 D128 1.44424 -0.00062 0.00735 0.00000 0.00735 1.45159 D129 -0.99399 0.00166 0.00537 0.00000 0.00537 -0.98862 D130 -3.09019 0.00183 0.00772 0.00000 0.00772 -3.08247 D131 1.10516 0.00177 0.00412 0.00000 0.00412 1.10927 D132 1.08445 -0.00136 -0.01297 0.00000 -0.01298 1.07147 D133 -1.01176 -0.00119 -0.01062 0.00000 -0.01063 -1.02239 D134 -3.09959 -0.00125 -0.01422 0.00000 -0.01423 -3.11383 D135 3.11603 -0.00086 -0.00887 0.00000 -0.00887 3.10717 D136 1.01983 -0.00068 -0.00652 0.00000 -0.00651 1.01332 D137 -1.06801 -0.00075 -0.01012 0.00000 -0.01012 -1.07813 D138 -1.09710 -0.00023 0.00091 0.00000 0.00093 -1.09617 D139 3.10049 0.00034 -0.00355 0.00000 -0.00355 3.09695 D140 1.00758 0.00014 -0.00520 0.00000 -0.00520 1.00237 D141 3.10060 -0.00133 0.00668 0.00000 0.00668 3.10728 D142 1.01500 -0.00075 0.00221 0.00000 0.00221 1.01721 D143 -1.07792 -0.00095 0.00056 0.00000 0.00055 -1.07736 D144 1.06092 -0.00022 0.01198 0.00000 0.01199 1.07290 D145 -1.02468 0.00036 0.00752 0.00000 0.00751 -1.01717 D146 -3.11760 0.00016 0.00587 0.00000 0.00586 -3.11174 D147 -0.97698 0.00033 -0.00392 0.00000 -0.00392 -0.98089 D148 -3.06229 0.00048 -0.01045 0.00000 -0.01046 -3.07275 D149 1.13511 0.00072 -0.01563 0.00000 -0.01567 1.11945 D150 1.09673 -0.00003 -0.00162 0.00000 -0.00159 1.09514 D151 -0.98858 0.00012 -0.00815 0.00000 -0.00814 -0.99672 D152 -3.07436 0.00036 -0.01334 0.00000 -0.01335 -3.08771 D153 3.13612 -0.00038 0.00759 0.00000 0.00762 -3.13945 D154 1.05081 -0.00024 0.00107 0.00000 0.00107 1.05188 D155 -1.03498 0.00001 -0.00412 0.00000 -0.00413 -1.03911 D156 -1.02098 0.00158 0.01409 0.00000 0.01408 -1.00690 D157 -3.11484 0.00156 0.01381 0.00000 0.01381 -3.10103 D158 1.07429 0.00152 0.01444 0.00000 0.01443 1.08872 D159 -3.05630 -0.00109 0.00719 0.00000 0.00720 -3.04910 D160 1.13303 -0.00111 0.00692 0.00000 0.00692 1.13995 D161 -0.96103 -0.00115 0.00754 0.00000 0.00755 -0.95348 D162 1.19850 -0.00110 -0.00923 0.00000 -0.00923 1.18927 D163 -0.89535 -0.00111 -0.00951 0.00000 -0.00951 -0.90486 D164 -2.98941 -0.00115 -0.00889 0.00000 -0.00888 -2.99830 D165 3.10716 0.00175 0.02315 0.00000 0.02319 3.13034 D166 -0.04352 0.00285 0.02075 0.00000 0.02078 -0.02274 D167 0.13615 -0.00155 -0.02805 0.00000 -0.02803 0.10812 D168 -3.01452 -0.00045 -0.03045 0.00000 -0.03044 -3.04496 D169 -3.09516 -0.00154 -0.03025 0.00000 -0.03018 -3.12533 D170 -0.05436 0.00060 0.00045 0.00000 0.00052 -0.05384 D171 -0.11768 0.00097 0.01819 0.00000 0.01816 -0.09952 D172 2.92312 0.00311 0.04889 0.00000 0.04885 2.97197 D173 3.10042 0.00055 0.00772 0.00000 0.00773 3.10816 D174 -0.05704 0.00088 0.01871 0.00000 0.01873 -0.03831 D175 -0.03287 -0.00043 0.01005 0.00000 0.01006 -0.02281 D176 3.09285 -0.00010 0.02103 0.00000 0.02106 3.11391 D177 0.13810 -0.00002 -0.01555 0.00000 -0.01555 0.12255 D178 2.19208 -0.00122 -0.00702 0.00000 -0.00702 2.18506 D179 -1.93651 -0.00059 -0.00842 0.00000 -0.00842 -1.94493 D180 -3.01235 0.00104 -0.01797 0.00000 -0.01797 -3.03032 D181 -0.95837 -0.00016 -0.00944 0.00000 -0.00944 -0.96781 D182 1.19622 0.00047 -0.01084 0.00000 -0.01084 1.18538 D183 3.12137 -0.00014 -0.01495 0.00000 -0.01496 3.10642 D184 -0.04165 0.00033 0.00154 0.00000 0.00154 -0.04011 D185 -0.03615 0.00019 -0.00392 0.00000 -0.00391 -0.04006 D186 3.08401 0.00066 0.01257 0.00000 0.01258 3.09659 D187 -3.07959 -0.00109 -0.01422 0.00000 -0.01423 -3.09381 D188 0.06093 -0.00089 -0.01183 0.00000 -0.01184 0.04909 D189 0.04061 -0.00062 0.00224 0.00000 0.00225 0.04285 D190 -3.10206 -0.00042 0.00463 0.00000 0.00463 -3.09743 D191 0.01894 0.00027 0.00156 0.00000 0.00156 0.02050 D192 -3.02414 -0.00214 -0.02849 0.00000 -0.02848 -3.05263 D193 -3.12374 0.00047 0.00396 0.00000 0.00396 -3.11978 D194 0.11637 -0.00194 -0.02609 0.00000 -0.02609 0.09028 D195 0.71263 -0.00108 -0.04545 0.00000 -0.04543 0.66720 D196 2.82078 -0.00383 -0.05391 0.00000 -0.05391 2.76688 D197 -1.32697 -0.00263 -0.05376 0.00000 -0.05376 -1.38073 D198 -2.53021 0.00133 -0.01462 0.00000 -0.01462 -2.54483 D199 -0.42206 -0.00142 -0.02308 0.00000 -0.02309 -0.44515 D200 1.71337 -0.00022 -0.02293 0.00000 -0.02295 1.69043 D201 -0.96189 0.00057 0.00049 0.00000 0.00049 -0.96139 D202 -3.05684 0.00098 0.00054 0.00000 0.00054 -3.05630 D203 1.13602 0.00090 -0.00177 0.00000 -0.00178 1.13425 D204 1.11476 -0.00040 -0.00258 0.00000 -0.00257 1.11219 D205 -0.98019 0.00000 -0.00253 0.00000 -0.00252 -0.98272 D206 -3.07051 -0.00007 -0.00484 0.00000 -0.00484 -3.07536 D207 -3.12709 -0.00094 0.00253 0.00000 0.00253 -3.12456 D208 1.06114 -0.00053 0.00259 0.00000 0.00259 1.06372 D209 -1.02918 -0.00061 0.00027 0.00000 0.00026 -1.02892 D210 -1.16409 0.00000 -0.00558 0.00000 -0.00558 -1.16967 D211 3.02852 0.00009 -0.00645 0.00000 -0.00646 3.02206 D212 0.92903 0.00008 -0.00385 0.00000 -0.00385 0.92518 D213 3.03501 -0.00029 0.00565 0.00000 0.00566 3.04067 D214 0.94443 -0.00020 0.00478 0.00000 0.00478 0.94921 D215 -1.15505 -0.00021 0.00738 0.00000 0.00739 -1.14767 D216 1.00757 0.00076 -0.00732 0.00000 -0.00732 1.00026 D217 -1.08300 0.00085 -0.00819 0.00000 -0.00820 -1.09120 D218 3.10069 0.00083 -0.00559 0.00000 -0.00559 3.09510 D219 -0.92347 0.00146 0.00041 0.00000 0.00043 -0.92304 D220 -3.02242 0.00163 0.00425 0.00000 0.00426 -3.01816 D221 1.18843 0.00162 -0.01031 0.00000 -0.01032 1.17811 D222 1.19059 -0.00135 -0.01027 0.00000 -0.01024 1.18035 D223 -0.90836 -0.00118 -0.00642 0.00000 -0.00641 -0.91477 D224 -2.98070 -0.00119 -0.02098 0.00000 -0.02099 -3.00169 D225 -3.06242 -0.00062 0.00372 0.00000 0.00372 -3.05870 D226 1.12182 -0.00045 0.00756 0.00000 0.00755 1.12937 D227 -0.95052 -0.00045 -0.00699 0.00000 -0.00703 -0.95755 D228 -1.16438 0.00110 0.00971 0.00000 0.00971 -1.15467 D229 3.02997 0.00155 0.00633 0.00000 0.00632 3.03630 D230 0.93147 0.00124 0.00949 0.00000 0.00950 0.94097 D231 3.07649 -0.00027 0.00099 0.00000 0.00099 3.07748 D232 0.98766 0.00018 -0.00238 0.00000 -0.00239 0.98527 D233 -1.11084 -0.00012 0.00078 0.00000 0.00078 -1.11006 D234 1.05072 -0.00096 -0.01626 0.00000 -0.01626 1.03446 D235 -1.03812 -0.00051 -0.01964 0.00000 -0.01964 -1.05776 D236 -3.13662 -0.00081 -0.01647 0.00000 -0.01647 3.13010 D237 -2.99025 -0.00560 -0.02609 0.00000 -0.02632 -3.01657 D238 0.19694 0.00498 0.01837 0.00000 0.01836 0.21530 D239 -0.03810 0.00387 0.01853 0.00000 0.01851 -0.01959 D240 -3.13410 0.01445 0.06299 0.00000 0.06319 -3.07091 D241 3.02625 0.00271 0.00157 0.00000 0.00137 3.02762 D242 -0.18511 0.00514 0.01062 0.00000 0.01042 -0.17469 D243 0.04768 -0.00492 -0.03190 0.00000 -0.03181 0.01586 D244 3.11950 -0.00249 -0.02285 0.00000 -0.02275 3.09674 D245 -3.13429 0.00200 0.00545 0.00000 0.00537 -3.12892 D246 0.00852 -0.00046 0.00442 0.00000 0.00432 0.01284 D247 -0.03340 -0.00763 -0.03790 0.00000 -0.03772 -0.07112 D248 3.10941 -0.01010 -0.03893 0.00000 -0.03877 3.07064 D249 -0.20872 -0.00572 -0.05545 0.00000 -0.05550 -0.26422 D250 1.85738 -0.01065 -0.07241 0.00000 -0.07246 1.78492 D251 -2.29548 -0.01329 -0.06311 0.00000 -0.06316 -2.35863 D252 2.97681 0.00451 -0.01166 0.00000 -0.01161 2.96519 D253 -1.24028 -0.00042 -0.02862 0.00000 -0.02858 -1.26885 D254 0.89005 -0.00306 -0.01932 0.00000 -0.01927 0.87078 D255 3.14134 0.00039 -0.00322 0.00000 -0.00318 3.13816 D256 0.01250 -0.00202 -0.01449 0.00000 -0.01441 -0.00192 D257 0.00097 -0.00208 -0.00426 0.00000 -0.00423 -0.00327 D258 -3.12787 -0.00450 -0.01553 0.00000 -0.01547 3.13985 D259 3.12810 0.00175 0.00878 0.00000 0.00874 3.13684 D260 -0.00275 0.00104 0.00077 0.00000 0.00078 -0.00197 D261 -0.00077 -0.00066 -0.00247 0.00000 -0.00247 -0.00323 D262 -3.13162 -0.00136 -0.01049 0.00000 -0.01043 3.14114 D263 -0.02792 0.00248 0.02277 0.00000 0.02272 -0.00520 D264 -3.10323 -0.00057 0.01374 0.00000 0.01366 -3.08957 D265 3.12445 0.00176 0.01473 0.00000 0.01472 3.13917 D266 0.04914 -0.00129 0.00570 0.00000 0.00567 0.05480 D267 0.34306 -0.00154 -0.01718 0.00000 -0.01718 0.32589 D268 2.42234 -0.00250 -0.01565 0.00000 -0.01565 2.40669 D269 -1.69014 -0.00384 -0.02215 0.00000 -0.02215 -1.71230 D270 -2.86670 0.00105 -0.00858 0.00000 -0.00858 -2.87527 D271 -0.78742 0.00009 -0.00705 0.00000 -0.00705 -0.79447 D272 1.38328 -0.00125 -0.01355 0.00000 -0.01356 1.36973 D273 -0.93115 0.00279 -0.00075 0.00000 -0.00074 -0.93190 D274 -3.02800 0.00283 0.00204 0.00000 0.00205 -3.02595 D275 1.15917 0.00317 0.00357 0.00000 0.00358 1.16276 D276 1.13701 -0.00193 -0.01430 0.00000 -0.01432 1.12269 D277 -0.95984 -0.00189 -0.01152 0.00000 -0.01153 -0.97137 D278 -3.05585 -0.00154 -0.00998 0.00000 -0.00999 -3.06584 D279 -3.10705 -0.00215 -0.00300 0.00000 -0.00300 -3.11004 D280 1.07929 -0.00211 -0.00021 0.00000 -0.00021 1.07908 D281 -1.01672 -0.00176 0.00132 0.00000 0.00133 -1.01539 D282 -1.17524 0.00107 0.00460 0.00000 0.00461 -1.17062 D283 3.02471 0.00267 -0.00119 0.00000 -0.00118 3.02353 D284 0.93345 0.00189 -0.00302 0.00000 -0.00303 0.93042 D285 3.01060 -0.00379 0.00394 0.00000 0.00394 3.01454 D286 0.92736 -0.00220 -0.00185 0.00000 -0.00186 0.92551 D287 -1.16390 -0.00298 -0.00368 0.00000 -0.00370 -1.16760 D288 0.96177 -0.00055 0.00375 0.00000 0.00377 0.96554 D289 -1.12147 0.00104 -0.00203 0.00000 -0.00203 -1.12350 D290 3.07046 0.00026 -0.00386 0.00000 -0.00387 3.06659 D291 -0.92354 0.00046 -0.00162 0.00000 -0.00161 -0.92516 D292 -3.01202 0.00075 -0.00333 0.00000 -0.00333 -3.01536 D293 1.18694 0.00101 -0.00978 0.00000 -0.00979 1.17715 D294 1.16379 -0.00047 -0.00339 0.00000 -0.00338 1.16041 D295 -0.92469 -0.00018 -0.00510 0.00000 -0.00510 -0.92979 D296 -3.00891 0.00007 -0.01155 0.00000 -0.01156 -3.02048 D297 -3.07968 -0.00084 0.00337 0.00000 0.00338 -3.07630 D298 1.11502 -0.00055 0.00166 0.00000 0.00166 1.11669 D299 -0.96920 -0.00029 -0.00479 0.00000 -0.00480 -0.97400 D300 -1.04284 0.00077 0.00644 0.00000 0.00644 -1.03639 D301 -3.13640 0.00115 0.00548 0.00000 0.00547 -3.13092 D302 1.05097 0.00096 0.00635 0.00000 0.00634 1.05731 D303 -3.08515 -0.00118 0.00399 0.00000 0.00399 -3.08116 D304 1.10448 -0.00080 0.00303 0.00000 0.00302 1.10750 D305 -0.99134 -0.00099 0.00389 0.00000 0.00389 -0.98745 D306 1.15821 -0.00052 -0.00396 0.00000 -0.00396 1.15425 D307 -0.93535 -0.00014 -0.00493 0.00000 -0.00493 -0.94027 D308 -3.03117 -0.00032 -0.00406 0.00000 -0.00406 -3.03523 Item Value Threshold Converged? Maximum Force 0.042168 0.000450 NO RMS Force 0.005281 0.000300 NO Maximum Displacement 1.265567 0.001800 NO RMS Displacement 0.309816 0.001200 NO Predicted change in Energy=-7.571747D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 12:43:49 2017, MaxMem= 2147483648 cpu: 123.1 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.00D-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 0.037353 -0.040188 -1.077430 2 33 0 -1.822758 -0.136752 0.841518 3 33 0 1.869884 0.124272 0.870788 4 6 0 -3.519914 -0.934419 0.150318 5 6 0 -3.537121 -2.103001 -0.650370 6 6 0 -4.772989 -2.633610 -1.060785 7 1 0 -4.788754 -3.507404 -1.723959 8 6 0 -5.975224 -2.069611 -0.634797 9 1 0 -6.931642 -2.491819 -0.969060 10 6 0 -5.954250 -0.966949 0.222620 11 1 0 -6.901141 -0.545540 0.580074 12 6 0 -4.742128 -0.388451 0.631730 13 6 0 -2.279716 -2.847950 -1.095980 14 1 0 -1.425346 -2.408363 -0.579855 15 6 0 -2.328089 -4.342706 -0.700176 16 1 0 -2.462001 -4.437729 0.384076 17 1 0 -1.388505 -4.823729 -0.994954 18 1 0 -3.163443 -4.837878 -1.209281 19 6 0 -2.039476 -2.693964 -2.615100 20 1 0 -2.882000 -3.126217 -3.169394 21 1 0 -1.115464 -3.215695 -2.894007 22 1 0 -1.945767 -1.633096 -2.875020 23 6 0 -4.774951 0.752582 1.651565 24 1 0 -3.878608 1.359321 1.511357 25 6 0 -5.992844 1.692355 1.518913 26 1 0 -6.050723 2.094712 0.500163 27 1 0 -5.885582 2.520711 2.229255 28 1 0 -6.918973 1.149291 1.741175 29 6 0 -4.717811 0.151416 3.075961 30 1 0 -5.618831 -0.447837 3.258205 31 1 0 -4.664283 0.960459 3.816001 32 1 0 -3.832767 -0.487971 3.178059 33 6 0 -1.846383 1.773394 0.152090 34 6 0 -2.352780 2.187649 -1.117633 35 6 0 -2.328558 3.557772 -1.446202 36 1 0 -2.744461 3.880513 -2.408605 37 6 0 -1.790548 4.504741 -0.580058 38 1 0 -1.794118 5.568165 -0.851111 39 6 0 -1.243832 4.088580 0.638805 40 1 0 -0.800204 4.833517 1.309328 41 6 0 -1.248121 2.740478 1.018714 42 6 0 -2.961001 1.253285 -2.157944 43 1 0 -2.792131 0.226919 -1.831939 44 6 0 -4.490876 1.461021 -2.263000 45 1 0 -4.958220 1.316333 -1.284442 46 1 0 -4.909324 0.736787 -2.972124 47 1 0 -4.699063 2.478537 -2.617361 48 6 0 -2.317152 1.411217 -3.555322 49 1 0 -2.492697 2.422638 -3.940750 50 1 0 -2.765110 0.683271 -4.242294 51 1 0 -1.236876 1.235461 -3.494800 52 6 0 -0.666291 2.365449 2.381964 53 1 0 -0.423556 1.302052 2.361824 54 6 0 0.634256 3.126192 2.720442 55 1 0 1.378030 2.961990 1.932214 56 1 0 1.028247 2.756079 3.674207 57 1 0 0.438021 4.201208 2.808372 58 6 0 -1.737950 2.580478 3.476040 59 1 0 -2.077003 3.624048 3.462222 60 1 0 -1.310467 2.351732 4.460732 61 1 0 -2.593478 1.920110 3.292321 62 6 0 3.528613 0.969024 0.131734 63 6 0 3.467953 2.144453 -0.658171 64 6 0 4.667704 2.701539 -1.139399 65 1 0 4.626730 3.593133 -1.777741 66 6 0 5.903303 2.144417 -0.814703 67 1 0 6.827451 2.571802 -1.225398 68 6 0 5.960853 1.041369 0.041990 69 1 0 6.937073 0.634782 0.330323 70 6 0 4.790622 0.446212 0.536755 71 6 0 2.174862 2.856810 -1.045127 72 1 0 1.348636 2.384969 -0.513069 73 6 0 2.196945 4.348723 -0.634821 74 1 0 2.408699 4.440063 0.437157 75 1 0 1.220106 4.796594 -0.851883 76 1 0 2.973141 4.878607 -1.199727 77 6 0 1.900190 2.727137 -2.563702 78 1 0 2.662287 3.282878 -3.124059 79 1 0 0.909771 3.139422 -2.793188 80 1 0 1.931254 1.673577 -2.864293 81 6 0 4.899776 -0.684389 1.563775 82 1 0 4.085166 -1.389677 1.385328 83 6 0 6.231361 -1.470246 1.505095 84 1 0 6.422326 -1.826074 0.485641 85 1 0 6.169430 -2.330711 2.181799 86 1 0 7.060943 -0.826114 1.819709 87 6 0 4.721191 -0.095242 2.987442 88 1 0 5.565076 0.567682 3.215432 89 1 0 4.690200 -0.911009 3.721333 90 1 0 3.787807 0.475799 3.046031 91 6 0 1.849605 -1.777042 0.159313 92 6 0 2.230949 -2.177879 -1.163766 93 6 0 2.024282 -3.511177 -1.571094 94 1 0 2.329283 -3.813452 -2.579886 95 6 0 1.443321 -4.444796 -0.720650 96 1 0 1.287026 -5.478130 -1.055799 97 6 0 1.057256 -4.056675 0.566288 98 1 0 0.595351 -4.795829 1.231560 99 6 0 1.242786 -2.747254 1.025225 100 6 0 2.964705 -1.268837 -2.150293 101 1 0 2.894682 -0.243454 -1.791003 102 6 0 4.462388 -1.659457 -2.188216 103 1 0 4.873488 -1.658260 -1.174983 104 1 0 5.013135 -0.936778 -2.802414 105 1 0 4.566336 -2.662473 -2.620561 106 6 0 2.379271 -1.316812 -3.579955 107 1 0 2.549098 -2.304230 -4.025818 108 1 0 2.873831 -0.556292 -4.195863 109 1 0 1.301747 -1.116333 -3.554213 110 6 0 0.849955 -2.447542 2.469566 111 1 0 0.793022 -1.364475 2.587917 112 6 0 -0.523599 -3.034463 2.863765 113 1 0 -1.289149 -2.717847 2.147154 114 1 0 -0.796009 -2.673311 3.862320 115 1 0 -0.479589 -4.130558 2.879668 116 6 0 1.956174 -2.961609 3.417917 117 1 0 2.087150 -4.042691 3.283006 118 1 0 1.673815 -2.758454 4.458924 119 1 0 2.903843 -2.455726 3.196747 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0752430 0.0453640 0.0398250 Leave Link 202 at Wed Mar 8 12:43:50 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9635.0447003688 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= -0.3500688183 Hartrees. Nuclear repulsion after empirical dispersion term = 9634.6946315506 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 12:43:50 2017, MaxMem= 2147483648 cpu: 0.9 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136055 LenP2D= 282794. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 4.01D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.53D-07 NDBF= 7214 NBFD= 7214 NRank= 7150 NBFDU= 7150 S*AI*S= 14.6712390311 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= 1529 1533 1540 1545 1546 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 12:54:02 2017, MaxMem= 2147483648 cpu: 3351.1 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 12:54:03 2017, MaxMem= 2147483648 cpu: 4.3 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 -0.001433 -0.002006 0.006843 Ang= -0.83 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999599 0.006932 0.007866 -0.026320 Ang= 3.25 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 2.29D-01 Max alpha theta= 6.958 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 8 12:54:24 2017, MaxMem= 2147483648 cpu: 110.8 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.65365529871 DIIS: error= 1.89D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65365529871 IErMin= 1 ErrMin= 1.89D-04 ErrMax= 1.89D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.03D-04 BMatP= 5.03D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.89D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 419.681 Goal= None Shift= 0.000 RMSDP=6.31D-05 MaxDP=9.93D-03 OVMax= 4.38D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 6.31D-05 CP: 1.00D+00 E= -6346.65410496148 Delta-E= -0.000449662779 Rises=F Damp=F DIIS: error= 1.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.65410496148 IErMin= 2 ErrMin= 1.31D-04 ErrMax= 1.31D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.26D-05 BMatP= 5.03D-04 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.31D-03 Coeff-Com: 0.113D+00 0.887D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.113D+00 0.887D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.16D-05 MaxDP=1.64D-03 DE=-4.50D-04 OVMax= 3.27D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.15D-05 CP: 1.00D+00 9.81D-01 E= -6346.65401025848 Delta-E= 0.000094703006 Rises=F Damp=F DIIS: error= 1.91D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.65410496148 IErMin= 2 ErrMin= 1.31D-04 ErrMax= 1.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-04 BMatP= 4.26D-05 IDIUse=3 WtCom= 4.20D-01 WtEn= 5.80D-01 Coeff-Com: 0.131D-01 0.634D+00 0.353D+00 Coeff-En: 0.000D+00 0.706D+00 0.294D+00 Coeff: 0.552D-02 0.676D+00 0.319D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=7.93D-06 MaxDP=1.19D-03 DE= 9.47D-05 OVMax= 2.51D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.70D-06 CP: 1.00D+00 9.89D-01 3.95D-01 E= -6346.65414151450 Delta-E= -0.000131256022 Rises=F Damp=F DIIS: error= 5.00D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.65414151450 IErMin= 4 ErrMin= 5.00D-05 ErrMax= 5.00D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.17D-06 BMatP= 4.26D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-02 0.420D+00 0.225D+00 0.354D+00 Coeff: 0.119D-02 0.420D+00 0.225D+00 0.354D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=2.72D-04 DE=-1.31D-04 OVMax= 7.44D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -6346.65471961236 Delta-E= -0.000578097857 Rises=F Damp=F DIIS: error= 3.56D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65471961236 IErMin= 1 ErrMin= 3.56D-05 ErrMax= 3.56D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.83D-06 BMatP= 9.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=2.72D-04 DE=-5.78D-04 OVMax= 1.48D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.46D-05 CP: 1.00D+00 E= -6346.65472555672 Delta-E= -0.000005944361 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.65472555672 IErMin= 1 ErrMin= 3.56D-05 ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.54D-06 BMatP= 9.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D+00 0.654D+00 Coeff: 0.346D+00 0.654D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=4.40D-06 MaxDP=5.40D-04 DE=-5.94D-06 OVMax= 1.74D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.40D-06 CP: 1.00D+00 9.98D-01 E= -6346.65471610359 Delta-E= 0.000009453131 Rises=F Damp=F DIIS: error= 7.10D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.65472555672 IErMin= 1 ErrMin= 3.56D-05 ErrMax= 7.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 4.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.176D-01 0.616D+00 0.366D+00 Coeff: 0.176D-01 0.616D+00 0.366D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.03D-06 MaxDP=4.49D-04 DE= 9.45D-06 OVMax= 1.02D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 1.01D+00 4.36D-01 E= -6346.65473071012 Delta-E= -0.000014606534 Rises=F Damp=F DIIS: error= 1.13D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.65473071012 IErMin= 4 ErrMin= 1.13D-05 ErrMax= 1.13D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-07 BMatP= 4.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.697D-02 0.390D+00 0.252D+00 0.365D+00 Coeff: -0.697D-02 0.390D+00 0.252D+00 0.365D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=6.87D-07 MaxDP=1.89D-04 DE=-1.46D-05 OVMax= 1.92D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 3.55D-07 CP: 1.00D+00 1.01D+00 4.45D-01 6.63D-01 E= -6346.65473126049 Delta-E= -0.000000550368 Rises=F Damp=F DIIS: error= 2.03D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.65473126049 IErMin= 5 ErrMin= 2.03D-06 ErrMax= 2.03D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.01D-08 BMatP= 5.13D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.503D-02 0.180D+00 0.118D+00 0.210D+00 0.498D+00 Coeff: -0.503D-02 0.180D+00 0.118D+00 0.210D+00 0.498D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.71D-07 MaxDP=4.32D-05 DE=-5.50D-07 OVMax= 4.71D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.21D-07 CP: 1.00D+00 1.01D+00 4.42D-01 6.11D-01 7.80D-01 E= -6346.65473127644 Delta-E= -0.000000015953 Rises=F Damp=F DIIS: error= 1.32D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.65473127644 IErMin= 6 ErrMin= 1.32D-06 ErrMax= 1.32D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.97D-09 BMatP= 2.01D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-02 0.714D-01 0.479D-01 0.924D-01 0.327D+00 0.464D+00 Coeff: -0.241D-02 0.714D-01 0.479D-01 0.924D-01 0.327D+00 0.464D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=7.40D-08 MaxDP=9.73D-06 DE=-1.60D-08 OVMax= 2.47D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.27D-08 CP: 1.00D+00 1.01D+00 4.40D-01 6.06D-01 8.19D-01 CP: 6.11D-01 E= -6346.65473128011 Delta-E= -0.000000003667 Rises=F Damp=F DIIS: error= 8.88D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.65473128011 IErMin= 7 ErrMin= 8.88D-07 ErrMax= 8.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-09 BMatP= 3.97D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.257D-01 0.178D-01 0.362D-01 0.166D+00 0.373D+00 Coeff-Com: 0.382D+00 Coeff: -0.106D-02 0.257D-01 0.178D-01 0.362D-01 0.166D+00 0.373D+00 Coeff: 0.382D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.55D-08 MaxDP=4.96D-06 DE=-3.67D-09 OVMax= 1.18D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.95D-08 CP: 1.00D+00 1.01D+00 4.41D-01 6.08D-01 7.93D-01 CP: 7.30D-01 5.55D-01 E= -6346.65473128300 Delta-E= -0.000000002887 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.65473128300 IErMin= 8 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-10 BMatP= 1.46D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.398D-03 0.780D-02 0.563D-02 0.122D-01 0.677D-01 0.191D+00 Coeff-Com: 0.261D+00 0.455D+00 Coeff: -0.398D-03 0.780D-02 0.563D-02 0.122D-01 0.677D-01 0.191D+00 Coeff: 0.261D+00 0.455D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=9.43D-09 MaxDP=1.46D-06 DE=-2.89D-09 OVMax= 3.63D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.52D-09 CP: 1.00D+00 1.01D+00 4.42D-01 6.09D-01 7.96D-01 CP: 7.14D-01 6.05D-01 7.59D-01 E= -6346.65473128240 Delta-E= 0.000000000593 Rises=F Damp=F DIIS: error= 8.68D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -6346.65473128300 IErMin= 9 ErrMin= 8.68D-08 ErrMax= 8.68D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-11 BMatP= 1.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.136D-03 0.205D-02 0.158D-02 0.401D-02 0.264D-01 0.846D-01 Coeff-Com: 0.133D+00 0.324D+00 0.425D+00 Coeff: -0.136D-03 0.205D-02 0.158D-02 0.401D-02 0.264D-01 0.846D-01 Coeff: 0.133D+00 0.324D+00 0.425D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.43D-09 MaxDP=3.80D-07 DE= 5.93D-10 OVMax= 1.65D-06 SCF Done: E(RB97D) = -6346.65473128 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0027 KE= 6.329754944644D+03 PE=-3.431177252055D+04 EE= 1.200066821307D+04 Leave Link 502 at Wed Mar 8 13:05:27 2017, MaxMem= 2147483648 cpu: 3675.9 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136055 LenP2D= 282794. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 13:05:37 2017, MaxMem= 2147483648 cpu: 53.0 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 13:05:37 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 13:07:20 2017, MaxMem= 2147483648 cpu: 573.4 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 8.37962516D-02-8.26518085D-02-4.75373163D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.001522345 -0.002141738 -0.005254000 2 33 0.001443334 -0.001268799 0.006380675 3 33 -0.000915364 0.004615163 0.003369193 4 6 -0.000702203 -0.001086284 0.000689746 5 6 0.000349729 -0.002178743 -0.000315649 6 6 -0.001232359 -0.001700566 -0.000197879 7 1 -0.002341458 0.004432665 0.002272828 8 6 -0.001708879 -0.002963376 -0.001805633 9 1 0.002632137 0.004539563 0.000704796 10 6 -0.001931743 -0.000457414 0.001093876 11 1 0.005917522 -0.000675531 -0.001841497 12 6 -0.001868626 -0.001841427 -0.000901919 13 6 -0.001289962 -0.002435695 -0.001634234 14 1 0.003015728 0.000403906 0.001487523 15 6 -0.003312294 0.004954319 -0.003211168 16 1 0.000902944 -0.001518119 0.000596278 17 1 0.000449922 -0.000789353 0.000812588 18 1 0.001442666 -0.001323274 0.001341363 19 6 -0.000903623 0.001397026 0.005886144 20 1 0.000091436 -0.000186713 -0.001666305 21 1 0.000305639 -0.000012542 -0.001647350 22 1 0.000148956 -0.000643827 -0.001985801 23 6 -0.001664830 -0.003648350 0.001198234 24 1 -0.001212040 0.001736070 -0.000854412 25 6 0.007434329 -0.000304507 -0.001232849 26 1 -0.002174899 0.000238691 0.000179265 27 1 -0.001348664 -0.000244264 0.000130428 28 1 -0.002931798 0.001642557 0.000375487 29 6 0.000129858 0.000616931 -0.004652384 30 1 0.000138507 -0.000130873 0.001266740 31 1 -0.000102562 -0.000134966 0.001833725 32 1 -0.000243542 0.000187089 0.001611788 33 6 0.000289038 0.000659175 -0.000727446 34 6 -0.003306715 0.002663202 -0.002331528 35 6 -0.001279188 0.000975901 -0.002020469 36 1 0.002253230 0.001403557 0.005017683 37 6 -0.001768313 0.001128046 -0.000492523 38 1 0.003134126 -0.003336170 0.002759670 39 6 -0.000729574 0.003092221 -0.000046074 40 1 -0.000380366 -0.005598963 -0.002261925 41 6 0.000083718 0.000535928 -0.002203831 42 6 -0.001716024 -0.001919190 -0.000304706 43 1 0.000409326 -0.001876072 0.000224236 44 6 0.004950152 0.003288912 0.001931775 45 1 -0.001238490 -0.001125103 -0.001125689 46 1 -0.001423431 -0.000678537 0.000159952 47 1 -0.001352680 -0.000611640 -0.000343024 48 6 -0.002067623 0.001930709 0.005857944 49 1 0.000998541 -0.001104168 -0.002310631 50 1 0.000340201 -0.000117065 -0.001366700 51 1 0.000672870 -0.000071831 -0.002127430 52 6 -0.003356567 0.003842769 -0.001216274 53 1 0.001883324 0.000334433 0.001350725 54 6 -0.002481853 -0.007092081 -0.001420167 55 1 0.000479871 0.002080398 0.000486920 56 1 0.000644813 0.001221295 -0.000225173 57 1 0.001823531 0.002615057 0.001401841 58 6 0.004071299 -0.001105576 -0.003590173 59 1 -0.001018410 0.000322281 0.001165179 60 1 -0.001124741 -0.000283052 0.001332838 61 1 -0.001046483 0.000977425 0.000878096 62 6 0.000311023 0.000206614 -0.000283512 63 6 0.002431246 0.002015135 -0.001881474 64 6 0.000769905 0.001706100 -0.001285316 65 1 0.002396534 -0.002703117 0.004304904 66 6 0.001790681 0.001812129 -0.002795669 67 1 -0.003208715 -0.002614949 0.003695492 68 6 0.002311805 0.000680724 0.000238490 69 1 -0.005679898 -0.001228318 -0.002656058 70 6 0.000373242 0.000661345 -0.001360848 71 6 0.001770401 0.001953033 -0.004308077 72 1 -0.002893787 0.000809107 0.001387609 73 6 0.002996191 -0.005823146 0.001925091 74 1 -0.001222601 0.001413173 -0.000644858 75 1 -0.000416106 0.001194151 -0.000097446 76 1 -0.001436220 0.001717958 0.000117646 77 6 -0.000194300 0.001982341 0.006413408 78 1 0.000407515 -0.000949653 -0.001332851 79 1 -0.000284362 -0.000692279 -0.001502842 80 1 -0.000238263 -0.000864982 -0.001950004 81 6 0.003020942 0.006129384 -0.001008449 82 1 0.000865286 -0.002965881 0.000289367 83 6 -0.008077327 -0.003378729 -0.001472278 84 1 0.002062311 0.000056469 0.000198531 85 1 0.001300085 0.000775337 0.000263597 86 1 0.002602340 -0.000383832 0.001232201 87 6 0.000461509 -0.004339075 -0.003880117 88 1 -0.000298169 0.000870433 0.000767093 89 1 -0.000269602 0.001251514 0.001375568 90 1 -0.000269663 0.001048040 0.001870238 91 6 0.001100918 -0.003243031 0.002365870 92 6 0.002889500 -0.000644567 -0.001601498 93 6 0.000780743 -0.002102574 -0.000487515 94 1 -0.002235867 0.002325985 0.004958822 95 6 0.000882890 -0.002728922 0.000013431 96 1 -0.002346931 0.004844903 -0.000147472 97 6 0.001007952 -0.002348972 0.001916695 98 1 0.000891012 0.003315458 -0.005188294 99 6 0.000393285 -0.002318709 -0.002410852 100 6 0.003282899 -0.003283010 0.000058434 101 1 -0.000184940 0.002025079 -0.000807382 102 6 -0.006282615 0.000431867 0.001300820 103 1 0.001837689 0.001242803 -0.000343486 104 1 0.001641944 0.000393354 0.000010272 105 1 0.001489043 0.000368048 0.000050233 106 6 0.000757647 0.002587030 0.005584399 107 1 -0.000666696 -0.000375680 -0.002834957 108 1 0.000304038 -0.000913718 -0.001354414 109 1 0.000008319 -0.000844558 -0.002351442 110 6 0.000355816 -0.002676354 0.000760652 111 1 -0.002229084 0.001050237 0.000610139 112 6 0.003492867 0.003343479 -0.004402437 113 1 -0.000909993 -0.001212797 0.001468601 114 1 -0.000471103 -0.001083496 0.000890427 115 1 -0.001992106 -0.000875258 0.002145241 116 6 -0.003254280 0.000186786 -0.003455963 117 1 0.001022117 0.000319607 0.001050679 118 1 0.001173447 0.000592058 0.000974906 119 1 0.001140382 0.000056451 0.001123968 ------------------------------------------------------------------- Cartesian Forces: Max 0.008077327 RMS 0.002250107 Leave Link 716 at Wed Mar 8 13:07:20 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.010295315 RMS 0.001696806 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 = .16968D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 6 ITU= 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00228 0.00230 0.00230 0.00230 0.00230 Eigenvalues --- 0.00276 0.00278 0.00280 0.00294 0.00312 Eigenvalues --- 0.00316 0.00318 0.00349 0.00387 0.00387 Eigenvalues --- 0.00400 0.00402 0.00405 0.00406 0.00407 Eigenvalues --- 0.00428 0.00444 0.00453 0.00457 0.00493 Eigenvalues --- 0.00498 0.00536 0.00541 0.00551 0.00654 Eigenvalues --- 0.01305 0.01321 0.01366 0.01377 0.01387 Eigenvalues --- 0.01410 0.01431 0.01441 0.01455 0.01473 Eigenvalues --- 0.01488 0.01722 0.01884 0.01957 0.01980 Eigenvalues --- 0.02122 0.02133 0.02152 0.02171 0.02251 Eigenvalues --- 0.02277 0.02286 0.02299 0.02305 0.02337 Eigenvalues --- 0.02351 0.02355 0.02361 0.02391 0.02395 Eigenvalues --- 0.02401 0.02413 0.02431 0.02452 0.02477 Eigenvalues --- 0.02496 0.03765 0.03806 0.03854 0.03866 Eigenvalues --- 0.03873 0.03905 0.03929 0.03978 0.04854 Eigenvalues --- 0.04862 0.04874 0.04892 0.04912 0.04925 Eigenvalues --- 0.04940 0.04982 0.05551 0.05571 0.05583 Eigenvalues --- 0.05600 0.05612 0.05649 0.05670 0.05672 Eigenvalues --- 0.05687 0.05693 0.05694 0.05700 0.05704 Eigenvalues --- 0.05708 0.05711 0.05718 0.05723 0.05724 Eigenvalues --- 0.05733 0.05742 0.05743 0.05743 0.05750 Eigenvalues --- 0.05756 0.05764 0.05767 0.05777 0.05778 Eigenvalues --- 0.05788 0.05793 0.05810 0.05813 0.05818 Eigenvalues --- 0.05822 0.05823 0.05842 0.05849 0.05854 Eigenvalues --- 0.05865 0.05873 0.07683 0.07817 0.09404 Eigenvalues --- 0.09659 0.10740 0.11053 0.13487 0.13687 Eigenvalues --- 0.14225 0.14317 0.14812 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16033 0.16380 0.16447 0.16619 Eigenvalues --- 0.16640 0.16653 0.16763 0.16845 0.16861 Eigenvalues --- 0.18202 0.18214 0.18296 0.18309 0.18314 Eigenvalues --- 0.18316 0.18390 0.18404 0.20193 0.21987 Eigenvalues --- 0.22072 0.22079 0.22084 0.22407 0.23404 Eigenvalues --- 0.23407 0.23417 0.23489 0.24600 0.24782 Eigenvalues --- 0.24786 0.24799 0.24813 0.24816 0.24856 Eigenvalues --- 0.24891 0.24919 0.24947 0.24955 0.24962 Eigenvalues --- 0.24975 0.24991 0.24998 0.24999 0.28768 Eigenvalues --- 0.28789 0.28798 0.28886 0.29026 0.29063 Eigenvalues --- 0.29071 0.29546 0.29553 0.29556 0.29653 Eigenvalues --- 0.29675 0.29679 0.29701 0.29727 0.29837 Eigenvalues --- 0.29943 0.30024 0.30047 0.30337 0.30589 Eigenvalues --- 0.30665 0.30713 0.30825 0.38715 0.39091 Eigenvalues --- 0.39812 0.40165 0.40909 0.41059 0.41341 Eigenvalues --- 0.42126 0.42260 0.43928 0.44278 0.44785 Eigenvalues --- 0.45041 0.46475 0.46843 0.47292 0.47507 Eigenvalues --- 0.47583 0.47645 0.47686 0.47700 0.47721 Eigenvalues --- 0.47725 0.47798 0.47848 0.48173 0.48275 Eigenvalues --- 0.48687 0.48829 0.49983 0.50385 0.50465 Eigenvalues --- 0.50693 0.50996 0.51107 0.51128 0.51180 Eigenvalues --- 0.51222 0.51248 0.51262 0.51281 0.51284 Eigenvalues --- 0.51284 0.51290 0.51291 0.51293 0.51306 Eigenvalues --- 0.51316 0.51322 0.51331 0.51332 0.51334 Eigenvalues --- 0.51335 0.51347 0.51357 0.51364 0.51373 Eigenvalues --- 0.51382 0.51386 0.51389 0.51402 0.51412 Eigenvalues --- 0.51418 0.51424 0.51428 0.51429 0.51430 Eigenvalues --- 0.51443 0.51453 0.51459 0.51464 0.51468 Eigenvalues --- 0.51476 0.51481 0.51486 0.51506 0.51512 Eigenvalues --- 0.51518 0.51529 0.51584 0.54137 0.57489 Eigenvalues --- 0.57533 0.57584 0.57606 0.57625 0.57650 Eigenvalues --- 0.57717 0.57772 0.57797 0.57809 0.57890 Eigenvalues --- 0.79082 RFO step: Lambda=-2.21540736D-02 EMin= 2.28410402D-03 Quartic linear search produced a step of -0.21376. Maximum step size ( 0.252) exceeded in Quadratic search. -- Step size scaled by 0.559 Iteration 1 RMS(Cart)= 0.24429903 RMS(Int)= 0.00448304 Iteration 2 RMS(Cart)= 0.02599951 RMS(Int)= 0.00008526 Iteration 3 RMS(Cart)= 0.00017752 RMS(Int)= 0.00007524 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007524 ITry= 1 IFail=0 DXMaxC= 1.28D+00 DCOld= 1.00D+10 DXMaxT= 2.52D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.05363 0.00517 -0.00295 0.06175 0.05880 5.11243 R2 5.06389 0.00494 -0.00241 0.05384 0.05144 5.11533 R3 3.77679 0.00289 -0.00123 0.02574 0.02451 3.80130 R4 3.83783 0.00343 -0.00265 0.04754 0.04490 3.88273 R5 3.78473 0.00224 -0.00167 0.03003 0.02836 3.81310 R6 3.83647 0.00336 -0.00300 0.05223 0.04923 3.88570 R7 2.67714 0.00092 -0.00036 0.00626 0.00590 2.68304 R8 2.68823 0.00214 -0.00037 0.00786 0.00749 2.69572 R9 2.65730 -0.00173 0.00016 -0.00512 -0.00495 2.65235 R10 2.88738 0.00084 -0.00017 0.00367 0.00349 2.89087 R11 2.07316 -0.00547 -0.00003 -0.01312 -0.01315 2.06001 R12 2.63543 -0.00394 0.00041 -0.01123 -0.01083 2.62460 R13 2.07417 -0.00528 -0.00005 -0.01268 -0.01273 2.06144 R14 2.63985 -0.00338 0.00037 -0.01058 -0.01022 2.62963 R15 2.07178 -0.00616 0.00004 -0.01485 -0.01481 2.05697 R16 2.65321 -0.00167 0.00009 -0.00401 -0.00392 2.64929 R17 2.89264 0.00082 -0.00040 0.00702 0.00662 2.89926 R18 2.06108 0.00193 -0.00051 0.00431 0.00379 2.06487 R19 2.92346 -0.00141 0.00017 -0.00539 -0.00522 2.91824 R20 2.92093 -0.00071 -0.00003 -0.00152 -0.00156 2.91937 R21 2.07230 0.00017 -0.00044 -0.00012 -0.00057 2.07174 R22 2.07103 0.00025 -0.00046 0.00026 -0.00019 2.07084 R23 2.07199 0.00040 -0.00046 0.00044 -0.00002 2.07197 R24 2.07348 0.00056 -0.00048 0.00091 0.00043 2.07391 R25 2.07336 0.00061 -0.00049 0.00109 0.00059 2.07395 R26 2.07163 0.00054 -0.00045 0.00031 -0.00014 2.07149 R27 2.06251 0.00128 -0.00048 0.00317 0.00269 2.06520 R28 2.91780 -0.00081 -0.00005 -0.00138 -0.00143 2.91637 R29 2.92363 0.00004 -0.00016 0.00094 0.00078 2.92441 R30 2.07276 0.00019 -0.00042 -0.00047 -0.00089 2.07187 R31 2.07204 0.00033 -0.00045 0.00017 -0.00028 2.07176 R32 2.07184 0.00026 -0.00044 -0.00001 -0.00045 2.07140 R33 2.07367 0.00059 -0.00049 0.00090 0.00042 2.07408 R34 2.07446 0.00065 -0.00050 0.00125 0.00074 2.07521 R35 2.07228 0.00004 -0.00043 -0.00039 -0.00082 2.07147 R36 2.69923 0.00119 -0.00115 0.01901 0.01786 2.71709 R37 2.70185 0.00187 -0.00016 0.00442 0.00426 2.70611 R38 2.66296 -0.00225 0.00017 -0.00537 -0.00520 2.65776 R39 2.88158 0.00184 -0.00025 0.00601 0.00576 2.88734 R40 2.07298 -0.00567 -0.00002 -0.01346 -0.01348 2.05950 R41 2.62965 -0.00371 0.00040 -0.01128 -0.01088 2.61877 R42 2.07384 -0.00532 -0.00005 -0.01275 -0.01280 2.06104 R43 2.64407 -0.00389 0.00052 -0.01370 -0.01318 2.63089 R44 2.07125 -0.00599 0.00004 -0.01463 -0.01459 2.05666 R45 2.64678 -0.00152 0.00020 -0.00534 -0.00514 2.64164 R46 2.88926 0.00096 -0.00028 0.00559 0.00531 2.89457 R47 2.05991 0.00142 -0.00027 0.00001 -0.00025 2.05966 R48 2.92432 -0.00123 0.00021 -0.00587 -0.00566 2.91866 R49 2.92276 -0.00005 -0.00008 0.00008 0.00000 2.92276 R50 2.06743 -0.00058 -0.00008 -0.00638 -0.00646 2.06097 R51 2.07222 0.00046 -0.00046 0.00042 -0.00004 2.07219 R52 2.07376 0.00074 -0.00052 0.00161 0.00109 2.07485 R53 2.07211 0.00022 -0.00045 0.00014 -0.00031 2.07180 R54 2.07225 0.00058 -0.00048 0.00083 0.00035 2.07260 R55 2.07143 0.00062 -0.00051 0.00143 0.00092 2.07235 R56 2.06157 0.00147 -0.00053 0.00417 0.00364 2.06521 R57 2.91822 -0.00087 0.00005 -0.00293 -0.00288 2.91533 R58 2.92248 -0.00078 -0.00001 -0.00213 -0.00214 2.92034 R59 2.07136 0.00000 -0.00036 -0.00156 -0.00192 2.06943 R60 2.07171 0.00033 -0.00045 0.00021 -0.00024 2.07147 R61 2.07173 0.00029 -0.00043 -0.00021 -0.00064 2.07109 R62 2.07370 0.00065 -0.00049 0.00107 0.00058 2.07428 R63 2.07413 0.00063 -0.00049 0.00100 0.00051 2.07464 R64 2.07161 -0.00047 -0.00043 -0.00087 -0.00130 2.07032 R65 2.67866 0.00077 -0.00041 0.00681 0.00640 2.68506 R66 2.69247 -0.00024 -0.00058 0.00829 0.00771 2.70018 R67 2.65997 -0.00191 0.00023 -0.00623 -0.00600 2.65397 R68 2.88409 0.00127 -0.00025 0.00506 0.00482 2.88891 R69 2.07362 -0.00561 -0.00003 -0.01333 -0.01336 2.06026 R70 2.63379 -0.00390 0.00039 -0.01138 -0.01100 2.62280 R71 2.07472 -0.00546 -0.00004 -0.01302 -0.01306 2.06167 R72 2.64153 -0.00313 0.00038 -0.01043 -0.01005 2.63148 R73 2.07135 -0.00629 0.00006 -0.01530 -0.01524 2.05611 R74 2.65131 -0.00128 0.00007 -0.00304 -0.00297 2.64834 R75 2.89378 0.00060 -0.00071 0.01167 0.01096 2.90474 R76 2.06003 0.00177 -0.00055 0.00490 0.00435 2.06438 R77 2.92428 -0.00131 0.00013 -0.00467 -0.00454 2.91974 R78 2.92653 -0.00117 0.00009 -0.00399 -0.00390 2.92263 R79 2.07209 0.00008 -0.00040 -0.00086 -0.00126 2.07083 R80 2.07175 0.00016 -0.00044 -0.00011 -0.00055 2.07119 R81 2.07214 0.00037 -0.00046 0.00039 -0.00007 2.07207 R82 2.07323 0.00055 -0.00048 0.00082 0.00034 2.07356 R83 2.07317 0.00075 -0.00049 0.00132 0.00082 2.07399 R84 2.07122 0.00050 -0.00046 0.00055 0.00009 2.07131 R85 2.06393 0.00263 -0.00054 0.00532 0.00478 2.06871 R86 2.92397 -0.00223 -0.00013 -0.00202 -0.00215 2.92182 R87 2.93109 -0.00038 0.00001 -0.00168 -0.00167 2.92942 R88 2.07213 0.00061 -0.00030 -0.00198 -0.00228 2.06986 R89 2.07196 0.00031 -0.00046 0.00021 -0.00025 2.07171 R90 2.07190 0.00041 -0.00045 0.00025 -0.00020 2.07169 R91 2.07318 0.00066 -0.00049 0.00102 0.00053 2.07372 R92 2.07443 0.00064 -0.00050 0.00111 0.00062 2.07505 R93 2.07072 0.00022 -0.00046 0.00021 -0.00025 2.07047 R94 2.71005 0.00123 -0.00124 0.02050 0.01927 2.72932 R95 2.71184 -0.00095 -0.00004 -0.00083 -0.00086 2.71098 R96 2.66332 -0.00182 0.00011 -0.00413 -0.00402 2.65930 R97 2.88948 0.00168 -0.00003 0.00279 0.00276 2.89224 R98 2.07187 -0.00590 0.00001 -0.01401 -0.01401 2.05786 R99 2.62693 -0.00311 0.00037 -0.00994 -0.00958 2.61735 R100 2.07400 -0.00538 -0.00005 -0.01282 -0.01287 2.06112 R101 2.64284 -0.00326 0.00056 -0.01330 -0.01276 2.63009 R102 2.07207 -0.00618 0.00003 -0.01477 -0.01474 2.05733 R103 2.64536 -0.00153 0.00015 -0.00503 -0.00489 2.64048 R104 2.88471 0.00158 -0.00035 0.00720 0.00685 2.89155 R105 2.05746 0.00174 -0.00031 0.00104 0.00073 2.05819 R106 2.92577 -0.00057 0.00059 -0.01067 -0.01008 2.91569 R107 2.92082 0.00043 -0.00011 0.00120 0.00109 2.92191 R108 2.06633 0.00080 0.00014 -0.00864 -0.00850 2.05783 R109 2.07253 0.00041 -0.00045 0.00020 -0.00025 2.07228 R110 2.07334 0.00059 -0.00052 0.00143 0.00091 2.07425 R111 2.07236 0.00019 -0.00045 0.00002 -0.00043 2.07193 R112 2.07209 0.00056 -0.00048 0.00081 0.00034 2.07243 R113 2.07174 0.00011 -0.00050 0.00074 0.00025 2.07199 R114 2.06169 0.00200 -0.00057 0.00531 0.00474 2.06643 R115 2.91932 -0.00012 -0.00014 0.00080 0.00066 2.91998 R116 2.91983 0.00024 -0.00019 0.00162 0.00144 2.92127 R117 2.06996 0.00015 -0.00042 -0.00042 -0.00084 2.06912 R118 2.07160 0.00045 -0.00047 0.00055 0.00009 2.07169 R119 2.07321 0.00023 -0.00043 -0.00023 -0.00067 2.07254 R120 2.07362 0.00060 -0.00049 0.00093 0.00045 2.07407 R121 2.07414 0.00059 -0.00049 0.00090 0.00041 2.07455 R122 2.07260 0.00011 -0.00045 -0.00006 -0.00050 2.07210 A1 1.52697 -0.00761 0.00020 -0.01449 -0.01429 1.51269 A2 1.93574 -0.00005 -0.00172 0.02698 0.02530 1.96104 A3 1.29796 0.00102 0.00102 -0.01599 -0.01538 1.28258 A4 1.82152 -0.00250 -0.00392 0.05156 0.04754 1.86905 A5 1.90073 0.00141 -0.00317 0.05869 0.05540 1.95613 A6 1.24602 0.00684 0.00218 -0.01339 -0.01177 1.23425 A7 1.84831 -0.00705 -0.00319 0.03213 0.02885 1.87716 A8 2.13530 -0.00216 -0.00017 -0.00018 -0.00036 2.13494 A9 2.04808 0.00356 0.00004 0.00617 0.00622 2.05430 A10 2.09141 -0.00128 0.00030 -0.00554 -0.00525 2.08617 A11 2.07932 -0.00066 0.00012 -0.00289 -0.00277 2.07655 A12 2.16157 0.00110 -0.00054 0.01017 0.00964 2.17121 A13 2.04224 -0.00044 0.00042 -0.00729 -0.00687 2.03537 A14 2.08243 -0.00081 0.00018 -0.00398 -0.00381 2.07863 A15 2.11285 0.00159 -0.00034 0.00779 0.00745 2.12030 A16 2.08790 -0.00078 0.00016 -0.00383 -0.00367 2.08423 A17 2.09739 0.00024 -0.00013 0.00282 0.00268 2.10007 A18 2.08720 -0.00015 0.00018 -0.00345 -0.00328 2.08392 A19 2.09859 -0.00010 -0.00004 0.00060 0.00055 2.09915 A20 2.08352 -0.00167 0.00047 -0.01055 -0.01008 2.07344 A21 2.11418 0.00137 -0.00025 0.00619 0.00593 2.12012 A22 2.08548 0.00029 -0.00021 0.00435 0.00414 2.08961 A23 2.07716 -0.00086 0.00006 -0.00227 -0.00221 2.07495 A24 2.12937 0.00129 -0.00006 0.00340 0.00333 2.13271 A25 2.07460 -0.00041 0.00000 -0.00079 -0.00080 2.07380 A26 1.88613 0.00091 -0.00047 0.00996 0.00949 1.89562 A27 1.95059 0.00040 -0.00010 0.00278 0.00269 1.95328 A28 1.94547 -0.00078 0.00004 -0.00181 -0.00177 1.94370 A29 1.86800 -0.00138 0.00080 -0.01627 -0.01547 1.85253 A30 1.87882 0.00025 -0.00026 0.00406 0.00377 1.88259 A31 1.93111 0.00059 0.00000 0.00098 0.00097 1.93208 A32 1.91825 0.00195 -0.00058 0.01329 0.01262 1.93087 A33 1.90547 0.00076 -0.00016 0.00435 0.00415 1.90962 A34 1.91918 0.00281 -0.00083 0.01933 0.01840 1.93758 A35 1.90985 -0.00155 0.00049 -0.01139 -0.01091 1.89894 A36 1.90384 -0.00219 0.00056 -0.01343 -0.01301 1.89082 A37 1.90717 -0.00182 0.00053 -0.01244 -0.01195 1.89522 A38 1.91548 0.00151 -0.00038 0.00927 0.00884 1.92432 A39 1.91066 0.00152 -0.00041 0.01000 0.00953 1.92019 A40 1.92060 0.00222 -0.00080 0.01702 0.01615 1.93675 A41 1.90808 -0.00147 0.00042 -0.00975 -0.00936 1.89871 A42 1.90402 -0.00200 0.00063 -0.01441 -0.01385 1.89017 A43 1.90489 -0.00183 0.00054 -0.01251 -0.01206 1.89283 A44 1.88724 -0.00001 -0.00006 0.00087 0.00088 1.88812 A45 1.99695 0.00159 -0.00080 0.01607 0.01529 2.01224 A46 1.89965 -0.00035 -0.00007 0.00102 0.00092 1.90057 A47 1.87381 -0.00155 0.00086 -0.01857 -0.01770 1.85611 A48 1.87964 0.00068 -0.00002 0.00273 0.00265 1.88228 A49 1.92275 -0.00039 0.00013 -0.00289 -0.00283 1.91992 A50 1.92270 0.00253 -0.00099 0.02111 0.01990 1.94261 A51 1.90392 0.00038 0.00006 -0.00025 -0.00018 1.90374 A52 1.92559 0.00363 -0.00108 0.02489 0.02360 1.94919 A53 1.90683 -0.00165 0.00059 -0.01299 -0.01240 1.89443 A54 1.90225 -0.00226 0.00045 -0.01122 -0.01116 1.89108 A55 1.90234 -0.00273 0.00100 -0.02234 -0.02130 1.88104 A56 1.91216 0.00086 -0.00024 0.00547 0.00521 1.91737 A57 1.91356 0.00183 -0.00050 0.01190 0.01135 1.92491 A58 1.91993 0.00185 -0.00059 0.01325 0.01260 1.93253 A59 1.90768 -0.00156 0.00049 -0.01134 -0.01087 1.89681 A60 1.90585 -0.00139 0.00041 -0.00952 -0.00914 1.89671 A61 1.90455 -0.00164 0.00043 -0.01007 -0.00973 1.89482 A62 2.18789 -0.00221 -0.00342 0.04843 0.04501 2.23290 A63 2.01037 0.00393 0.00278 -0.03570 -0.03292 1.97745 A64 2.08402 -0.00170 0.00071 -0.01287 -0.01216 2.07186 A65 2.07505 0.00003 0.00030 -0.00473 -0.00442 2.07063 A66 2.17749 -0.00086 -0.00215 0.03138 0.02923 2.20673 A67 2.03036 0.00081 0.00180 -0.02666 -0.02486 2.00550 A68 2.07613 -0.00040 0.00033 -0.00556 -0.00523 2.07090 A69 2.12136 0.00072 -0.00058 0.00992 0.00934 2.13071 A70 2.08569 -0.00032 0.00024 -0.00436 -0.00412 2.08157 A71 2.09953 -0.00011 -0.00010 0.00181 0.00171 2.10124 A72 2.08389 0.00064 0.00008 -0.00075 -0.00069 2.08321 A73 2.09977 -0.00053 0.00002 -0.00106 -0.00104 2.09873 A74 2.08165 -0.00125 0.00028 -0.00697 -0.00669 2.07496 A75 2.11925 0.00095 0.00009 0.00039 0.00047 2.11973 A76 2.08228 0.00030 -0.00037 0.00658 0.00621 2.08849 A77 2.08049 -0.00062 -0.00059 0.00813 0.00754 2.08803 A78 2.13385 0.00182 0.00101 -0.01202 -0.01100 2.12285 A79 2.06778 -0.00118 -0.00039 0.00379 0.00339 2.07117 A80 1.88717 0.00059 -0.00060 0.00912 0.00851 1.89568 A81 1.93734 -0.00075 -0.00004 -0.00048 -0.00055 1.93679 A82 1.96901 0.00035 0.00035 -0.00226 -0.00193 1.96708 A83 1.87534 -0.00017 -0.00070 0.00659 0.00587 1.88120 A84 1.87744 -0.00036 0.00025 -0.00400 -0.00373 1.87371 A85 1.91400 0.00033 0.00066 -0.00829 -0.00764 1.90636 A86 1.92180 0.00223 -0.00096 0.01946 0.01841 1.94021 A87 1.90975 0.00142 -0.00038 0.00908 0.00864 1.91838 A88 1.91128 0.00120 -0.00016 0.00558 0.00538 1.91666 A89 1.90505 -0.00190 0.00055 -0.01328 -0.01283 1.89222 A90 1.90754 -0.00151 0.00050 -0.01060 -0.01018 1.89736 A91 1.90834 -0.00148 0.00045 -0.01050 -0.01006 1.89828 A92 1.92316 0.00310 -0.00095 0.02163 0.02055 1.94371 A93 1.90515 0.00064 -0.00010 0.00281 0.00269 1.90784 A94 1.92197 0.00243 -0.00073 0.01690 0.01604 1.93801 A95 1.90362 -0.00227 0.00075 -0.01728 -0.01655 1.88707 A96 1.90189 -0.00228 0.00055 -0.01286 -0.01255 1.88934 A97 1.90788 -0.00170 0.00050 -0.01178 -0.01130 1.89658 A98 1.88316 -0.00010 0.00024 -0.00310 -0.00278 1.88038 A99 1.97696 0.00152 -0.00122 0.02162 0.02042 1.99738 A100 1.91026 -0.00036 0.00018 -0.00289 -0.00281 1.90745 A101 1.87219 -0.00124 0.00085 -0.01687 -0.01600 1.85619 A102 1.87840 0.00034 0.00010 -0.00017 -0.00012 1.87828 A103 1.93910 -0.00023 -0.00007 0.00005 -0.00010 1.93900 A104 1.91777 0.00237 -0.00068 0.01619 0.01531 1.93308 A105 1.90397 0.00052 0.00005 0.00029 0.00035 1.90431 A106 1.92825 0.00398 -0.00136 0.02982 0.02825 1.95650 A107 1.90835 -0.00183 0.00065 -0.01444 -0.01377 1.89458 A108 1.90290 -0.00244 0.00045 -0.01185 -0.01178 1.89112 A109 1.90244 -0.00269 0.00092 -0.02072 -0.01980 1.88263 A110 1.91497 0.00133 -0.00038 0.00882 0.00840 1.92337 A111 1.91327 0.00173 -0.00050 0.01167 0.01111 1.92438 A112 1.91609 0.00168 -0.00046 0.01097 0.01046 1.92654 A113 1.90692 -0.00158 0.00045 -0.01072 -0.01031 1.89660 A114 1.90670 -0.00153 0.00044 -0.01024 -0.00984 1.89686 A115 1.90579 -0.00168 0.00045 -0.01077 -0.01038 1.89540 A116 2.11759 0.00245 -0.00058 0.01442 0.01384 2.13143 A117 2.06453 -0.00097 0.00028 -0.00475 -0.00447 2.06006 A118 2.09508 -0.00134 0.00060 -0.01008 -0.00946 2.08562 A119 2.07399 -0.00026 -0.00008 0.00075 0.00067 2.07466 A120 2.17074 0.00074 -0.00060 0.01050 0.00989 2.18063 A121 2.03840 -0.00047 0.00067 -0.01117 -0.01051 2.02789 A122 2.08131 -0.00072 0.00022 -0.00462 -0.00441 2.07690 A123 2.11505 0.00122 -0.00032 0.00719 0.00687 2.12192 A124 2.08681 -0.00050 0.00010 -0.00259 -0.00250 2.08432 A125 2.09842 0.00017 -0.00013 0.00229 0.00216 2.10058 A126 2.08830 -0.00031 0.00025 -0.00443 -0.00419 2.08411 A127 2.09646 0.00013 -0.00012 0.00210 0.00198 2.09843 A128 2.08357 -0.00165 0.00057 -0.01221 -0.01163 2.07194 A129 2.11359 0.00105 -0.00031 0.00647 0.00615 2.11974 A130 2.08603 0.00060 -0.00026 0.00574 0.00548 2.09151 A131 2.07475 -0.00031 0.00000 -0.00037 -0.00036 2.07438 A132 2.12316 -0.00107 0.00009 -0.00268 -0.00259 2.12058 A133 2.08317 0.00145 0.00002 0.00313 0.00315 2.08633 A134 1.89271 0.00075 -0.00051 0.00911 0.00859 1.90130 A135 1.95054 0.00016 -0.00004 0.00216 0.00211 1.95265 A136 1.93886 -0.00021 -0.00008 0.00246 0.00236 1.94122 A137 1.87413 -0.00163 0.00073 -0.01758 -0.01685 1.85727 A138 1.88381 0.00004 -0.00007 0.00079 0.00068 1.88449 A139 1.92118 0.00084 0.00000 0.00243 0.00242 1.92360 A140 1.92014 0.00216 -0.00080 0.01698 0.01609 1.93623 A141 1.90566 0.00084 -0.00021 0.00507 0.00483 1.91050 A142 1.91707 0.00258 -0.00064 0.01609 0.01535 1.93242 A143 1.90880 -0.00166 0.00050 -0.01193 -0.01147 1.89733 A144 1.90360 -0.00214 0.00061 -0.01390 -0.01343 1.89017 A145 1.90848 -0.00182 0.00054 -0.01262 -0.01211 1.89637 A146 1.91264 0.00140 -0.00034 0.00845 0.00807 1.92071 A147 1.91109 0.00144 -0.00041 0.00971 0.00924 1.92033 A148 1.92238 0.00238 -0.00077 0.01707 0.01623 1.93861 A149 1.90700 -0.00144 0.00042 -0.00971 -0.00933 1.89767 A150 1.90409 -0.00201 0.00065 -0.01454 -0.01395 1.89013 A151 1.90652 -0.00183 0.00046 -0.01134 -0.01098 1.89555 A152 1.89023 -0.00024 0.00020 -0.00554 -0.00524 1.88499 A153 1.99423 0.00171 -0.00199 0.03382 0.03190 2.02613 A154 1.90386 -0.00037 0.00042 -0.00423 -0.00383 1.90003 A155 1.88357 -0.00189 0.00047 -0.01652 -0.01607 1.86751 A156 1.88533 0.00060 0.00015 0.00145 0.00147 1.88679 A157 1.90372 0.00016 0.00083 -0.01039 -0.00968 1.89404 A158 1.92831 0.00227 -0.00185 0.03255 0.03044 1.95875 A159 1.90347 0.00066 0.00005 0.00080 0.00083 1.90430 A160 1.91972 0.00310 -0.00069 0.01804 0.01715 1.93687 A161 1.90602 -0.00150 0.00070 -0.01442 -0.01380 1.89221 A162 1.90250 -0.00209 0.00076 -0.01574 -0.01540 1.88710 A163 1.90360 -0.00254 0.00106 -0.02212 -0.02102 1.88258 A164 1.90890 0.00053 -0.00014 0.00326 0.00310 1.91200 A165 1.91200 0.00179 -0.00053 0.01222 0.01162 1.92361 A166 1.92313 0.00266 -0.00073 0.01751 0.01669 1.93982 A167 1.90904 -0.00151 0.00051 -0.01184 -0.01134 1.89770 A168 1.90626 -0.00156 0.00043 -0.01006 -0.00967 1.89659 A169 1.90443 -0.00195 0.00047 -0.01139 -0.01104 1.89338 A170 2.19251 -0.00075 -0.00236 0.03715 0.03473 2.22724 A171 2.01079 0.00125 0.00199 -0.02625 -0.02440 1.98639 A172 2.07164 -0.00017 0.00066 -0.00825 -0.00765 2.06400 A173 2.08526 -0.00124 0.00041 -0.00993 -0.00948 2.07578 A174 2.16118 -0.00098 -0.00237 0.03349 0.03108 2.19226 A175 2.03345 0.00207 0.00173 -0.02417 -0.02247 2.01098 A176 2.07825 -0.00042 0.00037 -0.00631 -0.00595 2.07230 A177 2.11745 0.00099 -0.00070 0.01269 0.01200 2.12946 A178 2.08748 -0.00057 0.00033 -0.00639 -0.00607 2.08141 A179 2.10022 -0.00009 -0.00015 0.00208 0.00194 2.10216 A180 2.08512 0.00030 0.00022 -0.00276 -0.00256 2.08256 A181 2.09785 -0.00021 -0.00007 0.00069 0.00062 2.09847 A182 2.08005 -0.00074 0.00018 -0.00415 -0.00397 2.07608 A183 2.12314 0.00067 -0.00002 0.00114 0.00111 2.12426 A184 2.07999 0.00007 -0.00017 0.00301 0.00285 2.08284 A185 2.08360 -0.00054 -0.00057 0.00709 0.00654 2.09014 A186 2.14957 -0.00056 0.00070 -0.01099 -0.01031 2.13926 A187 2.04850 0.00110 -0.00010 0.00374 0.00364 2.05214 A188 1.89245 0.00014 -0.00024 0.00273 0.00250 1.89495 A189 1.90711 -0.00095 -0.00044 0.00513 0.00471 1.91183 A190 1.97857 0.00190 -0.00004 0.00929 0.00927 1.98784 A191 1.88379 -0.00095 -0.00059 -0.00115 -0.00180 1.88199 A192 1.88611 -0.00043 0.00054 -0.00737 -0.00687 1.87924 A193 1.91337 0.00016 0.00073 -0.00908 -0.00839 1.90498 A194 1.91847 0.00227 -0.00041 0.01177 0.01131 1.92978 A195 1.91053 0.00159 -0.00060 0.01239 0.01173 1.92226 A196 1.90916 0.00134 -0.00021 0.00681 0.00656 1.91573 A197 1.90648 -0.00206 0.00036 -0.01117 -0.01088 1.89560 A198 1.90766 -0.00162 0.00053 -0.01087 -0.01037 1.89729 A199 1.91148 -0.00153 0.00032 -0.00906 -0.00878 1.90270 A200 1.92342 0.00320 -0.00104 0.02316 0.02196 1.94537 A201 1.90413 0.00066 -0.00011 0.00290 0.00278 1.90691 A202 1.92291 0.00294 -0.00069 0.01786 0.01701 1.93992 A203 1.90317 -0.00258 0.00087 -0.02035 -0.01948 1.88369 A204 1.90329 -0.00244 0.00050 -0.01233 -0.01212 1.89117 A205 1.90674 -0.00187 0.00049 -0.01192 -0.01145 1.89529 A206 1.88702 0.00012 -0.00002 0.00077 0.00077 1.88778 A207 1.97757 0.00124 -0.00053 0.01139 0.01087 1.98843 A208 1.90834 -0.00074 0.00011 -0.00280 -0.00272 1.90562 A209 1.87872 -0.00086 0.00035 -0.00814 -0.00779 1.87093 A210 1.87661 0.00007 0.00023 -0.00351 -0.00329 1.87332 A211 1.93216 0.00014 -0.00009 0.00145 0.00134 1.93349 A212 1.92266 0.00235 -0.00083 0.01825 0.01725 1.93991 A213 1.90521 0.00064 -0.00011 0.00295 0.00282 1.90803 A214 1.92582 0.00340 -0.00102 0.02348 0.02229 1.94811 A215 1.90395 -0.00167 0.00055 -0.01256 -0.01202 1.89192 A216 1.90319 -0.00226 0.00054 -0.01256 -0.01231 1.89087 A217 1.90277 -0.00258 0.00090 -0.02036 -0.01947 1.88330 A218 1.91535 0.00127 -0.00036 0.00840 0.00799 1.92335 A219 1.91386 0.00159 -0.00045 0.01063 0.01013 1.92399 A220 1.91919 0.00172 -0.00051 0.01166 0.01110 1.93029 A221 1.90675 -0.00153 0.00046 -0.01068 -0.01026 1.89649 A222 1.90339 -0.00152 0.00043 -0.01016 -0.00977 1.89362 A223 1.90516 -0.00158 0.00044 -0.01021 -0.00983 1.89533 D1 -2.77815 0.00044 -0.00183 0.05416 0.05226 -2.72588 D2 1.76454 0.00281 0.00172 0.00915 0.01094 1.77548 D3 -2.74086 -0.00273 -0.00057 0.01433 0.01367 -2.72719 D4 1.78010 0.00342 0.00143 -0.00074 0.00078 1.78088 D5 0.78503 0.00116 -0.00096 0.03034 0.02915 0.81418 D6 -2.49575 0.00206 0.00046 0.03364 0.03389 -2.46186 D7 2.15455 0.00141 -0.00147 0.03534 0.03408 2.18863 D8 -1.12623 0.00231 -0.00004 0.03864 0.03882 -1.08741 D9 1.25247 0.00404 0.00499 0.06710 0.07200 1.32448 D10 -1.84281 0.00350 0.00311 0.07127 0.07433 -1.76848 D11 -0.63447 0.00338 0.00580 0.05238 0.05824 -0.57624 D12 2.55343 0.00284 0.00392 0.05655 0.06056 2.61399 D13 0.81890 0.00048 0.00486 0.06706 0.07165 0.89055 D14 -2.44004 0.00171 0.00807 0.06229 0.07010 -2.36994 D15 2.13375 0.00616 0.00569 0.07364 0.07960 2.21335 D16 -1.12518 0.00739 0.00891 0.06887 0.07805 -1.04714 D17 1.14215 0.01030 0.00917 0.15045 0.15968 1.30183 D18 -1.85927 0.00746 0.00654 0.12925 0.13570 -1.72357 D19 -0.69119 0.00547 0.01127 0.09885 0.11020 -0.58099 D20 2.59057 0.00263 0.00864 0.07765 0.08622 2.67680 D21 3.10233 0.00094 0.00077 0.00500 0.00576 3.10810 D22 -0.02858 0.00087 0.00052 0.00609 0.00660 -0.02199 D23 0.10328 -0.00035 -0.00066 0.00071 0.00004 0.10332 D24 -3.02764 -0.00042 -0.00092 0.00179 0.00088 -3.02676 D25 -3.08500 -0.00046 -0.00093 -0.00200 -0.00294 -3.08793 D26 -0.01306 -0.00005 -0.00096 0.00368 0.00272 -0.01034 D27 -0.07893 0.00033 0.00042 0.00163 0.00204 -0.07689 D28 2.99300 0.00074 0.00039 0.00731 0.00770 3.00070 D29 3.08608 0.00034 -0.00014 0.00513 0.00499 3.09107 D30 -0.05922 0.00018 0.00031 -0.00001 0.00030 -0.05892 D31 -0.06547 0.00041 0.00009 0.00422 0.00432 -0.06114 D32 3.07242 0.00026 0.00054 -0.00091 -0.00037 3.07205 D33 0.13688 0.00081 -0.00039 0.01321 0.01282 0.14970 D34 2.18779 -0.00008 0.00024 0.00112 0.00136 2.18915 D35 -1.92430 0.00040 0.00020 0.00312 0.00332 -1.92098 D36 -2.99425 0.00075 -0.00064 0.01425 0.01362 -2.98063 D37 -0.94333 -0.00015 -0.00001 0.00216 0.00215 -0.94118 D38 1.22776 0.00033 -0.00005 0.00416 0.00411 1.23187 D39 3.13506 0.00017 -0.00034 0.00436 0.00404 3.13910 D40 -0.00976 -0.00016 0.00032 -0.00371 -0.00338 -0.01313 D41 -0.01025 0.00001 0.00012 -0.00079 -0.00067 -0.01091 D42 3.12812 -0.00031 0.00077 -0.00886 -0.00808 3.12004 D43 -3.10881 0.00001 -0.00036 0.00208 0.00173 -3.10708 D44 0.03494 0.00020 -0.00058 0.00645 0.00587 0.04081 D45 0.02956 -0.00031 0.00029 -0.00599 -0.00568 0.02388 D46 -3.10988 -0.00012 0.00007 -0.00162 -0.00154 -3.11142 D47 0.00956 -0.00023 0.00020 -0.00519 -0.00500 0.00457 D48 -3.06458 -0.00070 0.00023 -0.01086 -0.01063 -3.07521 D49 -3.12987 -0.00004 -0.00002 -0.00080 -0.00081 -3.13068 D50 0.07916 -0.00050 0.00002 -0.00647 -0.00644 0.07273 D51 0.51684 0.00017 -0.00031 0.00032 -0.00001 0.51682 D52 2.60372 -0.00079 0.00024 -0.01242 -0.01219 2.59153 D53 -1.52037 -0.00044 -0.00021 -0.00395 -0.00413 -1.52451 D54 -2.69432 0.00056 -0.00034 0.00594 0.00558 -2.68873 D55 -0.60743 -0.00040 0.00021 -0.00680 -0.00659 -0.61402 D56 1.55166 -0.00005 -0.00024 0.00167 0.00146 1.55313 D57 -0.99861 -0.00035 0.00005 -0.00166 -0.00164 -1.00025 D58 -3.09353 -0.00010 -0.00010 0.00149 0.00140 -3.09212 D59 1.09746 -0.00005 -0.00014 0.00227 0.00216 1.09962 D60 1.06317 0.00012 -0.00008 0.00196 0.00183 1.06500 D61 -1.03174 0.00037 -0.00023 0.00511 0.00488 -1.02687 D62 -3.12394 0.00042 -0.00027 0.00588 0.00563 -3.11831 D63 3.10548 -0.00006 0.00006 -0.00208 -0.00205 3.10343 D64 1.01056 0.00018 -0.00008 0.00107 0.00100 1.01156 D65 -1.08164 0.00023 -0.00013 0.00184 0.00175 -1.07989 D66 -1.07568 0.00013 -0.00011 0.00225 0.00214 -1.07354 D67 3.11325 0.00007 -0.00014 0.00232 0.00220 3.11545 D68 1.01976 0.00000 -0.00006 0.00095 0.00089 1.02065 D69 -3.14124 -0.00069 0.00060 -0.01135 -0.01077 3.13118 D70 1.04769 -0.00074 0.00056 -0.01128 -0.01071 1.03698 D71 -1.04580 -0.00081 0.00064 -0.01265 -0.01202 -1.05782 D72 1.10633 0.00051 -0.00020 0.00527 0.00506 1.11139 D73 -0.98793 0.00045 -0.00024 0.00534 0.00512 -0.98281 D74 -3.08142 0.00038 -0.00016 0.00397 0.00381 -3.07761 D75 -0.96500 -0.00007 -0.00016 0.00253 0.00230 -0.96270 D76 -3.05796 0.00017 -0.00032 0.00575 0.00545 -3.05251 D77 1.13601 0.00107 -0.00092 0.01817 0.01739 1.15340 D78 1.12940 -0.00019 -0.00013 0.00056 0.00028 1.12968 D79 -0.96356 0.00005 -0.00028 0.00378 0.00343 -0.96013 D80 -3.05278 0.00096 -0.00089 0.01620 0.01537 -3.03741 D81 -3.11166 -0.00047 0.00041 -0.00834 -0.00801 -3.11967 D82 1.07856 -0.00023 0.00026 -0.00513 -0.00486 1.07370 D83 -1.01065 0.00068 -0.00035 0.00730 0.00708 -1.00357 D84 -1.12200 -0.00039 0.00020 -0.00372 -0.00351 -1.12552 D85 3.06767 -0.00013 0.00005 -0.00051 -0.00042 3.06725 D86 0.97320 -0.00041 0.00019 -0.00379 -0.00360 0.96960 D87 3.11912 -0.00057 0.00031 -0.00679 -0.00650 3.11263 D88 1.02561 -0.00031 0.00017 -0.00358 -0.00341 1.02221 D89 -1.06886 -0.00059 0.00031 -0.00686 -0.00658 -1.07545 D90 1.08062 0.00111 -0.00078 0.01541 0.01463 1.09526 D91 -1.01289 0.00137 -0.00092 0.01863 0.01772 -0.99516 D92 -3.10736 0.00109 -0.00078 0.01534 0.01455 -3.09281 D93 3.11733 -0.00037 -0.00196 0.00843 0.00648 3.12381 D94 0.00242 0.00041 -0.00045 0.00911 0.00870 0.01111 D95 -0.07237 0.00033 0.00003 0.00363 0.00366 -0.06871 D96 3.09590 0.00111 0.00154 0.00432 0.00587 3.10177 D97 -3.11804 0.00027 0.00114 -0.00182 -0.00064 -3.11868 D98 -0.02677 0.00041 0.00189 -0.00419 -0.00227 -0.02904 D99 0.06691 -0.00021 -0.00052 0.00028 -0.00026 0.06665 D100 -3.12501 -0.00007 0.00023 -0.00209 -0.00189 -3.12690 D101 -3.11016 0.00013 0.00043 -0.00150 -0.00109 -3.11125 D102 0.03178 -0.00021 0.00044 -0.00482 -0.00440 0.02738 D103 0.00698 -0.00061 -0.00103 -0.00127 -0.00226 0.00471 D104 -3.13427 -0.00095 -0.00102 -0.00460 -0.00558 -3.13984 D105 -0.15636 -0.00021 -0.00258 0.00291 0.00032 -0.15604 D106 1.89654 -0.00049 -0.00381 0.01614 0.01234 1.90888 D107 -2.23044 -0.00036 -0.00271 0.00323 0.00051 -2.22993 D108 3.01129 0.00057 -0.00108 0.00330 0.00222 3.01351 D109 -1.21900 0.00029 -0.00231 0.01654 0.01424 -1.20476 D110 0.93721 0.00041 -0.00121 0.00362 0.00241 0.93962 D111 -3.12766 -0.00006 -0.00005 -0.00083 -0.00088 -3.12854 D112 0.01507 0.00007 -0.00047 0.00313 0.00267 0.01773 D113 0.01428 -0.00040 -0.00004 -0.00418 -0.00421 0.01007 D114 -3.12618 -0.00027 -0.00046 -0.00022 -0.00067 -3.12684 D115 3.11758 0.00013 -0.00005 0.00268 0.00263 3.12021 D116 -0.02101 0.00006 -0.00002 0.00050 0.00049 -0.02051 D117 -0.02287 0.00026 -0.00047 0.00663 0.00616 -0.01671 D118 3.12172 0.00019 -0.00043 0.00446 0.00403 3.12575 D119 -0.02025 -0.00005 0.00053 -0.00258 -0.00204 -0.02229 D120 -3.11343 -0.00027 -0.00023 0.00017 -0.00003 -3.11346 D121 3.12435 -0.00011 0.00057 -0.00473 -0.00417 3.12018 D122 0.03117 -0.00033 -0.00019 -0.00198 -0.00216 0.02900 D123 0.39917 -0.00001 0.00008 -0.00164 -0.00157 0.39760 D124 2.46887 -0.00070 0.00057 -0.01167 -0.01111 2.45776 D125 -1.64003 -0.00017 -0.00027 0.00187 0.00162 -1.63841 D126 -2.79239 0.00015 0.00082 -0.00387 -0.00307 -2.79546 D127 -0.72269 -0.00054 0.00130 -0.01390 -0.01260 -0.73530 D128 1.45159 -0.00001 0.00047 -0.00037 0.00013 1.45171 D129 -0.98862 -0.00011 0.00034 -0.00751 -0.00716 -0.99578 D130 -3.08247 -0.00004 0.00049 -0.00886 -0.00840 -3.09087 D131 1.10927 0.00017 0.00026 -0.00496 -0.00468 1.10459 D132 1.07147 0.00008 -0.00082 0.00722 0.00641 1.07787 D133 -1.02239 0.00015 -0.00068 0.00586 0.00518 -1.01721 D134 -3.11383 0.00035 -0.00090 0.00977 0.00889 -3.10493 D135 3.10717 -0.00026 -0.00056 0.00174 0.00117 3.10834 D136 1.01332 -0.00020 -0.00042 0.00038 -0.00007 1.01325 D137 -1.07813 0.00001 -0.00064 0.00429 0.00365 -1.07447 D138 -1.09617 -0.00016 0.00005 -0.00284 -0.00285 -1.09902 D139 3.09695 0.00035 -0.00023 0.00343 0.00320 3.10015 D140 1.00237 0.00054 -0.00033 0.00580 0.00552 1.00789 D141 3.10728 -0.00086 0.00042 -0.01015 -0.00978 3.09750 D142 1.01721 -0.00036 0.00014 -0.00387 -0.00372 1.01349 D143 -1.07736 -0.00016 0.00004 -0.00151 -0.00140 -1.07877 D144 1.07290 -0.00064 0.00076 -0.01133 -0.01063 1.06228 D145 -1.01717 -0.00013 0.00048 -0.00505 -0.00457 -1.02174 D146 -3.11174 0.00007 0.00038 -0.00269 -0.00225 -3.11399 D147 -0.98089 -0.00002 -0.00025 0.00388 0.00358 -0.97731 D148 -3.07275 0.00047 -0.00066 0.01155 0.01095 -3.06180 D149 1.11945 0.00102 -0.00099 0.01860 0.01776 1.13721 D150 1.09514 -0.00005 -0.00011 0.00167 0.00141 1.09655 D151 -0.99672 0.00043 -0.00052 0.00934 0.00878 -0.98794 D152 -3.08771 0.00098 -0.00085 0.01638 0.01559 -3.07211 D153 -3.13945 -0.00051 0.00048 -0.00856 -0.00819 3.13554 D154 1.05188 -0.00002 0.00007 -0.00088 -0.00082 1.05106 D155 -1.03911 0.00052 -0.00026 0.00616 0.00599 -1.03312 D156 -1.00690 -0.00076 0.00090 -0.01453 -0.01361 -1.02051 D157 -3.10103 -0.00071 0.00088 -0.01403 -0.01313 -3.11416 D158 1.08872 -0.00076 0.00092 -0.01482 -0.01388 1.07484 D159 -3.04910 -0.00064 0.00046 -0.00920 -0.00875 -3.05785 D160 1.13995 -0.00059 0.00044 -0.00870 -0.00827 1.13168 D161 -0.95348 -0.00065 0.00048 -0.00948 -0.00902 -0.96250 D162 1.18927 0.00078 -0.00059 0.01124 0.01064 1.19991 D163 -0.90486 0.00083 -0.00061 0.01173 0.01112 -0.89374 D164 -2.99830 0.00077 -0.00057 0.01095 0.01037 -2.98793 D165 3.13034 0.00080 0.00146 0.00196 0.00340 3.13375 D166 -0.02274 0.00140 0.00131 0.01069 0.01203 -0.01071 D167 0.10812 -0.00048 -0.00179 0.00642 0.00462 0.11274 D168 -3.04496 0.00012 -0.00194 0.01515 0.01325 -3.03172 D169 -3.12533 -0.00095 -0.00194 0.00011 -0.00183 -3.12716 D170 -0.05384 0.00018 0.00001 0.00172 0.00173 -0.05212 D171 -0.09952 0.00052 0.00116 -0.00290 -0.00173 -0.10125 D172 2.97197 0.00166 0.00312 -0.00129 0.00183 2.97380 D173 3.10816 0.00018 0.00049 -0.00049 -0.00002 3.10813 D174 -0.03831 -0.00001 0.00118 -0.00678 -0.00561 -0.04392 D175 -0.02281 -0.00038 0.00064 -0.00870 -0.00803 -0.03084 D176 3.11391 -0.00057 0.00133 -0.01499 -0.01362 3.10029 D177 0.12255 0.00079 -0.00099 0.01357 0.01260 0.13515 D178 2.18506 -0.00064 -0.00045 -0.00101 -0.00146 2.18360 D179 -1.94493 0.00041 -0.00054 0.00551 0.00497 -1.93996 D180 -3.03032 0.00138 -0.00114 0.02221 0.02108 -3.00924 D181 -0.96781 -0.00006 -0.00060 0.00763 0.00702 -0.96079 D182 1.18538 0.00099 -0.00069 0.01415 0.01345 1.19883 D183 3.10642 0.00048 -0.00095 0.01125 0.01031 3.11673 D184 -0.04011 0.00036 0.00010 0.00275 0.00286 -0.03725 D185 -0.04006 0.00028 -0.00025 0.00494 0.00469 -0.03537 D186 3.09659 0.00016 0.00080 -0.00356 -0.00276 3.09383 D187 -3.09381 -0.00054 -0.00090 -0.00038 -0.00127 -3.09508 D188 0.04909 -0.00030 -0.00075 0.00093 0.00019 0.04928 D189 0.04285 -0.00065 0.00014 -0.00886 -0.00871 0.03414 D190 -3.09743 -0.00042 0.00030 -0.00756 -0.00726 -3.10469 D191 0.02050 -0.00007 0.00010 -0.00048 -0.00038 0.02012 D192 -3.05263 -0.00107 -0.00181 -0.00181 -0.00363 -3.05626 D193 -3.11978 0.00017 0.00025 0.00084 0.00111 -3.11867 D194 0.09028 -0.00084 -0.00166 -0.00049 -0.00214 0.08813 D195 0.66720 -0.00041 -0.00289 -0.00489 -0.00781 0.65938 D196 2.76688 -0.00189 -0.00343 -0.00802 -0.01146 2.75541 D197 -1.38073 -0.00078 -0.00342 -0.00118 -0.00456 -1.38529 D198 -2.54483 0.00066 -0.00093 -0.00341 -0.00437 -2.54920 D199 -0.44515 -0.00082 -0.00147 -0.00654 -0.00802 -0.45317 D200 1.69043 0.00029 -0.00146 0.00029 -0.00112 1.68931 D201 -0.96139 -0.00005 0.00003 -0.00032 -0.00032 -0.96171 D202 -3.05630 0.00014 0.00003 0.00077 0.00080 -3.05549 D203 1.13425 0.00029 -0.00011 0.00331 0.00323 1.13748 D204 1.11219 -0.00006 -0.00017 0.00102 0.00082 1.11300 D205 -0.98272 0.00013 -0.00016 0.00210 0.00193 -0.98078 D206 -3.07536 0.00027 -0.00031 0.00464 0.00436 -3.07099 D207 -3.12456 -0.00050 0.00016 -0.00678 -0.00665 -3.13121 D208 1.06372 -0.00030 0.00016 -0.00570 -0.00553 1.05819 D209 -1.02892 -0.00016 0.00002 -0.00316 -0.00310 -1.03202 D210 -1.16967 0.00023 -0.00036 0.00563 0.00527 -1.16440 D211 3.02206 0.00025 -0.00041 0.00640 0.00601 3.02807 D212 0.92518 0.00012 -0.00025 0.00365 0.00339 0.92857 D213 3.04067 -0.00059 0.00036 -0.00739 -0.00704 3.03363 D214 0.94921 -0.00056 0.00030 -0.00662 -0.00630 0.94292 D215 -1.14767 -0.00070 0.00047 -0.00937 -0.00891 -1.15658 D216 1.00026 0.00088 -0.00047 0.01188 0.01141 1.01167 D217 -1.09120 0.00091 -0.00052 0.01265 0.01215 -1.07905 D218 3.09510 0.00077 -0.00036 0.00990 0.00954 3.10464 D219 -0.92304 0.00024 0.00002 0.00076 0.00074 -0.92230 D220 -3.01816 0.00026 0.00027 -0.00200 -0.00172 -3.01988 D221 1.17811 0.00109 -0.00065 0.01369 0.01319 1.19130 D222 1.18035 -0.00033 -0.00066 0.00362 0.00279 1.18314 D223 -0.91477 -0.00030 -0.00041 0.00086 0.00033 -0.91444 D224 -3.00169 0.00053 -0.00133 0.01654 0.01524 -2.98645 D225 -3.05870 -0.00059 0.00024 -0.00943 -0.00923 -3.06793 D226 1.12937 -0.00056 0.00048 -0.01219 -0.01169 1.11768 D227 -0.95755 0.00027 -0.00044 0.00349 0.00322 -0.95433 D228 -1.15467 -0.00072 0.00062 -0.01211 -0.01148 -1.16615 D229 3.03630 -0.00029 0.00040 -0.00706 -0.00660 3.02970 D230 0.94097 -0.00066 0.00060 -0.01161 -0.01101 0.92996 D231 3.07748 -0.00057 0.00006 -0.00401 -0.00397 3.07351 D232 0.98527 -0.00013 -0.00015 0.00104 0.00090 0.98617 D233 -1.11006 -0.00051 0.00005 -0.00352 -0.00351 -1.11357 D234 1.03446 0.00127 -0.00103 0.02045 0.01940 1.05386 D235 -1.05776 0.00170 -0.00125 0.02550 0.02428 -1.03348 D236 3.13010 0.00133 -0.00105 0.02095 0.01987 -3.13322 D237 -3.01657 -0.00226 -0.00161 -0.02078 -0.02275 -3.03933 D238 0.21530 -0.00035 0.00117 -0.01108 -0.01008 0.20522 D239 -0.01959 0.00077 0.00118 -0.00004 0.00115 -0.01845 D240 -3.07091 0.00268 0.00396 0.00966 0.01382 -3.05708 D241 3.02762 0.00200 0.00014 0.03018 0.02993 3.05754 D242 -0.17469 0.00208 0.00072 0.02703 0.02738 -0.14731 D243 0.01586 -0.00057 -0.00205 0.00650 0.00454 0.02041 D244 3.09674 -0.00048 -0.00147 0.00335 0.00200 3.09874 D245 -3.12892 0.00049 0.00037 0.00386 0.00416 -3.12476 D246 0.01284 -0.00029 0.00030 -0.00351 -0.00332 0.00952 D247 -0.07112 -0.00142 -0.00245 -0.00224 -0.00455 -0.07567 D248 3.07064 -0.00220 -0.00251 -0.00962 -0.01203 3.05862 D249 -0.26422 -0.00142 -0.00352 -0.02134 -0.02491 -0.28913 D250 1.78492 -0.00301 -0.00460 -0.01831 -0.02299 1.76193 D251 -2.35863 -0.00218 -0.00400 -0.01983 -0.02389 -2.38252 D252 2.96519 0.00059 -0.00075 -0.01247 -0.01314 2.95205 D253 -1.26885 -0.00100 -0.00183 -0.00944 -0.01122 -1.28008 D254 0.87078 -0.00017 -0.00124 -0.01096 -0.01212 0.85866 D255 3.13816 0.00022 -0.00021 0.00319 0.00302 3.14118 D256 -0.00192 -0.00041 -0.00094 0.00078 -0.00005 -0.00197 D257 -0.00327 -0.00056 -0.00028 -0.00423 -0.00449 -0.00776 D258 3.13985 -0.00119 -0.00100 -0.00663 -0.00757 3.13228 D259 3.13684 0.00063 0.00057 0.00388 0.00437 3.14122 D260 -0.00197 0.00062 0.00005 0.00576 0.00583 0.00386 D261 -0.00323 0.00000 -0.00016 0.00148 0.00131 -0.00193 D262 3.14114 -0.00002 -0.00068 0.00336 0.00276 -3.13928 D263 -0.00520 -0.00013 0.00146 -0.00949 -0.00817 -0.01337 D264 -3.08957 -0.00015 0.00089 -0.00600 -0.00526 -3.09483 D265 3.13917 -0.00014 0.00094 -0.00760 -0.00670 3.13247 D266 0.05480 -0.00017 0.00037 -0.00410 -0.00379 0.05102 D267 0.32589 0.00068 -0.00109 0.01534 0.01422 0.34010 D268 2.40669 0.00044 -0.00100 0.01270 0.01169 2.41838 D269 -1.71230 0.00093 -0.00141 0.02060 0.01918 -1.69312 D270 -2.87527 0.00070 -0.00055 0.01237 0.01183 -2.86345 D271 -0.79447 0.00046 -0.00045 0.00973 0.00931 -0.78516 D272 1.36973 0.00096 -0.00086 0.01763 0.01679 1.38652 D273 -0.93190 0.00061 -0.00005 -0.00083 -0.00088 -0.93277 D274 -3.02595 0.00075 0.00013 -0.00207 -0.00196 -3.02791 D275 1.16276 0.00084 0.00023 -0.00271 -0.00249 1.16026 D276 1.12269 -0.00028 -0.00091 0.00459 0.00369 1.12638 D277 -0.97137 -0.00014 -0.00073 0.00335 0.00261 -0.96876 D278 -3.06584 -0.00005 -0.00063 0.00271 0.00207 -3.06377 D279 -3.11004 -0.00125 -0.00019 -0.00988 -0.01005 -3.12009 D280 1.07908 -0.00111 -0.00001 -0.01112 -0.01113 1.06795 D281 -1.01539 -0.00102 0.00008 -0.01175 -0.01167 -1.02706 D282 -1.17062 -0.00028 0.00029 -0.00716 -0.00694 -1.17756 D283 3.02353 0.00054 -0.00008 0.00192 0.00185 3.02538 D284 0.93042 0.00063 -0.00019 0.00383 0.00371 0.93414 D285 3.01454 -0.00136 0.00025 -0.01135 -0.01115 3.00339 D286 0.92551 -0.00054 -0.00012 -0.00227 -0.00236 0.92314 D287 -1.16760 -0.00044 -0.00023 -0.00036 -0.00050 -1.16810 D288 0.96554 -0.00006 0.00024 -0.00075 -0.00061 0.96492 D289 -1.12350 0.00076 -0.00013 0.00833 0.00818 -1.11532 D290 3.06659 0.00085 -0.00024 0.01024 0.01004 3.07662 D291 -0.92516 -0.00033 -0.00010 -0.00047 -0.00062 -0.92578 D292 -3.01536 -0.00012 -0.00021 0.00199 0.00179 -3.01357 D293 1.17715 0.00057 -0.00062 0.01080 0.01028 1.18742 D294 1.16041 -0.00001 -0.00022 0.00195 0.00165 1.16205 D295 -0.92979 0.00020 -0.00033 0.00440 0.00406 -0.92573 D296 -3.02048 0.00088 -0.00073 0.01321 0.01254 -3.00793 D297 -3.07630 -0.00036 0.00021 -0.00626 -0.00613 -3.08243 D298 1.11669 -0.00015 0.00011 -0.00381 -0.00372 1.11297 D299 -0.97400 0.00053 -0.00030 0.00500 0.00477 -0.96923 D300 -1.03639 -0.00059 0.00041 -0.00796 -0.00754 -1.04394 D301 -3.13092 -0.00049 0.00035 -0.00663 -0.00626 -3.13718 D302 1.05731 -0.00060 0.00040 -0.00796 -0.00755 1.04976 D303 -3.08116 -0.00037 0.00025 -0.00543 -0.00518 -3.08634 D304 1.10750 -0.00026 0.00019 -0.00410 -0.00390 1.10360 D305 -0.98745 -0.00038 0.00025 -0.00543 -0.00520 -0.99264 D306 1.15425 0.00055 -0.00025 0.00562 0.00536 1.15961 D307 -0.94027 0.00066 -0.00031 0.00695 0.00664 -0.93363 D308 -3.03523 0.00054 -0.00026 0.00562 0.00535 -3.02988 Item Value Threshold Converged? Maximum Force 0.010295 0.000450 NO RMS Force 0.001697 0.000300 NO Maximum Displacement 1.284387 0.001800 NO RMS Displacement 0.264952 0.001200 NO Predicted change in Energy=-1.063914D-02 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 13:07:47 2017, MaxMem= 2147483648 cpu: 133.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 5.20D-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 0.024889 -0.026152 -1.153870 2 33 0 -1.848246 -0.089374 0.797144 3 33 0 1.859812 0.122927 0.830627 4 6 0 -3.559431 -0.953319 0.187373 5 6 0 -3.577944 -2.180799 -0.525923 6 6 0 -4.814278 -2.741674 -0.882135 7 1 0 -4.830304 -3.658986 -1.470886 8 6 0 -6.013850 -2.159731 -0.493097 9 1 0 -6.964111 -2.610524 -0.782538 10 6 0 -5.992830 -1.003096 0.280299 11 1 0 -6.938106 -0.573536 0.607062 12 6 0 -4.787212 -0.382620 0.636591 13 6 0 -2.327773 -2.963063 -0.932578 14 1 0 -1.458685 -2.504514 -0.454693 15 6 0 -2.372949 -4.422990 -0.431250 16 1 0 -2.490479 -4.453803 0.658311 17 1 0 -1.439165 -4.929521 -0.700213 18 1 0 -3.209407 -4.968482 -0.883974 19 6 0 -2.107460 -2.917097 -2.460960 20 1 0 -2.956124 -3.379170 -2.981237 21 1 0 -1.191936 -3.461632 -2.725116 22 1 0 -2.009856 -1.883334 -2.812286 23 6 0 -4.829892 0.838878 1.563929 24 1 0 -3.942489 1.446200 1.368964 25 6 0 -6.044889 1.770762 1.371387 26 1 0 -6.127096 2.108376 0.331522 27 1 0 -5.927459 2.650294 2.015259 28 1 0 -6.982792 1.275843 1.648710 29 6 0 -4.760723 0.355810 3.032503 30 1 0 -5.653960 -0.234824 3.273156 31 1 0 -4.713267 1.215387 3.714277 32 1 0 -3.873685 -0.267505 3.194483 33 6 0 -1.841720 1.826812 0.055669 34 6 0 -2.401305 2.297480 -1.182343 35 6 0 -2.303332 3.666565 -1.488996 36 1 0 -2.752538 4.028448 -2.413661 37 6 0 -1.658844 4.563905 -0.652435 38 1 0 -1.609682 5.622215 -0.911469 39 6 0 -1.068968 4.100842 0.520537 40 1 0 -0.547469 4.808859 1.161808 41 6 0 -1.132900 2.753183 0.886378 42 6 0 -3.144176 1.457218 -2.219945 43 1 0 -3.047129 0.405677 -1.950174 44 6 0 -4.649351 1.803082 -2.236325 45 1 0 -5.096039 1.664291 -1.251105 46 1 0 -5.173749 1.155186 -2.948833 47 1 0 -4.787723 2.848616 -2.541668 48 6 0 -2.567992 1.622831 -3.645684 49 1 0 -2.673779 2.654277 -4.001933 50 1 0 -3.112180 0.966223 -4.335346 51 1 0 -1.504395 1.357141 -3.673813 52 6 0 -0.493829 2.319715 2.209223 53 1 0 -0.324038 1.241277 2.159350 54 6 0 0.878894 2.962729 2.495880 55 1 0 1.578064 2.766727 1.676136 56 1 0 1.291246 2.533114 3.416203 57 1 0 0.805217 4.047374 2.634710 58 6 0 -1.484354 2.584277 3.365537 59 1 0 -1.751740 3.648325 3.399612 60 1 0 -1.031208 2.304905 4.325688 61 1 0 -2.398692 1.996945 3.226638 62 6 0 3.585599 0.961708 0.206419 63 6 0 3.615819 2.203105 -0.484159 64 6 0 4.856587 2.729221 -0.879246 65 1 0 4.880140 3.665772 -1.436873 66 6 0 6.049149 2.092025 -0.566020 67 1 0 7.000574 2.506210 -0.902907 68 6 0 6.022202 0.926371 0.195319 69 1 0 6.965868 0.460389 0.471358 70 6 0 4.813029 0.348048 0.604569 71 6 0 2.384610 3.033895 -0.846063 72 1 0 1.506136 2.591389 -0.370815 73 6 0 2.488317 4.479856 -0.311596 74 1 0 2.668115 4.485847 0.769374 75 1 0 1.552319 5.012498 -0.515263 76 1 0 3.310470 5.016056 -0.800319 77 6 0 2.145933 3.044801 -2.374088 78 1 0 2.959180 3.582124 -2.878016 79 1 0 1.197115 3.546793 -2.602724 80 1 0 2.107409 2.025099 -2.774261 81 6 0 4.834689 -0.873560 1.537276 82 1 0 3.988250 -1.515697 1.273461 83 6 0 6.105138 -1.752719 1.476847 84 1 0 6.343992 -2.066025 0.454832 85 1 0 5.949795 -2.650280 2.086872 86 1 0 6.972358 -1.217437 1.880902 87 6 0 4.637694 -0.392632 2.997744 88 1 0 5.508545 0.197159 3.310750 89 1 0 4.535259 -1.254442 3.670456 90 1 0 3.740757 0.229604 3.091346 91 6 0 1.804291 -1.798343 0.100090 92 6 0 2.342609 -2.282017 -1.149815 93 6 0 2.093339 -3.614278 -1.528329 94 1 0 2.514087 -3.980227 -2.463696 95 6 0 1.338828 -4.471297 -0.744382 96 1 0 1.161209 -5.499279 -1.062708 97 6 0 0.809785 -4.008295 0.456785 98 1 0 0.217346 -4.686969 1.068069 99 6 0 1.015703 -2.696922 0.893010 100 6 0 3.286840 -1.507688 -2.072472 101 1 0 3.252782 -0.454099 -1.798555 102 6 0 4.733072 -2.003401 -1.864458 103 1 0 5.005187 -1.958221 -0.811017 104 1 0 5.431858 -1.378571 -2.433514 105 1 0 4.822116 -3.042488 -2.206803 106 6 0 2.924734 -1.614802 -3.571860 107 1 0 3.075196 -2.633214 -3.949127 108 1 0 3.570713 -0.942170 -4.148916 109 1 0 1.880004 -1.332273 -3.747685 110 6 0 0.444005 -2.306237 2.257512 111 1 0 0.434022 -1.214741 2.323038 112 6 0 -1.004149 -2.791265 2.492452 113 1 0 -1.663308 -2.476880 1.676642 114 1 0 -1.382858 -2.363021 3.427889 115 1 0 -1.055826 -3.883563 2.576416 116 6 0 1.383669 -2.825812 3.369617 117 1 0 1.472744 -3.918159 3.310800 118 1 0 0.986853 -2.558433 4.357653 119 1 0 2.383959 -2.389077 3.264685 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0750649 0.0450498 0.0384569 Leave Link 202 at Wed Mar 8 13:07:47 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9604.8966022041 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= -0.3484341918 Hartrees. Nuclear repulsion after empirical dispersion term = 9604.5481680123 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 13:07:47 2017, MaxMem= 2147483648 cpu: 0.5 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135330 LenP2D= 281367. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 4.03D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.04D-06 EigRej= 9.83D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.7117619976 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= 1470 1472 1472 1478 1487 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 13:18:02 2017, MaxMem= 2147483648 cpu: 3375.5 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 13:18:03 2017, MaxMem= 2147483648 cpu: 5.3 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.000961 0.008522 0.012956 Ang= 1.78 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.77782305836 Leave Link 401 at Wed Mar 8 13:18:50 2017, MaxMem= 2147483648 cpu: 259.6 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.48996286517 DIIS: error= 5.91D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.48996286517 IErMin= 1 ErrMin= 5.91D-03 ErrMax= 5.91D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.97D-02 BMatP= 8.97D-02 IDIUse=3 WtCom= 9.41D-01 WtEn= 5.91D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.429 Goal= None Shift= 0.000 GapD= 0.429 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=4.17D-04 MaxDP=2.23D-02 OVMax= 7.07D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 4.16D-04 CP: 9.95D-01 E= -6346.64397673358 Delta-E= -0.154013868409 Rises=F Damp=F DIIS: error= 5.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64397673358 IErMin= 2 ErrMin= 5.44D-04 ErrMax= 5.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-03 BMatP= 8.97D-02 IDIUse=3 WtCom= 9.95D-01 WtEn= 5.44D-03 Coeff-Com: 0.156D-01 0.984D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.155D-01 0.985D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=9.08D-05 MaxDP=1.07D-02 DE=-1.54D-01 OVMax= 2.60D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 8.92D-05 CP: 9.95D-01 9.59D-01 E= -6346.63766972438 Delta-E= 0.006307009196 Rises=F Damp=F DIIS: error= 1.68D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64397673358 IErMin= 2 ErrMin= 5.44D-04 ErrMax= 1.68D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.89D-03 BMatP= 1.33D-03 IDIUse=3 WtCom= 1.96D-01 WtEn= 8.04D-01 Coeff-Com: -0.768D-03 0.704D+00 0.297D+00 Coeff-En: 0.000D+00 0.787D+00 0.213D+00 Coeff: -0.150D-03 0.771D+00 0.229D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.80D-05 MaxDP=4.50D-03 DE= 6.31D-03 OVMax= 1.86D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.99D-05 CP: 9.95D-01 9.77D-01 5.19D-01 E= -6346.64517513701 Delta-E= -0.007505412625 Rises=F Damp=F DIIS: error= 2.67D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64517513701 IErMin= 4 ErrMin= 2.67D-04 ErrMax= 2.67D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-04 BMatP= 1.33D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.67D-03 Coeff-Com: -0.133D-02 0.401D+00 0.906D-01 0.510D+00 Coeff-En: 0.000D+00 0.180D+00 0.000D+00 0.820D+00 Coeff: -0.133D-02 0.400D+00 0.903D-01 0.511D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.59D-05 MaxDP=2.99D-03 DE=-7.51D-03 OVMax= 3.05D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 8.80D-06 CP: 9.95D-01 9.86D-01 3.89D-01 7.35D-01 E= -6346.64546210053 Delta-E= -0.000286963526 Rises=F Damp=F DIIS: error= 9.80D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64546210053 IErMin= 5 ErrMin= 9.80D-05 ErrMax= 9.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.45D-05 BMatP= 2.83D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.727D-03 0.187D+00 0.287D-01 0.325D+00 0.459D+00 Coeff: -0.727D-03 0.187D+00 0.287D-01 0.325D+00 0.459D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.01D-06 MaxDP=6.16D-04 DE=-2.87D-04 OVMax= 1.64D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.64564043949 Delta-E= -0.000178338953 Rises=F Damp=F DIIS: error= 4.07D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64564043949 IErMin= 1 ErrMin= 4.07D-05 ErrMax= 4.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-05 BMatP= 1.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.01D-06 MaxDP=6.16D-04 DE=-1.78D-04 OVMax= 2.73D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.44D-05 CP: 1.00D+00 E= -6346.64558357722 Delta-E= 0.000056862265 Rises=F Damp=F DIIS: error= 1.37D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.64564043949 IErMin= 1 ErrMin= 4.07D-05 ErrMax= 1.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.24D-05 BMatP= 1.46D-05 IDIUse=3 WtCom= 4.61D-01 WtEn= 5.39D-01 Coeff-Com: 0.707D+00 0.293D+00 Coeff-En: 0.794D+00 0.206D+00 Coeff: 0.754D+00 0.246D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=6.36D-06 MaxDP=7.86D-04 DE= 5.69D-05 OVMax= 2.19D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.85D-06 CP: 1.00D+00 8.98D-01 E= -6346.64565658430 Delta-E= -0.000073007077 Rises=F Damp=F DIIS: error= 1.44D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.64565658430 IErMin= 3 ErrMin= 1.44D-05 ErrMax= 1.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.24D-07 BMatP= 1.46D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.873D-01 0.769D-01 0.836D+00 Coeff: 0.873D-01 0.769D-01 0.836D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.73D-06 MaxDP=2.44D-04 DE=-7.30D-05 OVMax= 5.02D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.72D-06 CP: 1.00D+00 9.02D-01 9.90D-01 E= -6346.64565556934 Delta-E= 0.000001014958 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -6346.64565658430 IErMin= 3 ErrMin= 1.44D-05 ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-06 BMatP= 7.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-02 0.312D-01 0.620D+00 0.347D+00 Coeff: 0.164D-02 0.312D-01 0.620D+00 0.347D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=9.80D-07 MaxDP=9.06D-05 DE= 1.01D-06 OVMax= 3.75D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.58D-07 CP: 1.00D+00 9.05D-01 1.02D+00 5.48D-01 E= -6346.64565730417 Delta-E= -0.000001734830 Rises=F Damp=F DIIS: error= 6.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64565730417 IErMin= 5 ErrMin= 6.08D-06 ErrMax= 6.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.59D-08 BMatP= 7.24D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.484D-02 0.159D-01 0.358D+00 0.238D+00 0.392D+00 Coeff: -0.484D-02 0.159D-01 0.358D+00 0.238D+00 0.392D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.93D-07 MaxDP=3.55D-05 DE=-1.73D-06 OVMax= 1.18D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 1.89D-07 CP: 1.00D+00 9.07D-01 1.01D+00 5.61D-01 6.40D-01 E= -6346.64565740667 Delta-E= -0.000000102496 Rises=F Damp=F DIIS: error= 1.77D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.64565740667 IErMin= 6 ErrMin= 1.77D-06 ErrMax= 1.77D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-08 BMatP= 9.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-02 0.740D-02 0.174D+00 0.122D+00 0.274D+00 0.425D+00 Coeff: -0.317D-02 0.740D-02 0.174D+00 0.122D+00 0.274D+00 0.425D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.09D-07 MaxDP=1.33D-05 DE=-1.02D-07 OVMax= 3.73D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.91D-08 CP: 1.00D+00 9.08D-01 1.00D+00 5.32D-01 6.18D-01 CP: 7.52D-01 E= -6346.64565741676 Delta-E= -0.000000010094 Rises=F Damp=F DIIS: error= 5.02D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.64565741676 IErMin= 7 ErrMin= 5.02D-07 ErrMax= 5.02D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-09 BMatP= 1.03D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-02 0.262D-02 0.656D-01 0.471D-01 0.123D+00 0.281D+00 Coeff-Com: 0.482D+00 Coeff: -0.149D-02 0.262D-02 0.656D-01 0.471D-01 0.123D+00 0.281D+00 Coeff: 0.482D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.69D-08 MaxDP=4.96D-06 DE=-1.01D-08 OVMax= 1.40D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.77D-08 CP: 1.00D+00 9.08D-01 1.00D+00 5.31D-01 6.24D-01 CP: 7.38D-01 7.05D-01 E= -6346.64565741833 Delta-E= -0.000000001566 Rises=F Damp=F DIIS: error= 3.19D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.64565741833 IErMin= 8 ErrMin= 3.19D-07 ErrMax= 3.19D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.81D-10 BMatP= 1.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-03 0.731D-03 0.205D-01 0.154D-01 0.486D-01 0.145D+00 Coeff-Com: 0.355D+00 0.415D+00 Coeff: -0.548D-03 0.731D-03 0.205D-01 0.154D-01 0.486D-01 0.145D+00 Coeff: 0.355D+00 0.415D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=1.71D-06 DE=-1.57D-09 OVMax= 7.10D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 1.22D-08 CP: 1.00D+00 9.08D-01 1.00D+00 5.30D-01 6.23D-01 CP: 7.21D-01 7.62D-01 8.04D-01 E= -6346.64565741849 Delta-E= -0.000000000158 Rises=F Damp=F DIIS: error= 1.35D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.64565741849 IErMin= 9 ErrMin= 1.35D-07 ErrMax= 1.35D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.70D-11 BMatP= 2.81D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-03 0.142D-03 0.524D-02 0.430D-02 0.170D-01 0.643D-01 Coeff-Com: 0.187D+00 0.312D+00 0.410D+00 Coeff: -0.182D-03 0.142D-03 0.524D-02 0.430D-02 0.170D-01 0.643D-01 Coeff: 0.187D+00 0.312D+00 0.410D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=6.90D-09 MaxDP=1.33D-06 DE=-1.58D-10 OVMax= 2.04D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.14D-09 CP: 1.00D+00 9.08D-01 1.00D+00 5.32D-01 6.24D-01 CP: 7.30D-01 7.51D-01 7.95D-01 5.97D-01 E= -6346.64565741880 Delta-E= -0.000000000318 Rises=F Damp=F DIIS: error= 3.05D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -6346.64565741880 IErMin=10 ErrMin= 3.05D-08 ErrMax= 3.05D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-12 BMatP= 4.70D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.521D-04 0.102D-04 0.932D-03 0.910D-03 0.492D-02 0.232D-01 Coeff-Com: 0.740D-01 0.140D+00 0.252D+00 0.504D+00 Coeff: -0.521D-04 0.102D-04 0.932D-03 0.910D-03 0.492D-02 0.232D-01 Coeff: 0.740D-01 0.140D+00 0.252D+00 0.504D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.76D-09 MaxDP=2.73D-07 DE=-3.18D-10 OVMax= 5.39D-07 SCF Done: E(RB97D) = -6346.64565742 A.U. after 15 cycles NFock= 15 Conv=0.18D-08 -V/T= 2.0027 KE= 6.329826319734D+03 PE=-3.425146107336D+04 EE= 1.197044092819D+04 Leave Link 502 at Wed Mar 8 13:31:09 2017, MaxMem= 2147483648 cpu: 4127.5 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135330 LenP2D= 281367. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 13:31:20 2017, MaxMem= 2147483648 cpu: 57.6 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 13:31:20 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 13:33:01 2017, MaxMem= 2147483648 cpu: 565.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 3.84678654D-02-9.22885285D-02-3.89271796D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000293815 -0.000639471 -0.006507306 2 33 -0.005528130 0.000219669 -0.004287518 3 33 0.005260284 0.001004586 -0.003207236 4 6 -0.002248799 0.000529294 -0.003298972 5 6 0.000871151 0.001088280 -0.000155512 6 6 0.000688828 -0.001488936 0.000230408 7 1 -0.000176377 0.000903628 0.000567599 8 6 -0.000430408 -0.002338677 -0.001088349 9 1 0.000507855 0.000982643 0.000177490 10 6 -0.002197538 0.002239417 0.000703571 11 1 0.000432135 0.000838934 0.000081925 12 6 -0.001080255 0.000581734 -0.002821550 13 6 -0.001242111 0.000575095 -0.001546641 14 1 0.000800699 0.000786007 -0.001100566 15 6 -0.001848890 0.000523215 -0.001647863 16 1 0.000125702 -0.000381190 -0.000051477 17 1 -0.000355266 -0.000642780 0.000058107 18 1 0.000251023 -0.000847643 0.000076888 19 6 0.000224370 0.000930028 0.003190390 20 1 -0.000051472 -0.000510814 -0.000472252 21 1 0.000592976 -0.000118671 -0.000422246 22 1 -0.000581899 0.000629419 -0.000462649 23 6 -0.000137538 -0.002192354 0.000752611 24 1 -0.000094889 0.001158075 -0.000295866 25 6 0.003449893 -0.000915842 -0.000154536 26 1 -0.001666078 0.000328394 0.001535848 27 1 -0.000508550 0.000675577 0.000100752 28 1 -0.000795222 -0.000470269 0.000790333 29 6 -0.000043504 0.000435281 -0.002552492 30 1 -0.000063267 -0.000464711 0.000565516 31 1 -0.000340250 0.000331752 0.000553212 32 1 0.000624234 -0.000127977 -0.000022296 33 6 -0.000954641 -0.002431239 -0.005088000 34 6 -0.000807706 0.002883284 0.001721248 35 6 -0.001044380 -0.000567350 -0.000762255 36 1 0.000411278 0.000561500 0.001215459 37 6 -0.001323296 0.001795933 -0.000612774 38 1 0.000824844 -0.000598605 0.000341463 39 6 0.001000686 0.002436680 0.001571003 40 1 0.000711661 -0.000770888 0.000936754 41 6 0.002711134 -0.001188425 0.000712289 42 6 0.001950316 -0.001272148 0.002689244 43 1 0.001977020 -0.001996266 0.003298356 44 6 0.002680675 0.001049957 -0.000081472 45 1 0.001060753 -0.000601573 0.000783933 46 1 -0.000336752 -0.000724952 -0.000468091 47 1 -0.000832459 -0.000202634 -0.000084127 48 6 0.001297467 0.000556400 0.003146757 49 1 -0.000157843 -0.000470666 -0.000742693 50 1 0.000158965 -0.000694067 -0.000502932 51 1 0.000991567 0.000370003 -0.000109559 52 6 -0.003937018 0.004449468 -0.000048531 53 1 -0.000490727 0.001302795 0.001735532 54 6 -0.002756688 -0.003107811 -0.000928917 55 1 -0.001456485 0.002616954 0.002463438 56 1 0.000770788 -0.000021922 0.000334559 57 1 -0.000965344 0.000961609 -0.000171948 58 6 0.001961689 -0.000473834 -0.001799421 59 1 -0.000483951 0.000562095 0.000277184 60 1 0.000129363 0.000029684 0.000749282 61 1 -0.000728286 -0.000360992 0.000021202 62 6 0.002417772 -0.002083154 -0.001457510 63 6 0.000665692 -0.001113436 0.000406991 64 6 -0.000667794 0.001542913 -0.000611727 65 1 0.000454677 -0.000910554 0.000567298 66 6 0.000805037 0.001277020 -0.002002577 67 1 -0.000758061 -0.000329539 0.001076293 68 6 0.002210191 -0.001760487 0.002443997 69 1 -0.000096173 -0.000934968 0.000872671 70 6 0.000638124 -0.001514779 -0.000124743 71 6 0.001030371 -0.001570921 -0.000890735 72 1 -0.000515849 -0.002772808 -0.000521892 73 6 0.001784953 -0.002115651 0.000081756 74 1 -0.000050968 0.000281817 -0.000073949 75 1 -0.000791458 0.000086793 -0.000275113 76 1 -0.000582590 0.000746783 -0.000429064 77 6 -0.000712636 0.000453294 0.003699566 78 1 0.000385566 -0.000020349 -0.000720851 79 1 -0.000606810 -0.000097545 -0.000505777 80 1 0.000148955 -0.001155318 0.000072747 81 6 0.000725851 0.003492563 0.000101681 82 1 0.000742635 -0.000582765 0.000441241 83 6 -0.003625335 0.001650173 -0.001287338 84 1 0.001637562 0.001296123 0.001028706 85 1 0.000035974 -0.000133051 0.000690770 86 1 0.000701726 0.001131479 0.000320153 87 6 -0.000359858 -0.002124546 -0.001788472 88 1 0.000073261 0.000760024 0.000184390 89 1 0.000447788 0.000180087 0.000727199 90 1 -0.000479581 -0.000006136 0.000391003 91 6 0.001579365 -0.002458141 -0.005547322 92 6 0.001813844 0.000038884 0.002795879 93 6 0.000169873 0.000758017 -0.001153249 94 1 -0.000387152 0.000327029 0.001204762 95 6 0.000582843 -0.001910790 0.001095482 96 1 -0.000597719 0.000896894 -0.000138187 97 6 0.000473686 -0.000527177 0.002830421 98 1 -0.000167831 0.001569157 -0.000677766 99 6 -0.001277064 0.001066056 -0.000483126 100 6 -0.003159958 0.000104410 0.001067060 101 1 -0.002302359 0.002789610 0.000607775 102 6 -0.002984801 -0.000214770 0.000118835 103 1 -0.000677374 -0.001441592 -0.001636423 104 1 0.000520592 0.000334907 -0.000579922 105 1 0.000880608 -0.000284534 0.000045636 106 6 -0.003148464 0.001460505 0.002845066 107 1 0.000477082 -0.000165643 -0.000741916 108 1 0.000355752 0.000300699 -0.000536101 109 1 -0.001112520 -0.000198265 -0.000186972 110 6 0.001023846 -0.002901087 0.002217465 111 1 -0.000679467 -0.000758864 0.001486974 112 6 0.004800614 0.001469312 -0.000146556 113 1 0.002100424 -0.001516736 0.003792562 114 1 -0.000659249 0.000171328 0.000043896 115 1 0.000511437 -0.000587700 0.000514540 116 6 -0.001522336 0.000053731 -0.002028270 117 1 0.000393287 -0.000406123 0.000554816 118 1 -0.000157155 0.000267955 0.000597930 119 1 0.000396024 0.000375189 -0.000266310 ------------------------------------------------------------------- Cartesian Forces: Max 0.006507306 RMS 0.001504266 Leave Link 716 at Wed Mar 8 13:33:01 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.053494755 RMS 0.005342058 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 = .53421D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 DE= 9.07D-03 DEPred=-1.06D-02 R=-8.53D-01 Trust test=-8.53D-01 RLast= 4.33D-01 DXMaxT set to 1.26D-01 ITU= -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.68699. Iteration 1 RMS(Cart)= 0.17557761 RMS(Int)= 0.00223510 Iteration 2 RMS(Cart)= 0.00991956 RMS(Int)= 0.00001740 Iteration 3 RMS(Cart)= 0.00002466 RMS(Int)= 0.00001626 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001626 ITry= 1 IFail=0 DXMaxC= 8.79D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.11243 0.00351 -0.04039 0.00000 -0.04039 5.07204 R2 5.11533 0.00369 -0.03534 0.00000 -0.03534 5.07999 R3 3.80130 -0.00012 -0.01684 0.00000 -0.01684 3.78446 R4 3.88273 -0.00542 -0.03085 0.00000 -0.03085 3.85189 R5 3.81310 -0.00289 -0.01948 0.00000 -0.01948 3.79361 R6 3.88570 -0.00058 -0.03382 0.00000 -0.03382 3.85188 R7 2.68304 -0.00144 -0.00406 0.00000 -0.00406 2.67898 R8 2.69572 0.00051 -0.00515 0.00000 -0.00515 2.69057 R9 2.65235 0.00124 0.00340 0.00000 0.00340 2.65575 R10 2.89087 -0.00153 -0.00240 0.00000 -0.00240 2.88847 R11 2.06001 -0.00098 0.00903 0.00000 0.00903 2.06905 R12 2.62460 0.00117 0.00744 0.00000 0.00744 2.63204 R13 2.06144 -0.00110 0.00875 0.00000 0.00875 2.07018 R14 2.62963 0.00163 0.00702 0.00000 0.00702 2.63665 R15 2.05697 -0.00045 0.01017 0.00000 0.01017 2.06715 R16 2.64929 -0.00168 0.00269 0.00000 0.00269 2.65199 R17 2.89926 -0.00086 -0.00455 0.00000 -0.00455 2.89471 R18 2.06487 0.00085 -0.00261 0.00000 -0.00261 2.06226 R19 2.91824 -0.00099 0.00359 0.00000 0.00359 2.92183 R20 2.91937 -0.00193 0.00107 0.00000 0.00107 2.92044 R21 2.07174 -0.00017 0.00039 0.00000 0.00039 2.07212 R22 2.07084 -0.00037 0.00013 0.00000 0.00013 2.07097 R23 2.07197 0.00070 0.00001 0.00000 0.00001 2.07198 R24 2.07391 0.00057 -0.00030 0.00000 -0.00030 2.07361 R25 2.07395 0.00067 -0.00041 0.00000 -0.00041 2.07354 R26 2.07149 0.00095 0.00009 0.00000 0.00009 2.07158 R27 2.06520 0.00103 -0.00185 0.00000 -0.00185 2.06335 R28 2.91637 -0.00089 0.00098 0.00000 0.00098 2.91735 R29 2.92441 -0.00140 -0.00054 0.00000 -0.00054 2.92387 R30 2.07187 -0.00123 0.00061 0.00000 0.00061 2.07248 R31 2.07176 0.00081 0.00019 0.00000 0.00019 2.07196 R32 2.07140 0.00111 0.00031 0.00000 0.00031 2.07170 R33 2.07408 0.00067 -0.00029 0.00000 -0.00029 2.07380 R34 2.07521 0.00060 -0.00051 0.00000 -0.00051 2.07470 R35 2.07147 0.00060 0.00056 0.00000 0.00056 2.07203 R36 2.71709 -0.01464 -0.01227 0.00000 -0.01227 2.70482 R37 2.70611 0.00606 -0.00293 0.00000 -0.00293 2.70318 R38 2.65776 -0.00017 0.00357 0.00000 0.00357 2.66133 R39 2.88734 0.00004 -0.00396 0.00000 -0.00396 2.88338 R40 2.05950 -0.00136 0.00926 0.00000 0.00926 2.06876 R41 2.61877 0.00267 0.00748 0.00000 0.00748 2.62624 R42 2.06104 -0.00100 0.00879 0.00000 0.00879 2.06984 R43 2.63089 0.00319 0.00906 0.00000 0.00906 2.63995 R44 2.05666 -0.00048 0.01002 0.00000 0.01002 2.06668 R45 2.64164 0.00051 0.00353 0.00000 0.00353 2.64517 R46 2.89457 0.00038 -0.00365 0.00000 -0.00365 2.89092 R47 2.05966 0.00411 0.00017 0.00000 0.00017 2.05983 R48 2.91866 -0.00222 0.00389 0.00000 0.00389 2.92255 R49 2.92276 -0.00100 0.00000 0.00000 0.00000 2.92276 R50 2.06097 0.00041 0.00444 0.00000 0.00444 2.06541 R51 2.07219 0.00086 0.00002 0.00000 0.00002 2.07221 R52 2.07485 0.00045 -0.00075 0.00000 -0.00075 2.07410 R53 2.07180 0.00026 0.00021 0.00000 0.00021 2.07201 R54 2.07260 0.00081 -0.00024 0.00000 -0.00024 2.07236 R55 2.07235 0.00107 -0.00063 0.00000 -0.00063 2.07172 R56 2.06521 -0.00081 -0.00250 0.00000 -0.00250 2.06271 R57 2.91533 -0.00194 0.00198 0.00000 0.00198 2.91731 R58 2.92034 -0.00114 0.00147 0.00000 0.00147 2.92181 R59 2.06943 -0.00292 0.00132 0.00000 0.00132 2.07075 R60 2.07147 0.00066 0.00017 0.00000 0.00017 2.07164 R61 2.07109 0.00136 0.00044 0.00000 0.00044 2.07153 R62 2.07428 0.00064 -0.00040 0.00000 -0.00040 2.07388 R63 2.07464 0.00069 -0.00035 0.00000 -0.00035 2.07429 R64 2.07032 0.00062 0.00089 0.00000 0.00089 2.07121 R65 2.68506 -0.00582 -0.00440 0.00000 -0.00440 2.68066 R66 2.70018 0.00217 -0.00530 0.00000 -0.00530 2.69489 R67 2.65397 0.00070 0.00412 0.00000 0.00412 2.65809 R68 2.88891 0.00041 -0.00331 0.00000 -0.00331 2.88560 R69 2.06026 -0.00108 0.00918 0.00000 0.00918 2.06944 R70 2.62280 0.00182 0.00755 0.00000 0.00755 2.63035 R71 2.06167 -0.00120 0.00897 0.00000 0.00897 2.07064 R72 2.63148 0.00258 0.00690 0.00000 0.00690 2.63838 R73 2.05611 -0.00009 0.01047 0.00000 0.01047 2.06658 R74 2.64834 -0.00167 0.00204 0.00000 0.00204 2.65038 R75 2.90474 -0.00160 -0.00753 0.00000 -0.00753 2.89721 R76 2.06438 0.00156 -0.00299 0.00000 -0.00299 2.06139 R77 2.91974 -0.00105 0.00312 0.00000 0.00312 2.92286 R78 2.92263 -0.00193 0.00268 0.00000 0.00268 2.92531 R79 2.07083 0.00006 0.00086 0.00000 0.00086 2.07170 R80 2.07119 0.00081 0.00038 0.00000 0.00038 2.07157 R81 2.07207 0.00054 0.00005 0.00000 0.00005 2.07212 R82 2.07356 0.00063 -0.00023 0.00000 -0.00023 2.07333 R83 2.07399 0.00070 -0.00056 0.00000 -0.00056 2.07343 R84 2.07131 0.00106 -0.00006 0.00000 -0.00006 2.07125 R85 2.06871 0.00036 -0.00328 0.00000 -0.00328 2.06542 R86 2.92182 -0.00126 0.00148 0.00000 0.00148 2.92330 R87 2.92942 -0.00084 0.00115 0.00000 0.00115 2.93057 R88 2.06986 -0.00075 0.00157 0.00000 0.00157 2.07142 R89 2.07171 0.00063 0.00017 0.00000 0.00017 2.07188 R90 2.07169 0.00133 0.00014 0.00000 0.00014 2.07183 R91 2.07372 0.00074 -0.00037 0.00000 -0.00037 2.07335 R92 2.07505 0.00068 -0.00042 0.00000 -0.00042 2.07462 R93 2.07047 0.00049 0.00017 0.00000 0.00017 2.07064 R94 2.72932 -0.01084 -0.01324 0.00000 -0.01325 2.71608 R95 2.71098 0.00722 0.00059 0.00000 0.00059 2.71156 R96 2.65930 -0.00120 0.00276 0.00000 0.00276 2.66206 R97 2.89224 -0.00231 -0.00189 0.00000 -0.00189 2.89035 R98 2.05786 -0.00124 0.00962 0.00000 0.00962 2.06748 R99 2.61735 0.00119 0.00658 0.00000 0.00659 2.62394 R100 2.06112 -0.00107 0.00884 0.00000 0.00884 2.06997 R101 2.63009 0.00096 0.00876 0.00000 0.00877 2.63886 R102 2.05733 -0.00144 0.01012 0.00000 0.01012 2.06745 R103 2.64048 0.00036 0.00336 0.00000 0.00336 2.64384 R104 2.89155 0.00125 -0.00470 0.00000 -0.00470 2.88685 R105 2.05819 0.00357 -0.00050 0.00000 -0.00050 2.05769 R106 2.91569 -0.00281 0.00693 0.00000 0.00693 2.92261 R107 2.92191 -0.00156 -0.00075 0.00000 -0.00075 2.92116 R108 2.05783 -0.00220 0.00584 0.00000 0.00584 2.06367 R109 2.07228 0.00077 0.00017 0.00000 0.00017 2.07245 R110 2.07425 0.00076 -0.00063 0.00000 -0.00063 2.07363 R111 2.07193 0.00047 0.00029 0.00000 0.00029 2.07222 R112 2.07243 0.00066 -0.00023 0.00000 -0.00023 2.07220 R113 2.07199 0.00111 -0.00017 0.00000 -0.00017 2.07182 R114 2.06643 -0.00058 -0.00325 0.00000 -0.00325 2.06317 R115 2.91998 -0.00218 -0.00045 0.00000 -0.00045 2.91952 R116 2.92127 -0.00128 -0.00099 0.00000 -0.00099 2.92028 R117 2.06912 -0.00340 0.00057 0.00000 0.00057 2.06969 R118 2.07169 0.00046 -0.00006 0.00000 -0.00006 2.07163 R119 2.07254 0.00091 0.00046 0.00000 0.00046 2.07300 R120 2.07407 0.00068 -0.00031 0.00000 -0.00031 2.07376 R121 2.07455 0.00065 -0.00028 0.00000 -0.00028 2.07426 R122 2.07210 0.00059 0.00034 0.00000 0.00034 2.07244 A1 1.51269 0.05349 0.00981 0.00000 0.00981 1.52250 A2 1.96104 -0.01711 -0.01738 0.00000 -0.01739 1.94365 A3 1.28258 0.00798 0.01057 0.00000 0.01066 1.29324 A4 1.86905 -0.02608 -0.03266 0.00000 -0.03263 1.83642 A5 1.95613 -0.02347 -0.03806 0.00000 -0.03803 1.91809 A6 1.23425 0.01482 0.00808 0.00000 0.00821 1.24246 A7 1.87716 -0.02422 -0.01982 0.00000 -0.01980 1.85736 A8 2.13494 0.00492 0.00025 0.00000 0.00025 2.13519 A9 2.05430 -0.00498 -0.00427 0.00000 -0.00427 2.05003 A10 2.08617 0.00015 0.00360 0.00000 0.00360 2.08977 A11 2.07655 -0.00068 0.00190 0.00000 0.00190 2.07845 A12 2.17121 0.00159 -0.00662 0.00000 -0.00662 2.16459 A13 2.03537 -0.00090 0.00472 0.00000 0.00472 2.04009 A14 2.07863 -0.00049 0.00261 0.00000 0.00262 2.08124 A15 2.12030 0.00047 -0.00512 0.00000 -0.00512 2.11518 A16 2.08423 0.00002 0.00252 0.00000 0.00252 2.08675 A17 2.10007 0.00026 -0.00184 0.00000 -0.00184 2.09823 A18 2.08392 -0.00039 0.00225 0.00000 0.00225 2.08618 A19 2.09915 0.00013 -0.00038 0.00000 -0.00038 2.09877 A20 2.07344 0.00136 0.00693 0.00000 0.00693 2.08037 A21 2.12012 -0.00102 -0.00408 0.00000 -0.00408 2.11604 A22 2.08961 -0.00034 -0.00284 0.00000 -0.00284 2.08677 A23 2.07495 0.00151 0.00152 0.00000 0.00152 2.07647 A24 2.13271 -0.00048 -0.00229 0.00000 -0.00229 2.13042 A25 2.07380 -0.00113 0.00055 0.00000 0.00055 2.07435 A26 1.89562 0.00061 -0.00652 0.00000 -0.00652 1.88910 A27 1.95328 -0.00120 -0.00185 0.00000 -0.00185 1.95143 A28 1.94370 0.00065 0.00121 0.00000 0.00122 1.94491 A29 1.85253 0.00135 0.01063 0.00000 0.01062 1.86315 A30 1.88259 -0.00112 -0.00259 0.00000 -0.00258 1.88001 A31 1.93208 -0.00024 -0.00067 0.00000 -0.00067 1.93141 A32 1.93087 0.00040 -0.00867 0.00000 -0.00865 1.92222 A33 1.90962 0.00040 -0.00285 0.00000 -0.00285 1.90677 A34 1.93758 0.00045 -0.01264 0.00000 -0.01262 1.92496 A35 1.89894 -0.00023 0.00750 0.00000 0.00750 1.90644 A36 1.89082 -0.00040 0.00894 0.00000 0.00897 1.89980 A37 1.89522 -0.00066 0.00821 0.00000 0.00822 1.90344 A38 1.92432 0.00054 -0.00607 0.00000 -0.00606 1.91826 A39 1.92019 0.00043 -0.00655 0.00000 -0.00653 1.91366 A40 1.93675 -0.00039 -0.01109 0.00000 -0.01107 1.92567 A41 1.89871 -0.00041 0.00643 0.00000 0.00644 1.90516 A42 1.89017 -0.00015 0.00951 0.00000 0.00953 1.89970 A43 1.89283 -0.00004 0.00829 0.00000 0.00831 1.90113 A44 1.88812 -0.00003 -0.00060 0.00000 -0.00062 1.88750 A45 2.01224 0.00211 -0.01050 0.00000 -0.01051 2.00173 A46 1.90057 -0.00108 -0.00063 0.00000 -0.00063 1.89994 A47 1.85611 0.00043 0.01216 0.00000 0.01216 1.86826 A48 1.88228 0.00009 -0.00182 0.00000 -0.00180 1.88048 A49 1.91992 -0.00154 0.00194 0.00000 0.00196 1.92188 A50 1.94261 0.00283 -0.01367 0.00000 -0.01363 1.92898 A51 1.90374 -0.00028 0.00012 0.00000 0.00012 1.90386 A52 1.94919 -0.00021 -0.01622 0.00000 -0.01617 1.93302 A53 1.89443 -0.00114 0.00852 0.00000 0.00852 1.90295 A54 1.89108 -0.00105 0.00767 0.00000 0.00776 1.89884 A55 1.88104 -0.00028 0.01464 0.00000 0.01463 1.89567 A56 1.91737 0.00033 -0.00358 0.00000 -0.00357 1.91380 A57 1.92491 0.00052 -0.00780 0.00000 -0.00778 1.91712 A58 1.93253 -0.00039 -0.00866 0.00000 -0.00864 1.92389 A59 1.89681 -0.00035 0.00747 0.00000 0.00747 1.90428 A60 1.89671 -0.00013 0.00628 0.00000 0.00629 1.90299 A61 1.89482 0.00002 0.00669 0.00000 0.00671 1.90153 A62 2.23290 -0.03170 -0.03092 0.00000 -0.03092 2.20198 A63 1.97745 0.02789 0.02262 0.00000 0.02262 2.00006 A64 2.07186 0.00394 0.00835 0.00000 0.00835 2.08021 A65 2.07063 0.00403 0.00303 0.00000 0.00303 2.07367 A66 2.20673 -0.02274 -0.02008 0.00000 -0.02008 2.18664 A67 2.00550 0.01877 0.01708 0.00000 0.01708 2.02258 A68 2.07090 0.00206 0.00359 0.00000 0.00359 2.07449 A69 2.13071 -0.00358 -0.00642 0.00000 -0.00642 2.12429 A70 2.08157 0.00152 0.00283 0.00000 0.00283 2.08440 A71 2.10124 0.00000 -0.00118 0.00000 -0.00118 2.10006 A72 2.08321 0.00008 0.00047 0.00000 0.00047 2.08368 A73 2.09873 -0.00007 0.00071 0.00000 0.00071 2.09944 A74 2.07496 0.00094 0.00459 0.00000 0.00459 2.07956 A75 2.11973 0.00085 -0.00033 0.00000 -0.00032 2.11940 A76 2.08849 -0.00178 -0.00427 0.00000 -0.00427 2.08422 A77 2.08803 -0.00519 -0.00518 0.00000 -0.00518 2.08285 A78 2.12285 0.01427 0.00756 0.00000 0.00756 2.13041 A79 2.07117 -0.00928 -0.00233 0.00000 -0.00233 2.06884 A80 1.89568 -0.00066 -0.00585 0.00000 -0.00584 1.88984 A81 1.93679 0.00145 0.00038 0.00000 0.00039 1.93717 A82 1.96708 -0.00125 0.00133 0.00000 0.00133 1.96841 A83 1.88120 -0.00113 -0.00403 0.00000 -0.00402 1.87718 A84 1.87371 -0.00023 0.00256 0.00000 0.00256 1.87627 A85 1.90636 0.00173 0.00525 0.00000 0.00525 1.91161 A86 1.94021 -0.00164 -0.01265 0.00000 -0.01263 1.92758 A87 1.91838 0.00032 -0.00593 0.00000 -0.00592 1.91246 A88 1.91666 0.00140 -0.00369 0.00000 -0.00368 1.91298 A89 1.89222 0.00016 0.00881 0.00000 0.00883 1.90105 A90 1.89736 0.00039 0.00699 0.00000 0.00701 1.90437 A91 1.89828 -0.00063 0.00691 0.00000 0.00691 1.90519 A92 1.94371 0.00089 -0.01412 0.00000 -0.01409 1.92962 A93 1.90784 0.00021 -0.00185 0.00000 -0.00185 1.90600 A94 1.93801 -0.00016 -0.01102 0.00000 -0.01099 1.92702 A95 1.88707 -0.00061 0.01137 0.00000 0.01137 1.89844 A96 1.88934 -0.00019 0.00862 0.00000 0.00868 1.89801 A97 1.89658 -0.00017 0.00777 0.00000 0.00777 1.90435 A98 1.88038 0.00038 0.00191 0.00000 0.00189 1.88227 A99 1.99738 0.00222 -0.01403 0.00000 -0.01403 1.98335 A100 1.90745 -0.00071 0.00193 0.00000 0.00195 1.90940 A101 1.85619 0.00151 0.01099 0.00000 0.01098 1.86718 A102 1.87828 -0.00030 0.00008 0.00000 0.00009 1.87837 A103 1.93900 -0.00306 0.00007 0.00000 0.00009 1.93909 A104 1.93308 0.00379 -0.01052 0.00000 -0.01047 1.92260 A105 1.90431 -0.00037 -0.00024 0.00000 -0.00024 1.90408 A106 1.95650 -0.00095 -0.01941 0.00000 -0.01937 1.93714 A107 1.89458 -0.00143 0.00946 0.00000 0.00946 1.90404 A108 1.89112 -0.00137 0.00809 0.00000 0.00817 1.89929 A109 1.88263 0.00022 0.01360 0.00000 0.01360 1.89624 A110 1.92337 0.00036 -0.00577 0.00000 -0.00576 1.91761 A111 1.92438 0.00024 -0.00763 0.00000 -0.00762 1.91676 A112 1.92654 0.00030 -0.00718 0.00000 -0.00717 1.91937 A113 1.89660 -0.00034 0.00709 0.00000 0.00710 1.90370 A114 1.89686 -0.00038 0.00676 0.00000 0.00677 1.90363 A115 1.89540 -0.00021 0.00713 0.00000 0.00715 1.90255 A116 2.13143 -0.01148 -0.00951 0.00000 -0.00951 2.12193 A117 2.06006 0.00973 0.00307 0.00000 0.00307 2.06313 A118 2.08562 0.00153 0.00650 0.00000 0.00650 2.09212 A119 2.07466 0.00106 -0.00046 0.00000 -0.00046 2.07420 A120 2.18063 -0.00826 -0.00679 0.00000 -0.00679 2.17384 A121 2.02789 0.00719 0.00722 0.00000 0.00722 2.03512 A122 2.07690 0.00049 0.00303 0.00000 0.00303 2.07993 A123 2.12192 -0.00131 -0.00472 0.00000 -0.00472 2.11720 A124 2.08432 0.00082 0.00171 0.00000 0.00172 2.08603 A125 2.10058 0.00017 -0.00148 0.00000 -0.00148 2.09910 A126 2.08411 -0.00020 0.00288 0.00000 0.00288 2.08699 A127 2.09843 0.00002 -0.00136 0.00000 -0.00136 2.09708 A128 2.07194 0.00143 0.00799 0.00000 0.00799 2.07993 A129 2.11974 -0.00022 -0.00423 0.00000 -0.00423 2.11551 A130 2.09151 -0.00120 -0.00376 0.00000 -0.00376 2.08774 A131 2.07438 -0.00086 0.00025 0.00000 0.00025 2.07463 A132 2.12058 0.00649 0.00178 0.00000 0.00178 2.12236 A133 2.08633 -0.00584 -0.00217 0.00000 -0.00216 2.08416 A134 1.90130 -0.00002 -0.00590 0.00000 -0.00590 1.89540 A135 1.95265 0.00025 -0.00145 0.00000 -0.00145 1.95120 A136 1.94122 0.00031 -0.00162 0.00000 -0.00162 1.93960 A137 1.85727 0.00076 0.01158 0.00000 0.01158 1.86885 A138 1.88449 -0.00155 -0.00047 0.00000 -0.00046 1.88403 A139 1.92360 0.00019 -0.00166 0.00000 -0.00166 1.92194 A140 1.93623 0.00022 -0.01105 0.00000 -0.01103 1.92520 A141 1.91050 -0.00001 -0.00332 0.00000 -0.00331 1.90718 A142 1.93242 0.00105 -0.01055 0.00000 -0.01053 1.92190 A143 1.89733 -0.00016 0.00788 0.00000 0.00789 1.90522 A144 1.89017 -0.00049 0.00923 0.00000 0.00926 1.89943 A145 1.89637 -0.00066 0.00832 0.00000 0.00833 1.90470 A146 1.92071 0.00062 -0.00554 0.00000 -0.00553 1.91517 A147 1.92033 0.00034 -0.00635 0.00000 -0.00633 1.91400 A148 1.93861 -0.00019 -0.01115 0.00000 -0.01113 1.92748 A149 1.89767 -0.00037 0.00641 0.00000 0.00642 1.90409 A150 1.89013 -0.00018 0.00959 0.00000 0.00960 1.89973 A151 1.89555 -0.00025 0.00754 0.00000 0.00756 1.90311 A152 1.88499 0.00044 0.00360 0.00000 0.00358 1.88857 A153 2.02613 0.00000 -0.02191 0.00000 -0.02193 2.00420 A154 1.90003 0.00041 0.00263 0.00000 0.00263 1.90267 A155 1.86751 0.00148 0.01104 0.00000 0.01104 1.87855 A156 1.88679 -0.00048 -0.00101 0.00000 -0.00098 1.88582 A157 1.89404 -0.00186 0.00665 0.00000 0.00668 1.90072 A158 1.95875 0.00321 -0.02091 0.00000 -0.02086 1.93789 A159 1.90430 -0.00079 -0.00057 0.00000 -0.00056 1.90373 A160 1.93687 -0.00033 -0.01178 0.00000 -0.01173 1.92513 A161 1.89221 -0.00071 0.00948 0.00000 0.00950 1.90171 A162 1.88710 -0.00140 0.01058 0.00000 0.01067 1.89777 A163 1.88258 -0.00010 0.01444 0.00000 0.01443 1.89701 A164 1.91200 0.00022 -0.00213 0.00000 -0.00212 1.90988 A165 1.92361 0.00031 -0.00798 0.00000 -0.00797 1.91565 A166 1.93982 0.00039 -0.01147 0.00000 -0.01145 1.92838 A167 1.89770 -0.00041 0.00779 0.00000 0.00779 1.90549 A168 1.89659 -0.00027 0.00664 0.00000 0.00665 1.90324 A169 1.89338 -0.00027 0.00759 0.00000 0.00761 1.90100 A170 2.22724 -0.03133 -0.02386 0.00000 -0.02385 2.20339 A171 1.98639 0.03071 0.01676 0.00000 0.01680 2.00319 A172 2.06400 0.00106 0.00525 0.00000 0.00526 2.06926 A173 2.07578 0.00406 0.00651 0.00000 0.00650 2.08229 A174 2.19226 -0.01536 -0.02135 0.00000 -0.02134 2.17092 A175 2.01098 0.01161 0.01544 0.00000 0.01545 2.02643 A176 2.07230 0.00132 0.00409 0.00000 0.00409 2.07639 A177 2.12946 -0.00213 -0.00825 0.00000 -0.00825 2.12121 A178 2.08141 0.00080 0.00417 0.00000 0.00417 2.08558 A179 2.10216 0.00020 -0.00133 0.00000 -0.00133 2.10082 A180 2.08256 -0.00043 0.00176 0.00000 0.00176 2.08432 A181 2.09847 0.00023 -0.00043 0.00000 -0.00043 2.09804 A182 2.07608 0.00021 0.00273 0.00000 0.00272 2.07880 A183 2.12426 0.00148 -0.00077 0.00000 -0.00076 2.12350 A184 2.08284 -0.00169 -0.00196 0.00000 -0.00196 2.08088 A185 2.09014 -0.00404 -0.00449 0.00000 -0.00449 2.08565 A186 2.13926 0.01396 0.00709 0.00000 0.00709 2.14635 A187 2.05214 -0.01020 -0.00250 0.00000 -0.00250 2.04964 A188 1.89495 -0.00062 -0.00172 0.00000 -0.00172 1.89323 A189 1.91183 0.00162 -0.00324 0.00000 -0.00324 1.90858 A190 1.98784 -0.00125 -0.00637 0.00000 -0.00637 1.98147 A191 1.88199 0.00014 0.00123 0.00000 0.00125 1.88324 A192 1.87924 -0.00067 0.00472 0.00000 0.00473 1.88397 A193 1.90498 0.00078 0.00576 0.00000 0.00577 1.91075 A194 1.92978 -0.00093 -0.00777 0.00000 -0.00776 1.92202 A195 1.92226 0.00050 -0.00806 0.00000 -0.00804 1.91422 A196 1.91573 0.00078 -0.00451 0.00000 -0.00450 1.91123 A197 1.89560 0.00025 0.00747 0.00000 0.00749 1.90309 A198 1.89729 -0.00011 0.00712 0.00000 0.00713 1.90442 A199 1.90270 -0.00050 0.00603 0.00000 0.00604 1.90875 A200 1.94537 0.00080 -0.01509 0.00000 -0.01505 1.93032 A201 1.90691 -0.00017 -0.00191 0.00000 -0.00191 1.90500 A202 1.93992 -0.00010 -0.01169 0.00000 -0.01165 1.92827 A203 1.88369 -0.00052 0.01338 0.00000 0.01339 1.89707 A204 1.89117 -0.00006 0.00833 0.00000 0.00839 1.89956 A205 1.89529 0.00001 0.00786 0.00000 0.00787 1.90316 A206 1.88778 -0.00013 -0.00053 0.00000 -0.00053 1.88725 A207 1.98843 0.00282 -0.00746 0.00000 -0.00747 1.98097 A208 1.90562 -0.00035 0.00187 0.00000 0.00188 1.90750 A209 1.87093 0.00245 0.00535 0.00000 0.00535 1.87629 A210 1.87332 -0.00004 0.00226 0.00000 0.00226 1.87558 A211 1.93349 -0.00472 -0.00092 0.00000 -0.00091 1.93258 A212 1.93991 0.00389 -0.01185 0.00000 -0.01181 1.92810 A213 1.90803 -0.00021 -0.00194 0.00000 -0.00193 1.90609 A214 1.94811 -0.00100 -0.01532 0.00000 -0.01528 1.93283 A215 1.89192 -0.00113 0.00826 0.00000 0.00827 1.90019 A216 1.89087 -0.00178 0.00846 0.00000 0.00852 1.89940 A217 1.88330 0.00010 0.01337 0.00000 0.01337 1.89668 A218 1.92335 0.00039 -0.00549 0.00000 -0.00548 1.91786 A219 1.92399 0.00018 -0.00696 0.00000 -0.00695 1.91704 A220 1.93029 -0.00011 -0.00763 0.00000 -0.00762 1.92268 A221 1.89649 -0.00032 0.00705 0.00000 0.00705 1.90355 A222 1.89362 -0.00010 0.00671 0.00000 0.00672 1.90034 A223 1.89533 -0.00005 0.00675 0.00000 0.00677 1.90210 D1 -2.72588 -0.01552 -0.03590 0.00000 -0.03589 -2.76177 D2 1.77548 0.00671 -0.00752 0.00000 -0.00753 1.76795 D3 -2.72719 0.00718 -0.00939 0.00000 -0.00937 -2.73657 D4 1.78088 0.02267 -0.00053 0.00000 -0.00055 1.78032 D5 0.81418 -0.00403 -0.02003 0.00000 -0.01998 0.79420 D6 -2.46186 -0.00321 -0.02329 0.00000 -0.02324 -2.48510 D7 2.18863 -0.00851 -0.02341 0.00000 -0.02346 2.16517 D8 -1.08741 -0.00770 -0.02667 0.00000 -0.02672 -1.11413 D9 1.32448 -0.01899 -0.04947 0.00000 -0.04945 1.27503 D10 -1.76848 -0.02265 -0.05106 0.00000 -0.05105 -1.81953 D11 -0.57624 -0.00795 -0.04001 0.00000 -0.04002 -0.61626 D12 2.61399 -0.01161 -0.04160 0.00000 -0.04162 2.57237 D13 0.89055 -0.01408 -0.04922 0.00000 -0.04916 0.84138 D14 -2.36994 -0.01599 -0.04816 0.00000 -0.04810 -2.41804 D15 2.21335 -0.01118 -0.05468 0.00000 -0.05474 2.15861 D16 -1.04714 -0.01310 -0.05362 0.00000 -0.05368 -1.10081 D17 1.30183 -0.02857 -0.10970 0.00000 -0.10971 1.19211 D18 -1.72357 -0.03383 -0.09323 0.00000 -0.09321 -1.81678 D19 -0.58099 -0.01286 -0.07570 0.00000 -0.07572 -0.65672 D20 2.67680 -0.01813 -0.05923 0.00000 -0.05922 2.61758 D21 3.10810 0.00007 -0.00396 0.00000 -0.00396 3.10414 D22 -0.02199 -0.00104 -0.00453 0.00000 -0.00453 -0.02652 D23 0.10332 -0.00038 -0.00003 0.00000 -0.00003 0.10329 D24 -3.02676 -0.00150 -0.00060 0.00000 -0.00060 -3.02737 D25 -3.08793 -0.00048 0.00202 0.00000 0.00202 -3.08591 D26 -0.01034 -0.00240 -0.00187 0.00000 -0.00187 -0.01221 D27 -0.07689 0.00070 -0.00140 0.00000 -0.00140 -0.07829 D28 3.00070 -0.00122 -0.00529 0.00000 -0.00529 2.99541 D29 3.09107 -0.00003 -0.00343 0.00000 -0.00343 3.08764 D30 -0.05892 -0.00007 -0.00021 0.00000 -0.00021 -0.05912 D31 -0.06114 0.00101 -0.00297 0.00000 -0.00297 -0.06411 D32 3.07205 0.00098 0.00025 0.00000 0.00025 3.07231 D33 0.14970 0.00095 -0.00881 0.00000 -0.00881 0.14089 D34 2.18915 0.00228 -0.00093 0.00000 -0.00093 2.18822 D35 -1.92098 0.00156 -0.00228 0.00000 -0.00228 -1.92326 D36 -2.98063 -0.00014 -0.00936 0.00000 -0.00936 -2.98999 D37 -0.94118 0.00119 -0.00148 0.00000 -0.00148 -0.94266 D38 1.23187 0.00046 -0.00282 0.00000 -0.00282 1.22905 D39 3.13910 0.00029 -0.00278 0.00000 -0.00278 3.13632 D40 -0.01313 0.00009 0.00232 0.00000 0.00232 -0.01082 D41 -0.01091 0.00025 0.00046 0.00000 0.00046 -0.01046 D42 3.12004 0.00005 0.00555 0.00000 0.00555 3.12559 D43 -3.10708 0.00033 -0.00119 0.00000 -0.00119 -3.10827 D44 0.04081 0.00032 -0.00403 0.00000 -0.00403 0.03677 D45 0.02388 0.00013 0.00390 0.00000 0.00390 0.02778 D46 -3.11142 0.00012 0.00106 0.00000 0.00106 -3.11036 D47 0.00457 -0.00076 0.00343 0.00000 0.00344 0.00800 D48 -3.07521 0.00108 0.00730 0.00000 0.00731 -3.06791 D49 -3.13068 -0.00077 0.00055 0.00000 0.00055 -3.13013 D50 0.07273 0.00106 0.00442 0.00000 0.00442 0.07715 D51 0.51682 0.00192 0.00001 0.00000 0.00002 0.51684 D52 2.59153 0.00378 0.00838 0.00000 0.00838 2.59991 D53 -1.52451 0.00241 0.00284 0.00000 0.00284 -1.52167 D54 -2.68873 0.00009 -0.00384 0.00000 -0.00383 -2.69256 D55 -0.61402 0.00196 0.00453 0.00000 0.00453 -0.60950 D56 1.55313 0.00059 -0.00101 0.00000 -0.00101 1.55211 D57 -1.00025 -0.00035 0.00113 0.00000 0.00114 -0.99912 D58 -3.09212 -0.00057 -0.00096 0.00000 -0.00097 -3.09309 D59 1.09962 -0.00028 -0.00148 0.00000 -0.00149 1.09813 D60 1.06500 0.00056 -0.00126 0.00000 -0.00125 1.06376 D61 -1.02687 0.00033 -0.00335 0.00000 -0.00335 -1.03022 D62 -3.11831 0.00062 -0.00387 0.00000 -0.00387 -3.12218 D63 3.10343 -0.00012 0.00141 0.00000 0.00142 3.10484 D64 1.01156 -0.00035 -0.00069 0.00000 -0.00069 1.01087 D65 -1.07989 -0.00006 -0.00120 0.00000 -0.00121 -1.08110 D66 -1.07354 0.00060 -0.00147 0.00000 -0.00147 -1.07501 D67 3.11545 0.00048 -0.00151 0.00000 -0.00151 3.11394 D68 1.02065 0.00050 -0.00061 0.00000 -0.00061 1.02004 D69 3.13118 0.00018 0.00740 0.00000 0.00740 3.13858 D70 1.03698 0.00006 0.00736 0.00000 0.00736 1.04434 D71 -1.05782 0.00008 0.00826 0.00000 0.00826 -1.04956 D72 1.11139 -0.00067 -0.00348 0.00000 -0.00348 1.10791 D73 -0.98281 -0.00078 -0.00352 0.00000 -0.00352 -0.98633 D74 -3.07761 -0.00076 -0.00262 0.00000 -0.00262 -3.08022 D75 -0.96270 -0.00091 -0.00158 0.00000 -0.00156 -0.96426 D76 -3.05251 -0.00107 -0.00375 0.00000 -0.00375 -3.05626 D77 1.15340 -0.00042 -0.01195 0.00000 -0.01198 1.14142 D78 1.12968 0.00064 -0.00019 0.00000 -0.00016 1.12952 D79 -0.96013 0.00048 -0.00236 0.00000 -0.00235 -0.96248 D80 -3.03741 0.00113 -0.01056 0.00000 -0.01058 -3.04798 D81 -3.11967 0.00020 0.00551 0.00000 0.00552 -3.11415 D82 1.07370 0.00004 0.00334 0.00000 0.00334 1.07704 D83 -1.00357 0.00069 -0.00486 0.00000 -0.00489 -1.00847 D84 -1.12552 -0.00032 0.00241 0.00000 0.00241 -1.12310 D85 3.06725 -0.00042 0.00029 0.00000 0.00028 3.06753 D86 0.96960 -0.00052 0.00247 0.00000 0.00247 0.97207 D87 3.11263 0.00025 0.00446 0.00000 0.00447 3.11709 D88 1.02221 0.00015 0.00234 0.00000 0.00234 1.02454 D89 -1.07545 0.00005 0.00452 0.00000 0.00453 -1.07092 D90 1.09526 0.00050 -0.01005 0.00000 -0.01005 1.08521 D91 -0.99516 0.00041 -0.01218 0.00000 -0.01218 -1.00734 D92 -3.09281 0.00030 -0.00999 0.00000 -0.00999 -3.10281 D93 3.12381 -0.00271 -0.00445 0.00000 -0.00446 3.11935 D94 0.01111 -0.00516 -0.00598 0.00000 -0.00598 0.00513 D95 -0.06871 0.00163 -0.00251 0.00000 -0.00251 -0.07122 D96 3.10177 -0.00083 -0.00404 0.00000 -0.00404 3.09774 D97 -3.11868 0.00061 0.00044 0.00000 0.00042 -3.11825 D98 -0.02904 -0.00414 0.00156 0.00000 0.00154 -0.02749 D99 0.06665 -0.00151 0.00018 0.00000 0.00018 0.06683 D100 -3.12690 -0.00625 0.00130 0.00000 0.00130 -3.12560 D101 -3.11125 -0.00075 0.00075 0.00000 0.00075 -3.11050 D102 0.02738 -0.00082 0.00302 0.00000 0.00302 0.03040 D103 0.00471 0.00077 0.00155 0.00000 0.00155 0.00626 D104 -3.13984 0.00071 0.00383 0.00000 0.00382 -3.13602 D105 -0.15604 0.00149 -0.00022 0.00000 -0.00022 -0.15626 D106 1.90888 0.00056 -0.00848 0.00000 -0.00848 1.90040 D107 -2.22993 0.00298 -0.00035 0.00000 -0.00035 -2.23028 D108 3.01351 -0.00070 -0.00152 0.00000 -0.00152 3.01199 D109 -1.20476 -0.00164 -0.00978 0.00000 -0.00978 -1.21454 D110 0.93962 0.00079 -0.00165 0.00000 -0.00165 0.93797 D111 -3.12854 0.00029 0.00060 0.00000 0.00060 -3.12794 D112 0.01773 -0.00050 -0.00183 0.00000 -0.00183 0.01590 D113 0.01007 0.00022 0.00289 0.00000 0.00289 0.01296 D114 -3.12684 -0.00056 0.00046 0.00000 0.00046 -3.12639 D115 3.12021 0.00181 -0.00181 0.00000 -0.00181 3.11841 D116 -0.02051 0.00097 -0.00034 0.00000 -0.00034 -0.02085 D117 -0.01671 0.00102 -0.00424 0.00000 -0.00424 -0.02094 D118 3.12575 0.00019 -0.00277 0.00000 -0.00277 3.12298 D119 -0.02229 0.00026 0.00140 0.00000 0.00140 -0.02089 D120 -3.11346 0.00417 0.00002 0.00000 0.00002 -3.11345 D121 3.12018 -0.00058 0.00286 0.00000 0.00286 3.12304 D122 0.02900 0.00332 0.00149 0.00000 0.00148 0.03049 D123 0.39760 0.00346 0.00108 0.00000 0.00108 0.39868 D124 2.45776 0.00696 0.00763 0.00000 0.00763 2.46540 D125 -1.63841 0.00398 -0.00111 0.00000 -0.00112 -1.63953 D126 -2.79546 -0.00113 0.00211 0.00000 0.00211 -2.79335 D127 -0.73530 0.00237 0.00866 0.00000 0.00866 -0.72664 D128 1.45171 -0.00061 -0.00009 0.00000 -0.00009 1.45162 D129 -0.99578 -0.00017 0.00492 0.00000 0.00492 -0.99086 D130 -3.09087 0.00048 0.00577 0.00000 0.00577 -3.08509 D131 1.10459 0.00019 0.00322 0.00000 0.00321 1.10780 D132 1.07787 -0.00083 -0.00440 0.00000 -0.00441 1.07347 D133 -1.01721 -0.00018 -0.00356 0.00000 -0.00355 -1.02076 D134 -3.10493 -0.00047 -0.00611 0.00000 -0.00611 -3.11105 D135 3.10834 -0.00080 -0.00080 0.00000 -0.00080 3.10753 D136 1.01325 -0.00015 0.00004 0.00000 0.00005 1.01330 D137 -1.07447 -0.00044 -0.00251 0.00000 -0.00251 -1.07698 D138 -1.09902 -0.00158 0.00196 0.00000 0.00197 -1.09705 D139 3.10015 -0.00151 -0.00220 0.00000 -0.00220 3.09795 D140 1.00789 -0.00134 -0.00379 0.00000 -0.00380 1.00409 D141 3.09750 0.00013 0.00672 0.00000 0.00673 3.10423 D142 1.01349 0.00020 0.00256 0.00000 0.00256 1.01604 D143 -1.07877 0.00038 0.00096 0.00000 0.00095 -1.07782 D144 1.06228 0.00068 0.00730 0.00000 0.00731 1.06959 D145 -1.02174 0.00075 0.00314 0.00000 0.00314 -1.01860 D146 -3.11399 0.00093 0.00155 0.00000 0.00153 -3.11246 D147 -0.97731 -0.00130 -0.00246 0.00000 -0.00245 -0.97976 D148 -3.06180 -0.00162 -0.00752 0.00000 -0.00754 -3.06933 D149 1.13721 -0.00105 -0.01220 0.00000 -0.01223 1.12497 D150 1.09655 0.00150 -0.00097 0.00000 -0.00094 1.09561 D151 -0.98794 0.00118 -0.00603 0.00000 -0.00603 -0.99396 D152 -3.07211 0.00176 -0.01071 0.00000 -0.01072 -3.08284 D153 3.13554 0.00042 0.00563 0.00000 0.00565 3.14120 D154 1.05106 0.00010 0.00056 0.00000 0.00056 1.05162 D155 -1.03312 0.00068 -0.00411 0.00000 -0.00413 -1.03725 D156 -1.02051 -0.00027 0.00935 0.00000 0.00935 -1.01116 D157 -3.11416 -0.00023 0.00902 0.00000 0.00901 -3.10514 D158 1.07484 -0.00031 0.00954 0.00000 0.00953 1.08437 D159 -3.05785 -0.00017 0.00601 0.00000 0.00601 -3.05184 D160 1.13168 -0.00013 0.00568 0.00000 0.00568 1.13736 D161 -0.96250 -0.00022 0.00620 0.00000 0.00620 -0.95630 D162 1.19991 -0.00016 -0.00731 0.00000 -0.00731 1.19260 D163 -0.89374 -0.00012 -0.00764 0.00000 -0.00764 -0.90138 D164 -2.98793 -0.00020 -0.00712 0.00000 -0.00712 -2.99505 D165 3.13375 -0.00124 -0.00234 0.00000 -0.00233 3.13141 D166 -0.01071 -0.00314 -0.00827 0.00000 -0.00827 -0.01898 D167 0.11274 0.00018 -0.00317 0.00000 -0.00317 0.10957 D168 -3.03172 -0.00172 -0.00910 0.00000 -0.00911 -3.04082 D169 -3.12716 0.00287 0.00126 0.00000 0.00126 -3.12591 D170 -0.05212 -0.00101 -0.00119 0.00000 -0.00119 -0.05330 D171 -0.10125 0.00007 0.00119 0.00000 0.00118 -0.10006 D172 2.97380 -0.00381 -0.00126 0.00000 -0.00126 2.97254 D173 3.10813 -0.00059 0.00002 0.00000 0.00002 3.10815 D174 -0.04392 -0.00018 0.00386 0.00000 0.00386 -0.04006 D175 -0.03084 0.00117 0.00552 0.00000 0.00551 -0.02533 D176 3.10029 0.00158 0.00936 0.00000 0.00935 3.10964 D177 0.13515 0.00049 -0.00865 0.00000 -0.00866 0.12649 D178 2.18360 0.00156 0.00100 0.00000 0.00100 2.18460 D179 -1.93996 0.00222 -0.00341 0.00000 -0.00341 -1.94338 D180 -3.00924 -0.00137 -0.01448 0.00000 -0.01448 -3.02373 D181 -0.96079 -0.00031 -0.00483 0.00000 -0.00482 -0.96561 D182 1.19883 0.00036 -0.00924 0.00000 -0.00924 1.18959 D183 3.11673 0.00043 -0.00708 0.00000 -0.00708 3.10964 D184 -0.03725 0.00005 -0.00196 0.00000 -0.00197 -0.03922 D185 -0.03537 0.00085 -0.00322 0.00000 -0.00322 -0.03859 D186 3.09383 0.00046 0.00190 0.00000 0.00189 3.09573 D187 -3.09508 0.00078 0.00087 0.00000 0.00087 -3.09421 D188 0.04928 0.00010 -0.00013 0.00000 -0.00013 0.04915 D189 0.03414 0.00040 0.00599 0.00000 0.00598 0.04012 D190 -3.10469 -0.00028 0.00498 0.00000 0.00498 -3.09970 D191 0.02012 -0.00029 0.00026 0.00000 0.00026 0.02038 D192 -3.05626 0.00303 0.00249 0.00000 0.00250 -3.05376 D193 -3.11867 -0.00099 -0.00076 0.00000 -0.00076 -3.11944 D194 0.08813 0.00233 0.00147 0.00000 0.00147 0.08961 D195 0.65938 0.00406 0.00537 0.00000 0.00538 0.66476 D196 2.75541 0.00630 0.00787 0.00000 0.00788 2.76329 D197 -1.38529 0.00416 0.00313 0.00000 0.00312 -1.38217 D198 -2.54920 0.00034 0.00301 0.00000 0.00301 -2.54619 D199 -0.45317 0.00258 0.00551 0.00000 0.00551 -0.44766 D200 1.68931 0.00044 0.00077 0.00000 0.00076 1.69007 D201 -0.96171 0.00003 0.00022 0.00000 0.00022 -0.96149 D202 -3.05549 0.00010 -0.00055 0.00000 -0.00055 -3.05605 D203 1.13748 0.00026 -0.00222 0.00000 -0.00223 1.13525 D204 1.11300 0.00061 -0.00056 0.00000 -0.00055 1.11245 D205 -0.98078 0.00068 -0.00133 0.00000 -0.00133 -0.98211 D206 -3.07099 0.00084 -0.00300 0.00000 -0.00300 -3.07400 D207 -3.13121 -0.00069 0.00457 0.00000 0.00457 -3.12663 D208 1.05819 -0.00063 0.00380 0.00000 0.00380 1.06199 D209 -1.03202 -0.00046 0.00213 0.00000 0.00212 -1.02990 D210 -1.16440 -0.00027 -0.00362 0.00000 -0.00362 -1.16802 D211 3.02807 -0.00042 -0.00413 0.00000 -0.00413 3.02394 D212 0.92857 -0.00021 -0.00233 0.00000 -0.00233 0.92624 D213 3.03363 0.00055 0.00483 0.00000 0.00484 3.03847 D214 0.94292 0.00040 0.00433 0.00000 0.00432 0.94724 D215 -1.15658 0.00061 0.00612 0.00000 0.00613 -1.15046 D216 1.01167 0.00041 -0.00784 0.00000 -0.00784 1.00383 D217 -1.07905 0.00026 -0.00835 0.00000 -0.00835 -1.08740 D218 3.10464 0.00047 -0.00655 0.00000 -0.00655 3.09809 D219 -0.92230 -0.00059 -0.00051 0.00000 -0.00049 -0.92280 D220 -3.01988 -0.00121 0.00118 0.00000 0.00118 -3.01870 D221 1.19130 -0.00039 -0.00906 0.00000 -0.00909 1.18220 D222 1.18314 0.00108 -0.00192 0.00000 -0.00188 1.18126 D223 -0.91444 0.00046 -0.00023 0.00000 -0.00020 -0.91464 D224 -2.98645 0.00128 -0.01047 0.00000 -0.01048 -2.99693 D225 -3.06793 0.00036 0.00634 0.00000 0.00635 -3.06158 D226 1.11768 -0.00027 0.00803 0.00000 0.00803 1.12571 D227 -0.95433 0.00055 -0.00221 0.00000 -0.00225 -0.95658 D228 -1.16615 0.00057 0.00788 0.00000 0.00788 -1.15827 D229 3.02970 0.00075 0.00453 0.00000 0.00452 3.03422 D230 0.92996 0.00063 0.00756 0.00000 0.00756 0.93752 D231 3.07351 0.00009 0.00273 0.00000 0.00274 3.07624 D232 0.98617 0.00027 -0.00062 0.00000 -0.00063 0.98555 D233 -1.11357 0.00015 0.00241 0.00000 0.00242 -1.11115 D234 1.05386 -0.00042 -0.01333 0.00000 -0.01333 1.04053 D235 -1.03348 -0.00024 -0.01668 0.00000 -0.01669 -1.05016 D236 -3.13322 -0.00036 -0.01365 0.00000 -0.01364 3.13632 D237 -3.03933 -0.00605 0.01563 0.00000 0.01571 -3.02362 D238 0.20522 -0.01067 0.00692 0.00000 0.00696 0.21218 D239 -0.01845 0.00100 -0.00079 0.00000 -0.00079 -0.01923 D240 -3.05708 -0.00362 -0.00950 0.00000 -0.00954 -3.06662 D241 3.05754 0.00288 -0.02056 0.00000 -0.02048 3.03707 D242 -0.14731 -0.00297 -0.01881 0.00000 -0.01873 -0.16604 D243 0.02041 0.00074 -0.00312 0.00000 -0.00314 0.01727 D244 3.09874 -0.00511 -0.00137 0.00000 -0.00140 3.09734 D245 -3.12476 -0.00096 -0.00286 0.00000 -0.00284 -3.12761 D246 0.00952 -0.00176 0.00228 0.00000 0.00231 0.01182 D247 -0.07567 0.00165 0.00312 0.00000 0.00309 -0.07257 D248 3.05862 0.00085 0.00826 0.00000 0.00824 3.06686 D249 -0.28913 0.00339 0.01711 0.00000 0.01713 -0.27200 D250 1.76193 0.00412 0.01580 0.00000 0.01581 1.77774 D251 -2.38252 0.00548 0.01641 0.00000 0.01642 -2.36610 D252 2.95205 -0.00075 0.00903 0.00000 0.00901 2.96106 D253 -1.28008 -0.00002 0.00771 0.00000 0.00770 -1.27238 D254 0.85866 0.00134 0.00833 0.00000 0.00831 0.86697 D255 3.14118 0.00102 -0.00208 0.00000 -0.00209 3.13909 D256 -0.00197 0.00068 0.00003 0.00000 0.00001 -0.00196 D257 -0.00776 0.00022 0.00309 0.00000 0.00309 -0.00467 D258 3.13228 -0.00012 0.00520 0.00000 0.00519 3.13746 D259 3.14122 0.00102 -0.00300 0.00000 -0.00299 3.13823 D260 0.00386 0.00126 -0.00400 0.00000 -0.00401 -0.00015 D261 -0.00193 0.00068 -0.00090 0.00000 -0.00089 -0.00282 D262 -3.13928 0.00092 -0.00190 0.00000 -0.00191 -3.14120 D263 -0.01337 -0.00191 0.00561 0.00000 0.00564 -0.00773 D264 -3.09483 0.00280 0.00361 0.00000 0.00364 -3.09119 D265 3.13247 -0.00168 0.00460 0.00000 0.00461 3.13708 D266 0.05102 0.00303 0.00260 0.00000 0.00261 0.05363 D267 0.34010 0.00609 -0.00977 0.00000 -0.00976 0.33034 D268 2.41838 0.01083 -0.00803 0.00000 -0.00803 2.41035 D269 -1.69312 0.00640 -0.01317 0.00000 -0.01317 -1.70629 D270 -2.86345 0.00054 -0.00813 0.00000 -0.00813 -2.87157 D271 -0.78516 0.00528 -0.00639 0.00000 -0.00640 -0.79156 D272 1.38652 0.00086 -0.01154 0.00000 -0.01154 1.37498 D273 -0.93277 0.00005 0.00060 0.00000 0.00060 -0.93217 D274 -3.02791 0.00002 0.00134 0.00000 0.00135 -3.02656 D275 1.16026 -0.00017 0.00171 0.00000 0.00172 1.16198 D276 1.12638 0.00029 -0.00254 0.00000 -0.00254 1.12384 D277 -0.96876 0.00025 -0.00179 0.00000 -0.00179 -0.97055 D278 -3.06377 0.00007 -0.00143 0.00000 -0.00142 -3.06519 D279 -3.12009 -0.00001 0.00690 0.00000 0.00690 -3.11319 D280 1.06795 -0.00005 0.00765 0.00000 0.00765 1.07560 D281 -1.02706 -0.00023 0.00801 0.00000 0.00801 -1.01905 D282 -1.17756 -0.00151 0.00477 0.00000 0.00478 -1.17278 D283 3.02538 -0.00126 -0.00127 0.00000 -0.00127 3.02410 D284 0.93414 -0.00110 -0.00255 0.00000 -0.00257 0.93157 D285 3.00339 0.00052 0.00766 0.00000 0.00767 3.01106 D286 0.92314 0.00078 0.00162 0.00000 0.00162 0.92476 D287 -1.16810 0.00093 0.00034 0.00000 0.00032 -1.16777 D288 0.96492 0.00031 0.00042 0.00000 0.00044 0.96537 D289 -1.11532 0.00056 -0.00562 0.00000 -0.00561 -1.12093 D290 3.07662 0.00071 -0.00690 0.00000 -0.00691 3.06972 D291 -0.92578 -0.00088 0.00043 0.00000 0.00044 -0.92534 D292 -3.01357 -0.00178 -0.00123 0.00000 -0.00123 -3.01480 D293 1.18742 -0.00115 -0.00706 0.00000 -0.00708 1.18034 D294 1.16205 0.00234 -0.00113 0.00000 -0.00111 1.16094 D295 -0.92573 0.00145 -0.00279 0.00000 -0.00279 -0.92852 D296 -3.00793 0.00208 -0.00862 0.00000 -0.00863 -3.01656 D297 -3.08243 0.00117 0.00421 0.00000 0.00423 -3.07820 D298 1.11297 0.00028 0.00255 0.00000 0.00256 1.11552 D299 -0.96923 0.00091 -0.00328 0.00000 -0.00329 -0.97252 D300 -1.04394 -0.00025 0.00518 0.00000 0.00518 -1.03876 D301 -3.13718 -0.00022 0.00430 0.00000 0.00430 -3.13288 D302 1.04976 -0.00019 0.00519 0.00000 0.00519 1.05495 D303 -3.08634 0.00012 0.00356 0.00000 0.00356 -3.08278 D304 1.10360 0.00015 0.00268 0.00000 0.00268 1.10628 D305 -0.99264 0.00017 0.00357 0.00000 0.00357 -0.98907 D306 1.15961 -0.00024 -0.00368 0.00000 -0.00368 1.15593 D307 -0.93363 -0.00021 -0.00456 0.00000 -0.00456 -0.93820 D308 -3.02988 -0.00018 -0.00367 0.00000 -0.00367 -3.03355 Item Value Threshold Converged? Maximum Force 0.053495 0.000450 NO RMS Force 0.005342 0.000300 NO Maximum Displacement 0.879007 0.001800 NO RMS Displacement 0.181925 0.001200 NO Predicted change in Energy=-3.275340D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 13:33:25 2017, MaxMem= 2147483648 cpu: 117.2 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.45D-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 0.033721 -0.035520 -1.101204 2 33 0 -1.831623 -0.121040 0.826764 3 33 0 1.866156 0.122137 0.859366 4 6 0 -3.533651 -0.938519 0.159351 5 6 0 -3.551987 -2.125948 -0.614877 6 6 0 -4.788328 -2.665349 -1.009284 7 1 0 -4.804699 -3.553199 -1.649787 8 6 0 -5.989416 -2.094562 -0.595134 9 1 0 -6.944172 -2.525234 -0.916173 10 6 0 -5.967799 -0.974629 0.236745 11 1 0 -6.913988 -0.549718 0.584260 12 6 0 -4.757333 -0.383690 0.630462 13 6 0 -2.297302 -2.883707 -1.048372 14 1 0 -1.438118 -2.438744 -0.543641 15 6 0 -2.346154 -4.368474 -0.619767 16 1 0 -2.475462 -4.443718 0.466500 17 1 0 -1.408685 -4.858340 -0.906481 18 1 0 -3.182154 -4.879114 -1.112257 19 6 0 -2.062552 -2.763138 -2.571103 20 1 0 -2.907154 -3.204079 -3.115441 21 1 0 -1.141485 -3.292661 -2.845417 22 1 0 -1.966522 -1.709886 -2.859494 23 6 0 -4.792602 0.783033 1.622414 24 1 0 -3.898422 1.389737 1.465733 25 6 0 -6.008703 1.721867 1.470779 26 1 0 -6.073507 2.104470 0.445019 27 1 0 -5.897789 2.566483 2.161058 28 1 0 -6.939225 1.194028 1.710333 29 6 0 -4.732795 0.217927 3.061527 30 1 0 -5.632014 -0.378491 3.261508 31 1 0 -4.680742 1.042952 3.784002 32 1 0 -3.847744 -0.417871 3.182734 33 6 0 -1.844212 1.791493 0.121889 34 6 0 -2.367433 2.223783 -1.138297 35 6 0 -2.319882 3.594319 -1.458798 36 1 0 -2.746453 3.929737 -2.409583 37 6 0 -1.747945 4.525848 -0.600578 38 1 0 -1.734673 5.588184 -0.866977 39 6 0 -1.187491 4.094493 0.604178 40 1 0 -0.718977 4.827876 1.266517 41 6 0 -1.210813 2.745950 0.978652 42 6 0 -3.018587 1.318374 -2.179622 43 1 0 -2.871641 0.282980 -1.872213 44 6 0 -4.542531 1.570085 -2.257335 45 1 0 -5.003633 1.426544 -1.276845 46 1 0 -4.994869 0.869163 -2.969064 47 1 0 -4.729343 2.597451 -2.595377 48 6 0 -2.395711 1.478850 -3.586186 49 1 0 -2.549503 2.497546 -3.961468 50 1 0 -2.874396 0.772822 -4.275399 51 1 0 -1.319170 1.274266 -3.553196 52 6 0 -0.610819 2.352169 2.329672 53 1 0 -0.390841 1.283460 2.299270 54 6 0 0.713720 3.076108 2.653331 55 1 0 1.444006 2.902056 1.855111 56 1 0 1.113996 2.686760 3.596718 57 1 0 0.555557 4.155712 2.758722 58 6 0 -1.657977 2.583037 3.443564 59 1 0 -1.974891 3.633731 3.445656 60 1 0 -1.222189 2.337868 4.420729 61 1 0 -2.532955 1.945425 3.272799 62 6 0 3.547535 0.964550 0.156988 63 6 0 3.517072 2.162226 -0.602559 64 6 0 4.731046 2.709332 -1.055847 65 1 0 4.711727 3.616261 -1.669323 66 6 0 5.952683 2.125331 -0.733370 67 1 0 6.886416 2.548462 -1.120326 68 6 0 5.982016 1.001152 0.094073 69 1 0 6.947611 0.574467 0.379544 70 6 0 4.798309 0.411577 0.561304 71 6 0 2.243695 2.913827 -0.983763 72 1 0 1.399719 2.451179 -0.470341 73 6 0 2.293459 4.392918 -0.534173 74 1 0 2.495042 4.457005 0.541522 75 1 0 1.329521 4.868910 -0.748589 76 1 0 3.085176 4.925014 -1.074920 77 6 0 1.980271 2.828835 -2.506823 78 1 0 2.759768 3.378743 -3.048809 79 1 0 1.002833 3.270633 -2.737690 80 1 0 1.987948 1.784301 -2.838835 81 6 0 4.878399 -0.749093 1.559770 82 1 0 4.052498 -1.434614 1.353509 83 6 0 6.190841 -1.565944 1.502487 84 1 0 6.397222 -1.907807 0.481665 85 1 0 6.098246 -2.439325 2.158769 86 1 0 7.034088 -0.955638 1.846697 87 6 0 4.694590 -0.193691 2.995979 88 1 0 5.548266 0.446289 3.251801 89 1 0 4.639893 -1.024842 3.711140 90 1 0 3.773052 0.395135 3.064445 91 6 0 1.834068 -1.785324 0.141497 92 6 0 2.267446 -2.210393 -1.161304 93 6 0 2.048499 -3.543690 -1.559821 94 1 0 2.392469 -3.864808 -2.547518 95 6 0 1.410772 -4.454791 -0.728433 96 1 0 1.248373 -5.486482 -1.058730 97 6 0 0.976791 -4.044621 0.533873 98 1 0 0.472071 -4.765903 1.183453 99 6 0 1.167846 -2.734634 0.986418 100 6 0 3.069992 -1.341307 -2.130839 101 1 0 3.008572 -0.306293 -1.798216 102 6 0 4.556453 -1.766366 -2.089984 103 1 0 4.922912 -1.753012 -1.061346 104 1 0 5.155551 -1.072743 -2.692234 105 1 0 4.658585 -2.781201 -2.494682 106 6 0 2.555568 -1.404827 -3.587157 107 1 0 2.721192 -2.402238 -4.011673 108 1 0 3.099341 -0.670235 -4.193071 109 1 0 1.483788 -1.177219 -3.625690 110 6 0 0.715763 -2.408309 2.408692 111 1 0 0.672402 -1.322160 2.510643 112 6 0 -0.684285 -2.963570 2.752794 113 1 0 -1.417053 -2.646309 2.003169 114 1 0 -0.992458 -2.582500 3.733406 115 1 0 -0.668870 -4.059777 2.791018 116 6 0 1.771282 -2.926437 3.411446 117 1 0 1.890813 -4.011602 3.300156 118 1 0 1.450860 -2.704382 4.437538 119 1 0 2.737776 -2.442144 3.226850 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0751555 0.0452547 0.0393862 Leave Link 202 at Wed Mar 8 13:33:25 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9622.1230946623 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= -0.3488492431 Hartrees. Nuclear repulsion after empirical dispersion term = 9621.7742454193 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 13:33:26 2017, MaxMem= 2147483648 cpu: 0.5 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135802 LenP2D= 282282. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 4.03D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.04D-06 EigRej= 9.74D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.6847242852 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= 1518 1530 1533 1537 1549 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 13:43:21 2017, MaxMem= 2147483648 cpu: 3295.1 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 13:43:22 2017, MaxMem= 2147483648 cpu: 4.5 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000102 0.002948 0.004402 Ang= 0.61 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.000859 -0.005580 -0.008561 Ang= -1.18 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.13D-01 Max alpha theta= 5.413 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 8 13:43:43 2017, MaxMem= 2147483648 cpu: 121.5 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.65642278036 DIIS: error= 1.87D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65642278036 IErMin= 1 ErrMin= 1.87D-04 ErrMax= 1.87D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.65D-04 BMatP= 1.65D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.87D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 419.654 Goal= None Shift= 0.000 RMSDP=4.06D-05 MaxDP=5.18D-03 OVMax= 3.03D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.06D-05 CP: 1.00D+00 E= -6346.65654749434 Delta-E= -0.000124713977 Rises=F Damp=F DIIS: error= 4.15D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.65654749434 IErMin= 2 ErrMin= 4.15D-05 ErrMax= 4.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.16D-06 BMatP= 1.65D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.756D-01 0.924D+00 Coeff: 0.756D-01 0.924D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=7.66D-06 MaxDP=1.03D-03 DE=-1.25D-04 OVMax= 2.17D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.63D-06 CP: 1.00D+00 9.94D-01 E= -6346.65651604114 Delta-E= 0.000031453195 Rises=F Damp=F DIIS: error= 9.30D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.65654749434 IErMin= 2 ErrMin= 4.15D-05 ErrMax= 9.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.56D-05 BMatP= 9.16D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.712D-02 0.665D+00 0.328D+00 Coeff: 0.712D-02 0.665D+00 0.328D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.96D-06 MaxDP=6.58D-04 DE= 3.15D-05 OVMax= 1.62D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -6346.65652452558 Delta-E= -0.000008484441 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65652452558 IErMin= 1 ErrMin= 3.58D-05 ErrMax= 3.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.96D-06 MaxDP=6.58D-04 DE=-8.48D-06 OVMax= 1.76D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.43D-05 CP: 1.00D+00 E= -6346.65651977274 Delta-E= 0.000004752843 Rises=F Damp=F DIIS: error= 6.77D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.65652452558 IErMin= 1 ErrMin= 3.58D-05 ErrMax= 6.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-05 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.555D+00 0.445D+00 Coeff: 0.555D+00 0.445D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.93D-06 MaxDP=6.57D-04 DE= 4.75D-06 OVMax= 1.79D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.86D-06 CP: 1.00D+00 9.67D-01 E= -6346.65652554502 Delta-E= -0.000005772281 Rises=F Damp=F DIIS: error= 5.78D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.65652554502 IErMin= 1 ErrMin= 3.58D-05 ErrMax= 5.78D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.03D-06 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.361D-01 0.431D+00 0.532D+00 Coeff: 0.361D-01 0.431D+00 0.532D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.38D-06 MaxDP=3.15D-04 DE=-5.77D-06 OVMax= 9.06D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 9.89D-01 5.86D-01 E= -6346.65653603405 Delta-E= -0.000010489028 Rises=F Damp=F DIIS: error= 1.25D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.65653603405 IErMin= 4 ErrMin= 1.25D-05 ErrMax= 1.25D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.76D-07 BMatP= 9.03D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.458D-02 0.259D+00 0.357D+00 0.389D+00 Coeff: -0.458D-02 0.259D+00 0.357D+00 0.389D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.39D-07 MaxDP=4.73D-05 DE=-1.05D-05 OVMax= 2.54D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.44D-07 CP: 1.00D+00 9.90D-01 6.25D-01 7.92D-01 E= -6346.65653658463 Delta-E= -0.000000550579 Rises=F Damp=F DIIS: error= 5.52D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.65653658463 IErMin= 5 ErrMin= 5.52D-06 ErrMax= 5.52D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.75D-08 BMatP= 5.76D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.568D-02 0.160D+00 0.226D+00 0.290D+00 0.329D+00 Coeff: -0.568D-02 0.160D+00 0.226D+00 0.290D+00 0.329D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.81D-07 MaxDP=6.35D-05 DE=-5.51D-07 OVMax= 8.73D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 9.92D-01 6.13D-01 7.18D-01 5.21D-01 E= -6346.65653667106 Delta-E= -0.000000086438 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.65653667106 IErMin= 6 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-09 BMatP= 7.75D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.259D-02 0.563D-01 0.811D-01 0.114D+00 0.204D+00 0.547D+00 Coeff: -0.259D-02 0.563D-01 0.811D-01 0.114D+00 0.204D+00 0.547D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.48D-08 MaxDP=1.54D-05 DE=-8.64D-08 OVMax= 1.83D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.97D-08 CP: 1.00D+00 9.92D-01 6.13D-01 6.93D-01 5.21D-01 CP: 8.14D-01 E= -6346.65653667379 Delta-E= -0.000000002727 Rises=F Damp=F DIIS: error= 3.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.65653667379 IErMin= 7 ErrMin= 3.98D-07 ErrMax= 3.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-10 BMatP= 3.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.942D-03 0.172D-01 0.247D-01 0.371D-01 0.863D-01 0.338D+00 Coeff-Com: 0.498D+00 Coeff: -0.942D-03 0.172D-01 0.247D-01 0.371D-01 0.863D-01 0.338D+00 Coeff: 0.498D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=2.21D-06 DE=-2.73D-09 OVMax= 9.81D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.82D-08 CP: 1.00D+00 9.92D-01 6.12D-01 6.94D-01 5.22D-01 CP: 8.48D-01 7.55D-01 E= -6346.65653667483 Delta-E= -0.000000001040 Rises=F Damp=F DIIS: error= 2.46D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.65653667483 IErMin= 8 ErrMin= 2.46D-07 ErrMax= 2.46D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.72D-10 BMatP= 6.11D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.423D-03 0.661D-02 0.944D-02 0.150D-01 0.417D-01 0.189D+00 Coeff-Com: 0.368D+00 0.371D+00 Coeff: -0.423D-03 0.661D-02 0.944D-02 0.150D-01 0.417D-01 0.189D+00 Coeff: 0.368D+00 0.371D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.07D-08 MaxDP=1.13D-06 DE=-1.04D-09 OVMax= 3.96D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.50D-09 CP: 1.00D+00 9.92D-01 6.12D-01 6.96D-01 5.25D-01 CP: 8.42D-01 7.82D-01 6.20D-01 E= -6346.65653667525 Delta-E= -0.000000000420 Rises=F Damp=F DIIS: error= 9.12D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.65653667525 IErMin= 9 ErrMin= 9.12D-08 ErrMax= 9.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-11 BMatP= 1.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.143D-02 0.202D-02 0.365D-02 0.140D-01 0.716D-01 Coeff-Com: 0.169D+00 0.265D+00 0.473D+00 Coeff: -0.126D-03 0.143D-02 0.202D-02 0.365D-02 0.140D-01 0.716D-01 Coeff: 0.169D+00 0.265D+00 0.473D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.21D-09 MaxDP=5.57D-07 DE=-4.20D-10 OVMax= 1.38D-06 SCF Done: E(RB97D) = -6346.65653668 A.U. after 12 cycles NFock= 12 Conv=0.42D-08 -V/T= 2.0027 KE= 6.329751592758D+03 PE=-3.428590687825D+04 EE= 1.198772450340D+04 Leave Link 502 at Wed Mar 8 13:54:03 2017, MaxMem= 2147483648 cpu: 3454.6 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135802 LenP2D= 282282. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 13:54:11 2017, MaxMem= 2147483648 cpu: 45.8 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 13:54:11 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 13:55:54 2017, MaxMem= 2147483648 cpu: 576.0 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 6.26651798D-02-8.18203892D-02-4.43037202D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000176922 -0.001399826 -0.007261654 2 33 -0.000139938 -0.001194432 0.003034916 3 33 0.000478308 0.003665347 0.001524699 4 6 -0.001220790 -0.000457077 -0.000590152 5 6 0.000559316 -0.001100315 -0.000328592 6 6 -0.000648723 -0.001656417 -0.000109151 7 1 -0.001718348 0.003360342 0.001698190 8 6 -0.001318479 -0.002758412 -0.001605084 9 1 0.001946793 0.003465421 0.000480785 10 6 -0.001998195 0.000404174 0.000980912 11 1 0.004221633 -0.000168611 -0.001198508 12 6 -0.001667169 -0.001043196 -0.001620623 13 6 -0.001220505 -0.001377852 -0.001476518 14 1 0.002421634 0.000872042 0.000941794 15 6 -0.002814917 0.003687663 -0.002766391 16 1 0.000698330 -0.001098093 0.000520389 17 1 0.000343117 -0.000597023 0.000654643 18 1 0.001075417 -0.001140461 0.000975976 19 6 -0.000551574 0.001286611 0.005061366 20 1 0.000038070 -0.000310499 -0.001309024 21 1 0.000447960 -0.000069485 -0.001285614 22 1 -0.000164355 -0.000314171 -0.001551752 23 6 -0.001131058 -0.003190909 0.001119089 24 1 -0.000869197 0.001567215 -0.000677648 25 6 0.006205031 -0.000514626 -0.000960664 26 1 -0.001872910 0.000282569 0.000342524 27 1 -0.001072433 0.000033807 0.000142554 28 1 -0.002259387 0.000990079 0.000447783 29 6 0.000098157 0.000543928 -0.003987700 30 1 0.000077220 -0.000221718 0.001036388 31 1 -0.000194802 0.000029225 0.001435117 32 1 0.000062328 0.000074831 0.001094424 33 6 -0.000140643 -0.000360188 -0.002019646 34 6 -0.002384944 0.002711924 -0.001043913 35 6 -0.001191049 0.000501688 -0.001672297 36 1 0.001759329 0.001127618 0.003812560 37 6 -0.001624526 0.001338596 -0.000505341 38 1 0.002414028 -0.002502108 0.002002087 39 6 -0.000168646 0.002895841 0.000489887 40 1 -0.000111203 -0.004100854 -0.001194920 41 6 0.000838261 -0.000010434 -0.001234665 42 6 -0.000398587 -0.001665938 0.000882475 43 1 0.001075869 -0.001824731 0.001430932 44 6 0.004280020 0.002531526 0.001338424 45 1 -0.000657248 -0.001020239 -0.000103578 46 1 -0.001044654 -0.000706157 0.000041992 47 1 -0.001183414 -0.000454228 -0.000227052 48 6 -0.000882880 0.001561834 0.005097118 49 1 0.000578320 -0.000893775 -0.001807910 50 1 0.000258829 -0.000297883 -0.001108442 51 1 0.000764211 -0.000032309 -0.001383466 52 6 -0.003438535 0.003979662 -0.000906728 53 1 0.001455755 0.000611162 0.001255478 54 6 -0.002466184 -0.005972042 -0.001418326 55 1 0.000181305 0.001870628 0.000449353 56 1 0.000709890 0.000828565 -0.000053665 57 1 0.001008528 0.002048782 0.000854101 58 6 0.003372783 -0.000943854 -0.003061655 59 1 -0.000843019 0.000414096 0.000905289 60 1 -0.000733613 -0.000169059 0.001164131 61 1 -0.001010800 0.000548586 0.000593491 62 6 0.000872716 -0.000408652 -0.000515593 63 6 0.001845477 0.000986437 -0.001163103 64 6 0.000327446 0.001655702 -0.001111227 65 1 0.001857843 -0.002205835 0.003167340 66 6 0.001523935 0.001638807 -0.002521877 67 1 -0.002445532 -0.001945959 0.002858227 68 6 0.002230209 -0.000051020 0.000969744 69 1 -0.003956608 -0.001094208 -0.001468508 70 6 0.000419839 -0.000050229 -0.000969694 71 6 0.001555158 0.000656080 -0.002906856 72 1 -0.002203034 -0.000451573 0.001263624 73 6 0.002616940 -0.004732276 0.001309430 74 1 -0.000851891 0.001077039 -0.000403552 75 1 -0.000540408 0.000897428 -0.000179088 76 1 -0.001150549 0.001415463 -0.000032345 77 6 -0.000342736 0.001429694 0.005653455 78 1 0.000353214 -0.000653705 -0.001176592 79 1 -0.000418727 -0.000520636 -0.001048697 80 1 -0.000174545 -0.000776326 -0.001230183 81 6 0.002393539 0.005156903 -0.000736896 82 1 0.000797046 -0.002285728 0.000244688 83 6 -0.006924119 -0.002059953 -0.001812962 84 1 0.001665080 0.000134926 0.000141634 85 1 0.000902346 0.000485453 0.000395792 86 1 0.002020709 0.000037270 0.000853921 87 6 0.000183516 -0.003602846 -0.003259751 88 1 -0.000191517 0.000831447 0.000573972 89 1 -0.000031497 0.000913958 0.001194978 90 1 -0.000334231 0.000774158 0.001411078 91 6 0.001190192 -0.003161340 -0.000128201 92 6 0.002938737 -0.000226668 -0.000264668 93 6 0.000610918 -0.001226286 -0.000778858 94 1 -0.001739868 0.001674470 0.003776547 95 6 0.000785479 -0.002455448 0.000398861 96 1 -0.001812987 0.003618807 -0.000162325 97 6 0.000666406 -0.001906324 0.002169898 98 1 0.000622085 0.002743863 -0.003714563 99 6 -0.000276398 -0.001197500 -0.001766445 100 6 0.000770675 -0.002012182 0.000848290 101 1 -0.001106201 0.002296218 -0.000106890 102 6 -0.005164073 0.000227298 0.000773516 103 1 0.001479160 0.001021151 -0.000004429 104 1 0.001239633 0.000340144 -0.000121997 105 1 0.001304052 0.000178560 0.000096622 106 6 -0.000839871 0.002224699 0.004992078 107 1 -0.000358341 -0.000274708 -0.002237731 108 1 0.000371646 -0.000539023 -0.001107644 109 1 -0.000706838 -0.000581297 -0.001216191 110 6 0.000315137 -0.002758812 0.001069762 111 1 -0.001600181 0.000475946 0.000712056 112 6 0.003638917 0.002755842 -0.003485787 113 1 -0.000201633 -0.001440187 0.001679988 114 1 -0.000624117 -0.000737272 0.000653759 115 1 -0.001232356 -0.000801150 0.001600804 116 6 -0.002673161 0.000177222 -0.003065402 117 1 0.000794311 0.000081594 0.000907609 118 1 0.000770834 0.000491660 0.000878793 119 1 0.000787425 0.000092060 0.000763399 ------------------------------------------------------------------- Cartesian Forces: Max 0.007261654 RMS 0.001829949 Leave Link 716 at Wed Mar 8 13:55:54 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.014244337 RMS 0.001889708 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 = .18897D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 8 ITU= 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00227 0.00230 0.00230 0.00234 Eigenvalues --- 0.00276 0.00278 0.00281 0.00294 0.00312 Eigenvalues --- 0.00317 0.00319 0.00383 0.00387 0.00388 Eigenvalues --- 0.00401 0.00404 0.00405 0.00406 0.00407 Eigenvalues --- 0.00429 0.00443 0.00453 0.00457 0.00496 Eigenvalues --- 0.00525 0.00541 0.00549 0.00564 0.01001 Eigenvalues --- 0.01292 0.01321 0.01365 0.01377 0.01394 Eigenvalues --- 0.01405 0.01427 0.01444 0.01456 0.01480 Eigenvalues --- 0.01488 0.01773 0.01885 0.01980 0.01991 Eigenvalues --- 0.02122 0.02136 0.02155 0.02181 0.02277 Eigenvalues --- 0.02279 0.02287 0.02301 0.02335 0.02347 Eigenvalues --- 0.02355 0.02357 0.02378 0.02393 0.02401 Eigenvalues --- 0.02402 0.02428 0.02452 0.02476 0.02479 Eigenvalues --- 0.03754 0.03762 0.03777 0.03835 0.03854 Eigenvalues --- 0.03893 0.03910 0.03940 0.04810 0.04861 Eigenvalues --- 0.04880 0.04895 0.04916 0.04930 0.04941 Eigenvalues --- 0.04991 0.05307 0.05507 0.05542 0.05564 Eigenvalues --- 0.05581 0.05586 0.05608 0.05619 0.05620 Eigenvalues --- 0.05621 0.05637 0.05644 0.05646 0.05649 Eigenvalues --- 0.05654 0.05658 0.05677 0.05700 0.05704 Eigenvalues --- 0.05712 0.05714 0.05715 0.05719 0.05723 Eigenvalues --- 0.05726 0.05740 0.05744 0.05746 0.05755 Eigenvalues --- 0.05760 0.05775 0.05783 0.05785 0.05793 Eigenvalues --- 0.05794 0.05796 0.05815 0.05816 0.05834 Eigenvalues --- 0.05842 0.07219 0.07521 0.07775 0.09337 Eigenvalues --- 0.10583 0.10985 0.11922 0.13507 0.13833 Eigenvalues --- 0.14311 0.14366 0.15085 0.15994 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16003 Eigenvalues --- 0.16018 0.16182 0.16361 0.16586 0.16619 Eigenvalues --- 0.16658 0.16775 0.16848 0.16855 0.17486 Eigenvalues --- 0.18216 0.18237 0.18316 0.18353 0.18368 Eigenvalues --- 0.18386 0.18450 0.18476 0.20309 0.22000 Eigenvalues --- 0.22077 0.22079 0.22086 0.22858 0.23397 Eigenvalues --- 0.23407 0.23424 0.23482 0.24651 0.24724 Eigenvalues --- 0.24799 0.24802 0.24813 0.24840 0.24859 Eigenvalues --- 0.24888 0.24936 0.24952 0.24956 0.24974 Eigenvalues --- 0.24987 0.24991 0.24998 0.28706 0.28780 Eigenvalues --- 0.28788 0.28825 0.29010 0.29058 0.29064 Eigenvalues --- 0.29482 0.29549 0.29552 0.29577 0.29655 Eigenvalues --- 0.29674 0.29680 0.29704 0.29830 0.29930 Eigenvalues --- 0.30022 0.30044 0.30336 0.30568 0.30663 Eigenvalues --- 0.30704 0.30811 0.37353 0.39013 0.39294 Eigenvalues --- 0.40043 0.40632 0.40943 0.41062 0.41761 Eigenvalues --- 0.42243 0.43063 0.43865 0.44269 0.45029 Eigenvalues --- 0.45072 0.46115 0.46662 0.47053 0.47441 Eigenvalues --- 0.47618 0.47632 0.47698 0.47703 0.47720 Eigenvalues --- 0.47726 0.47819 0.47836 0.48151 0.48287 Eigenvalues --- 0.48641 0.48819 0.49970 0.50371 0.50463 Eigenvalues --- 0.50669 0.51107 0.51127 0.51177 0.51220 Eigenvalues --- 0.51242 0.51262 0.51271 0.51282 0.51284 Eigenvalues --- 0.51288 0.51289 0.51293 0.51303 0.51316 Eigenvalues --- 0.51322 0.51329 0.51331 0.51333 0.51335 Eigenvalues --- 0.51347 0.51357 0.51364 0.51374 0.51379 Eigenvalues --- 0.51385 0.51388 0.51395 0.51405 0.51414 Eigenvalues --- 0.51419 0.51425 0.51428 0.51430 0.51443 Eigenvalues --- 0.51453 0.51459 0.51462 0.51467 0.51475 Eigenvalues --- 0.51481 0.51483 0.51506 0.51512 0.51518 Eigenvalues --- 0.51529 0.51584 0.52417 0.53236 0.57488 Eigenvalues --- 0.57533 0.57583 0.57605 0.57624 0.57650 Eigenvalues --- 0.57715 0.57770 0.57797 0.57808 0.57889 Eigenvalues --- 0.96125 RFO step: Lambda=-1.40061351D-02 EMin= 2.13368783D-03 Quartic linear search produced a step of -0.02980. Maximum step size ( 0.126) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.19220987 RMS(Int)= 0.00230024 Iteration 2 RMS(Cart)= 0.01226347 RMS(Int)= 0.00003368 Iteration 3 RMS(Cart)= 0.00003891 RMS(Int)= 0.00003238 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003238 ITry= 1 IFail=0 DXMaxC= 8.43D-01 DCOld= 1.00D+10 DXMaxT= 1.26D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.07204 0.00349 -0.00055 0.03717 0.03662 5.10866 R2 5.07999 0.00368 -0.00048 0.03598 0.03550 5.11549 R3 3.78446 0.00087 -0.00023 0.01228 0.01205 3.79652 R4 3.85189 -0.00056 -0.00042 0.01612 0.01570 3.86759 R5 3.79361 -0.00053 -0.00026 0.00975 0.00948 3.80310 R6 3.85188 0.00062 -0.00046 0.01921 0.01875 3.87062 R7 2.67898 -0.00078 -0.00006 0.00199 0.00193 2.68092 R8 2.69057 0.00102 -0.00007 0.00421 0.00414 2.69471 R9 2.65575 -0.00089 0.00005 -0.00296 -0.00291 2.65284 R10 2.88847 0.00029 -0.00003 0.00196 0.00193 2.89040 R11 2.06905 -0.00410 0.00012 -0.00875 -0.00863 2.06042 R12 2.63204 -0.00208 0.00010 -0.00654 -0.00645 2.62559 R13 2.07018 -0.00399 0.00012 -0.00849 -0.00837 2.06181 R14 2.63665 -0.00148 0.00010 -0.00572 -0.00563 2.63102 R15 2.06715 -0.00437 0.00014 -0.00967 -0.00953 2.05761 R16 2.65199 -0.00163 0.00004 -0.00303 -0.00300 2.64899 R17 2.89471 0.00011 -0.00006 0.00296 0.00290 2.89761 R18 2.06226 0.00195 -0.00004 0.00315 0.00311 2.06538 R19 2.92183 -0.00125 0.00005 -0.00387 -0.00382 2.91800 R20 2.92044 -0.00104 0.00001 -0.00196 -0.00194 2.91850 R21 2.07212 0.00018 0.00001 -0.00022 -0.00021 2.07191 R22 2.07097 0.00018 0.00000 -0.00004 -0.00003 2.07094 R23 2.07198 0.00049 0.00000 0.00026 0.00026 2.07224 R24 2.07361 0.00057 0.00000 0.00051 0.00051 2.07412 R25 2.07354 0.00069 -0.00001 0.00066 0.00065 2.07420 R26 2.07158 0.00072 0.00000 0.00039 0.00039 2.07198 R27 2.06335 0.00122 -0.00003 0.00208 0.00205 2.06540 R28 2.91735 -0.00096 0.00001 -0.00186 -0.00184 2.91551 R29 2.92387 -0.00040 -0.00001 -0.00011 -0.00012 2.92375 R30 2.07248 -0.00002 0.00001 -0.00046 -0.00045 2.07203 R31 2.07196 0.00048 0.00000 0.00012 0.00012 2.07208 R32 2.07170 0.00051 0.00000 0.00006 0.00007 2.07177 R33 2.07380 0.00061 0.00000 0.00053 0.00053 2.07433 R34 2.07470 0.00064 -0.00001 0.00071 0.00070 2.07540 R35 2.07203 0.00026 0.00001 -0.00028 -0.00028 2.07175 R36 2.70482 -0.00537 -0.00017 0.00277 0.00260 2.70742 R37 2.70318 0.00211 -0.00004 0.00368 0.00365 2.70683 R38 2.66133 -0.00176 0.00005 -0.00395 -0.00391 2.65743 R39 2.88338 0.00096 -0.00005 0.00384 0.00378 2.88716 R40 2.06876 -0.00434 0.00013 -0.00905 -0.00892 2.05984 R41 2.62624 -0.00150 0.00010 -0.00602 -0.00592 2.62032 R42 2.06984 -0.00398 0.00012 -0.00851 -0.00839 2.06144 R43 2.63995 -0.00134 0.00012 -0.00677 -0.00665 2.63330 R44 2.06668 -0.00426 0.00014 -0.00950 -0.00937 2.05731 R45 2.64517 -0.00082 0.00005 -0.00279 -0.00275 2.64243 R46 2.89092 0.00004 -0.00005 0.00238 0.00233 2.89325 R47 2.05983 0.00249 0.00000 0.00188 0.00189 2.06172 R48 2.92255 -0.00139 0.00005 -0.00408 -0.00402 2.91852 R49 2.92276 -0.00050 0.00000 -0.00059 -0.00059 2.92217 R50 2.06541 0.00015 0.00006 -0.00255 -0.00249 2.06292 R51 2.07221 0.00060 0.00000 0.00033 0.00033 2.07254 R52 2.07410 0.00063 -0.00001 0.00085 0.00084 2.07494 R53 2.07201 0.00025 0.00000 -0.00006 -0.00005 2.07196 R54 2.07236 0.00066 0.00000 0.00054 0.00053 2.07289 R55 2.07172 0.00075 -0.00001 0.00083 0.00082 2.07254 R56 2.06271 0.00094 -0.00003 0.00229 0.00226 2.06497 R57 2.91731 -0.00134 0.00003 -0.00281 -0.00278 2.91454 R58 2.92181 -0.00083 0.00002 -0.00190 -0.00188 2.91993 R59 2.07075 -0.00022 0.00002 -0.00101 -0.00099 2.06976 R60 2.07164 0.00043 0.00000 0.00011 0.00011 2.07174 R61 2.07153 0.00064 0.00001 0.00007 0.00008 2.07161 R62 2.07388 0.00065 -0.00001 0.00063 0.00063 2.07451 R63 2.07429 0.00065 0.00000 0.00060 0.00060 2.07489 R64 2.07121 -0.00008 0.00001 -0.00072 -0.00071 2.07050 R65 2.68066 -0.00239 -0.00006 0.00078 0.00072 2.68139 R66 2.69489 -0.00062 -0.00007 0.00211 0.00204 2.69693 R67 2.65809 -0.00115 0.00006 -0.00359 -0.00354 2.65455 R68 2.88560 0.00099 -0.00004 0.00330 0.00325 2.88885 R69 2.06944 -0.00427 0.00012 -0.00894 -0.00882 2.06062 R70 2.63035 -0.00190 0.00010 -0.00630 -0.00621 2.62414 R71 2.07064 -0.00414 0.00012 -0.00872 -0.00860 2.06203 R72 2.63838 -0.00108 0.00009 -0.00528 -0.00519 2.63320 R73 2.06658 -0.00434 0.00014 -0.00985 -0.00971 2.05687 R74 2.65038 -0.00141 0.00003 -0.00243 -0.00240 2.64798 R75 2.89721 -0.00078 -0.00010 0.00335 0.00325 2.90045 R76 2.06139 0.00211 -0.00004 0.00345 0.00341 2.06480 R77 2.92286 -0.00121 0.00004 -0.00355 -0.00351 2.91935 R78 2.92531 -0.00168 0.00004 -0.00373 -0.00369 2.92162 R79 2.07170 0.00010 0.00001 -0.00053 -0.00052 2.07118 R80 2.07157 0.00038 0.00001 -0.00008 -0.00008 2.07149 R81 2.07212 0.00044 0.00000 0.00019 0.00019 2.07231 R82 2.07333 0.00057 0.00000 0.00047 0.00047 2.07380 R83 2.07343 0.00074 -0.00001 0.00082 0.00081 2.07424 R84 2.07125 0.00054 0.00000 0.00038 0.00038 2.07163 R85 2.06542 0.00198 -0.00004 0.00381 0.00377 2.06919 R86 2.92330 -0.00239 0.00002 -0.00449 -0.00447 2.91883 R87 2.93057 -0.00049 0.00002 -0.00129 -0.00127 2.92930 R88 2.07142 0.00047 0.00002 -0.00048 -0.00046 2.07096 R89 2.07188 0.00039 0.00000 0.00007 0.00007 2.07195 R90 2.07183 0.00070 0.00000 0.00031 0.00031 2.07215 R91 2.07335 0.00069 0.00000 0.00065 0.00064 2.07400 R92 2.07462 0.00065 -0.00001 0.00065 0.00064 2.07527 R93 2.07064 0.00033 0.00000 0.00003 0.00003 2.07067 R94 2.71608 -0.00506 -0.00018 0.00281 0.00267 2.71875 R95 2.71156 0.00080 0.00001 -0.00028 -0.00024 2.71133 R96 2.66206 -0.00173 0.00004 -0.00338 -0.00335 2.65871 R97 2.89035 -0.00068 -0.00003 0.00081 0.00078 2.89113 R98 2.06748 -0.00446 0.00013 -0.00937 -0.00924 2.05824 R99 2.62394 -0.00141 0.00009 -0.00515 -0.00509 2.61884 R100 2.06997 -0.00405 0.00012 -0.00859 -0.00847 2.06150 R101 2.63886 -0.00151 0.00012 -0.00640 -0.00631 2.63254 R102 2.06745 -0.00465 0.00014 -0.00981 -0.00967 2.05778 R103 2.64384 -0.00075 0.00005 -0.00264 -0.00259 2.64125 R104 2.88685 0.00095 -0.00006 0.00409 0.00402 2.89087 R105 2.05769 0.00251 -0.00001 0.00237 0.00236 2.06005 R106 2.92261 -0.00055 0.00009 -0.00427 -0.00418 2.91843 R107 2.92116 -0.00050 -0.00001 -0.00008 -0.00009 2.92107 R108 2.06367 0.00082 0.00008 -0.00235 -0.00227 2.06140 R109 2.07245 0.00049 0.00000 0.00017 0.00017 2.07262 R110 2.07363 0.00064 -0.00001 0.00074 0.00073 2.07436 R111 2.07222 0.00019 0.00000 -0.00014 -0.00014 2.07209 R112 2.07220 0.00059 0.00000 0.00048 0.00048 2.07268 R113 2.07182 0.00084 0.00000 0.00052 0.00052 2.07234 R114 2.06317 0.00115 -0.00004 0.00302 0.00297 2.06615 R115 2.91952 -0.00056 -0.00001 -0.00035 -0.00036 2.91917 R116 2.92028 -0.00028 -0.00001 0.00034 0.00033 2.92061 R117 2.06969 -0.00044 0.00001 -0.00073 -0.00073 2.06897 R118 2.07163 0.00050 0.00000 0.00030 0.00030 2.07193 R119 2.07300 0.00048 0.00001 -0.00005 -0.00004 2.07295 R120 2.07376 0.00062 0.00000 0.00056 0.00055 2.07431 R121 2.07426 0.00059 0.00000 0.00051 0.00051 2.07477 R122 2.07244 0.00016 0.00000 -0.00014 -0.00013 2.07231 A1 1.52250 -0.00146 0.00013 -0.01015 -0.01001 1.51249 A2 1.94365 -0.00411 -0.00024 0.00137 0.00110 1.94475 A3 1.29324 0.00070 0.00014 -0.00996 -0.00982 1.28342 A4 1.83642 -0.00919 -0.00044 -0.00475 -0.00519 1.83123 A5 1.91809 -0.00703 -0.00052 0.00784 0.00739 1.92548 A6 1.24246 0.00554 0.00011 0.00748 0.00765 1.25011 A7 1.85736 -0.01032 -0.00027 -0.01286 -0.01314 1.84421 A8 2.13519 -0.00244 0.00000 -0.00362 -0.00366 2.13154 A9 2.05003 0.00262 -0.00006 0.00701 0.00693 2.05696 A10 2.08977 -0.00007 0.00005 -0.00174 -0.00171 2.08806 A11 2.07845 -0.00064 0.00003 -0.00217 -0.00214 2.07632 A12 2.16459 -0.00047 -0.00009 0.00351 0.00341 2.16800 A13 2.04009 0.00111 0.00006 -0.00132 -0.00126 2.03883 A14 2.08124 -0.00050 0.00004 -0.00240 -0.00237 2.07887 A15 2.11518 0.00085 -0.00007 0.00446 0.00439 2.11957 A16 2.08675 -0.00035 0.00003 -0.00207 -0.00204 2.08471 A17 2.09823 0.00020 -0.00003 0.00166 0.00163 2.09986 A18 2.08618 -0.00012 0.00003 -0.00183 -0.00180 2.08437 A19 2.09877 -0.00008 -0.00001 0.00015 0.00014 2.09891 A20 2.08037 -0.00066 0.00009 -0.00564 -0.00554 2.07482 A21 2.11604 0.00055 -0.00006 0.00338 0.00332 2.11936 A22 2.08677 0.00012 -0.00004 0.00225 0.00221 2.08899 A23 2.07647 -0.00054 0.00002 -0.00178 -0.00176 2.07471 A24 2.13042 0.00063 -0.00003 0.00217 0.00214 2.13256 A25 2.07435 -0.00010 0.00001 -0.00033 -0.00033 2.07402 A26 1.88910 0.00068 -0.00009 0.00684 0.00675 1.89585 A27 1.95143 0.00014 -0.00003 0.00176 0.00173 1.95317 A28 1.94491 -0.00046 0.00002 -0.00149 -0.00148 1.94344 A29 1.86315 -0.00080 0.00014 -0.00945 -0.00930 1.85385 A30 1.88001 0.00000 -0.00004 0.00110 0.00106 1.88107 A31 1.93141 0.00041 -0.00001 0.00104 0.00103 1.93244 A32 1.92222 0.00144 -0.00012 0.00862 0.00846 1.93068 A33 1.90677 0.00060 -0.00004 0.00286 0.00281 1.90958 A34 1.92496 0.00213 -0.00017 0.01267 0.01245 1.93741 A35 1.90644 -0.00119 0.00010 -0.00755 -0.00746 1.89898 A36 1.89980 -0.00164 0.00012 -0.00874 -0.00869 1.89110 A37 1.90344 -0.00141 0.00011 -0.00823 -0.00814 1.89530 A38 1.91826 0.00118 -0.00008 0.00634 0.00623 1.92449 A39 1.91366 0.00118 -0.00009 0.00681 0.00670 1.92035 A40 1.92567 0.00146 -0.00015 0.00989 0.00970 1.93538 A41 1.90516 -0.00114 0.00009 -0.00633 -0.00627 1.89889 A42 1.89970 -0.00148 0.00013 -0.00935 -0.00925 1.89045 A43 1.90113 -0.00127 0.00011 -0.00776 -0.00769 1.89344 A44 1.88750 0.00008 -0.00001 0.00096 0.00098 1.88848 A45 2.00173 0.00147 -0.00014 0.00984 0.00970 2.01144 A46 1.89994 -0.00057 -0.00001 0.00039 0.00037 1.90031 A47 1.86826 -0.00105 0.00017 -0.01144 -0.01128 1.85699 A48 1.88048 0.00044 -0.00003 0.00131 0.00126 1.88174 A49 1.92188 -0.00040 0.00003 -0.00158 -0.00158 1.92030 A50 1.92898 0.00233 -0.00019 0.01396 0.01367 1.94265 A51 1.90386 0.00019 0.00000 -0.00036 -0.00035 1.90351 A52 1.93302 0.00248 -0.00022 0.01577 0.01546 1.94848 A53 1.90295 -0.00140 0.00012 -0.00850 -0.00838 1.89456 A54 1.89884 -0.00178 0.00010 -0.00713 -0.00721 1.89163 A55 1.89567 -0.00196 0.00020 -0.01460 -0.01438 1.88129 A56 1.91380 0.00069 -0.00005 0.00356 0.00350 1.91730 A57 1.91712 0.00140 -0.00011 0.00796 0.00783 1.92495 A58 1.92389 0.00114 -0.00012 0.00802 0.00788 1.93177 A59 1.90428 -0.00118 0.00010 -0.00738 -0.00729 1.89699 A60 1.90299 -0.00100 0.00009 -0.00625 -0.00617 1.89682 A61 1.90153 -0.00110 0.00009 -0.00624 -0.00619 1.89534 A62 2.20198 -0.01424 -0.00042 -0.00367 -0.00411 2.19787 A63 2.00006 0.01351 0.00031 0.00780 0.00808 2.00814 A64 2.08021 0.00076 0.00011 -0.00365 -0.00355 2.07667 A65 2.07367 0.00157 0.00004 0.00031 0.00035 2.07402 A66 2.18664 -0.00994 -0.00027 -0.00290 -0.00318 2.18347 A67 2.02258 0.00837 0.00023 0.00252 0.00275 2.02533 A68 2.07449 0.00061 0.00005 -0.00100 -0.00095 2.07354 A69 2.12429 -0.00115 -0.00009 0.00162 0.00154 2.12583 A70 2.08440 0.00054 0.00004 -0.00063 -0.00059 2.08381 A71 2.10006 -0.00007 -0.00002 0.00061 0.00060 2.10066 A72 2.08368 0.00043 0.00001 0.00060 0.00061 2.08429 A73 2.09944 -0.00036 0.00001 -0.00122 -0.00121 2.09823 A74 2.07956 -0.00048 0.00006 -0.00395 -0.00389 2.07567 A75 2.11940 0.00079 0.00000 0.00192 0.00192 2.12132 A76 2.08422 -0.00031 -0.00006 0.00203 0.00197 2.08619 A77 2.08285 -0.00238 -0.00007 -0.00058 -0.00064 2.08220 A78 2.13041 0.00544 0.00010 0.00338 0.00348 2.13388 A79 2.06884 -0.00307 -0.00003 -0.00308 -0.00312 2.06573 A80 1.88984 0.00015 -0.00008 0.00223 0.00215 1.89199 A81 1.93717 -0.00035 0.00000 -0.00014 -0.00013 1.93704 A82 1.96841 -0.00003 0.00002 0.00115 0.00117 1.96958 A83 1.87718 -0.00058 -0.00005 -0.00152 -0.00158 1.87560 A84 1.87627 -0.00040 0.00003 -0.00301 -0.00298 1.87329 A85 1.91161 0.00115 0.00007 0.00107 0.00114 1.91274 A86 1.92758 0.00101 -0.00017 0.00985 0.00965 1.93723 A87 1.91246 0.00104 -0.00008 0.00564 0.00554 1.91800 A88 1.91298 0.00126 -0.00005 0.00553 0.00545 1.91843 A89 1.90105 -0.00130 0.00012 -0.00900 -0.00891 1.89214 A90 1.90437 -0.00089 0.00009 -0.00559 -0.00553 1.89883 A91 1.90519 -0.00116 0.00009 -0.00674 -0.00666 1.89853 A92 1.92962 0.00236 -0.00019 0.01419 0.01393 1.94356 A93 1.90600 0.00052 -0.00003 0.00177 0.00174 1.90774 A94 1.92702 0.00148 -0.00015 0.01040 0.01019 1.93721 A95 1.89844 -0.00173 0.00015 -0.01137 -0.01122 1.88722 A96 1.89801 -0.00153 0.00012 -0.00773 -0.00772 1.89029 A97 1.90435 -0.00120 0.00011 -0.00789 -0.00779 1.89655 A98 1.88227 0.00022 0.00003 0.00033 0.00038 1.88266 A99 1.98335 0.00060 -0.00019 0.00969 0.00950 1.99285 A100 1.90940 -0.00008 0.00003 -0.00065 -0.00064 1.90876 A101 1.86718 -0.00062 0.00015 -0.00919 -0.00904 1.85813 A102 1.87837 0.00007 0.00000 -0.00040 -0.00042 1.87796 A103 1.93909 -0.00020 0.00000 -0.00042 -0.00045 1.93864 A104 1.92260 0.00221 -0.00014 0.01177 0.01154 1.93414 A105 1.90408 0.00034 0.00000 0.00050 0.00050 1.90457 A106 1.93714 0.00253 -0.00026 0.01773 0.01738 1.95451 A107 1.90404 -0.00148 0.00013 -0.00939 -0.00926 1.89478 A108 1.89929 -0.00194 0.00011 -0.00832 -0.00838 1.89092 A109 1.89624 -0.00178 0.00018 -0.01307 -0.01288 1.88336 A110 1.91761 0.00101 -0.00008 0.00573 0.00563 1.92324 A111 1.91676 0.00126 -0.00010 0.00751 0.00738 1.92414 A112 1.91937 0.00131 -0.00010 0.00746 0.00733 1.92671 A113 1.90370 -0.00120 0.00010 -0.00713 -0.00706 1.89664 A114 1.90363 -0.00121 0.00009 -0.00689 -0.00682 1.89681 A115 1.90255 -0.00122 0.00010 -0.00699 -0.00692 1.89563 A116 2.12193 -0.00421 -0.00013 0.00146 0.00128 2.12321 A117 2.06313 0.00399 0.00004 0.00309 0.00308 2.06621 A118 2.09212 0.00032 0.00009 -0.00285 -0.00278 2.08933 A119 2.07420 0.00020 -0.00001 0.00030 0.00030 2.07450 A120 2.17384 -0.00376 -0.00009 -0.00093 -0.00103 2.17281 A121 2.03512 0.00356 0.00010 0.00067 0.00076 2.03587 A122 2.07993 -0.00010 0.00004 -0.00211 -0.00207 2.07787 A123 2.11720 0.00002 -0.00006 0.00305 0.00298 2.12018 A124 2.08603 0.00008 0.00002 -0.00095 -0.00093 2.08511 A125 2.09910 0.00017 -0.00002 0.00113 0.00111 2.10021 A126 2.08699 -0.00026 0.00004 -0.00205 -0.00202 2.08497 A127 2.09708 0.00010 -0.00002 0.00091 0.00089 2.09797 A128 2.07993 -0.00058 0.00011 -0.00613 -0.00603 2.07390 A129 2.11551 0.00056 -0.00006 0.00350 0.00344 2.11895 A130 2.08774 0.00002 -0.00005 0.00263 0.00258 2.09032 A131 2.07463 -0.00077 0.00000 -0.00115 -0.00115 2.07348 A132 2.12236 0.00111 0.00002 -0.00025 -0.00024 2.12211 A133 2.08416 -0.00032 -0.00003 0.00187 0.00183 2.08599 A134 1.89540 0.00037 -0.00008 0.00441 0.00434 1.89974 A135 1.95120 0.00006 -0.00002 0.00255 0.00251 1.95371 A136 1.93960 0.00023 -0.00002 0.00290 0.00286 1.94246 A137 1.86885 -0.00082 0.00016 -0.01152 -0.01136 1.85749 A138 1.88403 -0.00051 -0.00001 -0.00248 -0.00250 1.88153 A139 1.92194 0.00060 -0.00002 0.00342 0.00338 1.92532 A140 1.92520 0.00152 -0.00015 0.01016 0.00997 1.93517 A141 1.90718 0.00066 -0.00005 0.00323 0.00317 1.91035 A142 1.92190 0.00207 -0.00014 0.01133 0.01114 1.93303 A143 1.90522 -0.00121 0.00011 -0.00779 -0.00770 1.89752 A144 1.89943 -0.00162 0.00012 -0.00868 -0.00862 1.89081 A145 1.90470 -0.00150 0.00011 -0.00864 -0.00854 1.89616 A146 1.91517 0.00126 -0.00008 0.00628 0.00618 1.92135 A147 1.91400 0.00091 -0.00009 0.00601 0.00590 1.91990 A148 1.92748 0.00146 -0.00015 0.00997 0.00979 1.93726 A149 1.90409 -0.00104 0.00009 -0.00610 -0.00603 1.89806 A150 1.89973 -0.00140 0.00013 -0.00895 -0.00884 1.89089 A151 1.90311 -0.00125 0.00010 -0.00760 -0.00753 1.89558 A152 1.88857 0.00016 0.00005 -0.00193 -0.00184 1.88673 A153 2.00420 0.00042 -0.00030 0.01323 0.01294 2.01714 A154 1.90267 -0.00002 0.00004 0.00049 0.00049 1.90316 A155 1.87855 -0.00109 0.00015 -0.01291 -0.01275 1.86580 A156 1.88582 0.00019 -0.00001 0.00178 0.00174 1.88756 A157 1.90072 0.00032 0.00009 -0.00129 -0.00125 1.89946 A158 1.93789 0.00192 -0.00029 0.01591 0.01553 1.95342 A159 1.90373 0.00029 -0.00001 0.00079 0.00078 1.90451 A160 1.92513 0.00220 -0.00016 0.01260 0.01236 1.93749 A161 1.90171 -0.00107 0.00013 -0.00784 -0.00773 1.89398 A162 1.89777 -0.00167 0.00014 -0.00872 -0.00872 1.88905 A163 1.89701 -0.00178 0.00020 -0.01361 -0.01340 1.88361 A164 1.90988 0.00039 -0.00003 0.00189 0.00186 1.91173 A165 1.91565 0.00133 -0.00011 0.00785 0.00771 1.92335 A166 1.92838 0.00199 -0.00016 0.01186 0.01166 1.94004 A167 1.90549 -0.00115 0.00011 -0.00793 -0.00782 1.89767 A168 1.90324 -0.00120 0.00009 -0.00673 -0.00665 1.89659 A169 1.90100 -0.00143 0.00010 -0.00730 -0.00726 1.89373 A170 2.20339 -0.01283 -0.00032 -0.00474 -0.00537 2.19803 A171 2.00319 0.01195 0.00023 0.00958 0.00954 2.01272 A172 2.06926 0.00111 0.00007 -0.00025 -0.00032 2.06895 A173 2.08229 0.00087 0.00009 -0.00323 -0.00307 2.07921 A174 2.17092 -0.00850 -0.00029 -0.00129 -0.00162 2.16929 A175 2.02643 0.00763 0.00021 0.00425 0.00443 2.03085 A176 2.07639 0.00047 0.00006 -0.00133 -0.00129 2.07510 A177 2.12121 -0.00064 -0.00011 0.00334 0.00322 2.12443 A178 2.08558 0.00017 0.00006 -0.00202 -0.00198 2.08361 A179 2.10082 0.00000 -0.00002 0.00058 0.00057 2.10140 A180 2.08432 0.00008 0.00002 -0.00046 -0.00047 2.08386 A181 2.09804 -0.00007 -0.00001 -0.00012 -0.00011 2.09793 A182 2.07880 -0.00035 0.00004 -0.00239 -0.00235 2.07645 A183 2.12350 0.00070 -0.00001 0.00185 0.00185 2.12534 A184 2.08088 -0.00035 -0.00003 0.00053 0.00050 2.08138 A185 2.08565 -0.00212 -0.00006 -0.00121 -0.00122 2.08442 A186 2.14635 0.00371 0.00010 0.00042 0.00047 2.14681 A187 2.04964 -0.00163 -0.00003 0.00019 0.00009 2.04973 A188 1.89323 0.00005 -0.00002 -0.00122 -0.00122 1.89201 A189 1.90858 -0.00011 -0.00004 0.00309 0.00301 1.91159 A190 1.98147 0.00004 -0.00009 0.00721 0.00710 1.98857 A191 1.88324 -0.00086 0.00002 -0.00679 -0.00677 1.87647 A192 1.88397 -0.00075 0.00006 -0.00611 -0.00604 1.87792 A193 1.91075 0.00156 0.00008 0.00292 0.00295 1.91370 A194 1.92202 0.00174 -0.00011 0.00913 0.00899 1.93101 A195 1.91422 0.00110 -0.00011 0.00695 0.00681 1.92103 A196 1.91123 0.00112 -0.00006 0.00562 0.00553 1.91676 A197 1.90309 -0.00151 0.00010 -0.00861 -0.00854 1.89455 A198 1.90442 -0.00130 0.00010 -0.00663 -0.00656 1.89786 A199 1.90875 -0.00119 0.00008 -0.00669 -0.00662 1.90212 A200 1.93032 0.00266 -0.00021 0.01530 0.01503 1.94535 A201 1.90500 0.00051 -0.00003 0.00177 0.00174 1.90674 A202 1.92827 0.00125 -0.00016 0.01064 0.01040 1.93867 A203 1.89707 -0.00198 0.00018 -0.01336 -0.01318 1.88389 A204 1.89956 -0.00150 0.00011 -0.00743 -0.00744 1.89212 A205 1.90316 -0.00104 0.00011 -0.00763 -0.00753 1.89563 A206 1.88725 0.00009 -0.00001 0.00184 0.00183 1.88908 A207 1.98097 0.00081 -0.00010 0.00669 0.00659 1.98756 A208 1.90750 -0.00020 0.00003 -0.00240 -0.00238 1.90512 A209 1.87629 0.00009 0.00007 -0.00268 -0.00262 1.87367 A210 1.87558 -0.00013 0.00003 -0.00288 -0.00286 1.87272 A211 1.93258 -0.00070 -0.00001 -0.00098 -0.00100 1.93158 A212 1.92810 0.00261 -0.00016 0.01338 0.01314 1.94124 A213 1.90609 0.00051 -0.00003 0.00187 0.00184 1.90793 A214 1.93283 0.00202 -0.00021 0.01396 0.01368 1.94651 A215 1.90019 -0.00146 0.00011 -0.00799 -0.00789 1.89230 A216 1.89940 -0.00204 0.00011 -0.00886 -0.00888 1.89052 A217 1.89668 -0.00178 0.00018 -0.01318 -0.01300 1.88368 A218 1.91786 0.00097 -0.00007 0.00551 0.00541 1.92328 A219 1.91704 0.00117 -0.00009 0.00692 0.00680 1.92384 A220 1.92268 0.00113 -0.00010 0.00719 0.00706 1.92974 A221 1.90355 -0.00115 0.00010 -0.00698 -0.00690 1.89665 A222 1.90034 -0.00106 0.00009 -0.00646 -0.00639 1.89396 A223 1.90210 -0.00112 0.00009 -0.00653 -0.00647 1.89563 D1 -2.76177 -0.00193 -0.00049 0.05617 0.05568 -2.70609 D2 1.76795 0.00701 -0.00010 0.06511 0.06501 1.83296 D3 -2.73657 0.00076 -0.00013 0.08847 0.08837 -2.64820 D4 1.78032 0.00849 -0.00001 0.10251 0.10247 1.88280 D5 0.79420 0.00166 -0.00027 0.01625 0.01597 0.81017 D6 -2.48510 0.00256 -0.00032 0.02994 0.02963 -2.45547 D7 2.16517 -0.00155 -0.00032 0.00401 0.00368 2.16885 D8 -1.11413 -0.00066 -0.00036 0.01770 0.01734 -1.09679 D9 1.27503 -0.00043 -0.00067 0.00499 0.00434 1.27937 D10 -1.81953 -0.00128 -0.00069 -0.00716 -0.00784 -1.82737 D11 -0.61626 0.00185 -0.00054 0.00445 0.00390 -0.61235 D12 2.57237 0.00100 -0.00056 -0.00769 -0.00828 2.56409 D13 0.84138 -0.00039 -0.00067 0.00921 0.00855 0.84994 D14 -2.41804 0.00066 -0.00066 0.02564 0.02504 -2.39300 D15 2.15861 0.00106 -0.00074 0.01514 0.01435 2.17296 D16 -1.10081 0.00211 -0.00073 0.03158 0.03084 -1.06997 D17 1.19211 -0.00089 -0.00149 0.01026 0.00877 1.20089 D18 -1.81678 -0.00333 -0.00127 -0.03110 -0.03241 -1.84919 D19 -0.65672 0.00273 -0.00103 -0.00322 -0.00420 -0.66092 D20 2.61758 0.00029 -0.00080 -0.04458 -0.04539 2.57219 D21 3.10414 0.00076 -0.00005 0.00992 0.00982 3.11396 D22 -0.02652 0.00056 -0.00006 0.00788 0.00778 -0.01874 D23 0.10329 -0.00036 0.00000 -0.00473 -0.00473 0.09857 D24 -3.02737 -0.00055 -0.00001 -0.00677 -0.00677 -3.03414 D25 -3.08591 -0.00033 0.00003 -0.00714 -0.00715 -3.09306 D26 -0.01221 -0.00046 -0.00003 -0.00616 -0.00621 -0.01842 D27 -0.07829 0.00034 -0.00002 0.00599 0.00597 -0.07232 D28 2.99541 0.00020 -0.00007 0.00698 0.00691 3.00232 D29 3.08764 0.00031 -0.00005 0.00489 0.00485 3.09249 D30 -0.05912 0.00024 0.00000 0.00254 0.00253 -0.05659 D31 -0.06411 0.00049 -0.00004 0.00682 0.00677 -0.05734 D32 3.07231 0.00041 0.00000 0.00447 0.00445 3.07676 D33 0.14089 0.00065 -0.00012 0.01259 0.01247 0.15336 D34 2.18822 0.00018 -0.00001 0.00630 0.00629 2.19451 D35 -1.92326 0.00048 -0.00003 0.00786 0.00782 -1.91544 D36 -2.98999 0.00046 -0.00013 0.01060 0.01048 -2.97951 D37 -0.94266 0.00000 -0.00002 0.00431 0.00429 -0.93837 D38 1.22905 0.00030 -0.00004 0.00586 0.00583 1.23487 D39 3.13632 0.00015 -0.00004 0.00282 0.00279 3.13911 D40 -0.01082 -0.00016 0.00003 -0.00189 -0.00185 -0.01267 D41 -0.01046 0.00007 0.00001 0.00046 0.00047 -0.00999 D42 3.12559 -0.00024 0.00008 -0.00425 -0.00418 3.12141 D43 -3.10827 0.00012 -0.00002 0.00084 0.00083 -3.10744 D44 0.03677 0.00018 -0.00005 0.00341 0.00336 0.04013 D45 0.02778 -0.00019 0.00005 -0.00387 -0.00381 0.02397 D46 -3.11036 -0.00012 0.00001 -0.00131 -0.00128 -3.11165 D47 0.00800 -0.00028 0.00005 -0.00539 -0.00535 0.00265 D48 -3.06791 -0.00017 0.00010 -0.00644 -0.00635 -3.07426 D49 -3.13013 -0.00021 0.00001 -0.00280 -0.00279 -3.13292 D50 0.07715 -0.00011 0.00006 -0.00385 -0.00379 0.07335 D51 0.51684 0.00053 0.00000 0.00809 0.00808 0.52491 D52 2.59991 0.00020 0.00011 0.00048 0.00059 2.60050 D53 -1.52167 0.00028 0.00004 0.00580 0.00585 -1.51582 D54 -2.69256 0.00038 -0.00005 0.00902 0.00896 -2.68361 D55 -0.60950 0.00004 0.00006 0.00141 0.00147 -0.60802 D56 1.55211 0.00013 -0.00001 0.00672 0.00673 1.55884 D57 -0.99912 -0.00028 0.00002 -0.00082 -0.00082 -0.99994 D58 -3.09309 -0.00008 -0.00001 0.00138 0.00137 -3.09172 D59 1.09813 -0.00003 -0.00002 0.00193 0.00192 1.10005 D60 1.06376 0.00014 -0.00002 0.00263 0.00259 1.06635 D61 -1.03022 0.00034 -0.00005 0.00483 0.00478 -1.02543 D62 -3.12218 0.00039 -0.00005 0.00538 0.00533 -3.11685 D63 3.10484 -0.00010 0.00002 -0.00095 -0.00094 3.10390 D64 1.01087 0.00010 -0.00001 0.00125 0.00125 1.01212 D65 -1.08110 0.00015 -0.00002 0.00180 0.00180 -1.07930 D66 -1.07501 0.00013 -0.00002 0.00051 0.00049 -1.07452 D67 3.11394 0.00006 -0.00002 0.00011 0.00010 3.11403 D68 1.02004 -0.00003 -0.00001 -0.00079 -0.00080 1.01924 D69 3.13858 -0.00045 0.00010 -0.00766 -0.00756 3.13102 D70 1.04434 -0.00051 0.00010 -0.00805 -0.00795 1.03639 D71 -1.04956 -0.00060 0.00011 -0.00896 -0.00885 -1.05841 D72 1.10791 0.00028 -0.00005 0.00247 0.00242 1.11033 D73 -0.98633 0.00022 -0.00005 0.00208 0.00203 -0.98429 D74 -3.08022 0.00012 -0.00004 0.00117 0.00113 -3.07909 D75 -0.96426 -0.00030 -0.00002 0.00248 0.00243 -0.96184 D76 -3.05626 -0.00013 -0.00005 0.00461 0.00457 -3.05169 D77 1.14142 0.00065 -0.00016 0.01318 0.01308 1.15450 D78 1.12952 -0.00003 0.00000 0.00169 0.00162 1.13114 D79 -0.96248 0.00014 -0.00003 0.00382 0.00376 -0.95871 D80 -3.04798 0.00092 -0.00014 0.01239 0.01227 -3.03571 D81 -3.11415 -0.00031 0.00007 -0.00406 -0.00403 -3.11818 D82 1.07704 -0.00014 0.00005 -0.00193 -0.00188 1.07516 D83 -1.00847 0.00064 -0.00007 0.00663 0.00663 -1.00184 D84 -1.12310 -0.00031 0.00003 -0.00134 -0.00131 -1.12441 D85 3.06753 -0.00015 0.00000 0.00060 0.00061 3.06815 D86 0.97207 -0.00040 0.00003 -0.00179 -0.00176 0.97031 D87 3.11709 -0.00033 0.00006 -0.00341 -0.00336 3.11374 D88 1.02454 -0.00018 0.00003 -0.00147 -0.00144 1.02311 D89 -1.07092 -0.00042 0.00006 -0.00386 -0.00381 -1.07473 D90 1.08521 0.00088 -0.00014 0.01036 0.01022 1.09542 D91 -1.00734 0.00104 -0.00017 0.01229 0.01214 -0.99521 D92 -3.10281 0.00079 -0.00014 0.00991 0.00976 -3.09304 D93 3.11935 -0.00099 -0.00006 -0.00830 -0.00833 3.11103 D94 0.00513 -0.00089 -0.00008 -0.00508 -0.00514 -0.00001 D95 -0.07122 0.00019 -0.00003 0.00462 0.00457 -0.06665 D96 3.09774 0.00029 -0.00005 0.00784 0.00776 3.10550 D97 -3.11825 0.00015 0.00001 0.00857 0.00861 -3.10965 D98 -0.02749 -0.00029 0.00002 0.00221 0.00225 -0.02525 D99 0.06683 -0.00017 0.00000 -0.00263 -0.00263 0.06420 D100 -3.12560 -0.00061 0.00002 -0.00899 -0.00899 -3.13458 D101 -3.11050 0.00006 0.00001 -0.00039 -0.00037 -3.11087 D102 0.03040 -0.00017 0.00004 -0.00349 -0.00344 0.02697 D103 0.00626 -0.00030 0.00002 -0.00339 -0.00337 0.00289 D104 -3.13602 -0.00054 0.00005 -0.00649 -0.00643 3.14073 D105 -0.15626 0.00005 0.00000 0.00112 0.00112 -0.15514 D106 1.90040 -0.00076 -0.00012 0.00054 0.00043 1.90083 D107 -2.23028 0.00047 0.00000 0.00268 0.00268 -2.22760 D108 3.01199 0.00023 -0.00002 0.00428 0.00426 3.01625 D109 -1.21454 -0.00058 -0.00013 0.00371 0.00357 -1.21097 D110 0.93797 0.00065 -0.00002 0.00585 0.00582 0.94379 D111 -3.12794 -0.00005 0.00001 -0.00071 -0.00071 -3.12865 D112 0.01590 0.00003 -0.00002 0.00048 0.00045 0.01635 D113 0.01296 -0.00028 0.00004 -0.00383 -0.00379 0.00917 D114 -3.12639 -0.00021 0.00001 -0.00264 -0.00263 -3.12902 D115 3.11841 0.00023 -0.00002 0.00425 0.00422 3.12263 D116 -0.02085 0.00014 0.00000 0.00165 0.00164 -0.01921 D117 -0.02094 0.00030 -0.00006 0.00544 0.00538 -0.01557 D118 3.12298 0.00021 -0.00004 0.00283 0.00279 3.12578 D119 -0.02089 -0.00001 0.00002 -0.00065 -0.00062 -0.02150 D120 -3.11345 0.00016 0.00000 0.00530 0.00530 -3.10814 D121 3.12304 -0.00010 0.00004 -0.00325 -0.00321 3.11984 D122 0.03049 0.00007 0.00002 0.00270 0.00271 0.03320 D123 0.39868 0.00059 0.00001 0.00853 0.00854 0.40722 D124 2.46540 0.00033 0.00010 0.00313 0.00323 2.46863 D125 -1.63953 0.00044 -0.00001 0.00917 0.00917 -1.63037 D126 -2.79335 0.00018 0.00003 0.00228 0.00230 -2.79105 D127 -0.72664 -0.00009 0.00012 -0.00312 -0.00300 -0.72964 D128 1.45162 0.00002 0.00000 0.00293 0.00293 1.45455 D129 -0.99086 0.00000 0.00007 -0.00235 -0.00229 -0.99315 D130 -3.08509 0.00033 0.00008 -0.00096 -0.00089 -3.08598 D131 1.10780 0.00034 0.00004 0.00046 0.00051 1.10831 D132 1.07347 -0.00036 -0.00006 -0.00065 -0.00071 1.07276 D133 -1.02076 -0.00004 -0.00005 0.00074 0.00069 -1.02007 D134 -3.11105 -0.00003 -0.00008 0.00216 0.00209 -3.10896 D135 3.10753 -0.00054 -0.00001 -0.00450 -0.00451 3.10302 D136 1.01330 -0.00022 0.00000 -0.00311 -0.00311 1.01019 D137 -1.07698 -0.00021 -0.00003 -0.00169 -0.00172 -1.07870 D138 -1.09705 -0.00059 0.00003 -0.00641 -0.00641 -1.10346 D139 3.09795 -0.00024 -0.00003 -0.00223 -0.00227 3.09568 D140 1.00409 0.00000 -0.00005 -0.00004 -0.00007 1.00402 D141 3.10423 -0.00050 0.00009 -0.00788 -0.00782 3.09642 D142 1.01604 -0.00014 0.00003 -0.00370 -0.00367 1.01237 D143 -1.07782 0.00010 0.00001 -0.00151 -0.00147 -1.07929 D144 1.06959 -0.00020 0.00010 -0.00497 -0.00490 1.06469 D145 -1.01860 0.00015 0.00004 -0.00079 -0.00075 -1.01935 D146 -3.11246 0.00039 0.00002 0.00140 0.00145 -3.11101 D147 -0.97976 -0.00003 -0.00003 0.00505 0.00498 -0.97478 D148 -3.06933 0.00023 -0.00010 0.00910 0.00901 -3.06032 D149 1.12497 0.00065 -0.00016 0.01399 0.01389 1.13886 D150 1.09561 0.00018 -0.00001 0.00504 0.00497 1.10058 D151 -0.99396 0.00044 -0.00008 0.00909 0.00899 -0.98497 D152 -3.08284 0.00086 -0.00015 0.01398 0.01387 -3.06897 D153 3.14120 -0.00021 0.00008 -0.00111 -0.00107 3.14012 D154 1.05162 0.00004 0.00001 0.00294 0.00295 1.05457 D155 -1.03725 0.00047 -0.00006 0.00784 0.00783 -1.02943 D156 -1.01116 -0.00033 0.00013 -0.00910 -0.00897 -1.02013 D157 -3.10514 -0.00027 0.00012 -0.00858 -0.00845 -3.11360 D158 1.08437 -0.00037 0.00013 -0.00933 -0.00920 1.07517 D159 -3.05184 -0.00058 0.00008 -0.00893 -0.00885 -3.06069 D160 1.13736 -0.00051 0.00008 -0.00841 -0.00833 1.12903 D161 -0.95630 -0.00062 0.00008 -0.00916 -0.00908 -0.96539 D162 1.19260 0.00024 -0.00010 0.00262 0.00252 1.19512 D163 -0.90138 0.00030 -0.00010 0.00314 0.00304 -0.89834 D164 -2.99505 0.00020 -0.00010 0.00239 0.00229 -2.99275 D165 3.13141 0.00082 -0.00003 0.01045 0.01040 -3.14137 D166 -0.01898 0.00093 -0.00011 0.01500 0.01487 -0.00411 D167 0.10957 -0.00049 -0.00004 -0.00665 -0.00669 0.10288 D168 -3.04082 -0.00038 -0.00012 -0.00210 -0.00222 -3.04304 D169 -3.12591 -0.00020 0.00002 -0.00889 -0.00887 -3.13478 D170 -0.05330 0.00009 -0.00002 -0.00093 -0.00096 -0.05426 D171 -0.10006 0.00051 0.00002 0.00755 0.00756 -0.09250 D172 2.97254 0.00079 -0.00002 0.01550 0.01547 2.98801 D173 3.10815 0.00009 0.00000 0.00191 0.00191 3.11007 D174 -0.04006 0.00010 0.00005 0.00030 0.00035 -0.03971 D175 -0.02533 0.00002 0.00008 -0.00227 -0.00220 -0.02753 D176 3.10964 0.00004 0.00013 -0.00388 -0.00376 3.10588 D177 0.12649 0.00068 -0.00012 0.01453 0.01442 0.14091 D178 2.18460 -0.00005 0.00001 0.00467 0.00468 2.18928 D179 -1.94338 0.00094 -0.00005 0.01310 0.01306 -1.93032 D180 -3.02373 0.00078 -0.00020 0.01899 0.01880 -3.00493 D181 -0.96561 0.00005 -0.00007 0.00912 0.00905 -0.95656 D182 1.18959 0.00104 -0.00013 0.01756 0.01743 1.20703 D183 3.10964 0.00038 -0.00010 0.00664 0.00654 3.11619 D184 -0.03922 0.00032 -0.00003 0.00493 0.00491 -0.03431 D185 -0.03859 0.00039 -0.00004 0.00502 0.00498 -0.03362 D186 3.09573 0.00033 0.00003 0.00332 0.00334 3.09907 D187 -3.09421 -0.00039 0.00001 -0.00620 -0.00618 -3.10039 D188 0.04915 -0.00033 0.00000 -0.00401 -0.00401 0.04513 D189 0.04012 -0.00045 0.00008 -0.00790 -0.00782 0.03230 D190 -3.09970 -0.00039 0.00007 -0.00572 -0.00565 -3.10535 D191 0.02038 -0.00011 0.00000 -0.00209 -0.00210 0.01828 D192 -3.05376 -0.00044 0.00003 -0.00979 -0.00976 -3.06352 D193 -3.11944 -0.00004 -0.00001 0.00011 0.00010 -3.11934 D194 0.08961 -0.00038 0.00002 -0.00759 -0.00757 0.08204 D195 0.66476 0.00035 0.00007 0.00135 0.00141 0.66617 D196 2.76329 -0.00065 0.00011 -0.00796 -0.00786 2.75543 D197 -1.38217 0.00004 0.00004 0.00004 0.00010 -1.38207 D198 -2.54619 0.00061 0.00004 0.00923 0.00927 -2.53693 D199 -0.44766 -0.00039 0.00007 -0.00008 -0.00001 -0.44767 D200 1.69007 0.00031 0.00001 0.00792 0.00795 1.69802 D201 -0.96149 0.00012 0.00000 0.00121 0.00120 -0.96029 D202 -3.05605 0.00025 -0.00001 0.00251 0.00250 -3.05354 D203 1.13525 0.00041 -0.00003 0.00417 0.00415 1.13941 D204 1.11245 0.00010 -0.00001 0.00083 0.00081 1.11326 D205 -0.98211 0.00023 -0.00002 0.00213 0.00211 -0.98000 D206 -3.07400 0.00039 -0.00004 0.00379 0.00376 -3.07023 D207 -3.12663 -0.00066 0.00006 -0.00685 -0.00681 -3.13344 D208 1.06199 -0.00053 0.00005 -0.00555 -0.00550 1.05649 D209 -1.02990 -0.00037 0.00003 -0.00389 -0.00385 -1.03375 D210 -1.16802 0.00003 -0.00005 0.00290 0.00284 -1.16518 D211 3.02394 -0.00004 -0.00006 0.00280 0.00274 3.02668 D212 0.92624 0.00001 -0.00003 0.00209 0.00205 0.92829 D213 3.03847 -0.00024 0.00007 -0.00264 -0.00258 3.03589 D214 0.94724 -0.00031 0.00006 -0.00274 -0.00268 0.94456 D215 -1.15046 -0.00026 0.00008 -0.00345 -0.00337 -1.15382 D216 1.00383 0.00070 -0.00011 0.01069 0.01059 1.01442 D217 -1.08740 0.00064 -0.00011 0.01059 0.01049 -1.07691 D218 3.09809 0.00068 -0.00009 0.00988 0.00980 3.10789 D219 -0.92280 0.00014 -0.00001 0.00346 0.00344 -0.91936 D220 -3.01870 0.00008 0.00002 0.00276 0.00279 -3.01591 D221 1.18220 0.00076 -0.00012 0.01134 0.01128 1.19348 D222 1.18126 -0.00018 -0.00003 0.00014 0.00005 1.18131 D223 -0.91464 -0.00023 0.00000 -0.00056 -0.00060 -0.91524 D224 -2.99693 0.00045 -0.00014 0.00802 0.00790 -2.98903 D225 -3.06158 -0.00037 0.00009 -0.00548 -0.00542 -3.06700 D226 1.12571 -0.00043 0.00011 -0.00618 -0.00607 1.11964 D227 -0.95658 0.00025 -0.00003 0.00240 0.00242 -0.95416 D228 -1.15827 -0.00012 0.00011 -0.00329 -0.00318 -1.16145 D229 3.03422 0.00023 0.00006 0.00046 0.00055 3.03477 D230 0.93752 -0.00011 0.00010 -0.00300 -0.00290 0.93462 D231 3.07624 -0.00041 0.00004 -0.00225 -0.00223 3.07402 D232 0.98555 -0.00005 -0.00001 0.00150 0.00150 0.98705 D233 -1.11115 -0.00039 0.00003 -0.00197 -0.00195 -1.11310 D234 1.04053 0.00060 -0.00018 0.01276 0.01258 1.05311 D235 -1.05016 0.00096 -0.00023 0.01652 0.01631 -1.03386 D236 3.13632 0.00062 -0.00019 0.01305 0.01285 -3.13401 D237 -3.02362 -0.00305 0.00021 -0.03821 -0.03785 -3.06147 D238 0.21218 -0.00343 0.00009 -0.03486 -0.03464 0.17754 D239 -0.01923 0.00016 -0.00001 0.00521 0.00518 -0.01406 D240 -3.06662 -0.00023 -0.00013 0.00856 0.00839 -3.05823 D241 3.03707 0.00145 -0.00028 0.03990 0.03977 3.07684 D242 -0.16604 0.00070 -0.00026 0.02802 0.02789 -0.13815 D243 0.01727 0.00044 -0.00004 0.00238 0.00231 0.01957 D244 3.09734 -0.00032 -0.00002 -0.00951 -0.00957 3.08777 D245 -3.12761 0.00021 -0.00004 0.00160 0.00158 -3.12603 D246 0.01182 -0.00047 0.00003 -0.00659 -0.00653 0.00530 D247 -0.07257 -0.00027 0.00004 -0.00173 -0.00167 -0.07424 D248 3.06686 -0.00094 0.00011 -0.00993 -0.00977 3.05709 D249 -0.27200 0.00020 0.00023 0.00075 0.00100 -0.27101 D250 1.77774 -0.00086 0.00021 -0.00635 -0.00614 1.77160 D251 -2.36610 0.00109 0.00022 0.00473 0.00497 -2.36113 D252 2.96106 0.00012 0.00012 0.00437 0.00448 2.96555 D253 -1.27238 -0.00094 0.00011 -0.00273 -0.00265 -1.27502 D254 0.86697 0.00102 0.00011 0.00834 0.00845 0.87542 D255 3.13909 0.00034 -0.00003 0.00437 0.00434 -3.13976 D256 -0.00196 0.00014 0.00000 0.00018 0.00018 -0.00178 D257 -0.00467 -0.00034 0.00004 -0.00387 -0.00381 -0.00848 D258 3.13746 -0.00054 0.00007 -0.00805 -0.00796 3.12950 D259 3.13823 0.00021 -0.00004 0.00612 0.00610 -3.13886 D260 -0.00015 0.00051 -0.00005 0.00776 0.00770 0.00755 D261 -0.00282 0.00001 -0.00001 0.00194 0.00195 -0.00087 D262 -3.14120 0.00031 -0.00003 0.00358 0.00355 -3.13765 D263 -0.00773 -0.00078 0.00008 -0.00899 -0.00888 -0.01662 D264 -3.09119 -0.00026 0.00005 0.00223 0.00232 -3.08886 D265 3.13708 -0.00048 0.00006 -0.00735 -0.00727 3.12981 D266 0.05363 0.00005 0.00004 0.00388 0.00393 0.05756 D267 0.33034 0.00168 -0.00013 0.03776 0.03763 0.36797 D268 2.41035 0.00237 -0.00011 0.03979 0.03969 2.45005 D269 -1.70629 0.00189 -0.00018 0.04147 0.04130 -1.66499 D270 -2.87157 0.00092 -0.00011 0.02605 0.02593 -2.84565 D271 -0.79156 0.00160 -0.00009 0.02808 0.02799 -0.76357 D272 1.37498 0.00113 -0.00016 0.02977 0.02960 1.40458 D273 -0.93217 0.00026 0.00001 0.00170 0.00171 -0.93046 D274 -3.02656 0.00035 0.00002 0.00225 0.00227 -3.02429 D275 1.16198 0.00045 0.00002 0.00272 0.00274 1.16472 D276 1.12384 -0.00022 -0.00003 -0.00191 -0.00194 1.12190 D277 -0.97055 -0.00014 -0.00002 -0.00135 -0.00138 -0.97193 D278 -3.06519 -0.00004 -0.00002 -0.00089 -0.00090 -3.06610 D279 -3.11319 -0.00076 0.00009 -0.01143 -0.01134 -3.12454 D280 1.07560 -0.00067 0.00010 -0.01088 -0.01078 1.06482 D281 -1.01905 -0.00058 0.00011 -0.01042 -0.01030 -1.02935 D282 -1.17278 -0.00086 0.00006 -0.00797 -0.00795 -1.18073 D283 3.02410 -0.00037 -0.00002 -0.00200 -0.00202 3.02208 D284 0.93157 -0.00018 -0.00003 -0.00025 -0.00027 0.93130 D285 3.01106 -0.00042 0.00010 -0.00674 -0.00666 3.00440 D286 0.92476 0.00007 0.00002 -0.00076 -0.00074 0.92402 D287 -1.16777 0.00026 0.00001 0.00098 0.00102 -1.16675 D288 0.96537 0.00018 0.00001 0.00322 0.00320 0.96857 D289 -1.12093 0.00067 -0.00008 0.00919 0.00913 -1.11181 D290 3.06972 0.00086 -0.00009 0.01094 0.01088 3.08060 D291 -0.92534 -0.00015 0.00001 0.00208 0.00206 -0.92328 D292 -3.01480 -0.00028 -0.00002 0.00252 0.00250 -3.01229 D293 1.18034 0.00035 -0.00010 0.00900 0.00895 1.18929 D294 1.16094 0.00053 -0.00002 0.00663 0.00658 1.16752 D295 -0.92852 0.00040 -0.00004 0.00707 0.00703 -0.92149 D296 -3.01656 0.00103 -0.00012 0.01355 0.01347 -3.00309 D297 -3.07820 0.00005 0.00006 0.00106 0.00109 -3.07711 D298 1.11552 -0.00008 0.00003 0.00150 0.00153 1.11706 D299 -0.97252 0.00055 -0.00004 0.00798 0.00797 -0.96455 D300 -1.03876 -0.00029 0.00007 -0.00479 -0.00471 -1.04347 D301 -3.13288 -0.00021 0.00006 -0.00395 -0.00389 -3.13677 D302 1.05495 -0.00027 0.00007 -0.00477 -0.00470 1.05025 D303 -3.08278 -0.00022 0.00005 -0.00409 -0.00404 -3.08682 D304 1.10628 -0.00014 0.00004 -0.00325 -0.00321 1.10307 D305 -0.98907 -0.00020 0.00005 -0.00407 -0.00403 -0.99310 D306 1.15593 0.00012 -0.00005 0.00136 0.00130 1.15723 D307 -0.93820 0.00020 -0.00006 0.00219 0.00213 -0.93606 D308 -3.03355 0.00014 -0.00005 0.00137 0.00132 -3.03223 Item Value Threshold Converged? Maximum Force 0.014244 0.000450 NO RMS Force 0.001890 0.000300 NO Maximum Displacement 0.843064 0.001800 NO RMS Displacement 0.201533 0.001200 NO Predicted change in Energy=-5.091661D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 13:56:19 2017, MaxMem= 2147483648 cpu: 127.2 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 5.26D-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 0.009154 -0.056228 -1.089507 2 33 0 -1.851352 -0.110237 0.871078 3 33 0 1.856026 0.085742 0.884515 4 6 0 -3.541792 -1.003623 0.254253 5 6 0 -3.530524 -2.233951 -0.452018 6 6 0 -4.752924 -2.816444 -0.822361 7 1 0 -4.746427 -3.737841 -1.405287 8 6 0 -5.966877 -2.249271 -0.454837 9 1 0 -6.906182 -2.716389 -0.754718 10 6 0 -5.974669 -1.085970 0.310084 11 1 0 -6.930596 -0.666977 0.620289 12 6 0 -4.783464 -0.445712 0.678998 13 6 0 -2.259689 -2.992745 -0.837612 14 1 0 -1.406598 -2.516507 -0.347741 15 6 0 -2.285583 -4.452698 -0.335383 16 1 0 -2.420374 -4.484543 0.752242 17 1 0 -1.338049 -4.941744 -0.588363 18 1 0 -3.104169 -5.014214 -0.801330 19 6 0 -2.016022 -2.943482 -2.361875 20 1 0 -2.846970 -3.422624 -2.895379 21 1 0 -1.085498 -3.469621 -2.611006 22 1 0 -1.933906 -1.907483 -2.711376 23 6 0 -4.856592 0.780694 1.596457 24 1 0 -3.977966 1.402290 1.406177 25 6 0 -6.086215 1.688238 1.385075 26 1 0 -6.164957 2.015787 0.341638 27 1 0 -5.990657 2.575062 2.022817 28 1 0 -7.017192 1.177833 1.658418 29 6 0 -4.792979 0.309110 3.068645 30 1 0 -5.677475 -0.296619 3.304605 31 1 0 -4.768178 1.174090 3.744924 32 1 0 -3.895937 -0.296628 3.242777 33 6 0 -1.920087 1.766567 0.057682 34 6 0 -2.467222 2.108926 -1.221412 35 6 0 -2.470174 3.457885 -1.618699 36 1 0 -2.912771 3.721518 -2.579297 37 6 0 -1.930915 4.455716 -0.821057 38 1 0 -1.956608 5.496400 -1.147112 39 6 0 -1.351434 4.117480 0.400247 40 1 0 -0.914535 4.905037 1.011890 41 6 0 -1.320035 2.795129 0.853763 42 6 0 -3.096788 1.119797 -2.200955 43 1 0 -2.914566 0.108571 -1.834172 44 6 0 -4.626722 1.316053 -2.278465 45 1 0 -5.084229 1.216884 -1.292283 46 1 0 -5.066620 0.561571 -2.941856 47 1 0 -4.856234 2.313410 -2.676244 48 6 0 -2.489699 1.211428 -3.620190 49 1 0 -2.676526 2.192908 -4.071810 50 1 0 -2.948233 0.448088 -4.260743 51 1 0 -1.406063 1.044207 -3.595573 52 6 0 -0.704874 2.511673 2.226833 53 1 0 -0.437223 1.452815 2.262187 54 6 0 0.589542 3.299529 2.514026 55 1 0 1.337196 3.117277 1.734659 56 1 0 1.002022 2.974183 3.476277 57 1 0 0.408435 4.379125 2.572624 58 6 0 -1.763308 2.762898 3.324159 59 1 0 -2.124209 3.798376 3.272588 60 1 0 -1.328641 2.591253 4.317723 61 1 0 -2.615950 2.087220 3.194014 62 6 0 3.497838 1.053120 0.237339 63 6 0 3.410607 2.296307 -0.441065 64 6 0 4.594548 2.920471 -0.867640 65 1 0 4.529583 3.861111 -1.415384 66 6 0 5.841290 2.371243 -0.598764 67 1 0 6.747996 2.859571 -0.959456 68 6 0 5.926474 1.196099 0.145161 69 1 0 6.910258 0.795675 0.382958 70 6 0 4.777459 0.524883 0.584187 71 6 0 2.101849 3.021324 -0.754866 72 1 0 1.282057 2.503909 -0.250785 73 6 0 2.100893 4.469483 -0.216893 74 1 0 2.318895 4.487317 0.857080 75 1 0 1.115612 4.920174 -0.383410 76 1 0 2.855382 5.075953 -0.732170 77 6 0 1.804744 3.012211 -2.272076 78 1 0 2.549840 3.615898 -2.805647 79 1 0 0.808629 3.432274 -2.462126 80 1 0 1.836452 1.992168 -2.672436 81 6 0 4.920433 -0.707887 1.487298 82 1 0 4.120668 -1.410984 1.232369 83 6 0 6.253219 -1.477829 1.358472 84 1 0 6.474247 -1.741981 0.318096 85 1 0 6.192978 -2.401034 1.946878 86 1 0 7.089349 -0.884130 1.746793 87 6 0 4.732104 -0.277292 2.964454 88 1 0 5.562059 0.374785 3.265287 89 1 0 4.722018 -1.159566 3.618286 90 1 0 3.791079 0.267295 3.100729 91 6 0 1.948125 -1.781295 0.047256 92 6 0 2.413217 -2.090063 -1.278717 93 6 0 2.324187 -3.414622 -1.744619 94 1 0 2.690902 -3.646921 -2.743545 95 6 0 1.794563 -4.428274 -0.961970 96 1 0 1.737427 -5.448378 -1.344313 97 6 0 1.338781 -4.134250 0.321186 98 1 0 0.926298 -4.936487 0.931141 99 6 0 1.392012 -2.838381 0.842165 100 6 0 3.121751 -1.092943 -2.197624 101 1 0 2.961401 -0.088812 -1.804689 102 6 0 4.642253 -1.362644 -2.177296 103 1 0 5.017716 -1.370418 -1.153134 104 1 0 5.170597 -0.581071 -2.736696 105 1 0 4.853773 -2.336350 -2.637844 106 6 0 2.610123 -1.111243 -3.656145 107 1 0 2.866088 -2.051262 -4.159296 108 1 0 3.078420 -0.291118 -4.213906 109 1 0 1.521617 -0.983439 -3.693892 110 6 0 0.930371 -2.639948 2.287069 111 1 0 0.743052 -1.574116 2.443100 112 6 0 -0.372605 -3.392698 2.636201 113 1 0 -1.169459 -3.157484 1.923181 114 1 0 -0.705426 -3.096246 3.637938 115 1 0 -0.221540 -4.479204 2.638369 116 6 0 2.071400 -3.051094 3.245005 117 1 0 2.337163 -4.104440 3.087740 118 1 0 1.756625 -2.920075 4.288646 119 1 0 2.962631 -2.436981 3.068523 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0744204 0.0451656 0.0385383 Leave Link 202 at Wed Mar 8 13:56:20 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9582.2501854742 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= -0.3499639477 Hartrees. Nuclear repulsion after empirical dispersion term = 9581.9002215265 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 13:56:20 2017, MaxMem= 2147483648 cpu: 0.5 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135165 LenP2D= 280900. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 4.01D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.61D-07 NDBF= 7214 NBFD= 7214 NRank= 7150 NBFDU= 7150 S*AI*S= 14.7106472010 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= 1538 1542 1547 1548 1548 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 14:05:55 2017, MaxMem= 2147483648 cpu: 3156.1 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 14:05:56 2017, MaxMem= 2147483648 cpu: 5.1 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999848 -0.002267 -0.002714 -0.017053 Ang= -2.00 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.78161705015 Leave Link 401 at Wed Mar 8 14:06:42 2017, MaxMem= 2147483648 cpu: 256.3 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.57963410717 DIIS: error= 3.63D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.57963410717 IErMin= 1 ErrMin= 3.63D-03 ErrMax= 3.63D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.90D-02 BMatP= 4.90D-02 IDIUse=3 WtCom= 9.64D-01 WtEn= 3.63D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.431 Goal= None Shift= 0.000 GapD= 0.431 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.38D-04 MaxDP=1.80D-02 OVMax= 3.22D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.38D-04 CP: 9.97D-01 E= -6346.65338564346 Delta-E= -0.073751536285 Rises=F Damp=F DIIS: error= 3.75D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.65338564346 IErMin= 2 ErrMin= 3.75D-04 ErrMax= 3.75D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.95D-04 BMatP= 4.90D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.75D-03 Coeff-Com: 0.134D-01 0.987D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.133D-01 0.987D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.88D-05 MaxDP=6.73D-03 DE=-7.38D-02 OVMax= 1.97D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 6.80D-05 CP: 9.98D-01 9.62D-01 E= -6346.64994798292 Delta-E= 0.003437660534 Rises=F Damp=F DIIS: error= 1.18D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.65338564346 IErMin= 2 ErrMin= 3.75D-04 ErrMax= 1.18D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.51D-03 BMatP= 5.95D-04 IDIUse=3 WtCom= 2.25D-01 WtEn= 7.75D-01 Coeff-Com: -0.934D-03 0.717D+00 0.284D+00 Coeff-En: 0.000D+00 0.800D+00 0.200D+00 Coeff: -0.211D-03 0.781D+00 0.219D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.50D-05 MaxDP=3.97D-03 DE= 3.44D-03 OVMax= 1.17D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.43D-05 CP: 9.98D-01 9.78D-01 5.35D-01 E= -6346.65392202937 Delta-E= -0.003974046442 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.65392202937 IErMin= 4 ErrMin= 1.81D-04 ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-04 BMatP= 5.95D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: -0.136D-02 0.407D+00 0.726D-01 0.522D+00 Coeff-En: 0.000D+00 0.226D+00 0.000D+00 0.774D+00 Coeff: -0.136D-02 0.406D+00 0.725D-01 0.523D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.25D-05 MaxDP=1.17D-03 DE=-3.97D-03 OVMax= 3.60D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 5.95D-06 CP: 9.97D-01 9.85D-01 3.83D-01 7.86D-01 E= -6346.65407804388 Delta-E= -0.000156014514 Rises=F Damp=F DIIS: error= 7.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.65407804388 IErMin= 5 ErrMin= 7.99D-05 ErrMax= 7.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-05 BMatP= 1.46D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.719D-03 0.183D+00 0.136D-01 0.348D+00 0.456D+00 Coeff: -0.719D-03 0.183D+00 0.136D-01 0.348D+00 0.456D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.28D-06 MaxDP=3.31D-04 DE=-1.56D-04 OVMax= 1.13D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.65507963878 Delta-E= -0.001001594897 Rises=F Damp=F DIIS: error= 3.55D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65507963878 IErMin= 1 ErrMin= 3.55D-05 ErrMax= 3.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.28D-06 MaxDP=3.31D-04 DE=-1.00D-03 OVMax= 1.83D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 1.00D+00 E= -6346.65507109583 Delta-E= 0.000008542946 Rises=F Damp=F DIIS: error= 8.57D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.65507963878 IErMin= 1 ErrMin= 3.55D-05 ErrMax= 8.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-05 BMatP= 1.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.587D+00 0.413D+00 Coeff: 0.587D+00 0.413D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.39D-06 MaxDP=8.10D-04 DE= 8.54D-06 OVMax= 1.66D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 5.26D-06 CP: 1.00D+00 9.48D-01 E= -6346.65507963865 Delta-E= -0.000008542822 Rises=F Damp=F DIIS: error= 6.53D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -6346.65507963878 IErMin= 1 ErrMin= 3.55D-05 ErrMax= 6.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.78D-06 BMatP= 1.03D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.348D-01 0.422D+00 0.544D+00 Coeff: 0.348D-01 0.422D+00 0.544D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.64D-06 MaxDP=3.12D-04 DE=-8.54D-06 OVMax= 8.43D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.63D-06 CP: 1.00D+00 9.74D-01 6.21D-01 E= -6346.65509051909 Delta-E= -0.000010880438 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.65509051909 IErMin= 4 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.29D-07 BMatP= 9.78D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.333D-02 0.270D+00 0.371D+00 0.362D+00 Coeff: -0.333D-02 0.270D+00 0.371D+00 0.362D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=7.58D-07 MaxDP=1.27D-04 DE=-1.09D-05 OVMax= 2.47D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.76D-07 CP: 1.00D+00 9.77D-01 6.48D-01 7.14D-01 E= -6346.65509114649 Delta-E= -0.000000627400 Rises=F Damp=F DIIS: error= 4.50D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.65509114649 IErMin= 5 ErrMin= 4.50D-06 ErrMax= 4.50D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.11D-08 BMatP= 6.29D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.541D-02 0.149D+00 0.208D+00 0.259D+00 0.389D+00 Coeff: -0.541D-02 0.149D+00 0.208D+00 0.259D+00 0.389D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.54D-07 MaxDP=5.29D-05 DE=-6.27D-07 OVMax= 6.91D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.30D-07 CP: 1.00D+00 9.80D-01 6.36D-01 6.86D-01 6.64D-01 E= -6346.65509121280 Delta-E= -0.000000066309 Rises=F Damp=F DIIS: error= 1.72D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.65509121280 IErMin= 6 ErrMin= 1.72D-06 ErrMax= 1.72D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.96D-09 BMatP= 6.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.307D-02 0.677D-01 0.944D-01 0.133D+00 0.270D+00 0.438D+00 Coeff: -0.307D-02 0.677D-01 0.944D-01 0.133D+00 0.270D+00 0.438D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=9.89D-08 MaxDP=2.67D-05 DE=-6.63D-08 OVMax= 2.84D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.10D-08 CP: 1.00D+00 9.81D-01 6.31D-01 6.55D-01 6.31D-01 CP: 7.91D-01 E= -6346.65509121966 Delta-E= -0.000000006859 Rises=F Damp=F DIIS: error= 4.10D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.65509121966 IErMin= 7 ErrMin= 4.10D-07 ErrMax= 4.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-10 BMatP= 5.96D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.212D-01 0.297D-01 0.459D-01 0.116D+00 0.303D+00 Coeff-Com: 0.486D+00 Coeff: -0.115D-02 0.212D-01 0.297D-01 0.459D-01 0.116D+00 0.303D+00 Coeff: 0.486D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.44D-08 MaxDP=3.89D-06 DE=-6.86D-09 OVMax= 9.14D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.15D-08 CP: 1.00D+00 9.81D-01 6.32D-01 6.57D-01 6.34D-01 CP: 8.09D-01 6.35D-01 E= -6346.65509121991 Delta-E= -0.000000000253 Rises=F Damp=F DIIS: error= 2.41D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.65509121991 IErMin= 8 ErrMin= 2.41D-07 ErrMax= 2.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 8.40D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.494D-03 0.794D-02 0.112D-01 0.190D-01 0.548D-01 0.171D+00 Coeff-Com: 0.347D+00 0.390D+00 Coeff: -0.494D-03 0.794D-02 0.112D-01 0.190D-01 0.548D-01 0.171D+00 Coeff: 0.347D+00 0.390D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=1.30D-06 DE=-2.53D-10 OVMax= 5.00D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 9.07D-09 CP: 1.00D+00 9.81D-01 6.32D-01 6.57D-01 6.38D-01 CP: 8.05D-01 6.75D-01 7.69D-01 E= -6346.65509122072 Delta-E= -0.000000000804 Rises=F Damp=F DIIS: error= 1.05D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.65509122072 IErMin= 9 ErrMin= 1.05D-07 ErrMax= 1.05D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.86D-11 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-03 0.211D-02 0.303D-02 0.596D-02 0.197D-01 0.717D-01 Coeff-Com: 0.170D+00 0.296D+00 0.431D+00 Coeff: -0.170D-03 0.211D-02 0.303D-02 0.596D-02 0.197D-01 0.717D-01 Coeff: 0.170D+00 0.296D+00 0.431D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.20D-09 MaxDP=7.04D-07 DE=-8.04D-10 OVMax= 1.91D-06 SCF Done: E(RB97D) = -6346.65509122 A.U. after 14 cycles NFock= 14 Conv=0.52D-08 -V/T= 2.0027 KE= 6.329830897110D+03 PE=-3.420622975111D+04 EE= 1.194784354125D+04 Leave Link 502 at Wed Mar 8 14:18:05 2017, MaxMem= 2147483648 cpu: 3818.1 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135165 LenP2D= 280900. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 14:18:15 2017, MaxMem= 2147483648 cpu: 54.6 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 14:18:15 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 14:19:57 2017, MaxMem= 2147483648 cpu: 571.6 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 5.60874145D-02-6.17286905D-02-5.14641793D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000439922 -0.000461466 -0.004624100 2 33 0.001476917 -0.003029149 0.003144291 3 33 -0.000225331 0.003035139 -0.000389029 4 6 -0.001880028 0.000613792 -0.000929888 5 6 0.000586831 0.000681184 0.000295441 6 6 0.000788854 -0.001330361 -0.000167980 7 1 -0.000281018 0.000969486 0.000595848 8 6 -0.000791486 -0.001920845 -0.001051345 9 1 0.000613321 0.001078398 0.000239920 10 6 -0.001771862 0.001474592 0.000805139 11 1 0.000716943 0.000618726 -0.000061632 12 6 -0.000022504 -0.000023275 -0.001568769 13 6 -0.001164753 -0.000309962 -0.001029424 14 1 0.001025993 0.001264306 0.000236927 15 6 -0.001685462 0.001247104 -0.001698350 16 1 0.000118573 -0.001007071 -0.000014773 17 1 0.000827552 -0.000024108 0.000310636 18 1 0.000441298 -0.000823682 0.000141413 19 6 0.000056745 0.000837276 0.002839870 20 1 -0.000102797 -0.000430801 -0.000430950 21 1 0.000543216 0.000093228 -0.000515354 22 1 -0.000452584 0.000148318 -0.000590678 23 6 -0.000360424 -0.001916471 0.000844122 24 1 -0.000345741 0.001022892 -0.000057235 25 6 0.003455445 -0.000848045 -0.000403115 26 1 -0.000699407 0.000185132 -0.000000843 27 1 -0.000526123 0.000578297 0.000044456 28 1 -0.000859826 -0.000290381 0.000676607 29 6 0.000094560 0.000321022 -0.002372859 30 1 -0.000095329 -0.000398661 0.000517929 31 1 -0.000332831 0.000227028 0.000567856 32 1 0.000403176 -0.000038223 0.000136511 33 6 0.000193753 0.000377230 -0.001202463 34 6 -0.001180373 0.000801068 0.000357221 35 6 -0.000569921 -0.001102796 -0.001058301 36 1 0.000579753 0.000183084 0.001036190 37 6 -0.001400838 0.001074993 -0.000726498 38 1 0.000919177 -0.000652887 0.000504588 39 6 0.000089495 0.001850008 0.001319659 40 1 0.000234864 -0.001172675 0.000580903 41 6 0.001908163 -0.000869773 -0.000111586 42 6 0.000494446 -0.000906180 0.000872450 43 1 0.000659246 -0.001142264 0.001236367 44 6 0.002089327 0.001676698 0.000050618 45 1 -0.000068810 -0.000367283 0.000570010 46 1 -0.000284520 -0.000630782 -0.000185328 47 1 -0.000664278 -0.000140164 -0.000417049 48 6 -0.000331860 0.001044847 0.002826837 49 1 -0.000353305 -0.000172609 -0.000743767 50 1 0.000174623 -0.000616026 -0.000462555 51 1 0.000474447 0.000286100 -0.000279611 52 6 -0.002243253 0.001990376 -0.000617579 53 1 0.000862803 0.000233617 0.001216188 54 6 -0.000127857 -0.004454973 0.000089445 55 1 -0.001852051 -0.001328265 0.006453395 56 1 0.000265763 0.000088791 0.000732283 57 1 -0.000324828 0.000924825 -0.000056647 58 6 0.001840494 -0.000761672 -0.001441739 59 1 -0.000510043 0.000556972 0.000157375 60 1 -0.000001776 -0.000061524 0.000611440 61 1 -0.000602923 -0.000173954 -0.000000991 62 6 0.001658391 -0.001121052 -0.000328931 63 6 0.000260550 0.000005598 0.000213148 64 6 -0.001140536 0.001081194 -0.000860662 65 1 0.000389473 -0.000917525 0.000778486 66 6 0.001180315 0.000859853 -0.001522945 67 1 -0.000820886 -0.000391781 0.001178764 68 6 0.001659172 -0.000504481 0.001668252 69 1 -0.000501340 -0.000745434 0.000379647 70 6 -0.000468182 -0.000643007 -0.000093627 71 6 0.001263717 -0.000203266 -0.001686848 72 1 -0.000255325 -0.001651129 -0.000277569 73 6 0.002517759 -0.000348684 -0.002773430 74 1 0.000209250 0.002063696 -0.003772754 75 1 -0.000069298 0.000279991 0.000125203 76 1 -0.000170579 0.000555437 -0.000757794 77 6 -0.000732901 0.000710695 0.003355237 78 1 0.000430901 -0.000056582 -0.000693772 79 1 -0.000570242 -0.000161739 -0.000424148 80 1 0.000217898 -0.000820216 -0.000205338 81 6 0.001015167 0.002976196 0.000123308 82 1 0.000260880 -0.000507236 0.000072638 83 6 -0.004072835 -0.000072159 -0.001612056 84 1 0.000557450 -0.000243731 -0.000362900 85 1 0.000384970 -0.000135116 0.000548240 86 1 0.000862754 0.000819113 0.000277000 87 6 0.000127555 -0.001835979 -0.001989070 88 1 0.000054716 0.000707121 0.000149369 89 1 0.000359357 0.000573082 0.000582534 90 1 -0.000313419 -0.000088123 0.000378399 91 6 0.001186662 -0.001854612 -0.000261875 92 6 0.001974707 0.001117517 0.001088167 93 6 0.000055824 0.000810371 -0.001812249 94 1 -0.000481451 0.000636536 0.000558926 95 6 0.000754539 -0.001946222 0.000594080 96 1 -0.000629075 0.001008140 -0.000052078 97 6 -0.000390484 -0.002010834 0.001500643 98 1 0.000173498 0.001060051 -0.000643277 99 6 -0.001520291 0.001167961 -0.001380278 100 6 -0.000249735 -0.001142756 0.000561978 101 1 -0.001281574 0.001553950 0.000137479 102 6 -0.002305019 -0.000684835 0.000190963 103 1 0.000526158 0.000368263 -0.000058675 104 1 0.000379468 0.000317020 -0.000354620 105 1 0.000714396 -0.000353272 -0.000046880 106 6 -0.000851195 0.001023606 0.003334406 107 1 0.000513895 -0.000435339 -0.000551412 108 1 0.000196625 0.000260867 -0.000661794 109 1 -0.000670998 -0.000128346 -0.000273103 110 6 0.000249444 -0.001724763 0.000492872 111 1 -0.001568551 -0.000214820 0.000644065 112 6 0.000916498 0.002828798 -0.002510315 113 1 -0.000509365 0.000576354 -0.000390352 114 1 -0.000119012 0.000153664 0.000687973 115 1 -0.000048198 -0.000586262 0.000631489 116 6 -0.001374708 0.000417489 -0.001867761 117 1 0.000442250 -0.000490016 0.000426465 118 1 0.000035204 0.000375836 0.000539783 119 1 0.000204038 -0.000367283 0.000205506 ------------------------------------------------------------------- Cartesian Forces: Max 0.006453395 RMS 0.001160831 Leave Link 716 at Wed Mar 8 14:19:57 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.044039215 RMS 0.004051863 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 = .40519D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 9 8 DE= 1.45D-03 DEPred=-5.09D-03 R=-2.84D-01 Trust test=-2.84D-01 RLast= 2.64D-01 DXMaxT set to 6.31D-02 ITU= -1 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57362. Iteration 1 RMS(Cart)= 0.11307475 RMS(Int)= 0.00078393 Iteration 2 RMS(Cart)= 0.00353620 RMS(Int)= 0.00000796 Iteration 3 RMS(Cart)= 0.00000266 RMS(Int)= 0.00000792 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000792 ITry= 1 IFail=0 DXMaxC= 4.83D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.10866 0.00942 -0.02101 0.00000 -0.02101 5.08765 R2 5.11549 -0.00080 -0.02036 0.00000 -0.02036 5.09513 R3 3.79652 -0.00080 -0.00691 0.00000 -0.00691 3.78960 R4 3.86759 -0.00965 -0.00901 0.00000 -0.00901 3.85858 R5 3.80310 0.00629 -0.00544 0.00000 -0.00544 3.79766 R6 3.87062 -0.00355 -0.01075 0.00000 -0.01075 3.85987 R7 2.68092 -0.00149 -0.00111 0.00000 -0.00111 2.67981 R8 2.69471 -0.00098 -0.00237 0.00000 -0.00237 2.69234 R9 2.65284 0.00042 0.00167 0.00000 0.00167 2.65451 R10 2.89040 -0.00030 -0.00111 0.00000 -0.00111 2.88929 R11 2.06042 -0.00109 0.00495 0.00000 0.00495 2.06537 R12 2.62559 0.00107 0.00370 0.00000 0.00370 2.62929 R13 2.06181 -0.00125 0.00480 0.00000 0.00480 2.06661 R14 2.63102 0.00154 0.00323 0.00000 0.00323 2.63425 R15 2.05761 -0.00074 0.00547 0.00000 0.00547 2.06308 R16 2.64899 -0.00084 0.00172 0.00000 0.00172 2.65071 R17 2.89761 -0.00134 -0.00166 0.00000 -0.00166 2.89594 R18 2.06538 0.00159 -0.00179 0.00000 -0.00179 2.06359 R19 2.91800 -0.00051 0.00219 0.00000 0.00219 2.92020 R20 2.91850 -0.00138 0.00111 0.00000 0.00111 2.91961 R21 2.07191 -0.00028 0.00012 0.00000 0.00012 2.07203 R22 2.07094 0.00076 0.00002 0.00000 0.00002 2.07096 R23 2.07224 0.00059 -0.00015 0.00000 -0.00015 2.07209 R24 2.07412 0.00052 -0.00029 0.00000 -0.00029 2.07383 R25 2.07420 0.00062 -0.00037 0.00000 -0.00037 2.07382 R26 2.07198 0.00064 -0.00023 0.00000 -0.00023 2.07175 R27 2.06540 0.00070 -0.00118 0.00000 -0.00118 2.06423 R28 2.91551 -0.00140 0.00106 0.00000 0.00106 2.91656 R29 2.92375 -0.00114 0.00007 0.00000 0.00007 2.92382 R30 2.07203 0.00009 0.00026 0.00000 0.00026 2.07229 R31 2.07208 0.00072 -0.00007 0.00000 -0.00007 2.07201 R32 2.07177 0.00097 -0.00004 0.00000 -0.00004 2.07173 R33 2.07433 0.00059 -0.00030 0.00000 -0.00030 2.07402 R34 2.07540 0.00052 -0.00040 0.00000 -0.00040 2.07500 R35 2.07175 0.00042 0.00016 0.00000 0.00016 2.07191 R36 2.70742 -0.00681 -0.00149 0.00000 -0.00149 2.70593 R37 2.70683 -0.00546 -0.00209 0.00000 -0.00209 2.70474 R38 2.65743 0.00083 0.00224 0.00000 0.00224 2.65967 R39 2.88716 -0.00020 -0.00217 0.00000 -0.00217 2.88499 R40 2.05984 -0.00118 0.00512 0.00000 0.00512 2.06496 R41 2.62032 0.00484 0.00340 0.00000 0.00340 2.62372 R42 2.06144 -0.00116 0.00481 0.00000 0.00481 2.06626 R43 2.63330 0.00382 0.00382 0.00000 0.00382 2.63711 R44 2.05731 -0.00101 0.00537 0.00000 0.00537 2.06269 R45 2.64243 -0.00145 0.00157 0.00000 0.00157 2.64400 R46 2.89325 0.00402 -0.00134 0.00000 -0.00134 2.89191 R47 2.06172 0.00175 -0.00108 0.00000 -0.00108 2.06063 R48 2.91852 -0.00121 0.00231 0.00000 0.00231 2.92083 R49 2.92217 -0.00127 0.00034 0.00000 0.00034 2.92251 R50 2.06292 0.00054 0.00143 0.00000 0.00143 2.06435 R51 2.07254 0.00065 -0.00019 0.00000 -0.00019 2.07235 R52 2.07494 0.00059 -0.00048 0.00000 -0.00048 2.07446 R53 2.07196 0.00061 0.00003 0.00000 0.00003 2.07199 R54 2.07289 0.00073 -0.00031 0.00000 -0.00031 2.07259 R55 2.07254 0.00056 -0.00047 0.00000 -0.00047 2.07207 R56 2.06497 0.00084 -0.00130 0.00000 -0.00130 2.06367 R57 2.91454 -0.00577 0.00159 0.00000 0.00159 2.91613 R58 2.91993 -0.00100 0.00108 0.00000 0.00108 2.92101 R59 2.06976 -0.00576 0.00057 0.00000 0.00057 2.07033 R60 2.07174 0.00077 -0.00006 0.00000 -0.00006 2.07168 R61 2.07161 0.00089 -0.00005 0.00000 -0.00005 2.07156 R62 2.07451 0.00066 -0.00036 0.00000 -0.00036 2.07415 R63 2.07489 0.00049 -0.00034 0.00000 -0.00034 2.07454 R64 2.07050 0.00037 0.00041 0.00000 0.00041 2.07091 R65 2.68139 0.00614 -0.00042 0.00000 -0.00042 2.68097 R66 2.69693 0.00096 -0.00117 0.00000 -0.00117 2.69576 R67 2.65455 0.00102 0.00203 0.00000 0.00203 2.65658 R68 2.88885 -0.00099 -0.00186 0.00000 -0.00186 2.88699 R69 2.06062 -0.00121 0.00506 0.00000 0.00506 2.06568 R70 2.62414 -0.00059 0.00356 0.00000 0.00356 2.62770 R71 2.06203 -0.00132 0.00493 0.00000 0.00493 2.06697 R72 2.63320 -0.00155 0.00297 0.00000 0.00298 2.63617 R73 2.05687 -0.00057 0.00557 0.00000 0.00557 2.06244 R74 2.64798 -0.00205 0.00138 0.00000 0.00138 2.64936 R75 2.90045 -0.00267 -0.00186 0.00000 -0.00186 2.89859 R76 2.06480 0.00092 -0.00195 0.00000 -0.00195 2.06285 R77 2.91935 0.00077 0.00201 0.00000 0.00201 2.92137 R78 2.92162 -0.00162 0.00212 0.00000 0.00212 2.92374 R79 2.07118 -0.00244 0.00030 0.00000 0.00030 2.07148 R80 2.07149 0.00000 0.00004 0.00000 0.00004 2.07154 R81 2.07231 0.00082 -0.00011 0.00000 -0.00011 2.07220 R82 2.07380 0.00060 -0.00027 0.00000 -0.00027 2.07353 R83 2.07424 0.00066 -0.00047 0.00000 -0.00047 2.07378 R84 2.07163 0.00082 -0.00022 0.00000 -0.00022 2.07141 R85 2.06919 0.00042 -0.00216 0.00000 -0.00216 2.06703 R86 2.91883 -0.00226 0.00256 0.00000 0.00256 2.92139 R87 2.92930 -0.00108 0.00073 0.00000 0.00073 2.93003 R88 2.07096 0.00060 0.00026 0.00000 0.00026 2.07123 R89 2.07195 0.00063 -0.00004 0.00000 -0.00004 2.07191 R90 2.07215 0.00109 -0.00018 0.00000 -0.00018 2.07197 R91 2.07400 0.00069 -0.00037 0.00000 -0.00037 2.07363 R92 2.07527 0.00035 -0.00037 0.00000 -0.00037 2.07490 R93 2.07067 0.00034 -0.00002 0.00000 -0.00002 2.07065 R94 2.71875 -0.00538 -0.00153 0.00000 -0.00154 2.71721 R95 2.71133 -0.00368 0.00014 0.00000 0.00013 2.71146 R96 2.65871 -0.00066 0.00192 0.00000 0.00192 2.66063 R97 2.89113 -0.00181 -0.00045 0.00000 -0.00045 2.89068 R98 2.05824 -0.00089 0.00530 0.00000 0.00530 2.06354 R99 2.61884 0.00264 0.00292 0.00000 0.00293 2.62177 R100 2.06150 -0.00118 0.00486 0.00000 0.00486 2.06636 R101 2.63254 0.00176 0.00362 0.00000 0.00363 2.63617 R102 2.05778 -0.00114 0.00555 0.00000 0.00555 2.06333 R103 2.64125 0.00086 0.00149 0.00000 0.00149 2.64273 R104 2.89087 0.00000 -0.00231 0.00000 -0.00231 2.88856 R105 2.06005 0.00202 -0.00136 0.00000 -0.00136 2.05870 R106 2.91843 -0.00075 0.00240 0.00000 0.00240 2.92083 R107 2.92107 -0.00177 0.00005 0.00000 0.00005 2.92112 R108 2.06140 0.00025 0.00130 0.00000 0.00130 2.06270 R109 2.07262 0.00050 -0.00010 0.00000 -0.00010 2.07252 R110 2.07436 0.00073 -0.00042 0.00000 -0.00042 2.07394 R111 2.07209 0.00076 0.00008 0.00000 0.00008 2.07216 R112 2.07268 0.00068 -0.00028 0.00000 -0.00028 2.07241 R113 2.07234 0.00065 -0.00030 0.00000 -0.00030 2.07204 R114 2.06615 0.00077 -0.00171 0.00000 -0.00171 2.06444 R115 2.91917 -0.00304 0.00021 0.00000 0.00021 2.91937 R116 2.92061 -0.00093 -0.00019 0.00000 -0.00019 2.92042 R117 2.06897 0.00034 0.00042 0.00000 0.00042 2.06939 R118 2.07193 0.00067 -0.00017 0.00000 -0.00017 2.07176 R119 2.07295 0.00058 0.00002 0.00000 0.00002 2.07298 R120 2.07431 0.00071 -0.00032 0.00000 -0.00032 2.07400 R121 2.07477 0.00057 -0.00029 0.00000 -0.00029 2.07448 R122 2.07231 -0.00030 0.00008 0.00000 0.00008 2.07239 A1 1.51249 0.03890 0.00574 0.00000 0.00574 1.51823 A2 1.94475 -0.01787 -0.00063 0.00000 -0.00062 1.94413 A3 1.28342 0.01186 0.00563 0.00000 0.00563 1.28905 A4 1.83123 0.00095 0.00297 0.00000 0.00297 1.83421 A5 1.92548 -0.00543 -0.00424 0.00000 -0.00425 1.92123 A6 1.25011 0.00576 -0.00439 0.00000 -0.00441 1.24571 A7 1.84421 -0.01615 0.00754 0.00000 0.00754 1.85176 A8 2.13154 -0.00279 0.00210 0.00000 0.00211 2.13364 A9 2.05696 0.00218 -0.00397 0.00000 -0.00397 2.05299 A10 2.08806 0.00071 0.00098 0.00000 0.00099 2.08905 A11 2.07632 0.00012 0.00123 0.00000 0.00122 2.07754 A12 2.16800 -0.00217 -0.00196 0.00000 -0.00196 2.16604 A13 2.03883 0.00205 0.00072 0.00000 0.00072 2.03956 A14 2.07887 0.00006 0.00136 0.00000 0.00136 2.08023 A15 2.11957 -0.00051 -0.00252 0.00000 -0.00252 2.11705 A16 2.08471 0.00045 0.00117 0.00000 0.00117 2.08588 A17 2.09986 0.00018 -0.00093 0.00000 -0.00093 2.09892 A18 2.08437 -0.00024 0.00103 0.00000 0.00104 2.08541 A19 2.09891 0.00006 -0.00008 0.00000 -0.00008 2.09883 A20 2.07482 0.00082 0.00318 0.00000 0.00318 2.07800 A21 2.11936 -0.00041 -0.00190 0.00000 -0.00190 2.11746 A22 2.08899 -0.00041 -0.00127 0.00000 -0.00127 2.08772 A23 2.07471 0.00036 0.00101 0.00000 0.00101 2.07572 A24 2.13256 0.00065 -0.00123 0.00000 -0.00123 2.13133 A25 2.07402 -0.00103 0.00019 0.00000 0.00019 2.07421 A26 1.89585 -0.00028 -0.00387 0.00000 -0.00387 1.89198 A27 1.95317 0.00068 -0.00099 0.00000 -0.00100 1.95217 A28 1.94344 0.00018 0.00085 0.00000 0.00085 1.94428 A29 1.85385 0.00046 0.00534 0.00000 0.00534 1.85919 A30 1.88107 -0.00011 -0.00061 0.00000 -0.00061 1.88046 A31 1.93244 -0.00095 -0.00059 0.00000 -0.00059 1.93185 A32 1.93068 0.00105 -0.00485 0.00000 -0.00484 1.92584 A33 1.90958 0.00015 -0.00161 0.00000 -0.00161 1.90798 A34 1.93741 0.00066 -0.00714 0.00000 -0.00713 1.93028 A35 1.89898 -0.00056 0.00428 0.00000 0.00428 1.90326 A36 1.89110 -0.00084 0.00499 0.00000 0.00500 1.89611 A37 1.89530 -0.00051 0.00467 0.00000 0.00468 1.89997 A38 1.92449 0.00032 -0.00357 0.00000 -0.00357 1.92092 A39 1.92035 0.00049 -0.00384 0.00000 -0.00383 1.91652 A40 1.93538 0.00013 -0.00557 0.00000 -0.00556 1.92982 A41 1.89889 -0.00031 0.00359 0.00000 0.00360 1.90249 A42 1.89045 -0.00038 0.00531 0.00000 0.00531 1.89576 A43 1.89344 -0.00029 0.00441 0.00000 0.00442 1.89786 A44 1.88848 0.00049 -0.00056 0.00000 -0.00057 1.88792 A45 2.01144 -0.00020 -0.00556 0.00000 -0.00557 2.00587 A46 1.90031 -0.00021 -0.00021 0.00000 -0.00021 1.90010 A47 1.85699 -0.00012 0.00647 0.00000 0.00647 1.86346 A48 1.88174 -0.00023 -0.00072 0.00000 -0.00071 1.88102 A49 1.92030 0.00026 0.00091 0.00000 0.00091 1.92122 A50 1.94265 0.00095 -0.00784 0.00000 -0.00782 1.93483 A51 1.90351 0.00010 0.00020 0.00000 0.00020 1.90371 A52 1.94848 0.00028 -0.00887 0.00000 -0.00885 1.93963 A53 1.89456 -0.00057 0.00481 0.00000 0.00481 1.89937 A54 1.89163 -0.00041 0.00413 0.00000 0.00418 1.89581 A55 1.88129 -0.00042 0.00825 0.00000 0.00825 1.88953 A56 1.91730 0.00026 -0.00201 0.00000 -0.00200 1.91529 A57 1.92495 0.00053 -0.00449 0.00000 -0.00448 1.92047 A58 1.93177 -0.00010 -0.00452 0.00000 -0.00451 1.92726 A59 1.89699 -0.00039 0.00418 0.00000 0.00418 1.90118 A60 1.89682 -0.00019 0.00354 0.00000 0.00355 1.90036 A61 1.89534 -0.00013 0.00355 0.00000 0.00356 1.89890 A62 2.19787 0.01128 0.00236 0.00000 0.00237 2.20023 A63 2.00814 -0.01914 -0.00463 0.00000 -0.00463 2.00351 A64 2.07667 0.00791 0.00203 0.00000 0.00204 2.07871 A65 2.07402 -0.00389 -0.00020 0.00000 -0.00020 2.07382 A66 2.18347 -0.00427 0.00182 0.00000 0.00182 2.18529 A67 2.02533 0.00820 -0.00158 0.00000 -0.00158 2.02375 A68 2.07354 0.00029 0.00055 0.00000 0.00055 2.07409 A69 2.12583 -0.00100 -0.00088 0.00000 -0.00088 2.12495 A70 2.08381 0.00071 0.00034 0.00000 0.00034 2.08415 A71 2.10066 -0.00059 -0.00034 0.00000 -0.00034 2.10032 A72 2.08429 0.00124 -0.00035 0.00000 -0.00035 2.08394 A73 2.09823 -0.00064 0.00069 0.00000 0.00069 2.09893 A74 2.07567 0.00261 0.00223 0.00000 0.00223 2.07790 A75 2.12132 -0.00355 -0.00110 0.00000 -0.00110 2.12022 A76 2.08619 0.00094 -0.00113 0.00000 -0.00113 2.08506 A77 2.08220 -0.00049 0.00037 0.00000 0.00037 2.08257 A78 2.13388 -0.01123 -0.00199 0.00000 -0.00199 2.13189 A79 2.06573 0.01148 0.00179 0.00000 0.00179 2.06752 A80 1.89199 0.00010 -0.00124 0.00000 -0.00124 1.89075 A81 1.93704 0.00036 0.00008 0.00000 0.00008 1.93712 A82 1.96958 -0.00073 -0.00067 0.00000 -0.00067 1.96891 A83 1.87560 -0.00040 0.00090 0.00000 0.00090 1.87651 A84 1.87329 0.00010 0.00171 0.00000 0.00171 1.87500 A85 1.91274 0.00056 -0.00065 0.00000 -0.00065 1.91209 A86 1.93723 -0.00012 -0.00553 0.00000 -0.00553 1.93170 A87 1.91800 0.00026 -0.00318 0.00000 -0.00317 1.91483 A88 1.91843 0.00069 -0.00313 0.00000 -0.00312 1.91531 A89 1.89214 -0.00027 0.00511 0.00000 0.00512 1.89726 A90 1.89883 -0.00010 0.00317 0.00000 0.00318 1.90202 A91 1.89853 -0.00049 0.00382 0.00000 0.00382 1.90236 A92 1.94356 0.00042 -0.00799 0.00000 -0.00798 1.93558 A93 1.90774 0.00027 -0.00100 0.00000 -0.00100 1.90674 A94 1.93721 0.00023 -0.00585 0.00000 -0.00583 1.93138 A95 1.88722 -0.00047 0.00644 0.00000 0.00644 1.89366 A96 1.89029 -0.00024 0.00443 0.00000 0.00445 1.89475 A97 1.89655 -0.00025 0.00447 0.00000 0.00447 1.90103 A98 1.88266 -0.00074 -0.00022 0.00000 -0.00022 1.88243 A99 1.99285 0.00981 -0.00545 0.00000 -0.00545 1.98740 A100 1.90876 -0.00550 0.00037 0.00000 0.00037 1.90913 A101 1.85813 -0.00250 0.00519 0.00000 0.00519 1.86332 A102 1.87796 0.00186 0.00024 0.00000 0.00024 1.87820 A103 1.93864 -0.00308 0.00026 0.00000 0.00026 1.93890 A104 1.93414 -0.00084 -0.00662 0.00000 -0.00660 1.92754 A105 1.90457 -0.00070 -0.00028 0.00000 -0.00028 1.90429 A106 1.95451 0.00127 -0.00997 0.00000 -0.00995 1.94457 A107 1.89478 -0.00065 0.00531 0.00000 0.00531 1.90009 A108 1.89092 0.00108 0.00480 0.00000 0.00485 1.89576 A109 1.88336 -0.00019 0.00739 0.00000 0.00739 1.89075 A110 1.92324 0.00025 -0.00323 0.00000 -0.00323 1.92002 A111 1.92414 0.00027 -0.00423 0.00000 -0.00423 1.91991 A112 1.92671 0.00036 -0.00421 0.00000 -0.00420 1.92251 A113 1.89664 -0.00030 0.00405 0.00000 0.00405 1.90070 A114 1.89681 -0.00034 0.00391 0.00000 0.00392 1.90073 A115 1.89563 -0.00026 0.00397 0.00000 0.00398 1.89961 A116 2.12321 0.01687 -0.00074 0.00000 -0.00072 2.12248 A117 2.06621 -0.01157 -0.00177 0.00000 -0.00176 2.06446 A118 2.08933 -0.00475 0.00160 0.00000 0.00160 2.09094 A119 2.07450 -0.00065 -0.00017 0.00000 -0.00017 2.07433 A120 2.17281 0.01080 0.00059 0.00000 0.00059 2.17340 A121 2.03587 -0.01017 -0.00043 0.00000 -0.00043 2.03544 A122 2.07787 -0.00144 0.00119 0.00000 0.00119 2.07905 A123 2.12018 0.00229 -0.00171 0.00000 -0.00171 2.11847 A124 2.08511 -0.00085 0.00053 0.00000 0.00053 2.08564 A125 2.10021 0.00057 -0.00064 0.00000 -0.00064 2.09957 A126 2.08497 -0.00101 0.00116 0.00000 0.00116 2.08613 A127 2.09797 0.00044 -0.00051 0.00000 -0.00051 2.09746 A128 2.07390 0.00089 0.00346 0.00000 0.00346 2.07736 A129 2.11895 -0.00018 -0.00197 0.00000 -0.00197 2.11698 A130 2.09032 -0.00072 -0.00148 0.00000 -0.00148 2.08885 A131 2.07348 0.00441 0.00066 0.00000 0.00066 2.07414 A132 2.12211 0.00133 0.00014 0.00000 0.00014 2.12226 A133 2.08599 -0.00575 -0.00105 0.00000 -0.00105 2.08494 A134 1.89974 -0.00038 -0.00249 0.00000 -0.00249 1.89725 A135 1.95371 -0.00025 -0.00144 0.00000 -0.00144 1.95228 A136 1.94246 0.00202 -0.00164 0.00000 -0.00163 1.94083 A137 1.85749 0.00435 0.00652 0.00000 0.00651 1.86401 A138 1.88153 -0.00140 0.00143 0.00000 0.00143 1.88297 A139 1.92532 -0.00423 -0.00194 0.00000 -0.00194 1.92338 A140 1.93517 0.00390 -0.00572 0.00000 -0.00571 1.92946 A141 1.91035 -0.00001 -0.00182 0.00000 -0.00181 1.90854 A142 1.93303 -0.00069 -0.00639 0.00000 -0.00638 1.92666 A143 1.89752 -0.00090 0.00442 0.00000 0.00442 1.90194 A144 1.89081 -0.00208 0.00495 0.00000 0.00496 1.89577 A145 1.89616 -0.00031 0.00490 0.00000 0.00490 1.90106 A146 1.92135 0.00053 -0.00354 0.00000 -0.00354 1.91781 A147 1.91990 0.00030 -0.00338 0.00000 -0.00338 1.91652 A148 1.93726 0.00014 -0.00561 0.00000 -0.00561 1.93166 A149 1.89806 -0.00030 0.00346 0.00000 0.00346 1.90152 A150 1.89089 -0.00040 0.00507 0.00000 0.00508 1.89597 A151 1.89558 -0.00030 0.00432 0.00000 0.00433 1.89991 A152 1.88673 0.00069 0.00105 0.00000 0.00104 1.88778 A153 2.01714 -0.00154 -0.00742 0.00000 -0.00743 2.00972 A154 1.90316 0.00029 -0.00028 0.00000 -0.00027 1.90289 A155 1.86580 -0.00001 0.00731 0.00000 0.00731 1.87311 A156 1.88756 -0.00027 -0.00100 0.00000 -0.00099 1.88656 A157 1.89946 0.00088 0.00072 0.00000 0.00073 1.90019 A158 1.95342 0.00042 -0.00891 0.00000 -0.00889 1.94454 A159 1.90451 0.00001 -0.00045 0.00000 -0.00045 1.90407 A160 1.93749 0.00061 -0.00709 0.00000 -0.00707 1.93042 A161 1.89398 -0.00023 0.00443 0.00000 0.00444 1.89842 A162 1.88905 -0.00040 0.00500 0.00000 0.00504 1.89409 A163 1.88361 -0.00046 0.00769 0.00000 0.00769 1.89130 A164 1.91173 0.00010 -0.00106 0.00000 -0.00106 1.91067 A165 1.92335 0.00069 -0.00442 0.00000 -0.00441 1.91894 A166 1.94004 0.00027 -0.00669 0.00000 -0.00668 1.93336 A167 1.89767 -0.00055 0.00449 0.00000 0.00449 1.90215 A168 1.89659 -0.00020 0.00382 0.00000 0.00382 1.90041 A169 1.89373 -0.00034 0.00417 0.00000 0.00418 1.89792 A170 2.19803 -0.00147 0.00308 0.00000 0.00315 2.20118 A171 2.01272 -0.00204 -0.00547 0.00000 -0.00540 2.00732 A172 2.06895 0.00335 0.00018 0.00000 0.00021 2.06916 A173 2.07921 -0.00025 0.00176 0.00000 0.00174 2.08096 A174 2.16929 -0.00401 0.00093 0.00000 0.00094 2.17024 A175 2.03085 0.00434 -0.00254 0.00000 -0.00253 2.02832 A176 2.07510 0.00006 0.00074 0.00000 0.00074 2.07584 A177 2.12443 -0.00095 -0.00185 0.00000 -0.00185 2.12259 A178 2.08361 0.00090 0.00113 0.00000 0.00114 2.08474 A179 2.10140 0.00001 -0.00033 0.00000 -0.00033 2.10107 A180 2.08386 -0.00011 0.00027 0.00000 0.00028 2.08413 A181 2.09793 0.00009 0.00006 0.00000 0.00006 2.09799 A182 2.07645 0.00107 0.00135 0.00000 0.00135 2.07780 A183 2.12534 -0.00151 -0.00106 0.00000 -0.00106 2.12428 A184 2.08138 0.00044 -0.00029 0.00000 -0.00029 2.08110 A185 2.08442 -0.00055 0.00070 0.00000 0.00069 2.08511 A186 2.14681 -0.00322 -0.00027 0.00000 -0.00026 2.14656 A187 2.04973 0.00380 -0.00005 0.00000 -0.00004 2.04969 A188 1.89201 0.00012 0.00070 0.00000 0.00069 1.89270 A189 1.91159 0.00059 -0.00173 0.00000 -0.00172 1.90988 A190 1.98857 -0.00084 -0.00407 0.00000 -0.00407 1.98450 A191 1.87647 -0.00006 0.00389 0.00000 0.00389 1.88035 A192 1.87792 -0.00020 0.00347 0.00000 0.00346 1.88139 A193 1.91370 0.00041 -0.00169 0.00000 -0.00168 1.91202 A194 1.93101 0.00071 -0.00516 0.00000 -0.00515 1.92586 A195 1.92103 0.00027 -0.00391 0.00000 -0.00390 1.91713 A196 1.91676 0.00025 -0.00317 0.00000 -0.00317 1.91359 A197 1.89455 -0.00050 0.00490 0.00000 0.00491 1.89946 A198 1.89786 -0.00043 0.00376 0.00000 0.00377 1.90163 A199 1.90212 -0.00033 0.00380 0.00000 0.00380 1.90593 A200 1.94535 0.00038 -0.00862 0.00000 -0.00860 1.93675 A201 1.90674 0.00005 -0.00100 0.00000 -0.00100 1.90574 A202 1.93867 0.00026 -0.00597 0.00000 -0.00595 1.93272 A203 1.88389 -0.00039 0.00756 0.00000 0.00756 1.89145 A204 1.89212 -0.00014 0.00427 0.00000 0.00430 1.89642 A205 1.89563 -0.00020 0.00432 0.00000 0.00432 1.89995 A206 1.88908 0.00034 -0.00105 0.00000 -0.00105 1.88803 A207 1.98756 0.00061 -0.00378 0.00000 -0.00378 1.98378 A208 1.90512 -0.00081 0.00137 0.00000 0.00137 1.90648 A209 1.87367 -0.00145 0.00150 0.00000 0.00150 1.87517 A210 1.87272 0.00034 0.00164 0.00000 0.00164 1.87436 A211 1.93158 0.00094 0.00057 0.00000 0.00057 1.93216 A212 1.94124 -0.00088 -0.00754 0.00000 -0.00752 1.93372 A213 1.90793 -0.00007 -0.00105 0.00000 -0.00105 1.90688 A214 1.94651 0.00106 -0.00785 0.00000 -0.00783 1.93868 A215 1.89230 0.00017 0.00453 0.00000 0.00453 1.89683 A216 1.89052 0.00020 0.00509 0.00000 0.00513 1.89565 A217 1.88368 -0.00048 0.00746 0.00000 0.00746 1.89114 A218 1.92328 0.00008 -0.00311 0.00000 -0.00310 1.92018 A219 1.92384 0.00035 -0.00390 0.00000 -0.00390 1.91995 A220 1.92974 0.00029 -0.00405 0.00000 -0.00404 1.92569 A221 1.89665 -0.00027 0.00396 0.00000 0.00396 1.90061 A222 1.89396 -0.00020 0.00366 0.00000 0.00367 1.89762 A223 1.89563 -0.00026 0.00371 0.00000 0.00372 1.89935 D1 -2.70609 -0.01600 -0.03194 0.00000 -0.03194 -2.73803 D2 1.83296 -0.02529 -0.03729 0.00000 -0.03729 1.79567 D3 -2.64820 -0.04404 -0.05069 0.00000 -0.05070 -2.69889 D4 1.88280 -0.02955 -0.05878 0.00000 -0.05877 1.82402 D5 0.81017 -0.00674 -0.00916 0.00000 -0.00916 0.80101 D6 -2.45547 -0.00572 -0.01700 0.00000 -0.01700 -2.47247 D7 2.16885 0.00316 -0.00211 0.00000 -0.00211 2.16674 D8 -1.09679 0.00419 -0.00995 0.00000 -0.00995 -1.10674 D9 1.27937 -0.01866 -0.00249 0.00000 -0.00250 1.27687 D10 -1.82737 -0.02050 0.00450 0.00000 0.00450 -1.82288 D11 -0.61235 -0.00169 -0.00224 0.00000 -0.00224 -0.61459 D12 2.56409 -0.00353 0.00475 0.00000 0.00476 2.56885 D13 0.84994 -0.01308 -0.00491 0.00000 -0.00491 0.84503 D14 -2.39300 -0.00718 -0.01436 0.00000 -0.01437 -2.40737 D15 2.17296 -0.01293 -0.00823 0.00000 -0.00822 2.16474 D16 -1.06997 -0.00702 -0.01769 0.00000 -0.01768 -1.08766 D17 1.20089 0.00035 -0.00503 0.00000 -0.00503 1.19586 D18 -1.84919 0.00219 0.01859 0.00000 0.01860 -1.83059 D19 -0.66092 0.00081 0.00241 0.00000 0.00240 -0.65852 D20 2.57219 0.00265 0.02604 0.00000 0.02604 2.59822 D21 3.11396 0.00093 -0.00563 0.00000 -0.00562 3.10834 D22 -0.01874 0.00033 -0.00446 0.00000 -0.00445 -0.02319 D23 0.09857 -0.00021 0.00271 0.00000 0.00271 0.10128 D24 -3.03414 -0.00081 0.00388 0.00000 0.00388 -3.03026 D25 -3.09306 -0.00039 0.00410 0.00000 0.00411 -3.08895 D26 -0.01842 -0.00078 0.00356 0.00000 0.00357 -0.01485 D27 -0.07232 0.00035 -0.00343 0.00000 -0.00343 -0.07575 D28 3.00232 -0.00005 -0.00396 0.00000 -0.00396 2.99836 D29 3.09249 0.00011 -0.00278 0.00000 -0.00278 3.08970 D30 -0.05659 0.00006 -0.00145 0.00000 -0.00145 -0.05804 D31 -0.05734 0.00064 -0.00388 0.00000 -0.00388 -0.06123 D32 3.07676 0.00060 -0.00255 0.00000 -0.00255 3.07421 D33 0.15336 0.00088 -0.00715 0.00000 -0.00715 0.14621 D34 2.19451 0.00167 -0.00361 0.00000 -0.00361 2.19090 D35 -1.91544 0.00108 -0.00449 0.00000 -0.00449 -1.91992 D36 -2.97951 0.00031 -0.00601 0.00000 -0.00601 -2.98552 D37 -0.93837 0.00110 -0.00246 0.00000 -0.00246 -0.94083 D38 1.23487 0.00050 -0.00334 0.00000 -0.00334 1.23153 D39 3.13911 0.00014 -0.00160 0.00000 -0.00161 3.13751 D40 -0.01267 0.00001 0.00106 0.00000 0.00106 -0.01161 D41 -0.00999 0.00010 -0.00027 0.00000 -0.00027 -0.01026 D42 3.12141 -0.00004 0.00240 0.00000 0.00240 3.12381 D43 -3.10744 0.00001 -0.00048 0.00000 -0.00048 -3.10791 D44 0.04013 0.00012 -0.00193 0.00000 -0.00193 0.03820 D45 0.02397 -0.00012 0.00219 0.00000 0.00219 0.02615 D46 -3.11165 -0.00001 0.00074 0.00000 0.00074 -3.11091 D47 0.00265 -0.00034 0.00307 0.00000 0.00307 0.00572 D48 -3.07426 -0.00002 0.00364 0.00000 0.00365 -3.07061 D49 -3.13292 -0.00023 0.00160 0.00000 0.00160 -3.13132 D50 0.07335 0.00009 0.00217 0.00000 0.00217 0.07553 D51 0.52491 0.00057 -0.00463 0.00000 -0.00463 0.52028 D52 2.60050 0.00065 -0.00034 0.00000 -0.00034 2.60016 D53 -1.51582 0.00068 -0.00335 0.00000 -0.00336 -1.51918 D54 -2.68361 0.00022 -0.00514 0.00000 -0.00514 -2.68874 D55 -0.60802 0.00030 -0.00084 0.00000 -0.00084 -0.60887 D56 1.55884 0.00034 -0.00386 0.00000 -0.00386 1.55498 D57 -0.99994 0.00013 0.00047 0.00000 0.00047 -0.99946 D58 -3.09172 0.00008 -0.00079 0.00000 -0.00079 -3.09251 D59 1.10005 0.00021 -0.00110 0.00000 -0.00111 1.09895 D60 1.06635 0.00046 -0.00149 0.00000 -0.00148 1.06487 D61 -1.02543 0.00040 -0.00274 0.00000 -0.00274 -1.02818 D62 -3.11685 0.00053 -0.00306 0.00000 -0.00306 -3.11991 D63 3.10390 0.00010 0.00054 0.00000 0.00055 3.10444 D64 1.01212 0.00005 -0.00072 0.00000 -0.00072 1.01140 D65 -1.07930 0.00018 -0.00103 0.00000 -0.00103 -1.08033 D66 -1.07452 -0.00022 -0.00028 0.00000 -0.00028 -1.07480 D67 3.11403 -0.00035 -0.00006 0.00000 -0.00006 3.11398 D68 1.01924 -0.00039 0.00046 0.00000 0.00046 1.01970 D69 3.13102 0.00008 0.00434 0.00000 0.00434 3.13536 D70 1.03639 -0.00005 0.00456 0.00000 0.00456 1.04095 D71 -1.05841 -0.00009 0.00508 0.00000 0.00508 -1.05333 D72 1.11033 0.00010 -0.00139 0.00000 -0.00139 1.10895 D73 -0.98429 -0.00003 -0.00117 0.00000 -0.00117 -0.98546 D74 -3.07909 -0.00008 -0.00065 0.00000 -0.00065 -3.07974 D75 -0.96184 -0.00026 -0.00139 0.00000 -0.00138 -0.96322 D76 -3.05169 -0.00021 -0.00262 0.00000 -0.00262 -3.05431 D77 1.15450 0.00008 -0.00750 0.00000 -0.00752 1.14698 D78 1.13114 0.00016 -0.00093 0.00000 -0.00091 1.13023 D79 -0.95871 0.00021 -0.00216 0.00000 -0.00215 -0.96086 D80 -3.03571 0.00050 -0.00704 0.00000 -0.00705 -3.04276 D81 -3.11818 -0.00004 0.00231 0.00000 0.00232 -3.11586 D82 1.07516 0.00001 0.00108 0.00000 0.00108 1.07624 D83 -1.00184 0.00030 -0.00380 0.00000 -0.00382 -1.00565 D84 -1.12441 0.00030 0.00075 0.00000 0.00075 -1.12366 D85 3.06815 0.00028 -0.00035 0.00000 -0.00036 3.06779 D86 0.97031 0.00017 0.00101 0.00000 0.00101 0.97132 D87 3.11374 -0.00004 0.00192 0.00000 0.00193 3.11566 D88 1.02311 -0.00006 0.00082 0.00000 0.00082 1.02393 D89 -1.07473 -0.00017 0.00219 0.00000 0.00219 -1.07254 D90 1.09542 0.00008 -0.00586 0.00000 -0.00586 1.08956 D91 -0.99521 0.00007 -0.00696 0.00000 -0.00696 -1.00217 D92 -3.09304 -0.00005 -0.00560 0.00000 -0.00560 -3.09864 D93 3.11103 0.00145 0.00478 0.00000 0.00477 3.11580 D94 -0.00001 -0.00020 0.00295 0.00000 0.00294 0.00293 D95 -0.06665 0.00288 -0.00262 0.00000 -0.00262 -0.06927 D96 3.10550 0.00123 -0.00445 0.00000 -0.00445 3.10105 D97 -3.10965 -0.00128 -0.00494 0.00000 -0.00495 -3.11459 D98 -0.02525 -0.00601 -0.00129 0.00000 -0.00129 -0.02654 D99 0.06420 -0.00311 0.00151 0.00000 0.00151 0.06571 D100 -3.13458 -0.00784 0.00515 0.00000 0.00516 -3.12942 D101 -3.11087 -0.00107 0.00021 0.00000 0.00021 -3.11066 D102 0.02697 -0.00077 0.00197 0.00000 0.00197 0.02894 D103 0.00289 0.00023 0.00193 0.00000 0.00193 0.00483 D104 3.14073 0.00053 0.00369 0.00000 0.00369 -3.13876 D105 -0.15514 0.00081 -0.00064 0.00000 -0.00064 -0.15578 D106 1.90083 0.00059 -0.00025 0.00000 -0.00025 1.90058 D107 -2.22760 0.00106 -0.00154 0.00000 -0.00154 -2.22914 D108 3.01625 -0.00061 -0.00244 0.00000 -0.00244 3.01380 D109 -1.21097 -0.00083 -0.00205 0.00000 -0.00205 -1.21302 D110 0.94379 -0.00036 -0.00334 0.00000 -0.00334 0.94045 D111 -3.12865 0.00007 0.00041 0.00000 0.00041 -3.12824 D112 0.01635 -0.00143 -0.00026 0.00000 -0.00026 0.01609 D113 0.00917 0.00037 0.00217 0.00000 0.00217 0.01134 D114 -3.12902 -0.00113 0.00151 0.00000 0.00151 -3.12751 D115 3.12263 0.00308 -0.00242 0.00000 -0.00242 3.12021 D116 -0.01921 0.00110 -0.00094 0.00000 -0.00094 -0.02015 D117 -0.01557 0.00159 -0.00308 0.00000 -0.00308 -0.01865 D118 3.12578 -0.00040 -0.00160 0.00000 -0.00160 3.12418 D119 -0.02150 0.00142 0.00035 0.00000 0.00035 -0.02115 D120 -3.10814 0.00670 -0.00304 0.00000 -0.00304 -3.11119 D121 3.11984 -0.00058 0.00184 0.00000 0.00184 3.12168 D122 0.03320 0.00470 -0.00156 0.00000 -0.00156 0.03164 D123 0.40722 0.00098 -0.00490 0.00000 -0.00490 0.40233 D124 2.46863 0.00328 -0.00186 0.00000 -0.00186 2.46677 D125 -1.63037 0.00214 -0.00526 0.00000 -0.00526 -1.63563 D126 -2.79105 -0.00408 -0.00132 0.00000 -0.00132 -2.79236 D127 -0.72964 -0.00178 0.00172 0.00000 0.00172 -0.72792 D128 1.45455 -0.00292 -0.00168 0.00000 -0.00168 1.45287 D129 -0.99315 -0.00033 0.00131 0.00000 0.00131 -0.99184 D130 -3.08598 -0.00008 0.00051 0.00000 0.00051 -3.08547 D131 1.10831 -0.00007 -0.00029 0.00000 -0.00029 1.10802 D132 1.07276 -0.00026 0.00041 0.00000 0.00041 1.07317 D133 -1.02007 -0.00001 -0.00040 0.00000 -0.00040 -1.02047 D134 -3.10896 0.00000 -0.00120 0.00000 -0.00120 -3.11016 D135 3.10302 -0.00006 0.00259 0.00000 0.00259 3.10561 D136 1.01019 0.00019 0.00178 0.00000 0.00178 1.01198 D137 -1.07870 0.00020 0.00099 0.00000 0.00098 -1.07772 D138 -1.10346 -0.00043 0.00368 0.00000 0.00369 -1.09977 D139 3.09568 -0.00028 0.00130 0.00000 0.00130 3.09698 D140 1.00402 -0.00029 0.00004 0.00000 0.00003 1.00405 D141 3.09642 -0.00018 0.00448 0.00000 0.00449 3.10091 D142 1.01237 -0.00004 0.00210 0.00000 0.00210 1.01448 D143 -1.07929 -0.00005 0.00084 0.00000 0.00084 -1.07845 D144 1.06469 -0.00006 0.00281 0.00000 0.00282 1.06751 D145 -1.01935 0.00008 0.00043 0.00000 0.00043 -1.01892 D146 -3.11101 0.00007 -0.00083 0.00000 -0.00084 -3.11185 D147 -0.97478 -0.00370 -0.00286 0.00000 -0.00285 -0.97763 D148 -3.06032 -0.00194 -0.00517 0.00000 -0.00517 -3.06550 D149 1.13886 -0.00203 -0.00797 0.00000 -0.00798 1.13088 D150 1.10058 -0.00057 -0.00285 0.00000 -0.00283 1.09774 D151 -0.98497 0.00120 -0.00516 0.00000 -0.00516 -0.99012 D152 -3.06897 0.00110 -0.00796 0.00000 -0.00796 -3.07693 D153 3.14012 -0.00142 0.00062 0.00000 0.00063 3.14075 D154 1.05457 0.00034 -0.00169 0.00000 -0.00169 1.05288 D155 -1.02943 0.00024 -0.00449 0.00000 -0.00450 -1.03393 D156 -1.02013 -0.00325 0.00515 0.00000 0.00515 -1.01499 D157 -3.11360 -0.00321 0.00485 0.00000 0.00485 -3.10875 D158 1.07517 -0.00329 0.00528 0.00000 0.00528 1.08045 D159 -3.06069 -0.00047 0.00508 0.00000 0.00508 -3.05561 D160 1.12903 -0.00043 0.00478 0.00000 0.00478 1.13381 D161 -0.96539 -0.00051 0.00521 0.00000 0.00521 -0.96017 D162 1.19512 0.00312 -0.00145 0.00000 -0.00145 1.19368 D163 -0.89834 0.00316 -0.00174 0.00000 -0.00174 -0.90008 D164 -2.99275 0.00308 -0.00131 0.00000 -0.00131 -2.99407 D165 -3.14137 0.00464 -0.00597 0.00000 -0.00596 3.13585 D166 -0.00411 0.00156 -0.00853 0.00000 -0.00853 -0.01263 D167 0.10288 -0.00098 0.00384 0.00000 0.00383 0.10672 D168 -3.04304 -0.00406 0.00127 0.00000 0.00127 -3.04177 D169 -3.13478 -0.00502 0.00509 0.00000 0.00509 -3.12969 D170 -0.05426 -0.00537 0.00055 0.00000 0.00055 -0.05371 D171 -0.09250 0.00207 -0.00434 0.00000 -0.00433 -0.09684 D172 2.98801 0.00172 -0.00888 0.00000 -0.00887 2.97914 D173 3.11007 -0.00080 -0.00110 0.00000 -0.00110 3.10897 D174 -0.03971 -0.00105 -0.00020 0.00000 -0.00020 -0.03991 D175 -0.02753 0.00199 0.00126 0.00000 0.00126 -0.02627 D176 3.10588 0.00174 0.00216 0.00000 0.00216 3.10804 D177 0.14091 0.00450 -0.00827 0.00000 -0.00827 0.13264 D178 2.18928 0.00946 -0.00268 0.00000 -0.00268 2.18660 D179 -1.93032 0.00525 -0.00749 0.00000 -0.00749 -1.93781 D180 -3.00493 0.00151 -0.01078 0.00000 -0.01078 -3.01571 D181 -0.95656 0.00647 -0.00519 0.00000 -0.00519 -0.96175 D182 1.20703 0.00226 -0.01000 0.00000 -0.01000 1.19703 D183 3.11619 0.00083 -0.00375 0.00000 -0.00375 3.11243 D184 -0.03431 0.00136 -0.00281 0.00000 -0.00282 -0.03713 D185 -0.03362 0.00057 -0.00286 0.00000 -0.00286 -0.03647 D186 3.09907 0.00110 -0.00192 0.00000 -0.00192 3.09715 D187 -3.10039 -0.00092 0.00355 0.00000 0.00355 -3.09685 D188 0.04513 0.00003 0.00230 0.00000 0.00230 0.04744 D189 0.03230 -0.00039 0.00448 0.00000 0.00448 0.03679 D190 -3.10535 0.00057 0.00324 0.00000 0.00324 -3.10211 D191 0.01828 -0.00155 0.00120 0.00000 0.00120 0.01949 D192 -3.06352 -0.00145 0.00560 0.00000 0.00560 -3.05792 D193 -3.11934 -0.00058 -0.00006 0.00000 -0.00006 -3.11940 D194 0.08204 -0.00048 0.00434 0.00000 0.00434 0.08638 D195 0.66617 0.00036 -0.00081 0.00000 -0.00081 0.66537 D196 2.75543 -0.00014 0.00451 0.00000 0.00451 2.75994 D197 -1.38207 0.00014 -0.00005 0.00000 -0.00006 -1.38213 D198 -2.53693 0.00035 -0.00531 0.00000 -0.00531 -2.54224 D199 -0.44767 -0.00014 0.00001 0.00000 0.00001 -0.44766 D200 1.69802 0.00013 -0.00456 0.00000 -0.00457 1.69345 D201 -0.96029 0.00029 -0.00069 0.00000 -0.00068 -0.96097 D202 -3.05354 -0.00103 -0.00144 0.00000 -0.00144 -3.05498 D203 1.13941 -0.00020 -0.00238 0.00000 -0.00239 1.13702 D204 1.11326 0.00239 -0.00046 0.00000 -0.00046 1.11280 D205 -0.98000 0.00107 -0.00121 0.00000 -0.00121 -0.98121 D206 -3.07023 0.00190 -0.00216 0.00000 -0.00216 -3.07240 D207 -3.13344 0.00099 0.00390 0.00000 0.00391 -3.12953 D208 1.05649 -0.00033 0.00316 0.00000 0.00316 1.05965 D209 -1.03375 0.00050 0.00221 0.00000 0.00221 -1.03154 D210 -1.16518 0.00081 -0.00163 0.00000 -0.00163 -1.16680 D211 3.02668 0.00066 -0.00157 0.00000 -0.00157 3.02511 D212 0.92829 0.00074 -0.00118 0.00000 -0.00117 0.92712 D213 3.03589 0.00097 0.00148 0.00000 0.00148 3.03737 D214 0.94456 0.00082 0.00154 0.00000 0.00153 0.94610 D215 -1.15382 0.00090 0.00193 0.00000 0.00193 -1.15189 D216 1.01442 -0.00116 -0.00607 0.00000 -0.00607 1.00834 D217 -1.07691 -0.00130 -0.00601 0.00000 -0.00602 -1.08293 D218 3.10789 -0.00122 -0.00562 0.00000 -0.00562 3.10227 D219 -0.91936 -0.00006 -0.00197 0.00000 -0.00197 -0.92133 D220 -3.01591 -0.00004 -0.00160 0.00000 -0.00160 -3.01751 D221 1.19348 0.00015 -0.00647 0.00000 -0.00649 1.18700 D222 1.18131 -0.00016 -0.00003 0.00000 -0.00002 1.18130 D223 -0.91524 -0.00014 0.00034 0.00000 0.00035 -0.91489 D224 -2.98903 0.00005 -0.00453 0.00000 -0.00453 -2.99356 D225 -3.06700 -0.00003 0.00311 0.00000 0.00312 -3.06388 D226 1.11964 -0.00001 0.00348 0.00000 0.00348 1.12312 D227 -0.95416 0.00017 -0.00139 0.00000 -0.00140 -0.95556 D228 -1.16145 0.00080 0.00182 0.00000 0.00182 -1.15962 D229 3.03477 0.00099 -0.00031 0.00000 -0.00032 3.03445 D230 0.93462 0.00079 0.00166 0.00000 0.00167 0.93628 D231 3.07402 -0.00003 0.00128 0.00000 0.00128 3.07530 D232 0.98705 0.00016 -0.00086 0.00000 -0.00086 0.98618 D233 -1.11310 -0.00004 0.00112 0.00000 0.00112 -1.11198 D234 1.05311 -0.00034 -0.00721 0.00000 -0.00721 1.04590 D235 -1.03386 -0.00015 -0.00935 0.00000 -0.00936 -1.04321 D236 -3.13401 -0.00035 -0.00737 0.00000 -0.00737 -3.14138 D237 -3.06147 0.00139 0.02171 0.00000 0.02168 -3.03980 D238 0.17754 0.00009 0.01987 0.00000 0.01984 0.19738 D239 -0.01406 -0.00077 -0.00297 0.00000 -0.00297 -0.01702 D240 -3.05823 -0.00207 -0.00481 0.00000 -0.00480 -3.06303 D241 3.07684 -0.00120 -0.02281 0.00000 -0.02285 3.05399 D242 -0.13815 -0.00051 -0.01600 0.00000 -0.01603 -0.15418 D243 0.01957 0.00074 -0.00132 0.00000 -0.00131 0.01826 D244 3.08777 0.00143 0.00549 0.00000 0.00550 3.09327 D245 -3.12603 0.00000 -0.00090 0.00000 -0.00091 -3.12694 D246 0.00530 0.00027 0.00374 0.00000 0.00374 0.00903 D247 -0.07424 0.00075 0.00096 0.00000 0.00095 -0.07329 D248 3.05709 0.00103 0.00561 0.00000 0.00560 3.06268 D249 -0.27101 0.00083 -0.00057 0.00000 -0.00057 -0.27158 D250 1.77160 0.00115 0.00352 0.00000 0.00352 1.77512 D251 -2.36113 0.00154 -0.00285 0.00000 -0.00285 -2.36399 D252 2.96555 -0.00022 -0.00257 0.00000 -0.00257 2.96298 D253 -1.27502 0.00011 0.00152 0.00000 0.00152 -1.27350 D254 0.87542 0.00049 -0.00485 0.00000 -0.00485 0.87057 D255 -3.13976 -0.00013 -0.00249 0.00000 -0.00249 3.14094 D256 -0.00178 0.00024 -0.00010 0.00000 -0.00010 -0.00188 D257 -0.00848 0.00014 0.00218 0.00000 0.00218 -0.00630 D258 3.12950 0.00051 0.00457 0.00000 0.00456 3.13406 D259 -3.13886 -0.00024 -0.00350 0.00000 -0.00350 3.14082 D260 0.00755 -0.00029 -0.00442 0.00000 -0.00441 0.00314 D261 -0.00087 0.00013 -0.00112 0.00000 -0.00112 -0.00199 D262 -3.13765 0.00008 -0.00204 0.00000 -0.00203 -3.13968 D263 -0.01662 -0.00018 0.00510 0.00000 0.00509 -0.01153 D264 -3.08886 -0.00055 -0.00133 0.00000 -0.00134 -3.09021 D265 3.12981 -0.00024 0.00417 0.00000 0.00417 3.13398 D266 0.05756 -0.00060 -0.00226 0.00000 -0.00226 0.05530 D267 0.36797 -0.00035 -0.02158 0.00000 -0.02158 0.34639 D268 2.45005 -0.00155 -0.02277 0.00000 -0.02277 2.42727 D269 -1.66499 -0.00050 -0.02369 0.00000 -0.02369 -1.68868 D270 -2.84565 0.00016 -0.01487 0.00000 -0.01487 -2.86052 D271 -0.76357 -0.00104 -0.01606 0.00000 -0.01606 -0.77963 D272 1.40458 0.00001 -0.01698 0.00000 -0.01698 1.38760 D273 -0.93046 -0.00035 -0.00098 0.00000 -0.00098 -0.93144 D274 -3.02429 -0.00036 -0.00130 0.00000 -0.00130 -3.02559 D275 1.16472 -0.00027 -0.00157 0.00000 -0.00157 1.16315 D276 1.12190 0.00008 0.00111 0.00000 0.00111 1.12302 D277 -0.97193 0.00007 0.00079 0.00000 0.00079 -0.97113 D278 -3.06610 0.00015 0.00052 0.00000 0.00052 -3.06558 D279 -3.12454 0.00002 0.00651 0.00000 0.00651 -3.11803 D280 1.06482 0.00002 0.00618 0.00000 0.00618 1.07100 D281 -1.02935 0.00010 0.00591 0.00000 0.00591 -1.02344 D282 -1.18073 -0.00045 0.00456 0.00000 0.00457 -1.17616 D283 3.02208 -0.00023 0.00116 0.00000 0.00116 3.02324 D284 0.93130 -0.00018 0.00015 0.00000 0.00015 0.93145 D285 3.00440 0.00007 0.00382 0.00000 0.00383 3.00823 D286 0.92402 0.00029 0.00042 0.00000 0.00042 0.92444 D287 -1.16675 0.00034 -0.00059 0.00000 -0.00059 -1.16735 D288 0.96857 0.00003 -0.00184 0.00000 -0.00183 0.96674 D289 -1.11181 0.00025 -0.00524 0.00000 -0.00524 -1.11704 D290 3.08060 0.00030 -0.00624 0.00000 -0.00625 3.07435 D291 -0.92328 -0.00028 -0.00118 0.00000 -0.00117 -0.92445 D292 -3.01229 0.00011 -0.00144 0.00000 -0.00144 -3.01373 D293 1.18929 0.00010 -0.00513 0.00000 -0.00514 1.18415 D294 1.16752 -0.00047 -0.00378 0.00000 -0.00377 1.16376 D295 -0.92149 -0.00008 -0.00403 0.00000 -0.00403 -0.92552 D296 -3.00309 -0.00010 -0.00773 0.00000 -0.00773 -3.01083 D297 -3.07711 -0.00039 -0.00062 0.00000 -0.00062 -3.07773 D298 1.11706 0.00000 -0.00088 0.00000 -0.00088 1.11618 D299 -0.96455 -0.00002 -0.00457 0.00000 -0.00458 -0.96913 D300 -1.04347 -0.00040 0.00270 0.00000 0.00270 -1.04077 D301 -3.13677 -0.00033 0.00223 0.00000 0.00223 -3.13454 D302 1.05025 -0.00041 0.00270 0.00000 0.00270 1.05294 D303 -3.08682 -0.00057 0.00232 0.00000 0.00232 -3.08450 D304 1.10307 -0.00050 0.00184 0.00000 0.00184 1.10491 D305 -0.99310 -0.00058 0.00231 0.00000 0.00231 -0.99079 D306 1.15723 0.00046 -0.00075 0.00000 -0.00075 1.15649 D307 -0.93606 0.00053 -0.00122 0.00000 -0.00122 -0.93729 D308 -3.03223 0.00045 -0.00076 0.00000 -0.00075 -3.03299 Item Value Threshold Converged? Maximum Force 0.044039 0.000450 NO RMS Force 0.004052 0.000300 NO Maximum Displacement 0.482835 0.001800 NO RMS Displacement 0.115424 0.001200 NO Predicted change in Energy=-1.666870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 14:20:22 2017, MaxMem= 2147483648 cpu: 123.2 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.03D-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 0.023021 -0.043483 -1.095803 2 33 0 -1.840245 -0.116333 0.846166 3 33 0 1.861790 0.106233 0.870449 4 6 0 -3.537799 -0.965847 0.199523 5 6 0 -3.543996 -2.171797 -0.546558 6 6 0 -4.774675 -2.729233 -0.931127 7 1 0 -4.781649 -3.631633 -1.547697 8 6 0 -5.981100 -2.159377 -0.536556 9 1 0 -6.929500 -2.605375 -0.848955 10 6 0 -5.971561 -1.020735 0.267558 11 1 0 -6.921819 -0.597861 0.599337 12 6 0 -4.768975 -0.409085 0.651253 13 6 0 -2.282664 -2.930559 -0.960085 14 1 0 -1.425847 -2.472651 -0.461427 15 6 0 -2.322035 -4.405425 -0.500550 16 1 0 -2.453538 -4.462581 0.586507 17 1 0 -1.380425 -4.895375 -0.773178 18 1 0 -3.150942 -4.937560 -0.982283 19 6 0 -2.044362 -2.839853 -2.483891 20 1 0 -2.883405 -3.296655 -3.023963 21 1 0 -1.119425 -3.368243 -2.747756 22 1 0 -1.954060 -1.793390 -2.798036 23 6 0 -4.819846 0.783376 1.612453 24 1 0 -3.932091 1.396548 1.441806 25 6 0 -6.041559 1.709753 1.435641 26 1 0 -6.112448 2.069504 0.402152 27 1 0 -5.936810 2.572474 2.104194 28 1 0 -6.972355 1.189223 1.689750 29 6 0 -4.758183 0.257245 3.066161 30 1 0 -5.651294 -0.343320 3.281191 31 1 0 -4.717379 1.099390 3.769595 32 1 0 -3.868060 -0.366571 3.209843 33 6 0 -1.876417 1.782260 0.095645 34 6 0 -2.410092 2.177128 -1.173076 35 6 0 -2.383833 3.539367 -1.525907 36 1 0 -2.817468 3.844798 -2.481275 37 6 0 -1.825324 4.499274 -0.692639 38 1 0 -1.828514 5.553092 -0.984214 39 6 0 -1.256458 4.106790 0.519701 40 1 0 -0.801005 4.863462 1.161138 41 6 0 -1.256663 2.768398 0.927519 42 6 0 -3.052638 1.236083 -2.189097 43 1 0 -2.890815 0.210241 -1.856644 44 6 0 -4.579319 1.464488 -2.267024 45 1 0 -5.038741 1.339522 -1.283832 46 1 0 -5.026759 0.740745 -2.958845 47 1 0 -4.784212 2.479910 -2.630347 48 6 0 -2.436756 1.367891 -3.601560 49 1 0 -2.604519 2.371784 -4.009309 50 1 0 -2.907283 0.637377 -4.270775 51 1 0 -1.357041 1.179135 -3.571964 52 6 0 -0.649785 2.420677 2.288663 53 1 0 -0.409699 1.355352 2.285927 54 6 0 0.662375 3.171761 2.597561 55 1 0 1.400082 2.994059 1.807317 56 1 0 1.067995 2.809030 3.549267 57 1 0 0.494733 4.251681 2.683449 58 6 0 -1.701657 2.660225 3.395671 59 1 0 -2.037138 3.705089 3.375199 60 1 0 -1.266098 2.445787 4.380289 61 1 0 -2.567437 2.006269 3.241679 62 6 0 3.527085 1.002694 0.190910 63 6 0 3.472785 2.221105 -0.533836 64 6 0 4.674415 2.801436 -0.976085 65 1 0 4.635880 3.723860 -1.561355 66 6 0 5.906911 2.231274 -0.677053 67 1 0 6.829510 2.682642 -1.053166 68 6 0 5.959685 1.083918 0.114668 69 1 0 6.933187 0.667536 0.379359 70 6 0 4.790250 0.459116 0.570295 71 6 0 2.184259 2.962588 -0.885763 72 1 0 1.350250 2.476391 -0.376196 73 6 0 2.212447 4.429117 -0.397531 74 1 0 2.420901 4.472742 0.677759 75 1 0 1.239309 4.895171 -0.591115 76 1 0 2.988799 4.993465 -0.927847 77 6 0 1.906748 2.911154 -2.406978 78 1 0 2.671970 3.484241 -2.945495 79 1 0 0.921293 3.344443 -2.620085 80 1 0 1.924674 1.876640 -2.768899 81 6 0 4.896637 -0.734072 1.528279 82 1 0 4.081735 -1.427445 1.301068 83 6 0 6.217885 -1.531818 1.439837 84 1 0 6.430923 -1.840268 0.409891 85 1 0 6.138733 -2.427524 2.067177 86 1 0 7.058011 -0.928461 1.803600 87 6 0 4.710215 -0.232216 2.983425 88 1 0 5.553871 0.413208 3.258693 89 1 0 4.674179 -1.086297 3.672499 90 1 0 3.780134 0.338741 3.081452 91 6 0 1.882528 -1.785544 0.100524 92 6 0 2.330052 -2.161037 -1.213339 93 6 0 2.166206 -3.492389 -1.641081 94 1 0 2.520335 -3.775558 -2.634472 95 6 0 1.573681 -4.449242 -0.829801 96 1 0 1.456026 -5.477485 -1.182717 97 6 0 1.129733 -4.088805 0.442608 98 1 0 0.663629 -4.846396 1.075836 99 6 0 1.262273 -2.782815 0.924843 100 6 0 3.093653 -1.235575 -2.162213 101 1 0 2.989993 -0.212254 -1.803193 102 6 0 4.596589 -1.595125 -2.132212 103 1 0 4.967211 -1.591533 -1.105531 104 1 0 5.166340 -0.862699 -2.716812 105 1 0 4.745534 -2.594119 -2.561500 106 6 0 2.580331 -1.279195 -3.619631 107 1 0 2.784929 -2.253773 -4.078699 108 1 0 3.092756 -0.506692 -4.205587 109 1 0 1.500256 -1.093896 -3.656535 110 6 0 0.805331 -2.511408 2.358037 111 1 0 0.700532 -1.431257 2.483534 112 6 0 -0.556453 -3.152285 2.706503 113 1 0 -1.318849 -2.867880 1.973668 114 1 0 -0.875511 -2.807299 3.697017 115 1 0 -0.483290 -4.246587 2.728880 116 6 0 1.900028 -2.986514 3.339991 117 1 0 2.082121 -4.060796 3.208490 118 1 0 1.581452 -2.803931 4.374528 119 1 0 2.836464 -2.445755 3.157432 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0748227 0.0452211 0.0390144 Leave Link 202 at Wed Mar 8 14:20:23 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9603.9594617302 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= -0.3492090754 Hartrees. Nuclear repulsion after empirical dispersion term = 9603.6102526548 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 14:20:23 2017, MaxMem= 2147483648 cpu: 0.9 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135545 LenP2D= 281678. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 4.02D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.07D-06 EigRej= 9.94D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.6962002338 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= 1522 1530 1545 1546 1546 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 14:30:14 2017, MaxMem= 2147483648 cpu: 3255.4 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 14:30:14 2017, MaxMem= 2147483648 cpu: 3.5 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 -0.001211 -0.001201 -0.007180 Ang= -0.85 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.001061 0.001509 0.009875 Ang= 1.15 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 4.26D-01 Max alpha theta= 2.590 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 8 14:30:36 2017, MaxMem= 2147483648 cpu: 121.8 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.65746331889 DIIS: error= 6.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65746331889 IErMin= 1 ErrMin= 6.28D-05 ErrMax= 6.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.84D-05 BMatP= 4.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 419.770 Goal= None Shift= 0.000 RMSDP=2.74D-05 MaxDP=6.76D-03 OVMax= 1.45D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.74D-05 CP: 1.00D+00 E= -6346.65750640096 Delta-E= -0.000043082069 Rises=F Damp=F DIIS: error= 2.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.65750640096 IErMin= 2 ErrMin= 2.09D-05 ErrMax= 2.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-06 BMatP= 4.84D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.559D-01 0.944D+00 Coeff: 0.559D-01 0.944D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=8.72D-04 DE=-4.31D-05 OVMax= 9.52D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -6346.65777677551 Delta-E= -0.000270374554 Rises=F Damp=F DIIS: error= 5.61D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65777677551 IErMin= 1 ErrMin= 5.61D-05 ErrMax= 5.61D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.57D-05 BMatP= 1.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.97D-06 MaxDP=8.72D-04 DE=-2.70D-04 OVMax= 2.61D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.31D-05 CP: 1.00D+00 E= -6346.65773500403 Delta-E= 0.000041771485 Rises=F Damp=F DIIS: error= 1.61D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.65777677551 IErMin= 1 ErrMin= 5.61D-05 ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.13D-05 BMatP= 1.57D-05 IDIUse=3 WtCom= 4.41D-01 WtEn= 5.59D-01 Coeff-Com: 0.670D+00 0.330D+00 Coeff-En: 0.758D+00 0.242D+00 Coeff: 0.719D+00 0.281D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.64D-06 MaxDP=7.13D-04 DE= 4.18D-05 OVMax= 2.19D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 5.49D-06 CP: 1.00D+00 9.43D-01 E= -6346.65779253954 Delta-E= -0.000057535515 Rises=F Damp=F DIIS: error= 2.15D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.65779253954 IErMin= 3 ErrMin= 2.15D-05 ErrMax= 2.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-06 BMatP= 1.57D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.159D+00 0.132D+00 0.709D+00 Coeff: 0.159D+00 0.132D+00 0.709D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.01D-06 MaxDP=2.24D-04 DE=-5.75D-05 OVMax= 5.96D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.84D-06 CP: 1.00D+00 9.56D-01 8.59D-01 E= -6346.65779157116 Delta-E= 0.000000968383 Rises=F Damp=F DIIS: error= 3.85D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 3 EnMin= -6346.65779253954 IErMin= 3 ErrMin= 2.15D-05 ErrMax= 3.85D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.44D-06 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.406D-02 0.451D-01 0.559D+00 0.392D+00 Coeff: 0.406D-02 0.451D-01 0.559D+00 0.392D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.34D-06 MaxDP=1.72D-04 DE= 9.68D-07 OVMax= 3.99D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 7.50D-07 CP: 1.00D+00 9.58D-01 9.15D-01 4.23D-01 E= -6346.65779417977 Delta-E= -0.000002608609 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.65779417977 IErMin= 5 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.83D-07 BMatP= 1.61D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.561D-02 0.259D-01 0.365D+00 0.283D+00 0.332D+00 Coeff: -0.561D-02 0.259D-01 0.365D+00 0.283D+00 0.332D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.25D-07 MaxDP=4.27D-05 DE=-2.61D-06 OVMax= 1.18D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.22D-07 CP: 1.00D+00 9.60D-01 9.08D-01 4.82D-01 7.27D-01 E= -6346.65779436394 Delta-E= -0.000000184171 Rises=F Damp=F DIIS: error= 2.01D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.65779436394 IErMin= 6 ErrMin= 2.01D-06 ErrMax= 2.01D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-08 BMatP= 1.83D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-02 0.133D-01 0.192D+00 0.154D+00 0.230D+00 0.414D+00 Coeff: -0.397D-02 0.133D-01 0.192D+00 0.154D+00 0.230D+00 0.414D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.23D-07 MaxDP=2.72D-05 DE=-1.84D-07 OVMax= 3.79D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 6.94D-08 CP: 1.00D+00 9.60D-01 9.12D-01 4.76D-01 6.86D-01 CP: 5.83D-01 E= -6346.65779437560 Delta-E= -0.000000011658 Rises=F Damp=F DIIS: error= 5.49D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.65779437560 IErMin= 7 ErrMin= 5.49D-07 ErrMax= 5.49D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-09 BMatP= 1.18D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.139D-02 0.361D-02 0.553D-01 0.463D-01 0.849D-01 0.274D+00 Coeff-Com: 0.537D+00 Coeff: -0.139D-02 0.361D-02 0.553D-01 0.463D-01 0.849D-01 0.274D+00 Coeff: 0.537D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.13D-08 MaxDP=7.66D-06 DE=-1.17D-08 OVMax= 1.10D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.01D-08 CP: 1.00D+00 9.61D-01 9.12D-01 4.74D-01 6.61D-01 CP: 6.20D-01 7.55D-01 E= -6346.65779437762 Delta-E= -0.000000002019 Rises=F Damp=F DIIS: error= 3.53D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.65779437762 IErMin= 8 ErrMin= 3.53D-07 ErrMax= 3.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-10 BMatP= 1.36D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-03 0.132D-02 0.218D-01 0.186D-01 0.382D-01 0.154D+00 Coeff-Com: 0.375D+00 0.391D+00 Coeff: -0.627D-03 0.132D-02 0.218D-01 0.186D-01 0.382D-01 0.154D+00 Coeff: 0.375D+00 0.391D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.47D-08 MaxDP=1.47D-06 DE=-2.02D-09 OVMax= 6.11D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.04D-08 CP: 1.00D+00 9.61D-01 9.12D-01 4.74D-01 6.64D-01 CP: 6.20D-01 8.18D-01 6.94D-01 E= -6346.65779437792 Delta-E= -0.000000000306 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.65779437792 IErMin= 9 ErrMin= 1.25D-07 ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.88D-11 BMatP= 2.80D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-03 0.291D-03 0.563D-02 0.491D-02 0.118D-01 0.624D-01 Coeff-Com: 0.175D+00 0.297D+00 0.443D+00 Coeff: -0.201D-03 0.291D-03 0.563D-02 0.491D-02 0.118D-01 0.624D-01 Coeff: 0.175D+00 0.297D+00 0.443D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.43D-09 MaxDP=5.31D-07 DE=-3.06D-10 OVMax= 2.34D-06 SCF Done: E(RB97D) = -6346.65779438 A.U. after 11 cycles NFock= 11 Conv=0.64D-08 -V/T= 2.0027 KE= 6.329775490183D+03 PE=-3.424960038450D+04 EE= 1.196955684728D+04 Leave Link 502 at Wed Mar 8 14:40:21 2017, MaxMem= 2147483648 cpu: 3262.4 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135545 LenP2D= 281678. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 14:40:32 2017, MaxMem= 2147483648 cpu: 56.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 14:40:32 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 14:42:13 2017, MaxMem= 2147483648 cpu: 573.7 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 6.05348452D-02-7.25965162D-02-4.72333136D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000351569 -0.000917648 -0.006247360 2 33 0.001295714 -0.002498756 0.003659209 3 33 -0.000057814 0.003476664 0.000829148 4 6 -0.001587331 -0.000006637 -0.000752029 5 6 0.000571776 -0.000333951 -0.000061375 6 6 -0.000029002 -0.001520866 -0.000136695 7 1 -0.001130636 0.002363259 0.001189312 8 6 -0.001094726 -0.002409220 -0.001362603 9 1 0.001380011 0.002456499 0.000367447 10 6 -0.001915200 0.000861618 0.000915266 11 1 0.002735252 0.000171826 -0.000658053 12 6 -0.000956734 -0.000607252 -0.001616125 13 6 -0.001192961 -0.000893019 -0.001301016 14 1 0.001761409 0.001076751 0.000662435 15 6 -0.002254360 0.002758473 -0.002268807 16 1 0.000455031 -0.000773335 0.000425853 17 1 0.000580876 -0.000373870 0.000475715 18 1 0.000809389 -0.000990472 0.000645943 19 6 -0.000316482 0.001113016 0.004096926 20 1 -0.000011547 -0.000371672 -0.000943588 21 1 0.000483231 -0.000033134 -0.001006221 22 1 -0.000282481 -0.000154699 -0.001112204 23 6 -0.000770990 -0.002663121 0.001017902 24 1 -0.000636411 0.001322691 -0.000474189 25 6 0.005024386 -0.000667249 -0.000679875 26 1 -0.001376947 0.000245590 0.000171135 27 1 -0.000838432 0.000266596 0.000100409 28 1 -0.001642487 0.000440688 0.000507113 29 6 0.000112103 0.000421946 -0.003294379 30 1 -0.000003811 -0.000289761 0.000811253 31 1 -0.000260899 0.000124417 0.001066618 32 1 0.000180161 0.000022833 0.000706991 33 6 -0.000003659 -0.000006903 -0.001567796 34 6 -0.001835565 0.001856570 -0.000439730 35 6 -0.000912766 -0.000167532 -0.001448564 36 1 0.001239509 0.000739708 0.002630234 37 6 -0.001514556 0.001177631 -0.000580793 38 1 0.001773039 -0.001697236 0.001403292 39 6 0.000018612 0.002549580 0.000740657 40 1 0.000065984 -0.002871977 -0.000466489 41 6 0.001305419 -0.000391528 -0.000749838 42 6 -0.000016566 -0.001371395 0.000900011 43 1 0.000934611 -0.001567665 0.001362169 44 6 0.003337454 0.002181408 0.000795106 45 1 -0.000390380 -0.000746917 0.000223995 46 1 -0.000723118 -0.000670939 -0.000058800 47 1 -0.000953269 -0.000313042 -0.000304041 48 6 -0.000674227 0.001388447 0.004060031 49 1 0.000186131 -0.000582928 -0.001305371 50 1 0.000224070 -0.000438541 -0.000840752 51 1 0.000636074 0.000150537 -0.000924626 52 6 -0.002869612 0.003090254 -0.000861064 53 1 0.001076801 0.000367977 0.001269397 54 6 -0.001430231 -0.005138404 -0.001118144 55 1 -0.000056331 0.000701239 0.001591550 56 1 0.000564376 0.000515318 0.000239585 57 1 0.000415126 0.001592403 0.000486400 58 6 0.002739385 -0.000844499 -0.002363599 59 1 -0.000709380 0.000483200 0.000587784 60 1 -0.000431314 -0.000124053 0.000926108 61 1 -0.000848537 0.000253283 0.000338470 62 6 0.001278420 -0.000714771 -0.000312762 63 6 0.001145320 0.000555620 -0.000577123 64 6 -0.000299770 0.001447365 -0.000994251 65 1 0.001239483 -0.001694084 0.002126911 66 6 0.001347766 0.001344584 -0.002111832 67 1 -0.001742708 -0.001308979 0.002141215 68 6 0.002028771 -0.000332267 0.001217115 69 1 -0.002477519 -0.000959170 -0.000593919 70 6 0.000051959 -0.000291173 -0.000618804 71 6 0.001318733 0.000300751 -0.002159247 72 1 -0.001493893 -0.000808018 0.000715194 73 6 0.002365356 -0.003290922 0.000187875 74 1 -0.000520305 0.001109125 -0.001139263 75 1 -0.000420747 0.000550853 -0.000054067 76 1 -0.000718060 0.001101158 -0.000251849 77 6 -0.000458960 0.001102474 0.004664883 78 1 0.000369714 -0.000385050 -0.000976904 79 1 -0.000510908 -0.000383745 -0.000736977 80 1 -0.000078766 -0.000744125 -0.000678870 81 6 0.001804770 0.004237656 -0.000372440 82 1 0.000513826 -0.001532652 0.000124414 83 6 -0.005732237 -0.001184325 -0.001727061 84 1 0.001182508 -0.000025207 -0.000084281 85 1 0.000694701 0.000212076 0.000455356 86 1 0.001522733 0.000370321 0.000543045 87 6 0.000148364 -0.002866933 -0.002757031 88 1 -0.000089966 0.000771823 0.000401228 89 1 0.000110291 0.000711787 0.000969031 90 1 -0.000314116 0.000425335 0.000961013 91 6 0.001139952 -0.002497940 -0.000106238 92 6 0.002423099 0.000266499 0.000338437 93 6 0.000330266 -0.000389222 -0.001249059 94 1 -0.001213879 0.001292152 0.002414830 95 6 0.000852589 -0.002271240 0.000393324 96 1 -0.001354236 0.002484373 -0.000075860 97 6 0.000358821 -0.001956847 0.001857849 98 1 0.000374028 0.002094944 -0.002461570 99 6 -0.000694715 -0.000210866 -0.001621405 100 6 0.000387112 -0.001627219 0.000675609 101 1 -0.001233302 0.001979136 -0.000036040 102 6 -0.003981636 -0.000188756 0.000566747 103 1 0.001085053 0.000770781 0.000058770 104 1 0.000876535 0.000334761 -0.000240029 105 1 0.001069559 -0.000053394 0.000032485 106 6 -0.000832345 0.001674017 0.004284657 107 1 0.000017668 -0.000361576 -0.001455912 108 1 0.000306207 -0.000190400 -0.000931667 109 1 -0.000662959 -0.000383135 -0.000785658 110 6 0.000317491 -0.002329149 0.000813643 111 1 -0.001555037 0.000324228 0.000711288 112 6 0.002248816 0.002949931 -0.003269032 113 1 -0.000724770 -0.000549461 0.000151423 114 1 -0.000381601 -0.000390305 0.000688667 115 1 -0.000775597 -0.000724513 0.001243491 116 6 -0.002131842 0.000247080 -0.002517131 117 1 0.000652860 -0.000149593 0.000677747 118 1 0.000458743 0.000442901 0.000722232 119 1 0.000552765 -0.000038896 0.000498462 ------------------------------------------------------------------- Cartesian Forces: Max 0.006247360 RMS 0.001462670 Leave Link 716 at Wed Mar 8 14:42:14 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/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 0.011439133 RMS 0.001409962 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 = .14100D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 9 8 10 ITU= 0 -1 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00223 0.00230 0.00233 0.00274 Eigenvalues --- 0.00277 0.00280 0.00285 0.00299 0.00314 Eigenvalues --- 0.00319 0.00323 0.00383 0.00387 0.00391 Eigenvalues --- 0.00402 0.00405 0.00405 0.00407 0.00410 Eigenvalues --- 0.00429 0.00445 0.00454 0.00462 0.00496 Eigenvalues --- 0.00537 0.00541 0.00564 0.00669 0.01207 Eigenvalues --- 0.01318 0.01340 0.01367 0.01377 0.01381 Eigenvalues --- 0.01411 0.01419 0.01455 0.01469 0.01480 Eigenvalues --- 0.01725 0.01869 0.01974 0.01983 0.02087 Eigenvalues --- 0.02117 0.02149 0.02181 0.02220 0.02277 Eigenvalues --- 0.02286 0.02290 0.02321 0.02337 0.02349 Eigenvalues --- 0.02354 0.02360 0.02386 0.02398 0.02401 Eigenvalues --- 0.02421 0.02437 0.02453 0.02477 0.02574 Eigenvalues --- 0.03743 0.03757 0.03805 0.03829 0.03866 Eigenvalues --- 0.03879 0.03921 0.04182 0.04852 0.04891 Eigenvalues --- 0.04901 0.04925 0.04942 0.04951 0.04990 Eigenvalues --- 0.05063 0.05442 0.05473 0.05526 0.05554 Eigenvalues --- 0.05557 0.05565 0.05571 0.05574 0.05577 Eigenvalues --- 0.05589 0.05595 0.05598 0.05602 0.05607 Eigenvalues --- 0.05617 0.05641 0.05662 0.05669 0.05684 Eigenvalues --- 0.05689 0.05690 0.05695 0.05698 0.05714 Eigenvalues --- 0.05715 0.05718 0.05720 0.05723 0.05730 Eigenvalues --- 0.05743 0.05749 0.05761 0.05768 0.05770 Eigenvalues --- 0.05775 0.05785 0.05789 0.05810 0.05815 Eigenvalues --- 0.06069 0.07624 0.08078 0.08499 0.09520 Eigenvalues --- 0.10282 0.10916 0.13313 0.13433 0.14209 Eigenvalues --- 0.14382 0.14566 0.15285 0.15978 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 0.16000 0.16000 0.16003 0.16018 Eigenvalues --- 0.16199 0.16252 0.16452 0.16612 0.16634 Eigenvalues --- 0.16719 0.16768 0.16837 0.17201 0.17629 Eigenvalues --- 0.18267 0.18315 0.18355 0.18383 0.18436 Eigenvalues --- 0.18508 0.18596 0.18832 0.20508 0.22001 Eigenvalues --- 0.22069 0.22081 0.22107 0.22781 0.23380 Eigenvalues --- 0.23406 0.23439 0.23467 0.23937 0.24713 Eigenvalues --- 0.24808 0.24813 0.24825 0.24847 0.24885 Eigenvalues --- 0.24913 0.24936 0.24953 0.24954 0.24976 Eigenvalues --- 0.24987 0.24994 0.28621 0.28711 0.28787 Eigenvalues --- 0.28815 0.28915 0.29027 0.29055 0.29088 Eigenvalues --- 0.29496 0.29551 0.29621 0.29657 0.29662 Eigenvalues --- 0.29677 0.29706 0.29812 0.29839 0.29978 Eigenvalues --- 0.30039 0.30320 0.30514 0.30645 0.30693 Eigenvalues --- 0.30803 0.32522 0.38574 0.39103 0.39955 Eigenvalues --- 0.40562 0.40850 0.41049 0.41830 0.42102 Eigenvalues --- 0.42558 0.44134 0.44240 0.44686 0.45121 Eigenvalues --- 0.45783 0.46673 0.46864 0.47116 0.47466 Eigenvalues --- 0.47636 0.47692 0.47701 0.47719 0.47727 Eigenvalues --- 0.47765 0.47818 0.48022 0.48262 0.48532 Eigenvalues --- 0.48773 0.49335 0.50027 0.50398 0.50472 Eigenvalues --- 0.50634 0.51107 0.51126 0.51173 0.51220 Eigenvalues --- 0.51255 0.51262 0.51267 0.51280 0.51283 Eigenvalues --- 0.51284 0.51289 0.51294 0.51299 0.51317 Eigenvalues --- 0.51321 0.51329 0.51332 0.51334 0.51335 Eigenvalues --- 0.51345 0.51357 0.51364 0.51367 0.51374 Eigenvalues --- 0.51384 0.51388 0.51391 0.51403 0.51413 Eigenvalues --- 0.51419 0.51425 0.51428 0.51430 0.51446 Eigenvalues --- 0.51455 0.51460 0.51467 0.51474 0.51481 Eigenvalues --- 0.51483 0.51505 0.51509 0.51517 0.51528 Eigenvalues --- 0.51582 0.51898 0.52459 0.54264 0.57491 Eigenvalues --- 0.57533 0.57587 0.57605 0.57624 0.57650 Eigenvalues --- 0.57717 0.57780 0.57807 0.57812 0.57898 Eigenvalues --- 0.87820 RFO step: Lambda=-2.01319428D-02 EMin= 2.16344185D-03 Quartic linear search produced a step of 0.00963. Maximum step size ( 0.063) exceeded in Quadratic search. -- Step size scaled by 0.118 Iteration 1 RMS(Cart)= 0.04409391 RMS(Int)= 0.00019495 Iteration 2 RMS(Cart)= 0.00052797 RMS(Int)= 0.00000676 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000676 ITry= 1 IFail=0 DXMaxC= 2.19D-01 DCOld= 1.00D+10 DXMaxT= 6.31D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.08765 0.00424 0.00015 0.01860 0.01875 5.10640 R2 5.09513 0.00162 0.00015 0.01605 0.01619 5.11132 R3 3.78960 -0.00016 0.00005 0.00477 0.00482 3.79442 R4 3.85858 -0.00335 0.00006 0.00370 0.00377 3.86235 R5 3.79766 0.00048 0.00004 0.00361 0.00365 3.80131 R6 3.85987 -0.00168 0.00008 0.00577 0.00584 3.86571 R7 2.67981 -0.00158 0.00001 0.00045 0.00045 2.68026 R8 2.69234 0.00006 0.00002 0.00185 0.00187 2.69421 R9 2.65451 -0.00036 -0.00001 -0.00139 -0.00140 2.65311 R10 2.88929 0.00003 0.00001 0.00091 0.00092 2.89021 R11 2.06537 -0.00284 -0.00004 -0.00421 -0.00425 2.06112 R12 2.62929 -0.00064 -0.00003 -0.00305 -0.00308 2.62621 R13 2.06661 -0.00283 -0.00003 -0.00409 -0.00412 2.06249 R14 2.63425 -0.00008 -0.00002 -0.00252 -0.00254 2.63171 R15 2.06308 -0.00282 -0.00004 -0.00462 -0.00466 2.05842 R16 2.65071 -0.00127 -0.00001 -0.00165 -0.00166 2.64905 R17 2.89594 -0.00055 0.00001 0.00114 0.00115 2.89710 R18 2.06359 0.00181 0.00001 0.00205 0.00206 2.06565 R19 2.92020 -0.00102 -0.00002 -0.00207 -0.00208 2.91811 R20 2.91961 -0.00114 -0.00001 -0.00124 -0.00125 2.91836 R21 2.07203 0.00017 0.00000 0.00019 0.00019 2.07222 R22 2.07096 0.00047 0.00000 0.00033 0.00033 2.07129 R23 2.07209 0.00052 0.00000 0.00048 0.00048 2.07257 R24 2.07383 0.00056 0.00000 0.00060 0.00060 2.07443 R25 2.07382 0.00065 0.00000 0.00069 0.00070 2.07452 R26 2.07175 0.00066 0.00000 0.00059 0.00059 2.07234 R27 2.06423 0.00102 0.00001 0.00137 0.00138 2.06561 R28 2.91656 -0.00115 -0.00001 -0.00120 -0.00121 2.91536 R29 2.92382 -0.00069 0.00000 -0.00024 -0.00024 2.92358 R30 2.07229 0.00004 0.00000 0.00006 0.00005 2.07234 R31 2.07201 0.00058 0.00000 0.00043 0.00043 2.07244 R32 2.07173 0.00071 0.00000 0.00042 0.00042 2.07216 R33 2.07402 0.00060 0.00000 0.00062 0.00063 2.07465 R34 2.07500 0.00059 0.00000 0.00071 0.00071 2.07570 R35 2.07191 0.00032 0.00000 0.00020 0.00020 2.07211 R36 2.70593 -0.00570 0.00001 -0.00079 -0.00078 2.70515 R37 2.70474 -0.00057 0.00001 0.00151 0.00153 2.70627 R38 2.65967 -0.00091 -0.00002 -0.00207 -0.00208 2.65758 R39 2.88499 0.00043 0.00002 0.00185 0.00187 2.88686 R40 2.06496 -0.00300 -0.00004 -0.00438 -0.00442 2.06054 R41 2.62372 0.00060 -0.00002 -0.00250 -0.00252 2.62119 R42 2.06626 -0.00279 -0.00003 -0.00409 -0.00413 2.06213 R43 2.63711 0.00047 -0.00003 -0.00278 -0.00281 2.63431 R44 2.06269 -0.00289 -0.00004 -0.00456 -0.00460 2.05809 R45 2.64400 -0.00081 -0.00001 -0.00134 -0.00135 2.64265 R46 2.89191 0.00059 0.00001 0.00115 0.00116 2.89308 R47 2.06063 0.00222 0.00001 0.00165 0.00166 2.06229 R48 2.92083 -0.00133 -0.00002 -0.00224 -0.00226 2.91858 R49 2.92251 -0.00079 0.00000 -0.00054 -0.00054 2.92197 R50 2.06435 0.00035 -0.00001 -0.00071 -0.00072 2.06362 R51 2.07235 0.00062 0.00000 0.00054 0.00054 2.07289 R52 2.07446 0.00061 0.00000 0.00076 0.00077 2.07522 R53 2.07199 0.00040 0.00000 0.00030 0.00030 2.07229 R54 2.07259 0.00069 0.00000 0.00064 0.00064 2.07323 R55 2.07207 0.00068 0.00000 0.00078 0.00078 2.07284 R56 2.06367 0.00087 0.00001 0.00142 0.00143 2.06510 R57 2.91613 -0.00239 -0.00001 -0.00201 -0.00202 2.91411 R58 2.92101 -0.00090 -0.00001 -0.00107 -0.00108 2.91993 R59 2.07033 -0.00118 0.00000 -0.00040 -0.00041 2.06992 R60 2.07168 0.00056 0.00000 0.00042 0.00042 2.07210 R61 2.07156 0.00077 0.00000 0.00045 0.00045 2.07202 R62 2.07415 0.00066 0.00000 0.00068 0.00068 2.07483 R63 2.07454 0.00058 0.00000 0.00065 0.00066 2.07520 R64 2.07091 0.00011 0.00000 -0.00001 -0.00001 2.07090 R65 2.68097 -0.00078 0.00000 -0.00014 -0.00013 2.68084 R66 2.69576 -0.00051 0.00001 0.00056 0.00057 2.69632 R67 2.65658 -0.00043 -0.00001 -0.00170 -0.00172 2.65486 R68 2.88699 0.00044 0.00001 0.00165 0.00166 2.88865 R69 2.06568 -0.00297 -0.00004 -0.00432 -0.00436 2.06132 R70 2.62770 -0.00088 -0.00003 -0.00293 -0.00296 2.62474 R71 2.06697 -0.00295 -0.00004 -0.00421 -0.00425 2.06272 R72 2.63617 -0.00057 -0.00002 -0.00238 -0.00240 2.63378 R73 2.06244 -0.00270 -0.00004 -0.00468 -0.00472 2.05771 R74 2.64936 -0.00150 -0.00001 -0.00142 -0.00143 2.64793 R75 2.89859 -0.00169 0.00001 0.00072 0.00073 2.89932 R76 2.06285 0.00162 0.00001 0.00217 0.00218 2.06503 R77 2.92137 -0.00081 -0.00001 -0.00186 -0.00187 2.91949 R78 2.92374 -0.00179 -0.00002 -0.00230 -0.00231 2.92143 R79 2.07148 -0.00054 0.00000 -0.00006 -0.00006 2.07141 R80 2.07154 0.00031 0.00000 0.00029 0.00029 2.07183 R81 2.07220 0.00059 0.00000 0.00046 0.00046 2.07266 R82 2.07353 0.00059 0.00000 0.00059 0.00059 2.07413 R83 2.07378 0.00072 0.00000 0.00078 0.00078 2.07456 R84 2.07141 0.00059 0.00000 0.00056 0.00057 2.07197 R85 2.06703 0.00133 0.00002 0.00229 0.00231 2.06934 R86 2.92139 -0.00236 -0.00002 -0.00299 -0.00301 2.91839 R87 2.93003 -0.00076 -0.00001 -0.00078 -0.00078 2.92924 R88 2.07123 0.00052 0.00000 0.00023 0.00023 2.07146 R89 2.07191 0.00050 0.00000 0.00038 0.00038 2.07230 R90 2.07197 0.00088 0.00000 0.00058 0.00058 2.07255 R91 2.07363 0.00068 0.00000 0.00070 0.00070 2.07432 R92 2.07490 0.00056 0.00000 0.00067 0.00068 2.07557 R93 2.07065 0.00034 0.00000 0.00035 0.00035 2.07100 R94 2.71721 -0.00534 0.00001 -0.00101 -0.00100 2.71621 R95 2.71146 -0.00200 0.00000 -0.00057 -0.00057 2.71089 R96 2.66063 -0.00135 -0.00001 -0.00191 -0.00193 2.65870 R97 2.89068 -0.00125 0.00000 -0.00027 -0.00027 2.89041 R98 2.06354 -0.00298 -0.00004 -0.00453 -0.00457 2.05897 R99 2.62177 0.00036 -0.00002 -0.00216 -0.00218 2.61960 R100 2.06636 -0.00283 -0.00003 -0.00413 -0.00416 2.06219 R101 2.63617 0.00000 -0.00003 -0.00272 -0.00275 2.63343 R102 2.06333 -0.00323 -0.00004 -0.00476 -0.00480 2.05853 R103 2.64273 0.00001 -0.00001 -0.00110 -0.00111 2.64162 R104 2.88856 0.00029 0.00002 0.00189 0.00190 2.89047 R105 2.05870 0.00232 0.00001 0.00188 0.00189 2.06059 R106 2.92083 -0.00062 -0.00002 -0.00182 -0.00184 2.91899 R107 2.92112 -0.00109 0.00000 -0.00046 -0.00047 2.92065 R108 2.06270 0.00067 -0.00001 -0.00037 -0.00038 2.06232 R109 2.07252 0.00050 0.00000 0.00044 0.00044 2.07296 R110 2.07394 0.00071 0.00000 0.00073 0.00073 2.07467 R111 2.07216 0.00047 0.00000 0.00028 0.00028 2.07244 R112 2.07241 0.00063 0.00000 0.00060 0.00060 2.07301 R113 2.07204 0.00073 0.00000 0.00069 0.00069 2.07273 R114 2.06444 0.00106 0.00001 0.00179 0.00180 2.06624 R115 2.91937 -0.00164 0.00000 -0.00060 -0.00060 2.91877 R116 2.92042 -0.00054 0.00000 0.00001 0.00001 2.92043 R117 2.06939 0.00061 0.00000 -0.00003 -0.00003 2.06935 R118 2.07176 0.00057 0.00000 0.00050 0.00051 2.07226 R119 2.07298 0.00049 0.00000 0.00035 0.00035 2.07333 R120 2.07400 0.00066 0.00000 0.00064 0.00065 2.07464 R121 2.07448 0.00058 0.00000 0.00061 0.00061 2.07510 R122 2.07239 0.00002 0.00000 0.00024 0.00024 2.07262 A1 1.51823 0.00285 -0.00004 -0.00365 -0.00369 1.51454 A2 1.94413 -0.00628 0.00000 -0.00426 -0.00428 1.93985 A3 1.28905 0.00182 -0.00004 -0.00426 -0.00432 1.28473 A4 1.83421 -0.00477 -0.00002 -0.00686 -0.00689 1.82732 A5 1.92123 -0.00438 0.00003 -0.00223 -0.00219 1.91904 A6 1.24571 0.00243 0.00003 0.00345 0.00348 1.24918 A7 1.85176 -0.00767 -0.00005 -0.01206 -0.01212 1.83964 A8 2.13364 -0.00368 -0.00001 -0.00312 -0.00314 2.13050 A9 2.05299 0.00323 0.00003 0.00410 0.00412 2.05711 A10 2.08905 0.00052 -0.00001 -0.00049 -0.00050 2.08855 A11 2.07754 -0.00025 -0.00001 -0.00115 -0.00116 2.07638 A12 2.16604 -0.00198 0.00001 0.00069 0.00070 2.16674 A13 2.03956 0.00223 -0.00001 0.00047 0.00047 2.04002 A14 2.08023 -0.00018 -0.00001 -0.00115 -0.00116 2.07907 A15 2.11705 0.00012 0.00002 0.00202 0.00204 2.11909 A16 2.08588 0.00006 -0.00001 -0.00087 -0.00088 2.08500 A17 2.09892 0.00018 0.00001 0.00078 0.00079 2.09971 A18 2.08541 -0.00015 -0.00001 -0.00081 -0.00082 2.08459 A19 2.09883 -0.00003 0.00000 0.00001 0.00001 2.09884 A20 2.07800 0.00000 -0.00002 -0.00241 -0.00243 2.07557 A21 2.11746 0.00012 0.00001 0.00149 0.00151 2.11896 A22 2.08772 -0.00011 0.00001 0.00091 0.00092 2.08864 A23 2.07572 -0.00033 -0.00001 -0.00096 -0.00097 2.07475 A24 2.13133 0.00074 0.00001 0.00100 0.00101 2.13234 A25 2.07421 -0.00042 0.00000 -0.00006 -0.00006 2.07415 A26 1.89198 0.00028 0.00003 0.00295 0.00298 1.89496 A27 1.95217 0.00044 0.00001 0.00106 0.00107 1.95324 A28 1.94428 -0.00036 -0.00001 -0.00093 -0.00094 1.94335 A29 1.85919 -0.00049 -0.00004 -0.00414 -0.00418 1.85501 A30 1.88046 0.00002 0.00000 0.00033 0.00034 1.88080 A31 1.93185 0.00009 0.00000 0.00062 0.00062 1.93247 A32 1.92584 0.00099 0.00003 0.00429 0.00432 1.93015 A33 1.90798 0.00043 0.00001 0.00146 0.00147 1.90945 A34 1.93028 0.00159 0.00005 0.00636 0.00639 1.93668 A35 1.90326 -0.00086 -0.00003 -0.00375 -0.00379 1.89948 A36 1.89611 -0.00116 -0.00004 -0.00449 -0.00454 1.89156 A37 1.89997 -0.00105 -0.00003 -0.00414 -0.00418 1.89579 A38 1.92092 0.00080 0.00003 0.00320 0.00322 1.92414 A39 1.91652 0.00097 0.00003 0.00350 0.00352 1.92004 A40 1.92982 0.00086 0.00004 0.00470 0.00473 1.93455 A41 1.90249 -0.00082 -0.00003 -0.00318 -0.00321 1.89928 A42 1.89576 -0.00101 -0.00004 -0.00466 -0.00471 1.89105 A43 1.89786 -0.00087 -0.00003 -0.00383 -0.00387 1.89399 A44 1.88792 0.00023 0.00000 0.00066 0.00067 1.88859 A45 2.00587 0.00076 0.00004 0.00458 0.00462 2.01049 A46 1.90010 -0.00039 0.00000 -0.00020 -0.00020 1.89991 A47 1.86346 -0.00065 -0.00005 -0.00497 -0.00502 1.85844 A48 1.88102 0.00018 0.00001 0.00055 0.00055 1.88157 A49 1.92122 -0.00015 -0.00001 -0.00086 -0.00087 1.92034 A50 1.93483 0.00174 0.00006 0.00696 0.00699 1.94182 A51 1.90371 0.00015 0.00000 -0.00003 -0.00003 1.90368 A52 1.93963 0.00152 0.00006 0.00764 0.00768 1.94732 A53 1.89937 -0.00104 -0.00003 -0.00422 -0.00426 1.89512 A54 1.89581 -0.00120 -0.00003 -0.00394 -0.00402 1.89179 A55 1.88953 -0.00130 -0.00006 -0.00697 -0.00703 1.88251 A56 1.91529 0.00049 0.00001 0.00184 0.00185 1.91715 A57 1.92047 0.00102 0.00003 0.00400 0.00402 1.92449 A58 1.92726 0.00065 0.00003 0.00378 0.00381 1.93106 A59 1.90118 -0.00084 -0.00003 -0.00361 -0.00364 1.89754 A60 1.90036 -0.00067 -0.00003 -0.00311 -0.00314 1.89722 A61 1.89890 -0.00070 -0.00003 -0.00311 -0.00315 1.89575 A62 2.20023 -0.00682 -0.00002 -0.00691 -0.00693 2.19330 A63 2.00351 0.00405 0.00003 0.00738 0.00742 2.01093 A64 2.07871 0.00278 -0.00001 -0.00035 -0.00036 2.07834 A65 2.07382 0.00007 0.00000 0.00036 0.00037 2.07418 A66 2.18529 -0.00782 -0.00001 -0.00593 -0.00595 2.17934 A67 2.02375 0.00776 0.00001 0.00559 0.00560 2.02935 A68 2.07409 0.00048 0.00000 -0.00008 -0.00008 2.07400 A69 2.12495 -0.00115 0.00001 -0.00011 -0.00011 2.12484 A70 2.08415 0.00067 0.00000 0.00019 0.00019 2.08434 A71 2.10032 -0.00017 0.00000 0.00009 0.00009 2.10041 A72 2.08394 0.00053 0.00000 0.00073 0.00073 2.08467 A73 2.09893 -0.00036 0.00000 -0.00082 -0.00082 2.09810 A74 2.07790 0.00055 -0.00002 -0.00152 -0.00154 2.07636 A75 2.12022 -0.00058 0.00001 0.00084 0.00085 2.12107 A76 2.08506 0.00003 0.00001 0.00068 0.00069 2.08575 A77 2.08257 -0.00161 0.00000 -0.00133 -0.00134 2.08123 A78 2.13189 0.00048 0.00001 0.00229 0.00230 2.13419 A79 2.06752 0.00108 -0.00001 -0.00119 -0.00121 2.06631 A80 1.89075 0.00017 0.00001 0.00075 0.00076 1.89151 A81 1.93712 -0.00001 0.00000 -0.00010 -0.00011 1.93701 A82 1.96891 -0.00047 0.00000 0.00033 0.00034 1.96925 A83 1.87651 -0.00054 -0.00001 -0.00118 -0.00119 1.87532 A84 1.87500 -0.00014 -0.00001 -0.00143 -0.00144 1.87355 A85 1.91209 0.00096 0.00000 0.00149 0.00150 1.91359 A86 1.93170 0.00049 0.00004 0.00435 0.00439 1.93609 A87 1.91483 0.00071 0.00002 0.00280 0.00281 1.91764 A88 1.91531 0.00101 0.00002 0.00308 0.00310 1.91840 A89 1.89726 -0.00086 -0.00004 -0.00449 -0.00453 1.89273 A90 1.90202 -0.00054 -0.00002 -0.00262 -0.00266 1.89936 A91 1.90236 -0.00087 -0.00003 -0.00334 -0.00337 1.89899 A92 1.93558 0.00147 0.00006 0.00698 0.00702 1.94260 A93 1.90674 0.00043 0.00001 0.00104 0.00104 1.90779 A94 1.93138 0.00096 0.00004 0.00489 0.00492 1.93630 A95 1.89366 -0.00118 -0.00005 -0.00553 -0.00558 1.88808 A96 1.89475 -0.00099 -0.00003 -0.00398 -0.00403 1.89072 A97 1.90103 -0.00078 -0.00003 -0.00381 -0.00384 1.89718 A98 1.88243 0.00010 0.00000 0.00041 0.00042 1.88285 A99 1.98740 0.00225 0.00004 0.00519 0.00524 1.99263 A100 1.90913 -0.00128 0.00000 -0.00091 -0.00092 1.90821 A101 1.86332 -0.00108 -0.00004 -0.00436 -0.00440 1.85892 A102 1.87820 0.00034 0.00000 -0.00032 -0.00033 1.87787 A103 1.93890 -0.00038 0.00000 -0.00033 -0.00033 1.93857 A104 1.92754 0.00102 0.00005 0.00568 0.00570 1.93324 A105 1.90429 0.00002 0.00000 0.00025 0.00026 1.90454 A106 1.94457 0.00186 0.00007 0.00867 0.00872 1.95328 A107 1.90009 -0.00102 -0.00004 -0.00475 -0.00479 1.89530 A108 1.89576 -0.00086 -0.00003 -0.00420 -0.00428 1.89148 A109 1.89075 -0.00111 -0.00005 -0.00616 -0.00622 1.88453 A110 1.92002 0.00068 0.00002 0.00286 0.00288 1.92289 A111 1.91991 0.00084 0.00003 0.00370 0.00373 1.92364 A112 1.92251 0.00092 0.00003 0.00378 0.00381 1.92631 A113 1.90070 -0.00082 -0.00003 -0.00357 -0.00360 1.89709 A114 1.90073 -0.00085 -0.00003 -0.00350 -0.00353 1.89720 A115 1.89961 -0.00083 -0.00003 -0.00349 -0.00353 1.89608 A116 2.12248 -0.00063 0.00001 -0.00025 -0.00026 2.12223 A117 2.06446 0.00139 0.00001 0.00227 0.00227 2.06673 A118 2.09094 -0.00056 -0.00001 -0.00114 -0.00116 2.08978 A119 2.07433 0.00013 0.00000 0.00013 0.00013 2.07446 A120 2.17340 -0.00104 0.00000 -0.00147 -0.00148 2.17192 A121 2.03544 0.00091 0.00000 0.00134 0.00135 2.03679 A122 2.07905 -0.00031 -0.00001 -0.00100 -0.00101 2.07804 A123 2.11847 0.00024 0.00001 0.00131 0.00132 2.11979 A124 2.08564 0.00007 0.00000 -0.00031 -0.00031 2.08532 A125 2.09957 0.00026 0.00000 0.00058 0.00058 2.10015 A126 2.08613 -0.00043 -0.00001 -0.00101 -0.00102 2.08511 A127 2.09746 0.00017 0.00000 0.00043 0.00043 2.09789 A128 2.07736 0.00014 -0.00002 -0.00252 -0.00254 2.07481 A129 2.11698 0.00020 0.00001 0.00159 0.00160 2.11858 A130 2.08885 -0.00034 0.00001 0.00093 0.00094 2.08979 A131 2.07414 0.00050 0.00000 -0.00052 -0.00052 2.07362 A132 2.12226 0.00152 0.00000 0.00039 0.00038 2.12264 A133 2.08494 -0.00201 0.00001 0.00024 0.00024 2.08519 A134 1.89725 0.00013 0.00002 0.00212 0.00214 1.89939 A135 1.95228 0.00003 0.00001 0.00103 0.00104 1.95331 A136 1.94083 0.00070 0.00001 0.00118 0.00119 1.94201 A137 1.86401 0.00052 -0.00005 -0.00388 -0.00393 1.86008 A138 1.88297 -0.00080 -0.00001 -0.00194 -0.00195 1.88102 A139 1.92338 -0.00061 0.00001 0.00118 0.00119 1.92457 A140 1.92946 0.00188 0.00004 0.00539 0.00542 1.93488 A141 1.90854 0.00029 0.00001 0.00162 0.00162 1.91016 A142 1.92666 0.00118 0.00005 0.00552 0.00556 1.93221 A143 1.90194 -0.00095 -0.00003 -0.00376 -0.00379 1.89814 A144 1.89577 -0.00150 -0.00004 -0.00467 -0.00473 1.89104 A145 1.90106 -0.00097 -0.00004 -0.00439 -0.00443 1.89663 A146 1.91781 0.00099 0.00003 0.00335 0.00337 1.92118 A147 1.91652 0.00060 0.00002 0.00288 0.00290 1.91942 A148 1.93166 0.00075 0.00004 0.00461 0.00464 1.93630 A149 1.90152 -0.00070 -0.00002 -0.00296 -0.00299 1.89854 A150 1.89597 -0.00090 -0.00004 -0.00433 -0.00437 1.89160 A151 1.89991 -0.00080 -0.00003 -0.00382 -0.00385 1.89605 A152 1.88778 0.00037 -0.00001 -0.00021 -0.00021 1.88756 A153 2.00972 -0.00049 0.00005 0.00465 0.00470 2.01442 A154 1.90289 0.00014 0.00000 0.00016 0.00015 1.90304 A155 1.87311 -0.00058 -0.00005 -0.00577 -0.00582 1.86729 A156 1.88656 -0.00006 0.00001 0.00097 0.00097 1.88753 A157 1.90019 0.00062 -0.00001 -0.00001 -0.00003 1.90017 A158 1.94454 0.00124 0.00006 0.00705 0.00710 1.95163 A159 1.90407 0.00020 0.00000 0.00055 0.00055 1.90462 A160 1.93042 0.00150 0.00005 0.00637 0.00640 1.93682 A161 1.89842 -0.00071 -0.00003 -0.00365 -0.00369 1.89473 A162 1.89409 -0.00114 -0.00004 -0.00446 -0.00453 1.88956 A163 1.89130 -0.00120 -0.00006 -0.00640 -0.00645 1.88484 A164 1.91067 0.00028 0.00001 0.00098 0.00098 1.91165 A165 1.91894 0.00105 0.00003 0.00397 0.00400 1.92294 A166 1.93336 0.00125 0.00005 0.00583 0.00586 1.93922 A167 1.90215 -0.00088 -0.00003 -0.00390 -0.00393 1.89822 A168 1.90041 -0.00079 -0.00003 -0.00339 -0.00343 1.89698 A169 1.89792 -0.00097 -0.00003 -0.00374 -0.00378 1.89413 A170 2.20118 -0.00677 -0.00002 -0.00822 -0.00825 2.19293 A171 2.00732 0.00445 0.00004 0.00819 0.00822 2.01554 A172 2.06916 0.00229 0.00000 0.00075 0.00074 2.06990 A173 2.08096 0.00027 -0.00001 -0.00090 -0.00092 2.08004 A174 2.17024 -0.00634 -0.00001 -0.00513 -0.00514 2.16509 A175 2.02832 0.00610 0.00002 0.00624 0.00626 2.03458 A176 2.07584 0.00018 -0.00001 -0.00029 -0.00029 2.07555 A177 2.12259 -0.00076 0.00001 0.00071 0.00072 2.12331 A178 2.08474 0.00058 -0.00001 -0.00043 -0.00044 2.08430 A179 2.10107 0.00006 0.00000 0.00018 0.00019 2.10125 A180 2.08413 -0.00009 0.00000 -0.00005 -0.00006 2.08407 A181 2.09799 0.00003 0.00000 -0.00013 -0.00013 2.09786 A182 2.07780 0.00033 -0.00001 -0.00095 -0.00096 2.07684 A183 2.12428 -0.00039 0.00001 0.00086 0.00087 2.12515 A184 2.08110 0.00007 0.00000 0.00008 0.00008 2.08118 A185 2.08511 -0.00133 -0.00001 -0.00141 -0.00141 2.08370 A186 2.14656 -0.00028 0.00000 0.00065 0.00065 2.14721 A187 2.04969 0.00163 0.00000 0.00061 0.00060 2.05029 A188 1.89270 0.00013 -0.00001 -0.00062 -0.00062 1.89208 A189 1.90988 0.00013 0.00001 0.00132 0.00132 1.91120 A190 1.98450 -0.00041 0.00003 0.00237 0.00239 1.98689 A191 1.88035 -0.00053 -0.00003 -0.00297 -0.00299 1.87736 A192 1.88139 -0.00049 -0.00002 -0.00326 -0.00328 1.87811 A193 1.91202 0.00114 0.00001 0.00274 0.00275 1.91477 A194 1.92586 0.00128 0.00004 0.00482 0.00485 1.93071 A195 1.91713 0.00075 0.00003 0.00332 0.00334 1.92047 A196 1.91359 0.00076 0.00002 0.00291 0.00293 1.91652 A197 1.89946 -0.00106 -0.00004 -0.00444 -0.00449 1.89497 A198 1.90163 -0.00094 -0.00003 -0.00339 -0.00343 1.89820 A199 1.90593 -0.00083 -0.00003 -0.00341 -0.00344 1.90248 A200 1.93675 0.00161 0.00006 0.00763 0.00767 1.94442 A201 1.90574 0.00034 0.00001 0.00104 0.00104 1.90678 A202 1.93272 0.00079 0.00004 0.00466 0.00468 1.93740 A203 1.89145 -0.00127 -0.00005 -0.00640 -0.00646 1.88499 A204 1.89642 -0.00090 -0.00003 -0.00378 -0.00384 1.89258 A205 1.89995 -0.00066 -0.00003 -0.00359 -0.00362 1.89633 A206 1.88803 0.00038 0.00001 0.00084 0.00085 1.88888 A207 1.98378 0.00006 0.00003 0.00302 0.00305 1.98683 A208 1.90648 -0.00035 -0.00001 -0.00115 -0.00116 1.90532 A209 1.87517 -0.00088 -0.00001 -0.00172 -0.00173 1.87344 A210 1.87436 -0.00009 -0.00001 -0.00119 -0.00120 1.87316 A211 1.93216 0.00086 0.00000 -0.00001 -0.00001 1.93214 A212 1.93372 0.00060 0.00005 0.00631 0.00634 1.94006 A213 1.90688 0.00033 0.00001 0.00103 0.00103 1.90791 A214 1.93868 0.00180 0.00006 0.00693 0.00697 1.94565 A215 1.89683 -0.00064 -0.00003 -0.00391 -0.00395 1.89288 A216 1.89565 -0.00090 -0.00004 -0.00459 -0.00466 1.89099 A217 1.89114 -0.00129 -0.00005 -0.00629 -0.00634 1.88480 A218 1.92018 0.00059 0.00002 0.00273 0.00275 1.92293 A219 1.91995 0.00081 0.00003 0.00346 0.00348 1.92343 A220 1.92569 0.00076 0.00003 0.00344 0.00346 1.92916 A221 1.90061 -0.00077 -0.00003 -0.00345 -0.00348 1.89713 A222 1.89762 -0.00069 -0.00003 -0.00317 -0.00320 1.89443 A223 1.89935 -0.00075 -0.00003 -0.00324 -0.00327 1.89607 D1 -2.73803 -0.00553 0.00023 -0.01264 -0.01241 -2.75044 D2 1.79567 -0.00233 0.00027 -0.00460 -0.00434 1.79133 D3 -2.69889 -0.01144 0.00036 -0.03314 -0.03278 -2.73167 D4 1.82402 -0.00495 0.00042 -0.02155 -0.02113 1.80289 D5 0.80101 0.00012 0.00007 0.00449 0.00454 0.80556 D6 -2.47247 0.00078 0.00012 0.00872 0.00884 -2.46363 D7 2.16674 -0.00075 0.00002 -0.00335 -0.00333 2.16342 D8 -1.10674 -0.00009 0.00007 0.00089 0.00097 -1.10577 D9 1.27687 -0.00405 0.00002 -0.01077 -0.01074 1.26613 D10 -1.82288 -0.00454 -0.00003 -0.01443 -0.01445 -1.83733 D11 -0.61459 0.00123 0.00002 -0.00694 -0.00693 -0.62152 D12 2.56885 0.00074 -0.00003 -0.01060 -0.01065 2.55820 D13 0.84503 -0.00260 0.00004 -0.01112 -0.01109 0.83393 D14 -2.40737 -0.00057 0.00010 -0.00196 -0.00185 -2.40923 D15 2.16474 -0.00319 0.00006 -0.01150 -0.01144 2.15330 D16 -1.08766 -0.00115 0.00013 -0.00234 -0.00220 -1.08986 D17 1.19586 0.00081 0.00004 0.00372 0.00374 1.19960 D18 -1.83059 0.00087 -0.00013 -0.00389 -0.00402 -1.83461 D19 -0.65852 0.00297 -0.00002 0.00219 0.00218 -0.65634 D20 2.59822 0.00303 -0.00019 -0.00541 -0.00559 2.59263 D21 3.10834 0.00052 0.00004 0.00290 0.00293 3.11127 D22 -0.02319 0.00022 0.00003 0.00186 0.00189 -0.02130 D23 0.10128 -0.00034 -0.00002 -0.00175 -0.00177 0.09951 D24 -3.03026 -0.00063 -0.00003 -0.00279 -0.00281 -3.03307 D25 -3.08895 -0.00001 -0.00003 -0.00168 -0.00172 -3.09067 D26 -0.01485 -0.00027 -0.00003 -0.00196 -0.00199 -0.01684 D27 -0.07575 0.00030 0.00002 0.00223 0.00225 -0.07349 D28 2.99836 0.00003 0.00003 0.00195 0.00198 3.00034 D29 3.08970 0.00028 0.00002 0.00197 0.00199 3.09169 D30 -0.05804 0.00028 0.00001 0.00104 0.00105 -0.05700 D31 -0.06123 0.00052 0.00003 0.00293 0.00296 -0.05827 D32 3.07421 0.00053 0.00002 0.00200 0.00202 3.07623 D33 0.14621 0.00048 0.00005 0.00398 0.00403 0.15024 D34 2.19090 0.00031 0.00003 0.00137 0.00139 2.19229 D35 -1.91992 0.00049 0.00003 0.00227 0.00230 -1.91762 D36 -2.98552 0.00020 0.00004 0.00297 0.00301 -2.98251 D37 -0.94083 0.00003 0.00002 0.00036 0.00038 -0.94046 D38 1.23153 0.00021 0.00002 0.00126 0.00129 1.23282 D39 3.13751 0.00009 0.00001 0.00120 0.00121 3.13872 D40 -0.01161 -0.00015 -0.00001 -0.00090 -0.00091 -0.01252 D41 -0.01026 0.00010 0.00000 0.00027 0.00027 -0.00999 D42 3.12381 -0.00015 -0.00002 -0.00184 -0.00185 3.12196 D43 -3.10791 0.00010 0.00000 0.00061 0.00062 -3.10730 D44 0.03820 0.00011 0.00001 0.00149 0.00151 0.03971 D45 0.02615 -0.00014 -0.00002 -0.00149 -0.00150 0.02465 D46 -3.11091 -0.00013 -0.00001 -0.00060 -0.00061 -3.11152 D47 0.00572 -0.00021 -0.00002 -0.00214 -0.00216 0.00356 D48 -3.07061 0.00000 -0.00003 -0.00191 -0.00194 -3.07256 D49 -3.13132 -0.00020 -0.00001 -0.00124 -0.00125 -3.13257 D50 0.07553 0.00001 -0.00002 -0.00102 -0.00103 0.07450 D51 0.52028 0.00056 0.00003 0.00349 0.00352 0.52381 D52 2.60016 0.00039 0.00000 0.00055 0.00055 2.60071 D53 -1.51918 0.00043 0.00002 0.00258 0.00261 -1.51657 D54 -2.68874 0.00030 0.00004 0.00318 0.00322 -2.68553 D55 -0.60887 0.00013 0.00001 0.00024 0.00024 -0.60862 D56 1.55498 0.00017 0.00003 0.00227 0.00230 1.55728 D57 -0.99946 -0.00015 0.00000 -0.00066 -0.00066 -1.00013 D58 -3.09251 0.00003 0.00001 0.00040 0.00040 -3.09210 D59 1.09895 0.00006 0.00001 0.00065 0.00066 1.09960 D60 1.06487 0.00013 0.00001 0.00096 0.00097 1.06583 D61 -1.02818 0.00031 0.00002 0.00202 0.00203 -1.02614 D62 -3.11991 0.00035 0.00002 0.00226 0.00229 -3.11762 D63 3.10444 -0.00008 0.00000 -0.00069 -0.00070 3.10374 D64 1.01140 0.00010 0.00001 0.00036 0.00037 1.01177 D65 -1.08033 0.00014 0.00001 0.00061 0.00062 -1.07971 D66 -1.07480 -0.00008 0.00000 0.00037 0.00038 -1.07443 D67 3.11398 -0.00017 0.00000 0.00010 0.00010 3.11408 D68 1.01970 -0.00027 0.00000 -0.00037 -0.00037 1.01933 D69 3.13536 -0.00023 -0.00003 -0.00290 -0.00293 3.13242 D70 1.04095 -0.00033 -0.00003 -0.00318 -0.00321 1.03774 D71 -1.05333 -0.00042 -0.00004 -0.00364 -0.00368 -1.05701 D72 1.10895 0.00030 0.00001 0.00153 0.00154 1.11049 D73 -0.98546 0.00020 0.00001 0.00126 0.00127 -0.98420 D74 -3.07974 0.00011 0.00000 0.00079 0.00080 -3.07894 D75 -0.96322 -0.00027 0.00001 -0.00007 -0.00006 -0.96329 D76 -3.05431 -0.00015 0.00002 0.00088 0.00090 -3.05342 D77 1.14698 0.00042 0.00005 0.00482 0.00489 1.15187 D78 1.13023 0.00003 0.00001 0.00006 0.00005 1.13028 D79 -0.96086 0.00015 0.00002 0.00100 0.00101 -0.95985 D80 -3.04276 0.00072 0.00005 0.00495 0.00501 -3.03775 D81 -3.11586 -0.00019 -0.00002 -0.00252 -0.00255 -3.11841 D82 1.07624 -0.00007 -0.00001 -0.00158 -0.00159 1.07465 D83 -1.00565 0.00050 0.00003 0.00236 0.00240 -1.00325 D84 -1.12366 -0.00005 -0.00001 -0.00094 -0.00094 -1.12460 D85 3.06779 0.00004 0.00000 -0.00013 -0.00013 3.06766 D86 0.97132 -0.00016 -0.00001 -0.00124 -0.00125 0.97007 D87 3.11566 -0.00022 -0.00001 -0.00192 -0.00194 3.11373 D88 1.02393 -0.00013 -0.00001 -0.00112 -0.00112 1.02281 D89 -1.07254 -0.00033 -0.00002 -0.00222 -0.00224 -1.07478 D90 1.08956 0.00053 0.00004 0.00416 0.00420 1.09376 D91 -1.00217 0.00062 0.00005 0.00496 0.00501 -0.99716 D92 -3.09864 0.00042 0.00004 0.00386 0.00389 -3.09475 D93 3.11580 0.00002 -0.00003 -0.00148 -0.00151 3.11429 D94 0.00293 -0.00042 -0.00002 -0.00258 -0.00259 0.00034 D95 -0.06927 0.00054 0.00002 0.00248 0.00249 -0.06678 D96 3.10105 0.00010 0.00003 0.00138 0.00141 3.10246 D97 -3.11459 -0.00050 0.00004 0.00130 0.00135 -3.11324 D98 -0.02654 -0.00161 0.00001 -0.00405 -0.00403 -0.03057 D99 0.06571 -0.00070 -0.00001 -0.00190 -0.00191 0.06380 D100 -3.12942 -0.00181 -0.00004 -0.00725 -0.00729 -3.13672 D101 -3.11066 -0.00018 0.00000 -0.00080 -0.00080 -3.11146 D102 0.02894 -0.00013 -0.00001 -0.00145 -0.00146 0.02748 D103 0.00483 -0.00003 -0.00001 0.00002 0.00001 0.00484 D104 -3.13876 0.00003 -0.00003 -0.00063 -0.00065 -3.13941 D105 -0.15578 0.00022 0.00000 0.00190 0.00191 -0.15387 D106 1.90058 -0.00034 0.00000 0.00086 0.00086 1.90145 D107 -2.22914 0.00056 0.00001 0.00298 0.00300 -2.22614 D108 3.01380 -0.00011 0.00002 0.00090 0.00092 3.01472 D109 -1.21302 -0.00067 0.00001 -0.00014 -0.00013 -1.21314 D110 0.94045 0.00024 0.00002 0.00198 0.00201 0.94245 D111 -3.12824 -0.00013 0.00000 -0.00043 -0.00043 -3.12867 D112 0.01609 -0.00030 0.00000 -0.00021 -0.00021 0.01588 D113 0.01134 -0.00007 -0.00002 -0.00108 -0.00109 0.01025 D114 -3.12751 -0.00024 -0.00001 -0.00087 -0.00087 -3.12838 D115 3.12021 0.00074 0.00002 0.00277 0.00279 3.12300 D116 -0.02015 0.00021 0.00001 0.00089 0.00089 -0.01926 D117 -0.01865 0.00056 0.00002 0.00298 0.00301 -0.01564 D118 3.12418 0.00003 0.00001 0.00110 0.00111 3.12529 D119 -0.02115 0.00040 0.00000 0.00017 0.00018 -0.02098 D120 -3.11119 0.00148 0.00002 0.00522 0.00524 -3.10594 D121 3.12168 -0.00014 -0.00001 -0.00172 -0.00173 3.11995 D122 0.03164 0.00095 0.00001 0.00333 0.00334 0.03498 D123 0.40233 0.00023 0.00004 0.00245 0.00249 0.40481 D124 2.46677 0.00031 0.00001 0.00042 0.00043 2.46721 D125 -1.63563 0.00046 0.00004 0.00310 0.00314 -1.63248 D126 -2.79236 -0.00095 0.00001 -0.00286 -0.00286 -2.79522 D127 -0.72792 -0.00088 -0.00001 -0.00490 -0.00491 -0.73283 D128 1.45287 -0.00072 0.00001 -0.00221 -0.00220 1.45067 D129 -0.99184 -0.00019 -0.00001 -0.00063 -0.00064 -0.99247 D130 -3.08547 0.00010 0.00000 0.00040 0.00039 -3.08508 D131 1.10802 0.00010 0.00000 0.00087 0.00088 1.10890 D132 1.07317 -0.00032 0.00000 -0.00049 -0.00050 1.07267 D133 -1.02047 -0.00003 0.00000 0.00053 0.00053 -1.01993 D134 -3.11016 -0.00003 0.00001 0.00101 0.00102 -3.10915 D135 3.10561 -0.00028 -0.00002 -0.00206 -0.00208 3.10353 D136 1.01198 0.00002 -0.00001 -0.00103 -0.00104 1.01093 D137 -1.07772 0.00002 -0.00001 -0.00056 -0.00056 -1.07828 D138 -1.09977 -0.00052 -0.00003 -0.00277 -0.00280 -1.10258 D139 3.09698 -0.00025 -0.00001 -0.00090 -0.00091 3.09607 D140 1.00405 -0.00016 0.00000 0.00011 0.00012 1.00417 D141 3.10091 -0.00036 -0.00003 -0.00295 -0.00299 3.09792 D142 1.01448 -0.00009 -0.00002 -0.00109 -0.00110 1.01338 D143 -1.07845 0.00000 -0.00001 -0.00007 -0.00007 -1.07852 D144 1.06751 -0.00015 -0.00002 -0.00155 -0.00157 1.06594 D145 -1.01892 0.00012 0.00000 0.00032 0.00032 -1.01860 D146 -3.11185 0.00021 0.00001 0.00133 0.00135 -3.11050 D147 -0.97763 -0.00083 0.00002 -0.00059 -0.00058 -0.97821 D148 -3.06550 -0.00020 0.00004 0.00163 0.00167 -3.06383 D149 1.13088 0.00001 0.00006 0.00373 0.00380 1.13468 D150 1.09774 -0.00011 0.00002 0.00004 0.00005 1.09779 D151 -0.99012 0.00052 0.00004 0.00226 0.00229 -0.98783 D152 -3.07693 0.00073 0.00006 0.00437 0.00443 -3.07250 D153 3.14075 -0.00054 0.00000 -0.00308 -0.00310 3.13765 D154 1.05288 0.00009 0.00001 -0.00086 -0.00085 1.05203 D155 -1.03393 0.00030 0.00003 0.00124 0.00128 -1.03264 D156 -1.01499 -0.00091 -0.00004 -0.00349 -0.00353 -1.01852 D157 -3.10875 -0.00085 -0.00003 -0.00321 -0.00324 -3.11199 D158 1.08045 -0.00094 -0.00004 -0.00362 -0.00366 1.07679 D159 -3.05561 -0.00052 -0.00004 -0.00331 -0.00335 -3.05896 D160 1.13381 -0.00047 -0.00003 -0.00303 -0.00306 1.13075 D161 -0.96017 -0.00056 -0.00004 -0.00344 -0.00347 -0.96365 D162 1.19368 0.00079 0.00001 0.00231 0.00232 1.19600 D163 -0.90008 0.00084 0.00001 0.00259 0.00260 -0.89748 D164 -2.99407 0.00075 0.00001 0.00218 0.00219 -2.99188 D165 3.13585 0.00168 0.00004 0.00682 0.00686 -3.14048 D166 -0.01263 0.00102 0.00006 0.00607 0.00612 -0.00651 D167 0.10672 -0.00051 -0.00003 -0.00269 -0.00272 0.10400 D168 -3.04177 -0.00117 -0.00001 -0.00345 -0.00345 -3.04522 D169 -3.12969 -0.00124 -0.00004 -0.00513 -0.00518 -3.13486 D170 -0.05371 -0.00121 0.00000 -0.00328 -0.00328 -0.05699 D171 -0.09684 0.00075 0.00003 0.00391 0.00394 -0.09290 D172 2.97914 0.00078 0.00006 0.00577 0.00583 2.98497 D173 3.10897 -0.00013 0.00001 0.00003 0.00003 3.10900 D174 -0.03991 -0.00016 0.00000 -0.00068 -0.00068 -0.04059 D175 -0.02627 0.00049 -0.00001 0.00073 0.00072 -0.02555 D176 3.10804 0.00046 -0.00002 0.00002 0.00001 3.10804 D177 0.13264 0.00151 0.00006 0.00921 0.00927 0.14191 D178 2.18660 0.00225 0.00002 0.00639 0.00641 2.19301 D179 -1.93781 0.00200 0.00005 0.00956 0.00961 -1.92820 D180 -3.01571 0.00086 0.00008 0.00847 0.00855 -3.00716 D181 -0.96175 0.00160 0.00004 0.00565 0.00568 -0.95607 D182 1.19703 0.00135 0.00007 0.00881 0.00888 1.20591 D183 3.11243 0.00045 0.00003 0.00320 0.00323 3.11566 D184 -0.03713 0.00051 0.00002 0.00274 0.00276 -0.03437 D185 -0.03647 0.00042 0.00002 0.00249 0.00251 -0.03396 D186 3.09715 0.00048 0.00001 0.00202 0.00204 3.09919 D187 -3.09685 -0.00045 -0.00003 -0.00269 -0.00271 -3.09956 D188 0.04744 -0.00023 -0.00002 -0.00147 -0.00148 0.04595 D189 0.03679 -0.00040 -0.00003 -0.00315 -0.00318 0.03360 D190 -3.10211 -0.00017 -0.00002 -0.00193 -0.00195 -3.10406 D191 0.01949 -0.00038 -0.00001 -0.00180 -0.00181 0.01768 D192 -3.05792 -0.00055 -0.00004 -0.00362 -0.00366 -3.06159 D193 -3.11940 -0.00016 0.00000 -0.00056 -0.00056 -3.11996 D194 0.08638 -0.00032 -0.00003 -0.00239 -0.00242 0.08396 D195 0.66537 0.00036 0.00001 0.00205 0.00205 0.66742 D196 2.75994 -0.00043 -0.00003 -0.00248 -0.00251 2.75743 D197 -1.38213 0.00014 0.00000 0.00093 0.00093 -1.38120 D198 -2.54224 0.00048 0.00004 0.00389 0.00393 -2.53831 D199 -0.44766 -0.00031 0.00000 -0.00064 -0.00064 -0.44830 D200 1.69345 0.00027 0.00003 0.00277 0.00281 1.69626 D201 -0.96097 0.00016 0.00000 0.00084 0.00084 -0.96013 D202 -3.05498 -0.00002 0.00001 0.00110 0.00111 -3.05387 D203 1.13702 0.00027 0.00002 0.00209 0.00211 1.13913 D204 1.11280 0.00065 0.00000 0.00159 0.00158 1.11438 D205 -0.98121 0.00047 0.00001 0.00185 0.00186 -0.97935 D206 -3.07240 0.00076 0.00002 0.00283 0.00285 -3.06955 D207 -3.12953 -0.00033 -0.00003 -0.00229 -0.00232 -3.13186 D208 1.05965 -0.00050 -0.00002 -0.00203 -0.00205 1.05759 D209 -1.03154 -0.00022 -0.00002 -0.00105 -0.00106 -1.03260 D210 -1.16680 0.00017 0.00001 0.00074 0.00075 -1.16605 D211 3.02511 0.00004 0.00001 0.00050 0.00051 3.02562 D212 0.92712 0.00017 0.00001 0.00045 0.00046 0.92758 D213 3.03737 0.00011 -0.00001 -0.00133 -0.00134 3.03603 D214 0.94610 -0.00002 -0.00001 -0.00158 -0.00159 0.94451 D215 -1.15189 0.00010 -0.00001 -0.00163 -0.00164 -1.15353 D216 1.00834 0.00027 0.00004 0.00377 0.00381 1.01216 D217 -1.08293 0.00014 0.00004 0.00353 0.00357 -1.07936 D218 3.10227 0.00026 0.00004 0.00347 0.00351 3.10578 D219 -0.92133 0.00008 0.00001 0.00098 0.00099 -0.92034 D220 -3.01751 0.00006 0.00001 0.00074 0.00075 -3.01676 D221 1.18700 0.00050 0.00005 0.00440 0.00446 1.19146 D222 1.18130 -0.00017 0.00000 -0.00053 -0.00054 1.18076 D223 -0.91489 -0.00020 0.00000 -0.00077 -0.00077 -0.91566 D224 -2.99356 0.00024 0.00003 0.00290 0.00293 -2.99063 D225 -3.06388 -0.00023 -0.00002 -0.00251 -0.00254 -3.06642 D226 1.12312 -0.00026 -0.00002 -0.00275 -0.00277 1.12034 D227 -0.95556 0.00018 0.00001 0.00091 0.00093 -0.95462 D228 -1.15962 0.00027 -0.00001 -0.00143 -0.00144 -1.16106 D229 3.03445 0.00053 0.00000 0.00031 0.00032 3.03477 D230 0.93628 0.00025 -0.00001 -0.00135 -0.00136 0.93493 D231 3.07530 -0.00022 -0.00001 -0.00180 -0.00181 3.07349 D232 0.98618 0.00004 0.00001 -0.00006 -0.00005 0.98614 D233 -1.11198 -0.00024 -0.00001 -0.00172 -0.00173 -1.11371 D234 1.04590 0.00017 0.00005 0.00451 0.00456 1.05046 D235 -1.04321 0.00043 0.00007 0.00625 0.00632 -1.03689 D236 -3.14138 0.00015 0.00005 0.00459 0.00464 -3.13674 D237 -3.03980 -0.00060 -0.00016 -0.00938 -0.00951 -3.04930 D238 0.19738 -0.00131 -0.00014 -0.01241 -0.01253 0.18485 D239 -0.01702 -0.00057 0.00002 -0.00112 -0.00110 -0.01813 D240 -3.06303 -0.00128 0.00003 -0.00416 -0.00412 -3.06716 D241 3.05399 0.00005 0.00016 0.01034 0.01054 3.06453 D242 -0.15418 0.00049 0.00011 0.00756 0.00770 -0.14648 D243 0.01826 0.00077 0.00001 0.00403 0.00404 0.02230 D244 3.09327 0.00120 -0.00004 0.00125 0.00120 3.09448 D245 -3.12694 0.00023 0.00001 0.00056 0.00056 -3.12638 D246 0.00903 0.00006 -0.00003 -0.00155 -0.00157 0.00746 D247 -0.07329 0.00023 -0.00001 0.00277 0.00277 -0.07052 D248 3.06268 0.00006 -0.00004 0.00066 0.00064 3.06332 D249 -0.27158 0.00036 0.00000 0.00418 0.00419 -0.26739 D250 1.77512 -0.00013 -0.00003 0.00101 0.00099 1.77611 D251 -2.36399 0.00116 0.00002 0.00723 0.00725 -2.35674 D252 2.96298 -0.00006 0.00002 0.00156 0.00158 2.96456 D253 -1.27350 -0.00055 -0.00001 -0.00161 -0.00162 -1.27513 D254 0.87057 0.00074 0.00003 0.00461 0.00464 0.87521 D255 3.14094 0.00003 0.00002 0.00120 0.00121 -3.14103 D256 -0.00188 0.00023 0.00000 0.00127 0.00126 -0.00061 D257 -0.00630 -0.00014 -0.00002 -0.00092 -0.00093 -0.00723 D258 3.13406 0.00006 -0.00003 -0.00085 -0.00088 3.13319 D259 3.14082 -0.00021 0.00003 0.00055 0.00058 3.14140 D260 0.00314 -0.00002 0.00003 0.00180 0.00183 0.00497 D261 -0.00199 -0.00001 0.00001 0.00062 0.00063 -0.00136 D262 -3.13968 0.00018 0.00001 0.00187 0.00189 -3.13779 D263 -0.01153 -0.00046 -0.00004 -0.00445 -0.00448 -0.01601 D264 -3.09021 -0.00081 0.00001 -0.00183 -0.00181 -3.09201 D265 3.13398 -0.00028 -0.00003 -0.00319 -0.00322 3.13076 D266 0.05530 -0.00063 0.00002 -0.00057 -0.00055 0.05475 D267 0.34639 0.00017 0.00015 0.00669 0.00685 0.35323 D268 2.42727 -0.00064 0.00016 0.00698 0.00715 2.43443 D269 -1.68868 0.00026 0.00017 0.00827 0.00844 -1.68024 D270 -2.86052 0.00050 0.00011 0.00389 0.00399 -2.85652 D271 -0.77963 -0.00031 0.00011 0.00418 0.00429 -0.77533 D272 1.38760 0.00059 0.00012 0.00546 0.00558 1.39318 D273 -0.93144 -0.00002 0.00001 0.00148 0.00148 -0.92996 D274 -3.02559 0.00001 0.00001 0.00183 0.00184 -3.02376 D275 1.16315 0.00010 0.00001 0.00215 0.00216 1.16531 D276 1.12302 -0.00009 -0.00001 -0.00023 -0.00023 1.12278 D277 -0.97113 -0.00006 -0.00001 0.00013 0.00012 -0.97101 D278 -3.06558 0.00003 0.00000 0.00045 0.00045 -3.06513 D279 -3.11803 -0.00036 -0.00005 -0.00429 -0.00434 -3.12237 D280 1.07100 -0.00033 -0.00004 -0.00394 -0.00398 1.06702 D281 -1.02344 -0.00024 -0.00004 -0.00361 -0.00366 -1.02710 D282 -1.17616 -0.00063 -0.00003 -0.00403 -0.00408 -1.18024 D283 3.02324 -0.00027 -0.00001 -0.00148 -0.00149 3.02176 D284 0.93145 -0.00016 0.00000 -0.00058 -0.00058 0.93087 D285 3.00823 -0.00020 -0.00003 -0.00247 -0.00250 3.00572 D286 0.92444 0.00016 0.00000 0.00009 0.00008 0.92453 D287 -1.16735 0.00027 0.00000 0.00098 0.00099 -1.16636 D288 0.96674 0.00010 0.00001 0.00141 0.00142 0.96816 D289 -1.11704 0.00046 0.00004 0.00397 0.00401 -1.11303 D290 3.07435 0.00057 0.00004 0.00486 0.00492 3.07927 D291 -0.92445 -0.00005 0.00001 -0.00036 -0.00036 -0.92481 D292 -3.01373 0.00016 0.00001 -0.00008 -0.00007 -3.01380 D293 1.18415 0.00043 0.00004 0.00275 0.00280 1.18694 D294 1.16376 -0.00014 0.00003 0.00136 0.00138 1.16514 D295 -0.92552 0.00007 0.00003 0.00164 0.00167 -0.92385 D296 -3.01083 0.00034 0.00006 0.00447 0.00454 -3.00629 D297 -3.07773 -0.00029 0.00000 -0.00108 -0.00108 -3.07881 D298 1.11618 -0.00008 0.00001 -0.00080 -0.00079 1.11539 D299 -0.96913 0.00019 0.00003 0.00204 0.00208 -0.96705 D300 -1.04077 -0.00020 -0.00002 -0.00194 -0.00196 -1.04273 D301 -3.13454 -0.00013 -0.00002 -0.00158 -0.00159 -3.13613 D302 1.05294 -0.00020 -0.00002 -0.00195 -0.00197 1.05097 D303 -3.08450 -0.00042 -0.00002 -0.00167 -0.00169 -3.08619 D304 1.10491 -0.00034 -0.00001 -0.00130 -0.00132 1.10359 D305 -0.99079 -0.00041 -0.00002 -0.00168 -0.00169 -0.99248 D306 1.15649 0.00022 0.00001 0.00109 0.00110 1.15759 D307 -0.93729 0.00029 0.00001 0.00146 0.00147 -0.93582 D308 -3.03299 0.00023 0.00001 0.00109 0.00109 -3.03190 Item Value Threshold Converged? Maximum Force 0.011439 0.000450 NO RMS Force 0.001410 0.000300 NO Maximum Displacement 0.219377 0.001800 NO RMS Displacement 0.044005 0.001200 NO Predicted change in Energy=-2.326724D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 14:42:38 2017, MaxMem= 2147483648 cpu: 121.2 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 6.98D-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 0.023700 -0.020757 -1.102005 2 33 0 -1.843505 -0.130547 0.848207 3 33 0 1.861643 0.128240 0.876803 4 6 0 -3.539979 -0.971673 0.180203 5 6 0 -3.537896 -2.166144 -0.584587 6 6 0 -4.764511 -2.717931 -0.987164 7 1 0 -4.764808 -3.609929 -1.614832 8 6 0 -5.974337 -2.156858 -0.596178 9 1 0 -6.917402 -2.599239 -0.921956 10 6 0 -5.973565 -1.031798 0.224608 11 1 0 -6.926461 -0.618193 0.552372 12 6 0 -4.777188 -0.422810 0.628220 13 6 0 -2.272012 -2.916756 -1.000861 14 1 0 -1.417206 -2.469686 -0.486762 15 6 0 -2.311645 -4.398293 -0.567241 16 1 0 -2.450508 -4.479038 0.517502 17 1 0 -1.367156 -4.882946 -0.840075 18 1 0 -3.133692 -4.929985 -1.061626 19 6 0 -2.022442 -2.798584 -2.520303 20 1 0 -2.855706 -3.245443 -3.078002 21 1 0 -1.095206 -3.320526 -2.790394 22 1 0 -1.930571 -1.747714 -2.820043 23 6 0 -4.840777 0.756621 1.605578 24 1 0 -3.954352 1.377060 1.450292 25 6 0 -6.060578 1.685654 1.435183 26 1 0 -6.130381 2.066053 0.409008 27 1 0 -5.959945 2.538078 2.117800 28 1 0 -6.997327 1.169657 1.677352 29 6 0 -4.788583 0.210630 3.052180 30 1 0 -5.680947 -0.396235 3.253904 31 1 0 -4.756678 1.040468 3.771115 32 1 0 -3.898746 -0.413284 3.197988 33 6 0 -1.886741 1.776816 0.115069 34 6 0 -2.412959 2.170468 -1.156674 35 6 0 -2.399761 3.533183 -1.503951 36 1 0 -2.826494 3.836200 -2.460524 37 6 0 -1.862654 4.495710 -0.661907 38 1 0 -1.875250 5.548407 -0.949070 39 6 0 -1.302703 4.106954 0.554070 40 1 0 -0.867466 4.867051 1.201333 41 6 0 -1.289093 2.768244 0.958149 42 6 0 -3.032422 1.218286 -2.178127 43 1 0 -2.859851 0.194232 -1.842705 44 6 0 -4.560307 1.424065 -2.270477 45 1 0 -5.031200 1.293811 -1.293846 46 1 0 -4.993614 0.693791 -2.964877 47 1 0 -4.780041 2.435385 -2.637772 48 6 0 -2.403672 1.355016 -3.584127 49 1 0 -2.579022 2.352926 -4.003629 50 1 0 -2.856286 0.616359 -4.257303 51 1 0 -1.321216 1.181275 -3.548115 52 6 0 -0.698254 2.427555 2.328787 53 1 0 -0.443840 1.364781 2.329694 54 6 0 0.600104 3.189222 2.663661 55 1 0 1.358039 3.023488 1.890439 56 1 0 0.992450 2.826651 3.621229 57 1 0 0.429520 4.268499 2.754731 58 6 0 -1.770744 2.651999 3.418241 59 1 0 -2.119550 3.692863 3.397464 60 1 0 -1.352765 2.440591 4.411484 61 1 0 -2.628408 1.990605 3.251188 62 6 0 3.542207 0.993695 0.188987 63 6 0 3.504838 2.195799 -0.563398 64 6 0 4.713668 2.749832 -1.016724 65 1 0 4.686809 3.657201 -1.621550 66 6 0 5.937794 2.173057 -0.703613 67 1 0 6.864521 2.605115 -1.085675 68 6 0 5.974852 1.043035 0.111355 69 1 0 6.941640 0.622150 0.383144 70 6 0 4.798796 0.441725 0.579068 71 6 0 2.224589 2.944292 -0.934018 72 1 0 1.383467 2.486415 -0.407710 73 6 0 2.271349 4.422735 -0.488118 74 1 0 2.482843 4.500389 0.584621 75 1 0 1.303676 4.896157 -0.691817 76 1 0 3.050822 4.968011 -1.034074 77 6 0 1.939522 2.851040 -2.450596 78 1 0 2.709078 3.395480 -3.012780 79 1 0 0.959451 3.291446 -2.675739 80 1 0 1.939942 1.807148 -2.785967 81 6 0 4.890899 -0.735705 1.558414 82 1 0 4.068263 -1.425102 1.341321 83 6 0 6.197521 -1.555923 1.487853 84 1 0 6.413636 -1.890956 0.466761 85 1 0 6.103092 -2.438297 2.132101 86 1 0 7.050900 -0.966192 1.843957 87 6 0 4.708595 -0.206461 3.003905 88 1 0 5.559670 0.433495 3.270437 89 1 0 4.662177 -1.045290 3.711417 90 1 0 3.786622 0.378707 3.096632 91 6 0 1.879727 -1.771870 0.119224 92 6 0 2.338675 -2.147259 -1.190142 93 6 0 2.186505 -3.480057 -1.614323 94 1 0 2.548863 -3.763277 -2.602059 95 6 0 1.597141 -4.438477 -0.804559 96 1 0 1.490027 -5.466624 -1.154274 97 6 0 1.142908 -4.078208 0.462665 98 1 0 0.680684 -4.836698 1.093278 99 6 0 1.259456 -2.770170 0.941761 100 6 0 3.098635 -1.211973 -2.132054 101 1 0 2.983375 -0.190076 -1.769495 102 6 0 4.604626 -1.553264 -2.093321 103 1 0 4.973224 -1.549795 -1.066123 104 1 0 5.172583 -0.813529 -2.670857 105 1 0 4.771727 -2.548764 -2.525028 106 6 0 2.593011 -1.249882 -3.592059 107 1 0 2.806552 -2.216204 -4.064653 108 1 0 3.101633 -0.469416 -4.171337 109 1 0 1.511591 -1.072534 -3.638347 110 6 0 0.789006 -2.497802 2.371472 111 1 0 0.669045 -1.417708 2.492080 112 6 0 -0.566007 -3.153032 2.718230 113 1 0 -1.333465 -2.886116 1.984128 114 1 0 -0.894438 -2.806417 3.705403 115 1 0 -0.486291 -4.246758 2.752344 116 6 0 1.885038 -2.952496 3.361578 117 1 0 2.083978 -4.025274 3.239711 118 1 0 1.562100 -2.769542 4.395042 119 1 0 2.816967 -2.402446 3.182995 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0750077 0.0449850 0.0390323 Leave Link 202 at Wed Mar 8 14:42:39 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9599.4374899283 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= -0.3479907611 Hartrees. Nuclear repulsion after empirical dispersion term = 9599.0894991672 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 14:42:39 2017, MaxMem= 2147483648 cpu: 1.0 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135481 LenP2D= 281544. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.99D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.76D-07 NDBF= 7214 NBFD= 7214 NRank= 7150 NBFDU= 7150 S*AI*S= 14.6998362890 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= 1521 1529 1543 1545 1545 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 14:52:31 2017, MaxMem= 2147483648 cpu: 3276.1 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 14:52:32 2017, MaxMem= 2147483648 cpu: 2.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.000192 0.002086 -0.000575 Ang= -0.25 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.78667114227 Leave Link 401 at Wed Mar 8 14:53:17 2017, MaxMem= 2147483648 cpu: 254.2 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.65399658005 DIIS: error= 6.85D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65399658005 IErMin= 1 ErrMin= 6.85D-04 ErrMax= 6.85D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.88D-03 BMatP= 2.88D-03 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.85D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.446 Goal= None Shift= 0.000 RMSDP=7.16D-05 MaxDP=7.54D-03 OVMax= 9.90D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 7.15D-05 CP: 9.99D-01 E= -6346.65855149311 Delta-E= -0.004554913057 Rises=F Damp=F DIIS: error= 1.96D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.65855149311 IErMin= 2 ErrMin= 1.96D-04 ErrMax= 1.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 2.88D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.96D-03 Coeff-Com: 0.413D-01 0.959D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.412D-01 0.959D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.91D-05 MaxDP=5.20D-03 DE=-4.55D-03 OVMax= 1.00D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 3.73D-05 CP: 1.00D+00 8.38D-01 E= -6346.65773831548 Delta-E= 0.000813177629 Rises=F Damp=F DIIS: error= 6.61D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.65855149311 IErMin= 2 ErrMin= 1.96D-04 ErrMax= 6.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.66D-04 BMatP= 1.01D-04 IDIUse=3 WtCom= 2.80D-01 WtEn= 7.20D-01 Coeff-Com: 0.905D-03 0.738D+00 0.261D+00 Coeff-En: 0.000D+00 0.815D+00 0.185D+00 Coeff: 0.253D-03 0.794D+00 0.206D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=2.45D-03 DE= 8.13D-04 OVMax= 5.63D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 4.52D-06 CP: 1.00D+00 9.12D-01 5.06D-01 E= -6346.65863772255 Delta-E= -0.000899407074 Rises=F Damp=F DIIS: error= 9.30D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.65863772255 IErMin= 4 ErrMin= 9.30D-05 ErrMax= 9.30D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.29D-05 BMatP= 1.01D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02 0.421D+00 0.468D-01 0.533D+00 Coeff: -0.128D-02 0.421D+00 0.468D-01 0.533D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.80D-06 MaxDP=9.42D-04 DE=-8.99D-04 OVMax= 1.94D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -6346.65920745690 Delta-E= -0.000569734348 Rises=F Damp=F DIIS: error= 3.62D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65920745690 IErMin= 1 ErrMin= 3.62D-05 ErrMax= 3.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.75D-06 BMatP= 9.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.80D-06 MaxDP=9.42D-04 DE=-5.70D-04 OVMax= 1.82D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.30D-05 CP: 1.00D+00 E= -6346.65920857078 Delta-E= -0.000001113882 Rises=F Damp=F DIIS: error= 4.88D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.65920857078 IErMin= 1 ErrMin= 3.62D-05 ErrMax= 4.88D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-06 BMatP= 9.75D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.475D+00 0.525D+00 Coeff: 0.475D+00 0.525D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.14D-06 MaxDP=5.56D-04 DE=-1.11D-06 OVMax= 1.77D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.09D-06 CP: 1.00D+00 9.71D-01 E= -6346.65920879333 Delta-E= -0.000000222550 Rises=F Damp=F DIIS: error= 5.55D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.65920879333 IErMin= 1 ErrMin= 3.62D-05 ErrMax= 5.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-06 BMatP= 8.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.298D-01 0.489D+00 0.482D+00 Coeff: 0.298D-01 0.489D+00 0.482D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=3.95D-04 DE=-2.23D-07 OVMax= 9.39D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.92D-06 CP: 1.00D+00 9.80D-01 6.30D-01 E= -6346.65921758338 Delta-E= -0.000008790044 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.65921758338 IErMin= 4 ErrMin= 1.68D-05 ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-07 BMatP= 8.41D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.377D-02 0.334D+00 0.358D+00 0.311D+00 Coeff: -0.377D-02 0.334D+00 0.358D+00 0.311D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=9.84D-07 MaxDP=1.55D-04 DE=-8.79D-06 OVMax= 3.32D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.55D-07 CP: 1.00D+00 9.88D-01 6.07D-01 5.92D-01 E= -6346.65921866246 Delta-E= -0.000001079085 Rises=F Damp=F DIIS: error= 3.26D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.65921866246 IErMin= 5 ErrMin= 3.26D-06 ErrMax= 3.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-08 BMatP= 9.34D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.475D-02 0.164D+00 0.179D+00 0.195D+00 0.466D+00 Coeff: -0.475D-02 0.164D+00 0.179D+00 0.195D+00 0.466D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.51D-07 MaxDP=5.79D-05 DE=-1.08D-06 OVMax= 6.42D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.38D-07 CP: 1.00D+00 9.90D-01 5.97D-01 5.53D-01 6.70D-01 E= -6346.65921869530 Delta-E= -0.000000032842 Rises=F Damp=F DIIS: error= 1.81D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.65921869530 IErMin= 6 ErrMin= 1.81D-06 ErrMax= 1.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.08D-09 BMatP= 3.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.279D-02 0.756D-01 0.833D-01 0.988D-01 0.332D+00 0.413D+00 Coeff: -0.279D-02 0.756D-01 0.833D-01 0.988D-01 0.332D+00 0.413D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.70D-08 MaxDP=1.28D-05 DE=-3.28D-08 OVMax= 3.20D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 5.66D-08 CP: 1.00D+00 9.90D-01 5.99D-01 5.38D-01 6.73D-01 CP: 7.05D-01 E= -6346.65921870193 Delta-E= -0.000000006623 Rises=F Damp=F DIIS: error= 5.58D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.65921870193 IErMin= 7 ErrMin= 5.58D-07 ErrMax= 5.58D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-09 BMatP= 7.08D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.120D-02 0.268D-01 0.299D-01 0.382D-01 0.160D+00 0.299D+00 Coeff-Com: 0.447D+00 Coeff: -0.120D-02 0.268D-01 0.299D-01 0.382D-01 0.160D+00 0.299D+00 Coeff: 0.447D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.11D-08 MaxDP=4.06D-06 DE=-6.62D-09 OVMax= 1.16D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 9.91D-01 5.97D-01 5.37D-01 6.76D-01 CP: 7.58D-01 6.55D-01 E= -6346.65921870351 Delta-E= -0.000000001581 Rises=F Damp=F DIIS: error= 2.13D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.65921870351 IErMin= 8 ErrMin= 2.13D-07 ErrMax= 2.13D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.28D-10 BMatP= 1.13D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.455D-03 0.839D-02 0.947D-02 0.131D-01 0.635D-01 0.143D+00 Coeff-Com: 0.298D+00 0.464D+00 Coeff: -0.455D-03 0.839D-02 0.947D-02 0.131D-01 0.635D-01 0.143D+00 Coeff: 0.298D+00 0.464D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.39D-08 MaxDP=2.28D-06 DE=-1.58D-09 OVMax= 5.10D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.64D-09 CP: 1.00D+00 9.91D-01 5.97D-01 5.40D-01 6.78D-01 CP: 7.32D-01 7.02D-01 6.86D-01 E= -6346.65921870276 Delta-E= 0.000000000749 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -6346.65921870351 IErMin= 9 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-11 BMatP= 1.28D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-03 0.259D-02 0.298D-02 0.466D-02 0.265D-01 0.679D-01 Coeff-Com: 0.161D+00 0.348D+00 0.387D+00 Coeff: -0.170D-03 0.259D-02 0.298D-02 0.466D-02 0.265D-01 0.679D-01 Coeff: 0.161D+00 0.348D+00 0.387D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.98D-09 MaxDP=7.06D-07 DE= 7.49D-10 OVMax= 1.87D-06 SCF Done: E(RB97D) = -6346.65921870 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0027 KE= 6.329803231641D+03 PE=-3.424063771947D+04 EE= 1.196508576996D+04 Leave Link 502 at Wed Mar 8 15:04:14 2017, MaxMem= 2147483648 cpu: 3647.4 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135481 LenP2D= 281544. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 15:04:23 2017, MaxMem= 2147483648 cpu: 52.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 15:04:23 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 15:06:05 2017, MaxMem= 2147483648 cpu: 571.1 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 5.26686557D-02-5.47350278D-02-4.84923634D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000506487 -0.000589884 -0.003479921 2 33 0.000963522 -0.001589804 0.002741421 3 33 0.000041518 0.002353518 0.001161846 4 6 -0.001407028 0.000149523 -0.000324189 5 6 0.000493613 0.000456608 0.000350139 6 6 0.000734148 -0.001343334 -0.000336995 7 1 -0.000393322 0.001114080 0.000758281 8 6 -0.000917671 -0.001831647 -0.001123268 9 1 0.000733960 0.001262806 0.000288347 10 6 -0.001714270 0.001202478 0.000881012 11 1 0.001034779 0.000549790 -0.000151133 12 6 -0.000112458 0.000092911 -0.001387451 13 6 -0.001029795 -0.000270118 -0.001054499 14 1 0.001056818 0.000672275 0.000393604 15 6 -0.001495558 0.001677814 -0.001543164 16 1 0.000189872 -0.000306594 0.000333131 17 1 0.000567821 -0.000157658 0.000253480 18 1 0.000459089 -0.000746529 0.000219250 19 6 -0.000037840 0.000709580 0.002792453 20 1 -0.000058266 -0.000349499 -0.000509919 21 1 0.000448340 0.000045619 -0.000557300 22 1 -0.000420151 0.000079294 -0.000678998 23 6 -0.000227769 -0.002038835 0.000803595 24 1 -0.000229077 0.000910949 -0.000318848 25 6 0.003451764 -0.000772565 -0.000695452 26 1 -0.000559948 0.000124168 -0.000190048 27 1 -0.000458080 0.000418950 0.000108954 28 1 -0.000895311 -0.000107918 0.000633415 29 6 0.000097775 0.000435490 -0.002288307 30 1 -0.000027925 -0.000327055 0.000471443 31 1 -0.000316775 0.000087973 0.000584128 32 1 0.000219863 0.000027665 0.000318818 33 6 0.000070847 0.000373337 -0.000571560 34 6 -0.001099078 0.000789481 0.000176857 35 6 -0.000609067 -0.000860685 -0.001421178 36 1 0.000674128 0.000143066 0.001211600 37 6 -0.001388087 0.000993136 -0.000732991 38 1 0.001027519 -0.000820565 0.000605888 39 6 0.000526248 0.002064134 0.001020822 40 1 0.000252531 -0.001180736 0.000264544 41 6 0.001637946 -0.000904378 -0.000307036 42 6 -0.000178000 -0.000878548 0.000386972 43 1 0.000359622 -0.001083078 0.000641331 44 6 0.002084626 0.001646581 0.000116987 45 1 -0.000338161 -0.000310880 0.000557291 46 1 -0.000371940 -0.000525161 -0.000137975 47 1 -0.000579765 -0.000171773 -0.000328098 48 6 -0.000615580 0.000943365 0.002731889 49 1 -0.000290509 -0.000219203 -0.000707135 50 1 0.000223734 -0.000467159 -0.000501074 51 1 0.000289318 0.000095890 -0.000613360 52 6 -0.002124949 0.001896529 -0.000734096 53 1 0.000804617 0.000184518 0.000810722 54 6 -0.001172314 -0.003370664 -0.001308949 55 1 0.000429003 0.000398750 -0.000045047 56 1 0.000547181 0.000248231 0.000309797 57 1 -0.000340406 0.001007184 0.000269205 58 6 0.001868976 -0.000567574 -0.001510691 59 1 -0.000430600 0.000453286 0.000284525 60 1 -0.000123215 -0.000131740 0.000622426 61 1 -0.000520181 0.000024638 0.000054691 62 6 0.001029966 -0.000411458 -0.000020160 63 6 0.000591734 0.000126852 0.000042529 64 6 -0.001136818 0.001074515 -0.000984024 65 1 0.000551585 -0.000922995 0.000982717 66 6 0.001303933 0.000790207 -0.001533920 67 1 -0.001009815 -0.000438669 0.001307348 68 6 0.001598168 -0.000408899 0.001470860 69 1 -0.000851118 -0.000744357 0.000170706 70 6 -0.000559740 -0.000368300 -0.000048316 71 6 0.001074620 -0.000013061 -0.001197532 72 1 -0.001057162 -0.000328473 0.000921523 73 6 0.001371757 -0.002561275 0.000332676 74 1 -0.000215665 0.000360318 0.000156431 75 1 -0.000600357 0.000257721 -0.000182844 76 1 -0.000473180 0.000747206 -0.000343849 77 6 -0.000357080 0.000848709 0.003156568 78 1 0.000369704 -0.000149837 -0.000704342 79 1 -0.000432124 -0.000176930 -0.000431110 80 1 0.000009812 -0.000491361 -0.000321618 81 6 0.000845101 0.003046141 -0.000203102 82 1 0.000315038 -0.000823928 0.000130279 83 6 -0.003847721 -0.000487321 -0.001645103 84 1 0.000622734 -0.000323884 -0.000272852 85 1 0.000309071 0.000046008 0.000453224 86 1 0.000895323 0.000601480 0.000346881 87 6 0.000008694 -0.002122573 -0.001786886 88 1 -0.000018211 0.000616381 0.000168209 89 1 0.000310689 0.000428772 0.000575510 90 1 -0.000286825 0.000096062 0.000380582 91 6 0.000627380 -0.001924405 -0.000012490 92 6 0.001642308 0.001223709 0.000617993 93 6 0.000261326 0.000230798 -0.001697352 94 1 -0.000547156 0.000831987 0.000770810 95 6 0.000757852 -0.001858681 0.000231664 96 1 -0.000722081 0.001248071 -0.000078920 97 6 -0.000235407 -0.001366558 0.001747311 98 1 0.000126090 0.001188057 -0.000958683 99 6 -0.001110286 0.000563492 -0.001446148 100 6 0.000189031 -0.001546405 0.000300683 101 1 -0.000619310 0.000902377 -0.000164239 102 6 -0.002512954 -0.000555480 0.000031047 103 1 0.000658381 0.000346382 0.000002788 104 1 0.000473552 0.000253376 -0.000225897 105 1 0.000711351 -0.000275727 -0.000026680 106 6 -0.000612649 0.001152407 0.003190165 107 1 0.000370405 -0.000449424 -0.000561466 108 1 0.000206877 0.000098722 -0.000644142 109 1 -0.000577201 -0.000148419 -0.000356617 110 6 0.000332596 -0.001622158 0.000412017 111 1 -0.001116396 -0.000070270 0.000560061 112 6 0.001718797 0.002144447 -0.002427242 113 1 -0.000639023 -0.000153967 -0.000407446 114 1 -0.000309069 -0.000054448 0.000504128 115 1 -0.000064032 -0.000446699 0.000826507 116 6 -0.001444625 0.000342456 -0.001749869 117 1 0.000383713 -0.000277624 0.000439761 118 1 0.000140702 0.000318411 0.000480176 119 1 0.000235145 -0.000071510 0.000121509 ------------------------------------------------------------------- Cartesian Forces: Max 0.003847721 RMS 0.000993381 Leave Link 716 at Wed Mar 8 15:06:05 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.007921750 RMS 0.000867781 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 = .86778D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 7 6 9 8 10 11 DE= -1.42D-03 DEPred=-2.33D-03 R= 6.12D-01 TightC=F SS= 1.41D+00 RLast= 9.64D-02 DXNew= 1.0607D-01 2.8922D-01 Trust test= 6.12D-01 RLast= 9.64D-02 DXMaxT set to 1.06D-01 ITU= 1 0 -1 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00226 0.00229 0.00236 0.00276 Eigenvalues --- 0.00278 0.00281 0.00294 0.00312 0.00317 Eigenvalues --- 0.00319 0.00381 0.00387 0.00387 0.00401 Eigenvalues --- 0.00402 0.00404 0.00406 0.00407 0.00426 Eigenvalues --- 0.00444 0.00453 0.00455 0.00496 0.00506 Eigenvalues --- 0.00541 0.00551 0.00567 0.00970 0.01264 Eigenvalues --- 0.01319 0.01356 0.01368 0.01375 0.01386 Eigenvalues --- 0.01407 0.01453 0.01461 0.01471 0.01480 Eigenvalues --- 0.01820 0.01849 0.01974 0.01987 0.02111 Eigenvalues --- 0.02137 0.02160 0.02181 0.02277 0.02280 Eigenvalues --- 0.02287 0.02302 0.02335 0.02348 0.02354 Eigenvalues --- 0.02357 0.02380 0.02393 0.02400 0.02402 Eigenvalues --- 0.02428 0.02452 0.02476 0.02479 0.03702 Eigenvalues --- 0.03752 0.03769 0.03776 0.03826 0.03867 Eigenvalues --- 0.03889 0.03961 0.04866 0.04902 0.04909 Eigenvalues --- 0.04940 0.04947 0.04955 0.04991 0.05000 Eigenvalues --- 0.05380 0.05394 0.05464 0.05475 0.05496 Eigenvalues --- 0.05513 0.05517 0.05521 0.05525 0.05534 Eigenvalues --- 0.05545 0.05551 0.05565 0.05573 0.05577 Eigenvalues --- 0.05598 0.05620 0.05624 0.05649 0.05655 Eigenvalues --- 0.05658 0.05662 0.05676 0.05677 0.05683 Eigenvalues --- 0.05687 0.05689 0.05695 0.05696 0.05705 Eigenvalues --- 0.05710 0.05731 0.05735 0.05742 0.05750 Eigenvalues --- 0.05752 0.05762 0.05772 0.05783 0.05783 Eigenvalues --- 0.07263 0.07589 0.08227 0.08378 0.09757 Eigenvalues --- 0.10664 0.11683 0.13249 0.13344 0.13994 Eigenvalues --- 0.14350 0.14599 0.15122 0.15971 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 --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16012 0.16063 Eigenvalues --- 0.16164 0.16316 0.16489 0.16618 0.16685 Eigenvalues --- 0.16734 0.16765 0.16863 0.17268 0.17598 Eigenvalues --- 0.18322 0.18339 0.18381 0.18448 0.18469 Eigenvalues --- 0.18523 0.18568 0.18713 0.20703 0.21979 Eigenvalues --- 0.22048 0.22081 0.22092 0.23043 0.23404 Eigenvalues --- 0.23408 0.23423 0.23461 0.24315 0.24715 Eigenvalues --- 0.24814 0.24823 0.24833 0.24880 0.24898 Eigenvalues --- 0.24921 0.24934 0.24948 0.24972 0.24973 Eigenvalues --- 0.24987 0.26999 0.28549 0.28782 0.28791 Eigenvalues --- 0.28824 0.28993 0.29054 0.29072 0.29479 Eigenvalues --- 0.29546 0.29569 0.29654 0.29656 0.29676 Eigenvalues --- 0.29706 0.29718 0.29849 0.29983 0.30037 Eigenvalues --- 0.30309 0.30472 0.30639 0.30690 0.30808 Eigenvalues --- 0.31646 0.38354 0.39153 0.39547 0.39951 Eigenvalues --- 0.40802 0.41105 0.41519 0.41927 0.42279 Eigenvalues --- 0.43872 0.44054 0.44412 0.44994 0.45395 Eigenvalues --- 0.46303 0.46739 0.47061 0.47462 0.47603 Eigenvalues --- 0.47652 0.47699 0.47708 0.47720 0.47731 Eigenvalues --- 0.47815 0.47931 0.48267 0.48404 0.48807 Eigenvalues --- 0.49123 0.50034 0.50364 0.50456 0.50568 Eigenvalues --- 0.51092 0.51107 0.51144 0.51186 0.51223 Eigenvalues --- 0.51260 0.51261 0.51272 0.51283 0.51284 Eigenvalues --- 0.51287 0.51289 0.51294 0.51315 0.51318 Eigenvalues --- 0.51324 0.51331 0.51333 0.51334 0.51337 Eigenvalues --- 0.51350 0.51360 0.51364 0.51373 0.51379 Eigenvalues --- 0.51384 0.51389 0.51403 0.51404 0.51418 Eigenvalues --- 0.51419 0.51427 0.51430 0.51440 0.51449 Eigenvalues --- 0.51460 0.51461 0.51468 0.51480 0.51482 Eigenvalues --- 0.51494 0.51509 0.51517 0.51528 0.51578 Eigenvalues --- 0.51613 0.51926 0.53805 0.57494 0.57532 Eigenvalues --- 0.57595 0.57605 0.57624 0.57650 0.57717 Eigenvalues --- 0.57784 0.57805 0.57814 0.57900 0.74652 Eigenvalues --- 1.02205 RFO step: Lambda=-7.80955193D-03 EMin= 2.13237537D-03 Quartic linear search produced a step of 0.44188. Maximum step size ( 0.106) exceeded in Quadratic search. -- Step size scaled by 0.477 Iteration 1 RMS(Cart)= 0.17729747 RMS(Int)= 0.00260680 Iteration 2 RMS(Cart)= 0.01031208 RMS(Int)= 0.00003588 Iteration 3 RMS(Cart)= 0.00002939 RMS(Int)= 0.00003519 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003519 ITry= 1 IFail=0 DXMaxC= 8.79D-01 DCOld= 1.00D+10 DXMaxT= 1.06D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.10640 0.00093 0.00829 0.02731 0.03560 5.14200 R2 5.11132 0.00080 0.00716 0.02419 0.03134 5.14267 R3 3.79442 -0.00103 0.00213 0.00220 0.00433 3.79875 R4 3.86235 -0.00112 0.00167 0.00334 0.00501 3.86735 R5 3.80131 -0.00147 0.00161 -0.00024 0.00138 3.80269 R6 3.86571 -0.00092 0.00258 0.00648 0.00906 3.87477 R7 2.68026 -0.00183 0.00020 -0.00161 -0.00141 2.67885 R8 2.69421 -0.00151 0.00083 0.00000 0.00083 2.69503 R9 2.65311 0.00028 -0.00062 -0.00137 -0.00198 2.65113 R10 2.89021 -0.00030 0.00041 0.00058 0.00099 2.89120 R11 2.06112 -0.00133 -0.00188 -0.00659 -0.00846 2.05266 R12 2.62621 0.00088 -0.00136 -0.00264 -0.00400 2.62221 R13 2.06249 -0.00147 -0.00182 -0.00659 -0.00841 2.05408 R14 2.63171 0.00125 -0.00112 -0.00171 -0.00283 2.62888 R15 2.05842 -0.00107 -0.00206 -0.00686 -0.00891 2.04951 R16 2.64905 -0.00086 -0.00073 -0.00313 -0.00386 2.64518 R17 2.89710 -0.00171 0.00051 -0.00157 -0.00106 2.89604 R18 2.06565 0.00112 0.00091 0.00386 0.00478 2.07043 R19 2.91811 -0.00086 -0.00092 -0.00427 -0.00519 2.91292 R20 2.91836 -0.00113 -0.00055 -0.00365 -0.00420 2.91416 R21 2.07222 0.00024 0.00008 0.00053 0.00061 2.07284 R22 2.07129 0.00050 0.00014 0.00104 0.00118 2.07247 R23 2.07257 0.00049 0.00021 0.00119 0.00140 2.07397 R24 2.07443 0.00046 0.00027 0.00132 0.00158 2.07602 R25 2.07452 0.00055 0.00031 0.00154 0.00184 2.07636 R26 2.07234 0.00062 0.00026 0.00143 0.00169 2.07404 R27 2.06561 0.00079 0.00061 0.00272 0.00333 2.06893 R28 2.91536 -0.00148 -0.00053 -0.00426 -0.00479 2.91057 R29 2.92358 -0.00091 -0.00011 -0.00202 -0.00213 2.92145 R30 2.07234 0.00028 0.00002 0.00040 0.00042 2.07276 R31 2.07244 0.00057 0.00019 0.00121 0.00140 2.07383 R32 2.07216 0.00081 0.00019 0.00149 0.00167 2.07383 R33 2.07465 0.00048 0.00028 0.00136 0.00164 2.07629 R34 2.07570 0.00042 0.00031 0.00142 0.00174 2.07744 R35 2.07211 0.00028 0.00009 0.00060 0.00069 2.07279 R36 2.70515 -0.00235 -0.00035 -0.00243 -0.00278 2.70237 R37 2.70627 -0.00097 0.00068 0.00007 0.00074 2.70701 R38 2.65758 -0.00025 -0.00092 -0.00283 -0.00375 2.65384 R39 2.88686 0.00015 0.00083 0.00248 0.00330 2.89017 R40 2.06054 -0.00136 -0.00195 -0.00682 -0.00877 2.05177 R41 2.62119 0.00107 -0.00112 -0.00194 -0.00305 2.61814 R42 2.06213 -0.00140 -0.00182 -0.00651 -0.00833 2.05380 R43 2.63431 0.00117 -0.00124 -0.00234 -0.00358 2.63073 R44 2.05809 -0.00108 -0.00203 -0.00679 -0.00882 2.04927 R45 2.64265 -0.00028 -0.00060 -0.00214 -0.00273 2.63992 R46 2.89308 -0.00150 0.00051 -0.00152 -0.00101 2.89207 R47 2.06229 0.00118 0.00073 0.00309 0.00382 2.06611 R48 2.91858 -0.00099 -0.00100 -0.00486 -0.00586 2.91272 R49 2.92197 -0.00099 -0.00024 -0.00266 -0.00289 2.91908 R50 2.06362 0.00064 -0.00032 -0.00056 -0.00088 2.06274 R51 2.07289 0.00052 0.00024 0.00128 0.00152 2.07441 R52 2.07522 0.00047 0.00034 0.00157 0.00191 2.07713 R53 2.07229 0.00050 0.00013 0.00101 0.00114 2.07344 R54 2.07323 0.00061 0.00028 0.00153 0.00181 2.07504 R55 2.07284 0.00033 0.00034 0.00141 0.00176 2.07460 R56 2.06510 0.00068 0.00063 0.00269 0.00332 2.06842 R57 2.91411 -0.00173 -0.00089 -0.00579 -0.00669 2.90742 R58 2.91993 -0.00096 -0.00048 -0.00308 -0.00356 2.91637 R59 2.06992 0.00034 -0.00018 -0.00012 -0.00030 2.06962 R60 2.07210 0.00055 0.00018 0.00118 0.00136 2.07346 R61 2.07202 0.00090 0.00020 0.00159 0.00179 2.07380 R62 2.07483 0.00052 0.00030 0.00147 0.00177 2.07659 R63 2.07520 0.00044 0.00029 0.00135 0.00164 2.07684 R64 2.07090 0.00016 0.00000 0.00035 0.00034 2.07124 R65 2.68084 -0.00239 -0.00006 -0.00316 -0.00322 2.67762 R66 2.69632 -0.00155 0.00025 -0.00087 -0.00062 2.69570 R67 2.65486 -0.00001 -0.00076 -0.00225 -0.00301 2.65185 R68 2.88865 0.00010 0.00073 0.00221 0.00294 2.89159 R69 2.06132 -0.00142 -0.00193 -0.00681 -0.00874 2.05259 R70 2.62474 0.00104 -0.00131 -0.00242 -0.00373 2.62101 R71 2.06272 -0.00155 -0.00188 -0.00681 -0.00869 2.05403 R72 2.63378 0.00107 -0.00106 -0.00175 -0.00281 2.63097 R73 2.05771 -0.00094 -0.00209 -0.00682 -0.00891 2.04880 R74 2.64793 -0.00095 -0.00063 -0.00290 -0.00353 2.64440 R75 2.89932 -0.00229 0.00032 -0.00261 -0.00228 2.89704 R76 2.06503 0.00130 0.00096 0.00441 0.00538 2.07041 R77 2.91949 -0.00108 -0.00083 -0.00449 -0.00531 2.91418 R78 2.92143 -0.00147 -0.00102 -0.00567 -0.00669 2.91473 R79 2.07141 0.00029 -0.00003 0.00031 0.00028 2.07169 R80 2.07183 0.00057 0.00013 0.00107 0.00119 2.07302 R81 2.07266 0.00051 0.00020 0.00118 0.00138 2.07404 R82 2.07413 0.00056 0.00026 0.00142 0.00168 2.07581 R83 2.07456 0.00054 0.00035 0.00163 0.00197 2.07653 R84 2.07197 0.00042 0.00025 0.00123 0.00148 2.07345 R85 2.06934 0.00070 0.00102 0.00366 0.00468 2.07402 R86 2.91839 -0.00205 -0.00133 -0.00711 -0.00844 2.90994 R87 2.92924 -0.00102 -0.00035 -0.00309 -0.00344 2.92581 R88 2.07146 0.00060 0.00010 0.00076 0.00087 2.07232 R89 2.07230 0.00045 0.00017 0.00102 0.00119 2.07348 R90 2.07255 0.00089 0.00026 0.00175 0.00201 2.07456 R91 2.07432 0.00057 0.00031 0.00155 0.00186 2.07618 R92 2.07557 0.00042 0.00030 0.00136 0.00166 2.07723 R93 2.07100 0.00030 0.00015 0.00084 0.00099 2.07199 R94 2.71621 -0.00275 -0.00044 -0.00365 -0.00406 2.71215 R95 2.71089 -0.00251 -0.00025 -0.00432 -0.00458 2.70631 R96 2.65870 -0.00067 -0.00085 -0.00327 -0.00409 2.65462 R97 2.89041 -0.00169 -0.00012 -0.00424 -0.00436 2.88606 R98 2.05897 -0.00117 -0.00202 -0.00681 -0.00883 2.05014 R99 2.61960 0.00125 -0.00096 -0.00131 -0.00226 2.61733 R100 2.06219 -0.00144 -0.00184 -0.00659 -0.00843 2.05376 R101 2.63343 0.00092 -0.00121 -0.00256 -0.00381 2.62962 R102 2.05853 -0.00147 -0.00212 -0.00742 -0.00955 2.04898 R103 2.64162 0.00027 -0.00049 -0.00109 -0.00162 2.64000 R104 2.89047 -0.00066 0.00084 0.00110 0.00194 2.89241 R105 2.06059 0.00109 0.00084 0.00327 0.00411 2.06470 R106 2.91899 -0.00069 -0.00081 -0.00454 -0.00535 2.91364 R107 2.92065 -0.00159 -0.00021 -0.00393 -0.00414 2.91652 R108 2.06232 0.00032 -0.00017 -0.00101 -0.00118 2.06114 R109 2.07296 0.00038 0.00019 0.00099 0.00119 2.07415 R110 2.07467 0.00067 0.00032 0.00177 0.00209 2.07676 R111 2.07244 0.00066 0.00012 0.00116 0.00128 2.07372 R112 2.07301 0.00057 0.00027 0.00144 0.00171 2.07472 R113 2.07273 0.00057 0.00031 0.00168 0.00199 2.07472 R114 2.06624 0.00053 0.00079 0.00294 0.00374 2.06998 R115 2.91877 -0.00212 -0.00027 -0.00476 -0.00502 2.91375 R116 2.92043 -0.00080 0.00001 -0.00150 -0.00149 2.91894 R117 2.06935 0.00074 -0.00001 0.00073 0.00071 2.07006 R118 2.07226 0.00053 0.00022 0.00126 0.00149 2.07375 R119 2.07333 0.00057 0.00015 0.00110 0.00125 2.07458 R120 2.07464 0.00053 0.00029 0.00144 0.00173 2.07637 R121 2.07510 0.00046 0.00027 0.00132 0.00160 2.07669 R122 2.07262 0.00000 0.00011 0.00041 0.00052 2.07314 A1 1.51454 -0.00792 -0.00163 -0.02051 -0.02214 1.49241 A2 1.93985 -0.00163 -0.00189 -0.00690 -0.00895 1.93090 A3 1.28473 -0.00002 -0.00191 -0.01115 -0.01318 1.27155 A4 1.82732 -0.00333 -0.00304 -0.01273 -0.01582 1.81150 A5 1.91904 -0.00133 -0.00097 -0.00899 -0.01000 1.90904 A6 1.24918 -0.00153 0.00154 -0.01194 -0.01047 1.23872 A7 1.83964 0.00088 -0.00536 -0.00239 -0.00779 1.83185 A8 2.13050 -0.00328 -0.00139 -0.00930 -0.01070 2.11980 A9 2.05711 0.00243 0.00182 0.00922 0.01103 2.06814 A10 2.08855 0.00090 -0.00022 0.00091 0.00068 2.08923 A11 2.07638 0.00008 -0.00051 -0.00147 -0.00198 2.07440 A12 2.16674 -0.00242 0.00031 -0.00379 -0.00349 2.16325 A13 2.04002 0.00234 0.00021 0.00530 0.00550 2.04552 A14 2.07907 0.00012 -0.00051 -0.00157 -0.00208 2.07699 A15 2.11909 -0.00056 0.00090 0.00166 0.00256 2.12165 A16 2.08500 0.00044 -0.00039 -0.00010 -0.00050 2.08451 A17 2.09971 0.00018 0.00035 0.00112 0.00146 2.10117 A18 2.08459 -0.00024 -0.00036 -0.00090 -0.00127 2.08332 A19 2.09884 0.00006 0.00001 -0.00025 -0.00025 2.09859 A20 2.07557 0.00072 -0.00107 -0.00074 -0.00182 2.07375 A21 2.11896 -0.00040 0.00067 0.00102 0.00168 2.12065 A22 2.08864 -0.00032 0.00041 -0.00029 0.00012 2.08876 A23 2.07475 0.00025 -0.00043 -0.00073 -0.00116 2.07358 A24 2.13234 0.00026 0.00045 0.00142 0.00187 2.13421 A25 2.07415 -0.00051 -0.00003 -0.00064 -0.00066 2.07349 A26 1.89496 0.00005 0.00132 0.00377 0.00509 1.90006 A27 1.95324 0.00043 0.00047 0.00344 0.00391 1.95716 A28 1.94335 -0.00019 -0.00041 -0.00107 -0.00149 1.94186 A29 1.85501 -0.00026 -0.00185 -0.00674 -0.00859 1.84642 A30 1.88080 0.00001 0.00015 -0.00034 -0.00020 1.88060 A31 1.93247 -0.00006 0.00027 0.00063 0.00091 1.93338 A32 1.93015 0.00038 0.00191 0.00658 0.00844 1.93859 A33 1.90945 0.00024 0.00065 0.00231 0.00294 1.91239 A34 1.93668 0.00091 0.00283 0.01106 0.01383 1.95051 A35 1.89948 -0.00044 -0.00167 -0.00659 -0.00827 1.89121 A36 1.89156 -0.00055 -0.00201 -0.00685 -0.00894 1.88262 A37 1.89579 -0.00059 -0.00185 -0.00715 -0.00902 1.88677 A38 1.92414 0.00039 0.00142 0.00497 0.00637 1.93051 A39 1.92004 0.00051 0.00155 0.00616 0.00767 1.92771 A40 1.93455 0.00033 0.00209 0.00702 0.00908 1.94363 A41 1.89928 -0.00040 -0.00142 -0.00505 -0.00650 1.89278 A42 1.89105 -0.00050 -0.00208 -0.00796 -0.01006 1.88099 A43 1.89399 -0.00037 -0.00171 -0.00573 -0.00748 1.88651 A44 1.88859 0.00032 0.00030 0.00259 0.00290 1.89149 A45 2.01049 -0.00056 0.00204 0.00367 0.00572 2.01621 A46 1.89991 0.00025 -0.00009 0.00099 0.00089 1.90080 A47 1.85844 -0.00017 -0.00222 -0.00748 -0.00970 1.84874 A48 1.88157 -0.00016 0.00024 0.00032 0.00055 1.88212 A49 1.92034 0.00033 -0.00038 -0.00036 -0.00077 1.91958 A50 1.94182 0.00067 0.00309 0.01130 0.01428 1.95610 A51 1.90368 0.00006 -0.00001 -0.00049 -0.00049 1.90319 A52 1.94732 0.00054 0.00339 0.01126 0.01455 1.96187 A53 1.89512 -0.00043 -0.00188 -0.00701 -0.00889 1.88623 A54 1.89179 -0.00037 -0.00178 -0.00505 -0.00702 1.88477 A55 1.88251 -0.00053 -0.00310 -0.01118 -0.01427 1.86824 A56 1.91715 0.00023 0.00082 0.00287 0.00367 1.92082 A57 1.92449 0.00049 0.00178 0.00652 0.00827 1.93276 A58 1.93106 0.00026 0.00168 0.00560 0.00725 1.93831 A59 1.89754 -0.00043 -0.00161 -0.00603 -0.00765 1.88989 A60 1.89722 -0.00031 -0.00139 -0.00507 -0.00647 1.89075 A61 1.89575 -0.00027 -0.00139 -0.00432 -0.00576 1.88999 A62 2.19330 -0.00424 -0.00306 -0.01095 -0.01402 2.17929 A63 2.01093 0.00341 0.00328 0.01107 0.01435 2.02528 A64 2.07834 0.00083 -0.00016 -0.00018 -0.00034 2.07800 A65 2.07418 0.00058 0.00016 0.00090 0.00106 2.07524 A66 2.17934 -0.00345 -0.00263 -0.01038 -0.01301 2.16634 A67 2.02935 0.00287 0.00248 0.00943 0.01190 2.04126 A68 2.07400 0.00012 -0.00004 -0.00081 -0.00084 2.07316 A69 2.12484 -0.00078 -0.00005 -0.00086 -0.00090 2.12394 A70 2.08434 0.00067 0.00008 0.00166 0.00175 2.08608 A71 2.10041 0.00008 0.00004 0.00013 0.00016 2.10057 A72 2.08467 -0.00012 0.00032 0.00099 0.00131 2.08598 A73 2.09810 0.00004 -0.00036 -0.00113 -0.00149 2.09661 A74 2.07636 0.00081 -0.00068 0.00066 -0.00002 2.07634 A75 2.12107 -0.00041 0.00038 -0.00004 0.00033 2.12141 A76 2.08575 -0.00040 0.00030 -0.00062 -0.00032 2.08543 A77 2.08123 -0.00009 -0.00059 -0.00064 -0.00123 2.08000 A78 2.13419 0.00127 0.00101 0.00361 0.00462 2.13881 A79 2.06631 -0.00117 -0.00053 -0.00297 -0.00351 2.06280 A80 1.89151 0.00022 0.00033 0.00361 0.00395 1.89546 A81 1.93701 -0.00021 -0.00005 -0.00140 -0.00145 1.93556 A82 1.96925 -0.00010 0.00015 -0.00104 -0.00089 1.96836 A83 1.87532 -0.00024 -0.00052 -0.00099 -0.00151 1.87381 A84 1.87355 0.00009 -0.00064 -0.00050 -0.00114 1.87242 A85 1.91359 0.00025 0.00066 0.00039 0.00105 1.91464 A86 1.93609 0.00017 0.00194 0.00653 0.00843 1.94452 A87 1.91764 0.00038 0.00124 0.00447 0.00570 1.92334 A88 1.91840 0.00056 0.00137 0.00541 0.00675 1.92515 A89 1.89273 -0.00038 -0.00200 -0.00704 -0.00905 1.88368 A90 1.89936 -0.00024 -0.00117 -0.00380 -0.00502 1.89435 A91 1.89899 -0.00051 -0.00149 -0.00606 -0.00757 1.89142 A92 1.94260 0.00037 0.00310 0.00962 0.01266 1.95526 A93 1.90779 0.00027 0.00046 0.00185 0.00231 1.91010 A94 1.93630 0.00075 0.00217 0.00890 0.01100 1.94730 A95 1.88808 -0.00051 -0.00247 -0.00919 -0.01166 1.87642 A96 1.89072 -0.00044 -0.00178 -0.00580 -0.00769 1.88302 A97 1.89718 -0.00050 -0.00170 -0.00624 -0.00795 1.88923 A98 1.88285 0.00036 0.00018 0.00134 0.00155 1.88439 A99 1.99263 -0.00077 0.00231 0.00443 0.00675 1.99938 A100 1.90821 0.00025 -0.00041 0.00003 -0.00041 1.90780 A101 1.85892 -0.00022 -0.00194 -0.00729 -0.00923 1.84969 A102 1.87787 -0.00028 -0.00015 -0.00097 -0.00112 1.87675 A103 1.93857 0.00066 -0.00015 0.00196 0.00179 1.94036 A104 1.93324 0.00053 0.00252 0.00889 0.01131 1.94456 A105 1.90454 0.00011 0.00011 0.00015 0.00027 1.90481 A106 1.95328 0.00052 0.00385 0.01268 0.01643 1.96972 A107 1.89530 -0.00048 -0.00212 -0.00807 -0.01018 1.88513 A108 1.89148 -0.00032 -0.00189 -0.00538 -0.00745 1.88403 A109 1.88453 -0.00041 -0.00275 -0.00934 -0.01208 1.87245 A110 1.92289 0.00031 0.00127 0.00445 0.00570 1.92859 A111 1.92364 0.00043 0.00165 0.00602 0.00763 1.93127 A112 1.92631 0.00039 0.00168 0.00588 0.00753 1.93384 A113 1.89709 -0.00040 -0.00159 -0.00575 -0.00737 1.88973 A114 1.89720 -0.00038 -0.00156 -0.00566 -0.00724 1.88995 A115 1.89608 -0.00038 -0.00156 -0.00540 -0.00699 1.88908 A116 2.12223 -0.00482 -0.00011 -0.01148 -0.01160 2.11063 A117 2.06673 0.00408 0.00100 0.01198 0.01298 2.07970 A118 2.08978 0.00075 -0.00051 -0.00099 -0.00151 2.08827 A119 2.07446 0.00056 0.00006 0.00148 0.00153 2.07599 A120 2.17192 -0.00390 -0.00065 -0.01024 -0.01089 2.16103 A121 2.03679 0.00334 0.00059 0.00875 0.00934 2.04613 A122 2.07804 0.00029 -0.00045 -0.00091 -0.00136 2.07668 A123 2.11979 -0.00090 0.00058 -0.00021 0.00037 2.12017 A124 2.08532 0.00061 -0.00014 0.00110 0.00096 2.08628 A125 2.10015 0.00019 0.00026 0.00090 0.00115 2.10131 A126 2.08511 -0.00028 -0.00045 -0.00133 -0.00179 2.08332 A127 2.09789 0.00009 0.00019 0.00038 0.00056 2.09846 A128 2.07481 0.00078 -0.00112 -0.00089 -0.00201 2.07280 A129 2.11858 -0.00026 0.00071 0.00183 0.00253 2.12111 A130 2.08979 -0.00053 0.00042 -0.00094 -0.00052 2.08926 A131 2.07362 0.00015 -0.00023 -0.00076 -0.00100 2.07262 A132 2.12264 0.00167 0.00017 0.00439 0.00455 2.12719 A133 2.08519 -0.00183 0.00011 -0.00404 -0.00394 2.08125 A134 1.89939 -0.00001 0.00095 0.00231 0.00327 1.90267 A135 1.95331 0.00032 0.00046 0.00386 0.00430 1.95761 A136 1.94201 0.00017 0.00052 0.00326 0.00376 1.94577 A137 1.86008 -0.00033 -0.00174 -0.00799 -0.00973 1.85035 A138 1.88102 -0.00024 -0.00086 -0.00465 -0.00552 1.87550 A139 1.92457 0.00003 0.00053 0.00238 0.00287 1.92744 A140 1.93488 0.00025 0.00240 0.00744 0.00978 1.94466 A141 1.91016 0.00022 0.00072 0.00250 0.00320 1.91336 A142 1.93221 0.00098 0.00246 0.01024 0.01264 1.94485 A143 1.89814 -0.00034 -0.00168 -0.00612 -0.00781 1.89033 A144 1.89104 -0.00050 -0.00209 -0.00680 -0.00898 1.88207 A145 1.89663 -0.00067 -0.00196 -0.00791 -0.00989 1.88674 A146 1.92118 0.00060 0.00149 0.00611 0.00757 1.92876 A147 1.91942 0.00029 0.00128 0.00458 0.00583 1.92526 A148 1.93630 0.00035 0.00205 0.00679 0.00881 1.94511 A149 1.89854 -0.00037 -0.00132 -0.00463 -0.00598 1.89256 A150 1.89160 -0.00052 -0.00193 -0.00732 -0.00929 1.88231 A151 1.89605 -0.00038 -0.00170 -0.00606 -0.00779 1.88826 A152 1.88756 0.00053 -0.00009 0.00237 0.00229 1.88985 A153 2.01442 -0.00116 0.00208 0.00341 0.00549 2.01991 A154 1.90304 0.00029 0.00007 0.00040 0.00045 1.90350 A155 1.86729 -0.00023 -0.00257 -0.00798 -0.01054 1.85675 A156 1.88753 -0.00032 0.00043 0.00056 0.00097 1.88851 A157 1.90017 0.00091 -0.00001 0.00099 0.00097 1.90113 A158 1.95163 0.00050 0.00314 0.01239 0.01542 1.96706 A159 1.90462 -0.00006 0.00024 -0.00038 -0.00013 1.90448 A160 1.93682 0.00077 0.00283 0.01020 0.01294 1.94976 A161 1.89473 -0.00026 -0.00163 -0.00600 -0.00764 1.88709 A162 1.88956 -0.00045 -0.00200 -0.00645 -0.00862 1.88094 A163 1.88484 -0.00056 -0.00285 -0.01092 -0.01376 1.87109 A164 1.91165 0.00018 0.00043 0.00161 0.00204 1.91369 A165 1.92294 0.00052 0.00177 0.00671 0.00843 1.93137 A166 1.93922 0.00042 0.00259 0.00848 0.01102 1.95024 A167 1.89822 -0.00049 -0.00174 -0.00693 -0.00867 1.88955 A168 1.89698 -0.00033 -0.00151 -0.00533 -0.00686 1.89012 A169 1.89413 -0.00034 -0.00167 -0.00507 -0.00682 1.88732 A170 2.19293 -0.00092 -0.00365 -0.00887 -0.01263 2.18030 A171 2.01554 -0.00043 0.00363 0.00494 0.00843 2.02397 A172 2.06990 0.00128 0.00033 0.00105 0.00127 2.07117 A173 2.08004 0.00019 -0.00040 -0.00078 -0.00131 2.07873 A174 2.16509 -0.00136 -0.00227 -0.00408 -0.00658 2.15851 A175 2.03458 0.00122 0.00277 0.00755 0.01011 2.04469 A176 2.07555 -0.00023 -0.00013 -0.00199 -0.00214 2.07341 A177 2.12331 -0.00047 0.00032 0.00068 0.00104 2.12434 A178 2.08430 0.00070 -0.00020 0.00132 0.00110 2.08541 A179 2.10125 0.00015 0.00008 0.00048 0.00056 2.10181 A180 2.08407 -0.00034 -0.00003 -0.00061 -0.00068 2.08340 A181 2.09786 0.00019 -0.00006 0.00014 0.00008 2.09794 A182 2.07684 0.00071 -0.00042 0.00072 0.00032 2.07716 A183 2.12515 -0.00076 0.00038 -0.00052 -0.00021 2.12494 A184 2.08118 0.00005 0.00004 -0.00023 -0.00017 2.08101 A185 2.08370 0.00008 -0.00062 -0.00025 -0.00092 2.08278 A186 2.14721 -0.00147 0.00029 -0.00356 -0.00326 2.14395 A187 2.05029 0.00141 0.00027 0.00409 0.00438 2.05467 A188 1.89208 0.00024 -0.00028 0.00139 0.00110 1.89317 A189 1.91120 0.00047 0.00058 0.00446 0.00503 1.91623 A190 1.98689 -0.00079 0.00105 -0.00257 -0.00155 1.98534 A191 1.87736 -0.00011 -0.00132 0.00122 -0.00010 1.87726 A192 1.87811 -0.00019 -0.00145 -0.00736 -0.00881 1.86930 A193 1.91477 0.00039 0.00121 0.00283 0.00404 1.91881 A194 1.93071 0.00081 0.00214 0.00837 0.01047 1.94118 A195 1.92047 0.00039 0.00148 0.00568 0.00712 1.92759 A196 1.91652 0.00029 0.00130 0.00406 0.00533 1.92185 A197 1.89497 -0.00058 -0.00198 -0.00680 -0.00882 1.88615 A198 1.89820 -0.00053 -0.00151 -0.00615 -0.00770 1.89050 A199 1.90248 -0.00041 -0.00152 -0.00560 -0.00714 1.89534 A200 1.94442 0.00046 0.00339 0.01105 0.01438 1.95880 A201 1.90678 0.00017 0.00046 0.00160 0.00206 1.90884 A202 1.93740 0.00034 0.00207 0.00645 0.00845 1.94585 A203 1.88499 -0.00048 -0.00285 -0.00985 -0.01271 1.87228 A204 1.89258 -0.00026 -0.00170 -0.00477 -0.00658 1.88600 A205 1.89633 -0.00028 -0.00160 -0.00534 -0.00694 1.88938 A206 1.88888 0.00036 0.00037 0.00148 0.00187 1.89075 A207 1.98683 -0.00045 0.00135 0.00341 0.00475 1.99158 A208 1.90532 -0.00005 -0.00051 0.00002 -0.00051 1.90481 A209 1.87344 -0.00063 -0.00077 -0.00681 -0.00758 1.86586 A210 1.87316 -0.00019 -0.00053 -0.00222 -0.00274 1.87042 A211 1.93214 0.00095 -0.00001 0.00363 0.00361 1.93575 A212 1.94006 -0.00015 0.00280 0.00757 0.01029 1.95036 A213 1.90791 0.00017 0.00046 0.00135 0.00180 1.90971 A214 1.94565 0.00081 0.00308 0.01140 0.01440 1.96005 A215 1.89288 -0.00017 -0.00175 -0.00613 -0.00788 1.88500 A216 1.89099 -0.00011 -0.00206 -0.00517 -0.00737 1.88362 A217 1.88480 -0.00059 -0.00280 -0.01001 -0.01281 1.87198 A218 1.92293 0.00026 0.00121 0.00422 0.00542 1.92834 A219 1.92343 0.00042 0.00154 0.00565 0.00716 1.93059 A220 1.92916 0.00020 0.00153 0.00471 0.00621 1.93537 A221 1.89713 -0.00037 -0.00154 -0.00555 -0.00711 1.89002 A222 1.89443 -0.00024 -0.00141 -0.00459 -0.00602 1.88841 A223 1.89607 -0.00030 -0.00145 -0.00488 -0.00636 1.88972 D1 -2.75044 -0.00244 -0.00548 -0.05211 -0.05754 -2.80798 D2 1.79133 0.00084 -0.00192 -0.03594 -0.03791 1.75342 D3 -2.73167 -0.00061 -0.01448 -0.03848 -0.05292 -2.78459 D4 1.80289 -0.00146 -0.00934 -0.03462 -0.04400 1.75889 D5 0.80556 0.00092 0.00201 0.02660 0.02857 0.83413 D6 -2.46363 0.00145 0.00391 0.03426 0.03812 -2.42550 D7 2.16342 -0.00053 -0.00147 0.00888 0.00745 2.17087 D8 -1.10577 0.00000 0.00043 0.01654 0.01700 -1.08877 D9 1.26613 0.00192 -0.00475 0.10929 0.10461 1.37074 D10 -1.83733 0.00184 -0.00639 0.11121 0.10490 -1.73243 D11 -0.62152 0.00290 -0.00306 0.11575 0.11261 -0.50892 D12 2.55820 0.00282 -0.00470 0.11767 0.11289 2.67109 D13 0.83393 0.00036 -0.00490 -0.04441 -0.04933 0.78461 D14 -2.40923 0.00056 -0.00082 -0.05005 -0.05089 -2.46012 D15 2.15330 -0.00127 -0.00506 -0.05976 -0.06479 2.08851 D16 -1.08986 -0.00108 -0.00097 -0.06540 -0.06636 -1.15622 D17 1.19960 -0.00012 0.00165 -0.03374 -0.03203 1.16757 D18 -1.83461 0.00058 -0.00178 -0.00191 -0.00369 -1.83830 D19 -0.65634 0.00183 0.00096 -0.02249 -0.02151 -0.67785 D20 2.59263 0.00253 -0.00247 0.00935 0.00682 2.59946 D21 3.11127 0.00026 0.00130 0.00121 0.00244 3.11372 D22 -0.02130 0.00002 0.00083 -0.00415 -0.00335 -0.02465 D23 0.09951 -0.00038 -0.00078 -0.00716 -0.00794 0.09157 D24 -3.03307 -0.00062 -0.00124 -0.01251 -0.01373 -3.04680 D25 -3.09067 0.00013 -0.00076 0.00126 0.00045 -3.09022 D26 -0.01684 0.00013 -0.00088 0.00212 0.00119 -0.01565 D27 -0.07349 0.00033 0.00099 0.00794 0.00895 -0.06455 D28 3.00034 0.00033 0.00087 0.00880 0.00969 3.01003 D29 3.09169 0.00029 0.00088 0.00626 0.00713 3.09882 D30 -0.05700 0.00030 0.00046 0.00414 0.00459 -0.05241 D31 -0.05827 0.00049 0.00131 0.01118 0.01249 -0.04578 D32 3.07623 0.00050 0.00089 0.00906 0.00995 3.08618 D33 0.15024 0.00034 0.00178 0.01577 0.01754 0.16778 D34 2.19229 0.00031 0.00062 0.01185 0.01247 2.20477 D35 -1.91762 0.00041 0.00102 0.01446 0.01548 -1.90214 D36 -2.98251 0.00012 0.00133 0.01055 0.01188 -2.97063 D37 -0.94046 0.00009 0.00017 0.00663 0.00681 -0.93365 D38 1.23282 0.00019 0.00057 0.00924 0.00981 1.24263 D39 3.13872 0.00005 0.00054 0.00290 0.00344 -3.14102 D40 -0.01252 -0.00008 -0.00040 -0.00187 -0.00227 -0.01478 D41 -0.00999 0.00006 0.00012 0.00076 0.00088 -0.00911 D42 3.12196 -0.00006 -0.00082 -0.00400 -0.00482 3.11713 D43 -3.10730 -0.00004 0.00027 0.00004 0.00031 -3.10699 D44 0.03971 0.00000 0.00067 0.00280 0.00347 0.04318 D45 0.02465 -0.00017 -0.00066 -0.00472 -0.00538 0.01927 D46 -3.11152 -0.00012 -0.00027 -0.00196 -0.00222 -3.11374 D47 0.00356 -0.00017 -0.00096 -0.00587 -0.00684 -0.00328 D48 -3.07256 -0.00021 -0.00086 -0.00678 -0.00766 -3.08022 D49 -3.13257 -0.00013 -0.00055 -0.00309 -0.00365 -3.13622 D50 0.07450 -0.00016 -0.00046 -0.00400 -0.00446 0.07003 D51 0.52381 0.00035 0.00156 0.01345 0.01499 0.53880 D52 2.60071 0.00001 0.00024 0.00811 0.00835 2.60906 D53 -1.51657 0.00022 0.00115 0.01110 0.01226 -1.50432 D54 -2.68553 0.00038 0.00142 0.01430 0.01572 -2.66981 D55 -0.60862 0.00004 0.00011 0.00897 0.00908 -0.59955 D56 1.55728 0.00026 0.00102 0.01196 0.01298 1.57026 D57 -1.00013 -0.00005 -0.00029 0.00298 0.00268 -0.99745 D58 -3.09210 0.00010 0.00018 0.00557 0.00576 -3.08634 D59 1.09960 0.00011 0.00029 0.00603 0.00634 1.10595 D60 1.06583 0.00009 0.00043 0.00528 0.00568 1.07151 D61 -1.02614 0.00024 0.00090 0.00787 0.00877 -1.01738 D62 -3.11762 0.00025 0.00101 0.00833 0.00935 -3.10827 D63 3.10374 -0.00008 -0.00031 0.00136 0.00103 3.10477 D64 1.01177 0.00007 0.00016 0.00394 0.00411 1.01588 D65 -1.07971 0.00008 0.00027 0.00440 0.00470 -1.07502 D66 -1.07443 -0.00016 0.00017 -0.00427 -0.00410 -1.07853 D67 3.11408 -0.00024 0.00004 -0.00508 -0.00503 3.10904 D68 1.01933 -0.00032 -0.00016 -0.00644 -0.00661 1.01271 D69 3.13242 -0.00012 -0.00130 -0.00804 -0.00933 3.12309 D70 1.03774 -0.00020 -0.00142 -0.00885 -0.01026 1.02748 D71 -1.05701 -0.00028 -0.00163 -0.01021 -0.01184 -1.06885 D72 1.11049 0.00021 0.00068 -0.00011 0.00057 1.11106 D73 -0.98420 0.00014 0.00056 -0.00092 -0.00036 -0.98455 D74 -3.07894 0.00006 0.00035 -0.00228 -0.00194 -3.08088 D75 -0.96329 0.00002 -0.00003 0.00204 0.00197 -0.96132 D76 -3.05342 0.00010 0.00040 0.00404 0.00444 -3.04898 D77 1.15187 0.00039 0.00216 0.01128 0.01351 1.16538 D78 1.13028 -0.00004 0.00002 0.00223 0.00218 1.13246 D79 -0.95985 0.00004 0.00045 0.00422 0.00465 -0.95520 D80 -3.03775 0.00033 0.00221 0.01147 0.01373 -3.02403 D81 -3.11841 -0.00015 -0.00113 -0.00173 -0.00290 -3.12131 D82 1.07465 -0.00007 -0.00070 0.00027 -0.00044 1.07421 D83 -1.00325 0.00022 0.00106 0.00751 0.00864 -0.99461 D84 -1.12460 0.00034 -0.00042 0.00340 0.00298 -1.12162 D85 3.06766 0.00041 -0.00006 0.00495 0.00491 3.07257 D86 0.97007 0.00026 -0.00055 0.00249 0.00194 0.97201 D87 3.11373 -0.00009 -0.00086 -0.00038 -0.00124 3.11249 D88 1.02281 -0.00002 -0.00050 0.00118 0.00069 1.02350 D89 -1.07478 -0.00016 -0.00099 -0.00128 -0.00229 -1.07707 D90 1.09376 0.00002 0.00186 0.00853 0.01039 1.10415 D91 -0.99716 0.00010 0.00222 0.01009 0.01231 -0.98484 D92 -3.09475 -0.00005 0.00172 0.00763 0.00934 -3.08541 D93 3.11429 -0.00004 -0.00067 0.00465 0.00399 3.11828 D94 0.00034 0.00026 -0.00115 0.00670 0.00555 0.00589 D95 -0.06678 0.00008 0.00110 0.00288 0.00398 -0.06280 D96 3.10246 0.00039 0.00062 0.00492 0.00554 3.10799 D97 -3.11324 -0.00020 0.00060 -0.00510 -0.00450 -3.11774 D98 -0.03057 -0.00002 -0.00178 -0.00524 -0.00703 -0.03760 D99 0.06380 -0.00015 -0.00084 -0.00304 -0.00389 0.05992 D100 -3.13672 0.00003 -0.00322 -0.00318 -0.00641 3.14005 D101 -3.11146 0.00002 -0.00035 -0.00132 -0.00168 -3.11314 D102 0.02748 -0.00001 -0.00064 -0.00113 -0.00178 0.02570 D103 0.00484 -0.00036 0.00000 -0.00350 -0.00350 0.00134 D104 -3.13941 -0.00038 -0.00029 -0.00331 -0.00360 3.14018 D105 -0.15387 -0.00017 0.00084 -0.00046 0.00039 -0.15349 D106 1.90145 -0.00045 0.00038 -0.00027 0.00011 1.90156 D107 -2.22614 -0.00036 0.00132 -0.00159 -0.00027 -2.22641 D108 3.01472 0.00016 0.00041 0.00166 0.00206 3.01678 D109 -1.21314 -0.00013 -0.00006 0.00184 0.00179 -1.21136 D110 0.94245 -0.00004 0.00089 0.00052 0.00141 0.94386 D111 -3.12867 -0.00018 -0.00019 -0.00391 -0.00411 -3.13278 D112 0.01588 -0.00006 -0.00009 -0.00049 -0.00059 0.01529 D113 0.01025 -0.00021 -0.00048 -0.00372 -0.00421 0.00604 D114 -3.12838 -0.00009 -0.00039 -0.00030 -0.00069 -3.12907 D115 3.12300 0.00005 0.00123 0.00239 0.00362 3.12661 D116 -0.01926 0.00003 0.00039 0.00038 0.00077 -0.01849 D117 -0.01564 0.00016 0.00133 0.00580 0.00713 -0.00852 D118 3.12529 0.00014 0.00049 0.00380 0.00428 3.12957 D119 -0.02098 0.00011 0.00008 0.00140 0.00148 -0.01950 D120 -3.10594 -0.00014 0.00232 0.00131 0.00362 -3.10232 D121 3.11995 0.00009 -0.00076 -0.00062 -0.00138 3.11857 D122 0.03498 -0.00016 0.00148 -0.00070 0.00077 0.03575 D123 0.40481 0.00001 0.00110 0.00093 0.00202 0.40684 D124 2.46721 -0.00048 0.00019 -0.00460 -0.00441 2.46280 D125 -1.63248 0.00002 0.00139 0.00131 0.00271 -1.62977 D126 -2.79522 0.00022 -0.00126 0.00086 -0.00041 -2.79564 D127 -0.73283 -0.00028 -0.00217 -0.00467 -0.00684 -0.73967 D128 1.45067 0.00022 -0.00097 0.00125 0.00028 1.45095 D129 -0.99247 -0.00014 -0.00028 -0.00210 -0.00239 -0.99486 D130 -3.08508 -0.00001 0.00017 -0.00039 -0.00022 -3.08530 D131 1.10890 0.00003 0.00039 0.00092 0.00131 1.11021 D132 1.07267 -0.00014 -0.00022 0.00089 0.00066 1.07333 D133 -1.01993 -0.00002 0.00024 0.00259 0.00283 -1.01711 D134 -3.10915 0.00003 0.00045 0.00390 0.00436 -3.10479 D135 3.10353 -0.00004 -0.00092 -0.00005 -0.00097 3.10256 D136 1.01093 0.00008 -0.00046 0.00166 0.00119 1.01213 D137 -1.07828 0.00013 -0.00025 0.00297 0.00273 -1.07556 D138 -1.10258 -0.00013 -0.00124 -0.00754 -0.00881 -1.11138 D139 3.09607 0.00010 -0.00040 -0.00332 -0.00372 3.09235 D140 1.00417 0.00008 0.00005 -0.00232 -0.00224 1.00193 D141 3.09792 -0.00040 -0.00132 -0.01106 -0.01241 3.08551 D142 1.01338 -0.00017 -0.00049 -0.00684 -0.00733 1.00605 D143 -1.07852 -0.00019 -0.00003 -0.00584 -0.00585 -1.08437 D144 1.06594 -0.00029 -0.00069 -0.00982 -0.01054 1.05539 D145 -1.01860 -0.00006 0.00014 -0.00560 -0.00546 -1.02406 D146 -3.11050 -0.00009 0.00059 -0.00460 -0.00398 -3.11448 D147 -0.97821 0.00010 -0.00026 0.00416 0.00387 -0.97434 D148 -3.06383 0.00030 0.00074 0.00856 0.00931 -3.05451 D149 1.13468 0.00041 0.00168 0.01217 0.01391 1.14859 D150 1.09779 -0.00006 0.00002 0.00349 0.00346 1.10125 D151 -0.98783 0.00014 0.00101 0.00790 0.00891 -0.97893 D152 -3.07250 0.00025 0.00196 0.01151 0.01350 -3.05900 D153 3.13765 -0.00018 -0.00137 -0.00087 -0.00229 3.13536 D154 1.05203 0.00002 -0.00038 0.00354 0.00316 1.05519 D155 -1.03264 0.00014 0.00057 0.00714 0.00776 -1.02489 D156 -1.01852 0.00006 -0.00156 -0.01122 -0.01278 -1.03129 D157 -3.11199 0.00008 -0.00143 -0.01075 -0.01217 -3.12417 D158 1.07679 0.00003 -0.00162 -0.01165 -0.01327 1.06353 D159 -3.05896 -0.00034 -0.00148 -0.01230 -0.01378 -3.07274 D160 1.13075 -0.00032 -0.00135 -0.01182 -0.01317 1.11758 D161 -0.96365 -0.00037 -0.00154 -0.01272 -0.01426 -0.97791 D162 1.19600 -0.00027 0.00103 -0.00404 -0.00301 1.19299 D163 -0.89748 -0.00025 0.00115 -0.00356 -0.00240 -0.89988 D164 -2.99188 -0.00030 0.00097 -0.00446 -0.00350 -2.99537 D165 -3.14048 0.00025 0.00303 -0.00293 0.00010 -3.14038 D166 -0.00651 0.00021 0.00270 -0.00472 -0.00201 -0.00852 D167 0.10400 -0.00014 -0.00120 0.00206 0.00085 0.10485 D168 -3.04522 -0.00018 -0.00153 0.00027 -0.00125 -3.04648 D169 -3.13486 0.00030 -0.00229 0.00809 0.00582 -3.12905 D170 -0.05699 0.00020 -0.00145 0.00022 -0.00124 -0.05823 D171 -0.09290 0.00016 0.00174 0.00191 0.00365 -0.08925 D172 2.98497 0.00005 0.00258 -0.00596 -0.00340 2.98157 D173 3.10900 -0.00001 0.00001 -0.00231 -0.00230 3.10670 D174 -0.04059 0.00002 -0.00030 -0.00517 -0.00547 -0.04606 D175 -0.02555 0.00006 0.00032 -0.00058 -0.00025 -0.02580 D176 3.10804 0.00009 0.00000 -0.00344 -0.00342 3.10462 D177 0.14191 0.00054 0.00410 0.02327 0.02736 0.16927 D178 2.19301 0.00032 0.00283 0.01718 0.02001 2.21301 D179 -1.92820 0.00073 0.00425 0.02557 0.02982 -1.89838 D180 -3.00716 0.00049 0.00378 0.02149 0.02526 -2.98190 D181 -0.95607 0.00027 0.00251 0.01540 0.01791 -0.93816 D182 1.20591 0.00068 0.00393 0.02379 0.02773 1.23364 D183 3.11566 0.00032 0.00143 0.01092 0.01234 3.12801 D184 -0.03437 0.00017 0.00122 0.00423 0.00545 -0.02892 D185 -0.03396 0.00034 0.00111 0.00804 0.00914 -0.02482 D186 3.09919 0.00019 0.00090 0.00135 0.00225 3.10144 D187 -3.09956 -0.00015 -0.00120 -0.00013 -0.00134 -3.10090 D188 0.04595 -0.00017 -0.00065 -0.00014 -0.00080 0.04515 D189 0.03360 -0.00030 -0.00141 -0.00681 -0.00822 0.02539 D190 -3.10406 -0.00032 -0.00086 -0.00682 -0.00768 -3.11175 D191 0.01768 -0.00003 -0.00080 -0.00285 -0.00365 0.01403 D192 -3.06159 -0.00006 -0.00162 0.00454 0.00290 -3.05868 D193 -3.11996 -0.00006 -0.00025 -0.00286 -0.00310 -3.12306 D194 0.08396 -0.00009 -0.00107 0.00453 0.00345 0.08741 D195 0.66742 0.00038 0.00091 0.02162 0.02253 0.68994 D196 2.75743 -0.00030 -0.00111 0.01534 0.01423 2.77166 D197 -1.38120 0.00030 0.00041 0.01942 0.01984 -1.36136 D198 -2.53831 0.00034 0.00173 0.01382 0.01555 -2.52276 D199 -0.44830 -0.00033 -0.00028 0.00753 0.00725 -0.44105 D200 1.69626 0.00027 0.00124 0.01162 0.01286 1.70912 D201 -0.96013 0.00009 0.00037 0.00234 0.00270 -0.95743 D202 -3.05387 0.00020 0.00049 0.00366 0.00416 -3.04970 D203 1.13913 0.00027 0.00093 0.00548 0.00644 1.14557 D204 1.11438 0.00006 0.00070 0.00233 0.00300 1.11738 D205 -0.97935 0.00017 0.00082 0.00365 0.00447 -0.97489 D206 -3.06955 0.00024 0.00126 0.00547 0.00674 -3.06280 D207 -3.13186 -0.00039 -0.00103 -0.00645 -0.00750 -3.13936 D208 1.05759 -0.00028 -0.00091 -0.00513 -0.00604 1.05156 D209 -1.03260 -0.00020 -0.00047 -0.00331 -0.00376 -1.03636 D210 -1.16605 -0.00005 0.00033 0.00357 0.00390 -1.16215 D211 3.02562 -0.00015 0.00023 0.00257 0.00279 3.02841 D212 0.92758 -0.00009 0.00020 0.00278 0.00298 0.93055 D213 3.03603 0.00000 -0.00059 0.00175 0.00116 3.03719 D214 0.94451 -0.00009 -0.00070 0.00075 0.00006 0.94457 D215 -1.15353 -0.00003 -0.00073 0.00096 0.00024 -1.15329 D216 1.01216 0.00051 0.00168 0.01265 0.01434 1.02649 D217 -1.07936 0.00041 0.00158 0.01165 0.01323 -1.06613 D218 3.10578 0.00048 0.00155 0.01186 0.01342 3.11920 D219 -0.92034 0.00003 0.00044 -0.00185 -0.00145 -0.92179 D220 -3.01676 0.00008 0.00033 -0.00195 -0.00162 -3.01838 D221 1.19146 0.00034 0.00197 0.00554 0.00757 1.19903 D222 1.18076 -0.00021 -0.00024 -0.00250 -0.00279 1.17797 D223 -0.91566 -0.00016 -0.00034 -0.00260 -0.00296 -0.91862 D224 -2.99063 0.00010 0.00130 0.00489 0.00623 -2.98440 D225 -3.06642 -0.00024 -0.00112 -0.00561 -0.00678 -3.07320 D226 1.12034 -0.00020 -0.00123 -0.00571 -0.00694 1.11340 D227 -0.95462 0.00006 0.00041 0.00178 0.00224 -0.95238 D228 -1.16106 0.00052 -0.00064 0.00627 0.00563 -1.15543 D229 3.03477 0.00069 0.00014 0.00966 0.00983 3.04459 D230 0.93493 0.00050 -0.00060 0.00606 0.00544 0.94037 D231 3.07349 -0.00009 -0.00080 0.00292 0.00211 3.07560 D232 0.98614 0.00008 -0.00002 0.00631 0.00631 0.99244 D233 -1.11371 -0.00011 -0.00076 0.00271 0.00192 -1.11178 D234 1.05046 -0.00012 0.00202 0.01153 0.01354 1.06400 D235 -1.03689 0.00005 0.00279 0.01492 0.01773 -1.01916 D236 -3.13674 -0.00014 0.00205 0.01131 0.01335 -3.12339 D237 -3.04930 0.00029 -0.00420 0.01501 0.01063 -3.03867 D238 0.18485 -0.00043 -0.00554 -0.02116 -0.02667 0.15819 D239 -0.01813 -0.00053 -0.00049 -0.01753 -0.01805 -0.03617 D240 -3.06716 -0.00125 -0.00182 -0.05370 -0.05534 -3.12250 D241 3.06453 -0.00005 0.00466 -0.00311 0.00144 3.06597 D242 -0.14648 0.00041 0.00340 0.00176 0.00505 -0.14142 D243 0.02230 0.00074 0.00178 0.02702 0.02886 0.05116 D244 3.09448 0.00120 0.00053 0.03189 0.03247 3.12695 D245 -3.12638 0.00001 0.00025 -0.00314 -0.00293 -3.12931 D246 0.00746 0.00001 -0.00069 -0.00210 -0.00284 0.00462 D247 -0.07052 0.00055 0.00122 0.02978 0.03111 -0.03940 D248 3.06332 0.00054 0.00028 0.03082 0.03120 3.09452 D249 -0.26739 0.00055 0.00185 0.05309 0.05494 -0.21245 D250 1.77611 0.00082 0.00044 0.05781 0.05826 1.83437 D251 -2.35674 0.00113 0.00320 0.06306 0.06628 -2.29046 D252 2.96456 -0.00010 0.00070 0.01817 0.01885 2.98341 D253 -1.27513 0.00017 -0.00072 0.02289 0.02217 -1.25295 D254 0.87521 0.00047 0.00205 0.02814 0.03019 0.90540 D255 -3.14103 0.00001 0.00054 0.00128 0.00183 -3.13920 D256 -0.00061 0.00030 0.00056 0.01234 0.01294 0.01233 D257 -0.00723 0.00000 -0.00041 0.00231 0.00191 -0.00532 D258 3.13319 0.00029 -0.00039 0.01337 0.01302 -3.13698 D259 3.14140 -0.00028 0.00026 -0.01010 -0.00987 3.13153 D260 0.00497 -0.00009 0.00081 -0.00240 -0.00159 0.00338 D261 -0.00136 0.00001 0.00028 0.00093 0.00121 -0.00015 D262 -3.13779 0.00020 0.00083 0.00864 0.00950 -3.12830 D263 -0.01601 -0.00042 -0.00198 -0.01742 -0.01943 -0.03544 D264 -3.09201 -0.00075 -0.00080 -0.02173 -0.02256 -3.11458 D265 3.13076 -0.00024 -0.00142 -0.00970 -0.01113 3.11963 D266 0.05475 -0.00056 -0.00024 -0.01401 -0.01426 0.04049 D267 0.35323 0.00019 0.00303 0.00897 0.01200 0.36523 D268 2.43443 -0.00064 0.00316 0.00355 0.00671 2.44114 D269 -1.68024 0.00024 0.00373 0.01078 0.01451 -1.66574 D270 -2.85652 0.00059 0.00176 0.01360 0.01536 -2.84116 D271 -0.77533 -0.00023 0.00190 0.00817 0.01007 -0.76526 D272 1.39318 0.00065 0.00247 0.01540 0.01787 1.41105 D273 -0.92996 -0.00034 0.00066 -0.00104 -0.00037 -0.93033 D274 -3.02376 -0.00038 0.00081 -0.00157 -0.00076 -3.02451 D275 1.16531 -0.00030 0.00096 -0.00076 0.00021 1.16552 D276 1.12278 0.00015 -0.00010 0.00373 0.00363 1.12641 D277 -0.97101 0.00011 0.00005 0.00320 0.00324 -0.96777 D278 -3.06513 0.00019 0.00020 0.00400 0.00420 -3.06093 D279 -3.12237 0.00007 -0.00192 -0.00283 -0.00475 -3.12712 D280 1.06702 0.00003 -0.00176 -0.00337 -0.00514 1.06188 D281 -1.02710 0.00011 -0.00162 -0.00256 -0.00418 -1.03127 D282 -1.18024 -0.00030 -0.00180 -0.00391 -0.00573 -1.18597 D283 3.02176 -0.00011 -0.00066 0.00043 -0.00022 3.02154 D284 0.93087 -0.00008 -0.00026 0.00200 0.00178 0.93265 D285 3.00572 0.00001 -0.00111 0.00107 -0.00008 3.00564 D286 0.92453 0.00021 0.00004 0.00540 0.00543 0.92996 D287 -1.16636 0.00024 0.00044 0.00698 0.00744 -1.15892 D288 0.96816 0.00004 0.00063 0.00223 0.00283 0.97099 D289 -1.11303 0.00024 0.00177 0.00657 0.00834 -1.10469 D290 3.07927 0.00027 0.00217 0.00814 0.01034 3.08961 D291 -0.92481 0.00008 -0.00016 0.00184 0.00166 -0.92315 D292 -3.01380 0.00027 -0.00003 0.00386 0.00383 -3.00997 D293 1.18694 0.00039 0.00124 0.00832 0.00960 1.19654 D294 1.16514 -0.00018 0.00061 0.00110 0.00168 1.16682 D295 -0.92385 0.00002 0.00074 0.00312 0.00385 -0.92000 D296 -3.00629 0.00014 0.00201 0.00758 0.00961 -2.99668 D297 -3.07881 -0.00026 -0.00048 -0.00355 -0.00406 -3.08287 D298 1.11539 -0.00007 -0.00035 -0.00154 -0.00190 1.11349 D299 -0.96705 0.00005 0.00092 0.00292 0.00387 -0.96318 D300 -1.04273 -0.00003 -0.00087 -0.00696 -0.00782 -1.05055 D301 -3.13613 0.00000 -0.00070 -0.00635 -0.00705 3.14001 D302 1.05097 -0.00003 -0.00087 -0.00694 -0.00781 1.04317 D303 -3.08619 -0.00033 -0.00075 -0.00750 -0.00825 -3.09444 D304 1.10359 -0.00030 -0.00058 -0.00689 -0.00748 1.09612 D305 -0.99248 -0.00032 -0.00075 -0.00749 -0.00824 -1.00072 D306 1.15759 0.00002 0.00049 -0.00001 0.00047 1.15806 D307 -0.93582 0.00005 0.00065 0.00060 0.00125 -0.93457 D308 -3.03190 0.00003 0.00048 0.00000 0.00048 -3.03141 Item Value Threshold Converged? Maximum Force 0.007922 0.000450 NO RMS Force 0.000868 0.000300 NO Maximum Displacement 0.878634 0.001800 NO RMS Displacement 0.183151 0.001200 NO Predicted change in Energy=-3.161283D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 15:06:29 2017, MaxMem= 2147483648 cpu: 117.1 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 5.26D-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 0.020001 -0.010566 -1.128845 2 33 0 -1.808505 -0.163025 0.880465 3 33 0 1.875531 0.115398 0.857877 4 6 0 -3.547667 -0.907337 0.200564 5 6 0 -3.589136 -2.074862 -0.602377 6 6 0 -4.835438 -2.566043 -1.019092 7 1 0 -4.868266 -3.436920 -1.667456 8 6 0 -6.022443 -1.972775 -0.613472 9 1 0 -6.977684 -2.369537 -0.947545 10 6 0 -5.979650 -0.875423 0.240501 11 1 0 -6.913361 -0.438819 0.577867 12 6 0 -4.764291 -0.322582 0.660772 13 6 0 -2.347466 -2.849408 -1.048578 14 1 0 -1.475205 -2.459959 -0.512030 15 6 0 -2.432477 -4.344220 -0.681986 16 1 0 -2.578836 -4.478030 0.396836 17 1 0 -1.500764 -4.846458 -0.969083 18 1 0 -3.262156 -4.843259 -1.198792 19 6 0 -2.089284 -2.670313 -2.558332 20 1 0 -2.930966 -3.064544 -3.144025 21 1 0 -1.176933 -3.204380 -2.857782 22 1 0 -1.965828 -1.611598 -2.819981 23 6 0 -4.787603 0.834077 1.665865 24 1 0 -3.885554 1.436955 1.519221 25 6 0 -5.973314 1.807633 1.529775 26 1 0 -6.050267 2.224691 0.518222 27 1 0 -5.835619 2.639970 2.231627 28 1 0 -6.932853 1.335130 1.775469 29 6 0 -4.741896 0.254113 3.098189 30 1 0 -5.648009 -0.335269 3.295123 31 1 0 -4.686417 1.060635 3.843159 32 1 0 -3.870248 -0.398241 3.231598 33 6 0 -1.809567 1.770263 0.209181 34 6 0 -2.463360 2.222475 -0.979539 35 6 0 -2.406781 3.586640 -1.308248 36 1 0 -2.926318 3.932279 -2.196771 37 6 0 -1.710426 4.495142 -0.527727 38 1 0 -1.687815 5.547578 -0.798018 39 6 0 -1.031881 4.049440 0.603171 40 1 0 -0.478122 4.765951 1.199781 41 6 0 -1.052675 2.706082 0.985957 42 6 0 -3.264248 1.316381 -1.915843 43 1 0 -3.113419 0.277752 -1.609427 44 6 0 -4.773144 1.612644 -1.810023 45 1 0 -5.130166 1.501291 -0.784531 46 1 0 -5.341034 0.918288 -2.442780 47 1 0 -4.984844 2.638110 -2.144352 48 6 0 -2.813240 1.430368 -3.388841 49 1 0 -2.984903 2.434992 -3.795219 50 1 0 -3.386986 0.723264 -4.002489 51 1 0 -1.746427 1.197979 -3.503473 52 6 0 -0.323315 2.309306 2.271562 53 1 0 -0.134005 1.231910 2.233595 54 6 0 1.051357 2.974571 2.458141 55 1 0 1.708390 2.781388 1.603480 56 1 0 1.531380 2.563079 3.354893 57 1 0 0.984000 4.061451 2.594009 58 6 0 -1.241412 2.577552 3.482697 59 1 0 -1.520567 3.639495 3.526265 60 1 0 -0.731832 2.316435 4.420773 61 1 0 -2.159711 1.983100 3.414221 62 6 0 3.574989 0.914218 0.134649 63 6 0 3.544929 2.065585 -0.690671 64 6 0 4.755048 2.586971 -1.173390 65 1 0 4.730658 3.449839 -1.832673 66 6 0 5.975693 2.033343 -0.816692 67 1 0 6.901846 2.443483 -1.210996 68 6 0 6.005427 0.957626 0.066658 69 1 0 6.966538 0.556984 0.368653 70 6 0 4.828757 0.385758 0.563262 71 6 0 2.258349 2.781942 -1.106536 72 1 0 1.420076 2.372304 -0.532201 73 6 0 2.300558 4.288895 -0.781827 74 1 0 2.523270 4.464190 0.277196 75 1 0 1.327766 4.742177 -1.009000 76 1 0 3.064818 4.805927 -1.376105 77 6 0 1.946878 2.561618 -2.601017 78 1 0 2.705716 3.048887 -3.228213 79 1 0 0.964416 2.984836 -2.852278 80 1 0 1.935234 1.494328 -2.855290 81 6 0 4.922004 -0.724143 1.616669 82 1 0 4.112498 -1.442108 1.432862 83 6 0 6.230506 -1.535953 1.618466 84 1 0 6.475953 -1.945388 0.631194 85 1 0 6.132873 -2.373446 2.320611 86 1 0 7.083574 -0.930610 1.951659 87 6 0 4.711776 -0.107294 3.021105 88 1 0 5.547184 0.565897 3.257699 89 1 0 4.674963 -0.893501 3.788449 90 1 0 3.779913 0.467809 3.076750 91 6 0 1.826893 -1.792627 0.108625 92 6 0 2.236586 -2.166157 -1.215174 93 6 0 2.035593 -3.488340 -1.645045 94 1 0 2.357651 -3.768254 -2.642495 95 6 0 1.447744 -4.438638 -0.826705 96 1 0 1.304357 -5.456350 -1.180036 97 6 0 1.030514 -4.075621 0.450208 98 1 0 0.562472 -4.821813 1.082493 99 6 0 1.184591 -2.773161 0.931400 100 6 0 2.951133 -1.220997 -2.178784 101 1 0 2.888387 -0.206258 -1.778632 102 6 0 4.444340 -1.595138 -2.265944 103 1 0 4.899297 -1.637098 -1.275539 104 1 0 4.991541 -0.852513 -2.860746 105 1 0 4.560258 -2.579200 -2.741262 106 6 0 2.332801 -1.190441 -3.592530 107 1 0 2.474590 -2.137600 -4.128255 108 1 0 2.818704 -0.404572 -4.185554 109 1 0 1.256303 -0.977829 -3.556165 110 6 0 0.726080 -2.483994 2.362788 111 1 0 0.622534 -1.399722 2.478975 112 6 0 -0.637445 -3.106018 2.725156 113 1 0 -1.412688 -2.835023 2.000222 114 1 0 -0.953517 -2.743016 3.711346 115 1 0 -0.594217 -4.201620 2.779894 116 6 0 1.822029 -2.945549 3.348573 117 1 0 2.004924 -4.023824 3.242920 118 1 0 1.517852 -2.747344 4.385807 119 1 0 2.765213 -2.417963 3.159916 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0768229 0.0449864 0.0394977 Leave Link 202 at Wed Mar 8 15:06:29 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9653.9134005083 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= -0.3539538988 Hartrees. Nuclear repulsion after empirical dispersion term = 9653.5594466095 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 15:06:30 2017, MaxMem= 2147483648 cpu: 1.0 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136163 LenP2D= 283312. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.76D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.08D-06 EigRej= 9.65D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.6628174026 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= 1533 1537 1544 1549 1549 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 15:16:13 2017, MaxMem= 2147483648 cpu: 3228.3 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 15:16:14 2017, MaxMem= 2147483648 cpu: 3.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999853 -0.001759 -0.012605 0.011457 Ang= -1.96 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.78499605057 Leave Link 401 at Wed Mar 8 15:17:01 2017, MaxMem= 2147483648 cpu: 257.4 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.57536549900 DIIS: error= 3.69D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.57536549900 IErMin= 1 ErrMin= 3.69D-03 ErrMax= 3.69D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.33D-02 BMatP= 4.33D-02 IDIUse=3 WtCom= 9.63D-01 WtEn= 3.69D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.453 Goal= None Shift= 0.000 GapD= 0.453 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=2.58D-04 MaxDP=1.64D-02 OVMax= 5.29D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 2.58D-04 CP: 9.99D-01 E= -6346.64863387927 Delta-E= -0.073268380267 Rises=F Damp=F DIIS: error= 3.91D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.64863387927 IErMin= 2 ErrMin= 3.91D-04 ErrMax= 3.91D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.44D-04 BMatP= 4.33D-02 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.91D-03 Coeff-Com: 0.223D-01 0.978D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.222D-01 0.978D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=1.01D-04 MaxDP=1.48D-02 DE=-7.33D-02 OVMax= 2.58D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 9.88D-05 CP: 9.99D-01 9.18D-01 E= -6346.64391332076 Delta-E= 0.004720558509 Rises=F Damp=F DIIS: error= 1.07D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.64863387927 IErMin= 2 ErrMin= 3.91D-04 ErrMax= 1.07D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.78D-03 BMatP= 8.44D-04 IDIUse=3 WtCom= 2.34D-01 WtEn= 7.66D-01 Coeff-Com: -0.891D-04 0.712D+00 0.288D+00 Coeff-En: 0.000D+00 0.795D+00 0.205D+00 Coeff: -0.209D-04 0.775D+00 0.225D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=5.29D-05 MaxDP=6.00D-03 DE= 4.72D-03 OVMax= 1.52D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.56D-05 CP: 9.99D-01 9.57D-01 4.98D-01 E= -6346.64941781330 Delta-E= -0.005504492541 Rises=F Damp=F DIIS: error= 1.51D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.64941781330 IErMin= 4 ErrMin= 1.51D-04 ErrMax= 1.51D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.95D-04 BMatP= 8.44D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.51D-03 Coeff-Com: -0.137D-02 0.414D+00 0.874D-01 0.500D+00 Coeff-En: 0.000D+00 0.211D+00 0.000D+00 0.789D+00 Coeff: -0.136D-02 0.413D+00 0.872D-01 0.501D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.73D-05 MaxDP=2.84D-03 DE=-5.50D-03 OVMax= 4.17D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 6.50D-06 CP: 9.99D-01 9.72D-01 3.51D-01 6.53D-01 E= -6346.64963054179 Delta-E= -0.000212728486 Rises=F Damp=F DIIS: error= 6.04D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.64963054179 IErMin= 5 ErrMin= 6.04D-05 ErrMax= 6.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.51D-05 BMatP= 1.95D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.822D-03 0.209D+00 0.322D-01 0.327D+00 0.432D+00 Coeff: -0.822D-03 0.209D+00 0.322D-01 0.327D+00 0.432D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.46D-06 MaxDP=5.86D-04 DE=-2.13D-04 OVMax= 1.20D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.65094618156 Delta-E= -0.001315639773 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65094618156 IErMin= 1 ErrMin= 3.80D-05 ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-05 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.46D-06 MaxDP=5.86D-04 DE=-1.32D-03 OVMax= 1.98D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.62D-05 CP: 1.00D+00 E= -6346.65093861365 Delta-E= 0.000007567916 Rises=F Damp=F DIIS: error= 9.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.65094618156 IErMin= 1 ErrMin= 3.80D-05 ErrMax= 9.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-05 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.578D+00 0.422D+00 Coeff: 0.578D+00 0.422D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=4.55D-06 MaxDP=8.55D-04 DE= 7.57D-06 OVMax= 2.29D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.48D-06 CP: 1.00D+00 9.72D-01 E= -6346.65095029085 Delta-E= -0.000011677206 Rises=F Damp=F DIIS: error= 6.63D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.65095029085 IErMin= 1 ErrMin= 3.80D-05 ErrMax= 6.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.10D-06 BMatP= 1.14D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.480D-01 0.390D+00 0.562D+00 Coeff: 0.480D-01 0.390D+00 0.562D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=2.27D-06 MaxDP=2.69D-04 DE=-1.17D-05 OVMax= 1.08D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.73D-06 CP: 1.00D+00 9.89D-01 6.86D-01 E= -6346.65095839699 Delta-E= -0.000008106141 Rises=F Damp=F DIIS: error= 1.98D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.65095839699 IErMin= 4 ErrMin= 1.98D-05 ErrMax= 1.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-06 BMatP= 8.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.347D-02 0.259D+00 0.414D+00 0.331D+00 Coeff: -0.347D-02 0.259D+00 0.414D+00 0.331D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.56D-04 DE=-8.11D-06 OVMax= 4.15D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 6.90D-07 CP: 1.00D+00 9.92D-01 6.99D-01 5.19D-01 E= -6346.65095973053 Delta-E= -0.000001333536 Rises=F Damp=F DIIS: error= 4.74D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.65095973053 IErMin= 5 ErrMin= 4.74D-06 ErrMax= 4.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.62D-08 BMatP= 1.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.570D-02 0.140D+00 0.228D+00 0.226D+00 0.413D+00 Coeff: -0.570D-02 0.140D+00 0.228D+00 0.226D+00 0.413D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.13D-07 MaxDP=6.61D-05 DE=-1.33D-06 OVMax= 8.93D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.69D-07 CP: 1.00D+00 9.94D-01 6.82D-01 5.31D-01 6.43D-01 E= -6346.65095979985 Delta-E= -0.000000069325 Rises=F Damp=F DIIS: error= 1.74D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.65095979985 IErMin= 6 ErrMin= 1.74D-06 ErrMax= 1.74D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.41D-09 BMatP= 6.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.351D-02 0.682D-01 0.112D+00 0.119D+00 0.293D+00 0.411D+00 Coeff: -0.351D-02 0.682D-01 0.112D+00 0.119D+00 0.293D+00 0.411D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=1.56D-05 DE=-6.93D-08 OVMax= 3.66D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 7.73D-08 CP: 1.00D+00 9.95D-01 6.81D-01 5.14D-01 6.01D-01 CP: 6.91D-01 E= -6346.65095980953 Delta-E= -0.000000009677 Rises=F Damp=F DIIS: error= 6.24D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.65095980953 IErMin= 7 ErrMin= 6.24D-07 ErrMax= 6.24D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-09 BMatP= 9.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.128D-02 0.201D-01 0.335D-01 0.370D-01 0.121D+00 0.294D+00 Coeff-Com: 0.496D+00 Coeff: -0.128D-02 0.201D-01 0.335D-01 0.370D-01 0.121D+00 0.294D+00 Coeff: 0.496D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.48D-08 MaxDP=5.14D-06 DE=-9.68D-09 OVMax= 1.08D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.29D-08 CP: 1.00D+00 9.95D-01 6.81D-01 5.11D-01 6.09D-01 CP: 7.41D-01 7.00D-01 E= -6346.65095981001 Delta-E= -0.000000000478 Rises=F Damp=F DIIS: error= 2.22D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.65095981001 IErMin= 8 ErrMin= 2.22D-07 ErrMax= 2.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-10 BMatP= 1.37D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.515D-03 0.693D-02 0.117D-01 0.133D-01 0.523D-01 0.159D+00 Coeff-Com: 0.340D+00 0.418D+00 Coeff: -0.515D-03 0.693D-02 0.117D-01 0.133D-01 0.523D-01 0.159D+00 Coeff: 0.340D+00 0.418D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=2.34D-06 DE=-4.78D-10 OVMax= 4.53D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 9.88D-09 CP: 1.00D+00 9.95D-01 6.81D-01 5.11D-01 6.09D-01 CP: 7.35D-01 7.66D-01 6.89D-01 E= -6346.65095981013 Delta-E= -0.000000000122 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.65095981013 IErMin= 9 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.44D-11 BMatP= 1.90D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.188D-03 0.203D-02 0.350D-02 0.412D-02 0.194D-01 0.706D-01 Coeff-Com: 0.172D+00 0.327D+00 0.402D+00 Coeff: -0.188D-03 0.203D-02 0.350D-02 0.412D-02 0.194D-01 0.706D-01 Coeff: 0.172D+00 0.327D+00 0.402D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=6.55D-09 MaxDP=1.40D-06 DE=-1.22D-10 OVMax= 2.26D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 3.31D-09 CP: 1.00D+00 9.95D-01 6.82D-01 5.12D-01 6.11D-01 CP: 7.32D-01 7.41D-01 7.41D-01 6.20D-01 E= -6346.65095981042 Delta-E= -0.000000000289 Rises=F Damp=F DIIS: error= 3.71D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -6346.65095981042 IErMin=10 ErrMin= 3.71D-08 ErrMax= 3.71D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.49D-12 BMatP= 4.44D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.566D-04 0.395D-03 0.713D-03 0.954D-03 0.603D-02 0.261D-01 Coeff-Com: 0.699D-01 0.167D+00 0.279D+00 0.450D+00 Coeff: -0.566D-04 0.395D-03 0.713D-03 0.954D-03 0.603D-02 0.261D-01 Coeff: 0.699D-01 0.167D+00 0.279D+00 0.450D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.59D-09 MaxDP=2.25D-07 DE=-2.89D-10 OVMax= 6.23D-07 SCF Done: E(RB97D) = -6346.65095981 A.U. after 15 cycles NFock= 15 Conv=0.16D-08 -V/T= 2.0026 KE= 6.330005325500D+03 PE=-3.434985527453D+04 EE= 1.201963954261D+04 Leave Link 502 at Wed Mar 8 15:29:51 2017, MaxMem= 2147483648 cpu: 4270.2 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136163 LenP2D= 283312. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 15:30:02 2017, MaxMem= 2147483648 cpu: 58.2 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 15:30:02 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 15:31:46 2017, MaxMem= 2147483648 cpu: 583.1 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.47802455D-01-5.20992774D-02-5.04205278D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.008344845 -0.002485334 0.003562200 2 33 -0.001645593 0.001783768 0.001338767 3 33 0.008615040 -0.004625141 0.000296903 4 6 -0.000319575 0.000517611 0.002763363 5 6 0.000893969 0.000525882 0.001900738 6 6 0.002257751 -0.000258804 -0.000576820 7 1 0.000980978 -0.001390881 -0.000308378 8 6 -0.000712156 0.000198119 -0.000239358 9 1 -0.000621451 -0.001212899 0.000002084 10 6 0.000003346 0.000671947 0.001204034 11 1 -0.002135854 0.000793859 0.000577656 12 6 0.002345293 -0.000461500 0.002077358 13 6 -0.000390943 0.000635635 -0.000172829 14 1 -0.000340791 -0.000469453 0.000036006 15 6 0.000251893 -0.000809244 -0.000011516 16 1 -0.000398738 0.000576835 0.000151883 17 1 0.000361122 0.000269315 -0.000200667 18 1 -0.000300595 -0.000110151 -0.000585328 19 6 0.000270135 -0.000135641 -0.000324677 20 1 -0.000068799 -0.000306326 0.000418420 21 1 0.000187130 0.000137660 0.000388183 22 1 -0.000677135 0.000261397 0.000281481 23 6 0.000739610 0.000212616 0.001021072 24 1 0.000243840 -0.000189462 0.000323069 25 6 -0.002189482 -0.000027464 0.002020067 26 1 -0.001774585 0.000945589 0.003012497 27 1 0.000333233 0.000525114 0.000108975 28 1 0.000573516 -0.000900171 0.000767183 29 6 0.000183082 0.000516119 0.000257996 30 1 -0.000033208 -0.000265981 -0.000232463 31 1 -0.000400292 0.000127890 -0.000473611 32 1 0.000271059 -0.000083795 -0.000574922 33 6 0.001667168 -0.000535399 -0.000218268 34 6 0.000148090 -0.001823385 0.001100228 35 6 -0.000097126 -0.002170546 -0.000063096 36 1 -0.000656634 -0.000827103 -0.001541803 37 6 -0.000614993 0.001114888 -0.000115614 38 1 -0.000561743 0.001013990 -0.000974245 39 6 0.000727598 0.000241960 0.000621198 40 1 0.000647397 0.001759952 0.001120344 41 6 0.001683398 -0.001210853 0.000511717 42 6 0.001477757 0.000883987 -0.001625211 43 1 -0.001014199 0.001846707 -0.002524688 44 6 -0.000407044 0.000721726 -0.002298716 45 1 0.003155501 -0.000230998 -0.007597466 46 1 0.000371043 -0.000115814 -0.000009590 47 1 0.000147383 0.000413029 -0.000447451 48 6 0.000789805 0.000031507 0.000188617 49 1 -0.000790294 0.000645470 0.000357937 50 1 0.000127932 -0.000394767 0.000252640 51 1 0.000618443 0.000469830 0.000715933 52 6 -0.003517648 -0.000729481 0.000604517 53 1 -0.002027964 0.000728712 0.001357722 54 6 -0.001078780 0.001142315 0.000158072 55 1 -0.001284309 0.001377689 0.000268320 56 1 0.000385964 -0.000486005 0.000136947 57 1 -0.001587810 -0.000365161 -0.000227961 58 6 -0.000266448 0.000535711 0.000298997 59 1 0.000150370 0.000331649 -0.000140232 60 1 0.000543786 -0.000132974 -0.000112905 61 1 -0.000219898 -0.000918557 -0.000580731 62 6 0.000149604 -0.000019426 0.000427040 63 6 -0.001093295 -0.000583783 0.000675654 64 6 -0.002232898 0.000330541 -0.000611540 65 1 -0.000807811 0.000528243 -0.001463210 66 6 0.000317858 -0.000457960 -0.000233922 67 1 0.000595463 0.001134997 -0.000559440 68 6 0.000732716 -0.000476758 0.000761103 69 1 0.001990145 0.000161820 0.001246350 70 6 -0.000711039 -0.001663471 0.000564124 71 6 0.000032152 0.000997496 -0.000556020 72 1 0.000754339 0.002110476 -0.000825217 73 6 -0.000389725 0.000496504 -0.001026458 74 1 0.000497913 -0.000633269 0.000558768 75 1 -0.000055281 -0.000470157 -0.000001870 76 1 0.000398480 -0.000124718 -0.000528029 77 6 0.000317692 0.000144219 -0.000640458 78 1 0.000306830 0.000439166 -0.000053270 79 1 -0.000098467 0.000257811 0.000021060 80 1 -0.000429373 0.001172075 -0.000309312 81 6 -0.001264213 -0.000298549 -0.000118262 82 1 -0.000875555 -0.000296693 -0.000101460 83 6 0.000597147 0.000127611 -0.000648527 84 1 -0.000986744 -0.001061971 -0.001282934 85 1 -0.000261237 -0.000195225 0.000376927 86 1 -0.000451912 0.000813034 -0.000119783 87 6 -0.000370899 -0.000208059 0.000565568 88 1 0.000103735 0.000189337 -0.000320329 89 1 0.000567539 -0.000237168 -0.000196162 90 1 0.000223853 -0.000659010 -0.000708308 91 6 -0.000419902 -0.000259438 -0.000809903 92 6 -0.000632097 0.001296152 0.001427300 93 6 0.000654155 0.000729374 -0.001427022 94 1 0.000876617 -0.000358228 -0.002176188 95 6 0.000295555 -0.000403502 -0.000552476 96 1 0.000671671 -0.001206499 -0.000074529 97 6 -0.001446079 0.000457389 0.001110186 98 1 -0.000382266 -0.000758243 0.001997301 99 6 -0.001134073 0.001575168 -0.000127411 100 6 0.001214019 -0.000917836 -0.000720440 101 1 0.001943483 -0.000933142 0.000053300 102 6 0.000247219 -0.000065364 -0.001608848 103 1 -0.000188802 0.001853024 0.002501441 104 1 -0.000240427 -0.000133458 -0.000429858 105 1 -0.000101703 -0.000075359 -0.000042933 106 6 0.001183903 -0.000305393 -0.000832282 107 1 0.000947784 -0.000504271 0.001111466 108 1 -0.000064866 0.000440201 -0.000028397 109 1 0.000908702 -0.000012763 -0.000917700 110 6 0.000647204 0.000077886 -0.000068076 111 1 -0.000069520 -0.001048060 0.000179044 112 6 0.000712546 -0.000281629 0.000139666 113 1 0.000076795 0.000356790 -0.000748102 114 1 -0.000228868 0.000532256 -0.000053557 115 1 0.001245801 0.000071398 -0.000100876 116 6 -0.000087000 0.000398221 0.000202208 117 1 -0.000162539 -0.000382193 -0.000084987 118 1 -0.000422527 -0.000007801 -0.000069817 119 1 -0.000275499 0.000063015 -0.000765170 ------------------------------------------------------------------- Cartesian Forces: Max 0.008615040 RMS 0.001214623 Leave Link 716 at Wed Mar 8 15:31:46 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.033676629 RMS 0.004193197 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 = .41932D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 9 8 10 12 11 DE= 8.26D-03 DEPred=-3.16D-03 R=-2.61D+00 Trust test=-2.61D+00 RLast= 3.61D-01 DXMaxT set to 5.30D-02 ITU= -1 1 0 -1 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.81110. Iteration 1 RMS(Cart)= 0.14511577 RMS(Int)= 0.00173121 Iteration 2 RMS(Cart)= 0.00660355 RMS(Int)= 0.00000599 Iteration 3 RMS(Cart)= 0.00001233 RMS(Int)= 0.00000513 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000513 ITry= 1 IFail=0 DXMaxC= 7.10D-01 DCOld= 1.00D+10 DXMaxT= 5.30D-02 DXLimC= 3.00D+00 Rises=T Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.14200 0.00440 -0.02887 0.00000 -0.02887 5.11313 R2 5.14267 -0.00075 -0.02542 0.00000 -0.02542 5.11724 R3 3.79875 -0.00151 -0.00351 0.00000 -0.00351 3.79524 R4 3.86735 0.00940 -0.00406 0.00000 -0.00406 3.86329 R5 3.80269 0.00256 -0.00112 0.00000 -0.00112 3.80157 R6 3.87477 0.00294 -0.00735 0.00000 -0.00735 3.86742 R7 2.67885 -0.00043 0.00115 0.00000 0.00115 2.67999 R8 2.69503 0.00196 -0.00067 0.00000 -0.00067 2.69436 R9 2.65113 0.00108 0.00161 0.00000 0.00161 2.65274 R10 2.89120 -0.00107 -0.00080 0.00000 -0.00080 2.89040 R11 2.05266 0.00171 0.00686 0.00000 0.00686 2.05953 R12 2.62221 0.00369 0.00324 0.00000 0.00324 2.62546 R13 2.05408 0.00136 0.00682 0.00000 0.00682 2.06090 R14 2.62888 0.00275 0.00230 0.00000 0.00230 2.63118 R15 2.04951 0.00216 0.00723 0.00000 0.00723 2.05674 R16 2.64518 0.00005 0.00313 0.00000 0.00313 2.64832 R17 2.89604 0.00403 0.00086 0.00000 0.00086 2.89690 R18 2.07043 -0.00054 -0.00387 0.00000 -0.00387 2.06656 R19 2.91292 -0.00033 0.00421 0.00000 0.00421 2.91713 R20 2.91416 -0.00080 0.00341 0.00000 0.00341 2.91757 R21 2.07284 0.00029 -0.00050 0.00000 -0.00050 2.07234 R22 2.07247 0.00040 -0.00096 0.00000 -0.00096 2.07151 R23 2.07397 0.00033 -0.00113 0.00000 -0.00113 2.07283 R24 2.07602 0.00016 -0.00129 0.00000 -0.00129 2.07473 R25 2.07636 0.00011 -0.00150 0.00000 -0.00150 2.07487 R26 2.07404 0.00031 -0.00137 0.00000 -0.00137 2.07266 R27 2.06893 -0.00019 -0.00270 0.00000 -0.00270 2.06624 R28 2.91057 0.00182 0.00388 0.00000 0.00388 2.91445 R29 2.92145 -0.00102 0.00173 0.00000 0.00173 2.92318 R30 2.07276 -0.00267 -0.00034 0.00000 -0.00034 2.07242 R31 2.07383 0.00036 -0.00113 0.00000 -0.00113 2.07270 R32 2.07383 0.00071 -0.00136 0.00000 -0.00136 2.07247 R33 2.07629 0.00013 -0.00133 0.00000 -0.00133 2.07496 R34 2.07744 0.00008 -0.00141 0.00000 -0.00141 2.07603 R35 2.07279 0.00013 -0.00056 0.00000 -0.00056 2.07224 R36 2.70237 0.01160 0.00225 0.00000 0.00225 2.70462 R37 2.70701 0.00437 -0.00060 0.00000 -0.00060 2.70641 R38 2.65384 0.00126 0.00304 0.00000 0.00304 2.65687 R39 2.89017 0.00009 -0.00268 0.00000 -0.00268 2.88749 R40 2.05177 0.00183 0.00711 0.00000 0.00711 2.05888 R41 2.61814 0.00025 0.00248 0.00000 0.00248 2.62062 R42 2.05380 0.00150 0.00676 0.00000 0.00676 2.06056 R43 2.63073 -0.00098 0.00290 0.00000 0.00290 2.63363 R44 2.04927 0.00199 0.00715 0.00000 0.00715 2.05642 R45 2.63992 0.00009 0.00222 0.00000 0.00222 2.64214 R46 2.89207 -0.00221 0.00082 0.00000 0.00082 2.89289 R47 2.06611 -0.00306 -0.00310 0.00000 -0.00310 2.06301 R48 2.91272 -0.00443 0.00475 0.00000 0.00475 2.91747 R49 2.91908 -0.00128 0.00235 0.00000 0.00235 2.92142 R50 2.06274 -0.00820 0.00071 0.00000 0.00071 2.06346 R51 2.07441 0.00011 -0.00123 0.00000 -0.00123 2.07318 R52 2.07713 0.00037 -0.00155 0.00000 -0.00155 2.07558 R53 2.07344 0.00057 -0.00093 0.00000 -0.00093 2.07251 R54 2.07504 0.00031 -0.00147 0.00000 -0.00147 2.07357 R55 2.07460 0.00064 -0.00143 0.00000 -0.00143 2.07318 R56 2.06842 -0.00153 -0.00270 0.00000 -0.00270 2.06572 R57 2.90742 -0.00037 0.00542 0.00000 0.00542 2.91285 R58 2.91637 -0.00055 0.00289 0.00000 0.00289 2.91926 R59 2.06962 -0.00114 0.00024 0.00000 0.00024 2.06987 R60 2.07346 0.00020 -0.00111 0.00000 -0.00111 2.07236 R61 2.07380 0.00073 -0.00145 0.00000 -0.00145 2.07235 R62 2.07659 0.00013 -0.00143 0.00000 -0.00143 2.07516 R63 2.07684 0.00009 -0.00133 0.00000 -0.00133 2.07551 R64 2.07124 0.00079 -0.00028 0.00000 -0.00028 2.07096 R65 2.67762 0.00647 0.00261 0.00000 0.00261 2.68023 R66 2.69570 -0.00308 0.00050 0.00000 0.00050 2.69621 R67 2.65185 0.00159 0.00244 0.00000 0.00244 2.65430 R68 2.89159 -0.00099 -0.00239 0.00000 -0.00239 2.88920 R69 2.05259 0.00174 0.00709 0.00000 0.00709 2.05967 R70 2.62101 0.00209 0.00303 0.00000 0.00303 2.62404 R71 2.05403 0.00135 0.00705 0.00000 0.00705 2.06108 R72 2.63097 0.00111 0.00228 0.00000 0.00228 2.63325 R73 2.04880 0.00222 0.00723 0.00000 0.00723 2.05603 R74 2.64440 -0.00011 0.00286 0.00000 0.00286 2.64727 R75 2.89704 -0.00271 0.00185 0.00000 0.00185 2.89889 R76 2.07041 -0.00207 -0.00436 0.00000 -0.00436 2.06604 R77 2.91418 -0.00074 0.00431 0.00000 0.00431 2.91849 R78 2.91473 -0.00023 0.00543 0.00000 0.00543 2.92016 R79 2.07169 0.00011 -0.00023 0.00000 -0.00023 2.07146 R80 2.07302 0.00016 -0.00097 0.00000 -0.00097 2.07205 R81 2.07404 0.00047 -0.00112 0.00000 -0.00112 2.07292 R82 2.07581 0.00039 -0.00137 0.00000 -0.00137 2.07444 R83 2.07653 0.00002 -0.00160 0.00000 -0.00160 2.07493 R84 2.07345 -0.00124 -0.00120 0.00000 -0.00120 2.07225 R85 2.07402 0.00048 -0.00380 0.00000 -0.00380 2.07022 R86 2.90994 -0.00126 0.00685 0.00000 0.00685 2.91679 R87 2.92581 -0.00117 0.00279 0.00000 0.00279 2.92859 R88 2.07232 0.00098 -0.00070 0.00000 -0.00070 2.07162 R89 2.07348 0.00033 -0.00096 0.00000 -0.00096 2.07252 R90 2.07456 0.00063 -0.00163 0.00000 -0.00163 2.07293 R91 2.07618 0.00024 -0.00151 0.00000 -0.00151 2.07467 R92 2.07723 0.00008 -0.00135 0.00000 -0.00135 2.07589 R93 2.07199 -0.00017 -0.00081 0.00000 -0.00081 2.07119 R94 2.71215 0.00452 0.00329 0.00000 0.00329 2.71544 R95 2.70631 -0.00047 0.00372 0.00000 0.00372 2.71002 R96 2.65462 0.00113 0.00332 0.00000 0.00331 2.65793 R97 2.88606 0.00102 0.00353 0.00000 0.00353 2.88959 R98 2.05014 0.00230 0.00716 0.00000 0.00716 2.05730 R99 2.61733 0.00165 0.00184 0.00000 0.00184 2.61917 R100 2.05376 0.00138 0.00684 0.00000 0.00684 2.06060 R101 2.62962 0.00226 0.00309 0.00000 0.00309 2.63271 R102 2.04898 0.00208 0.00774 0.00000 0.00774 2.05672 R103 2.64000 0.00042 0.00131 0.00000 0.00132 2.64132 R104 2.89241 -0.00182 -0.00157 0.00000 -0.00157 2.89083 R105 2.06470 -0.00190 -0.00333 0.00000 -0.00333 2.06137 R106 2.91364 0.00022 0.00434 0.00000 0.00434 2.91798 R107 2.91652 -0.00004 0.00335 0.00000 0.00335 2.91987 R108 2.06114 0.00292 0.00096 0.00000 0.00096 2.06210 R109 2.07415 0.00023 -0.00096 0.00000 -0.00096 2.07319 R110 2.07676 0.00000 -0.00170 0.00000 -0.00170 2.07506 R111 2.07372 0.00075 -0.00104 0.00000 -0.00104 2.07268 R112 2.07472 0.00029 -0.00138 0.00000 -0.00138 2.07333 R113 2.07472 -0.00091 -0.00161 0.00000 -0.00161 2.07311 R114 2.06998 -0.00077 -0.00303 0.00000 -0.00303 2.06695 R115 2.91375 -0.00179 0.00407 0.00000 0.00407 2.91782 R116 2.91894 -0.00108 0.00121 0.00000 0.00121 2.92015 R117 2.07006 0.00027 -0.00058 0.00000 -0.00058 2.06949 R118 2.07375 0.00029 -0.00120 0.00000 -0.00120 2.07254 R119 2.07458 0.00063 -0.00102 0.00000 -0.00102 2.07356 R120 2.07637 0.00013 -0.00140 0.00000 -0.00140 2.07497 R121 2.07669 0.00012 -0.00129 0.00000 -0.00129 2.07540 R122 2.07314 0.00023 -0.00042 0.00000 -0.00042 2.07272 A1 1.49241 0.02739 0.01796 0.00000 0.01796 1.51036 A2 1.93090 0.00617 0.00726 0.00000 0.00728 1.93818 A3 1.27155 -0.01272 0.01069 0.00000 0.01071 1.28226 A4 1.81150 0.01245 0.01283 0.00000 0.01284 1.82434 A5 1.90904 0.00765 0.00811 0.00000 0.00812 1.91716 A6 1.23872 0.00992 0.00849 0.00000 0.00850 1.24722 A7 1.83185 -0.00583 0.00632 0.00000 0.00632 1.83817 A8 2.11980 0.00458 0.00868 0.00000 0.00868 2.12848 A9 2.06814 -0.00609 -0.00895 0.00000 -0.00895 2.05920 A10 2.08923 0.00083 -0.00055 0.00000 -0.00055 2.08868 A11 2.07440 -0.00004 0.00161 0.00000 0.00161 2.07601 A12 2.16325 -0.00046 0.00283 0.00000 0.00283 2.16609 A13 2.04552 0.00050 -0.00446 0.00000 -0.00446 2.04106 A14 2.07699 0.00024 0.00169 0.00000 0.00169 2.07868 A15 2.12165 -0.00077 -0.00207 0.00000 -0.00207 2.11957 A16 2.08451 0.00053 0.00040 0.00000 0.00040 2.08491 A17 2.10117 -0.00023 -0.00118 0.00000 -0.00118 2.09999 A18 2.08332 0.00035 0.00103 0.00000 0.00103 2.08435 A19 2.09859 -0.00014 0.00020 0.00000 0.00021 2.09880 A20 2.07375 0.00143 0.00147 0.00000 0.00147 2.07523 A21 2.12065 -0.00099 -0.00136 0.00000 -0.00136 2.11928 A22 2.08876 -0.00044 -0.00009 0.00000 -0.00009 2.08866 A23 2.07358 0.00034 0.00094 0.00000 0.00094 2.07453 A24 2.13421 -0.00126 -0.00151 0.00000 -0.00151 2.13270 A25 2.07349 0.00064 0.00054 0.00000 0.00053 2.07403 A26 1.90006 -0.00022 -0.00413 0.00000 -0.00413 1.89592 A27 1.95716 0.00041 -0.00317 0.00000 -0.00317 1.95398 A28 1.94186 -0.00022 0.00121 0.00000 0.00121 1.94307 A29 1.84642 0.00010 0.00697 0.00000 0.00697 1.85339 A30 1.88060 0.00023 0.00016 0.00000 0.00016 1.88076 A31 1.93338 -0.00029 -0.00073 0.00000 -0.00073 1.93264 A32 1.93859 -0.00076 -0.00685 0.00000 -0.00684 1.93175 A33 1.91239 -0.00014 -0.00238 0.00000 -0.00238 1.91000 A34 1.95051 -0.00055 -0.01122 0.00000 -0.01121 1.93930 A35 1.89121 0.00045 0.00671 0.00000 0.00671 1.89792 A36 1.88262 0.00070 0.00725 0.00000 0.00726 1.88989 A37 1.88677 0.00037 0.00732 0.00000 0.00732 1.89409 A38 1.93051 -0.00049 -0.00517 0.00000 -0.00516 1.92535 A39 1.92771 -0.00035 -0.00622 0.00000 -0.00622 1.92149 A40 1.94363 -0.00062 -0.00736 0.00000 -0.00736 1.93627 A41 1.89278 0.00044 0.00527 0.00000 0.00528 1.89805 A42 1.88099 0.00048 0.00816 0.00000 0.00817 1.88916 A43 1.88651 0.00062 0.00607 0.00000 0.00607 1.89259 A44 1.89149 -0.00130 -0.00235 0.00000 -0.00236 1.88914 A45 2.01621 0.00697 -0.00464 0.00000 -0.00464 2.01157 A46 1.90080 -0.00231 -0.00072 0.00000 -0.00072 1.90008 A47 1.84874 0.00121 0.00786 0.00000 0.00786 1.85661 A48 1.88212 0.00095 -0.00044 0.00000 -0.00044 1.88168 A49 1.91958 -0.00562 0.00062 0.00000 0.00062 1.92020 A50 1.95610 0.00393 -0.01158 0.00000 -0.01156 1.94453 A51 1.90319 -0.00112 0.00040 0.00000 0.00039 1.90359 A52 1.96187 -0.00211 -0.01180 0.00000 -0.01179 1.95008 A53 1.88623 -0.00123 0.00721 0.00000 0.00721 1.89344 A54 1.88477 -0.00053 0.00570 0.00000 0.00573 1.89049 A55 1.86824 0.00096 0.01157 0.00000 0.01157 1.87981 A56 1.92082 -0.00019 -0.00298 0.00000 -0.00298 1.91784 A57 1.93276 -0.00063 -0.00671 0.00000 -0.00670 1.92606 A58 1.93831 -0.00069 -0.00588 0.00000 -0.00587 1.93244 A59 1.88989 0.00044 0.00621 0.00000 0.00621 1.89609 A60 1.89075 0.00042 0.00525 0.00000 0.00525 1.89600 A61 1.88999 0.00072 0.00467 0.00000 0.00468 1.89467 A62 2.17929 0.01312 0.01137 0.00000 0.01137 2.19065 A63 2.02528 -0.00573 -0.01164 0.00000 -0.01164 2.01364 A64 2.07800 -0.00746 0.00028 0.00000 0.00028 2.07828 A65 2.07524 0.00047 -0.00086 0.00000 -0.00086 2.07438 A66 2.16634 0.01566 0.01055 0.00000 0.01055 2.17689 A67 2.04126 -0.01593 -0.00965 0.00000 -0.00965 2.03160 A68 2.07316 -0.00182 0.00068 0.00000 0.00068 2.07385 A69 2.12394 0.00287 0.00073 0.00000 0.00073 2.12467 A70 2.08608 -0.00105 -0.00142 0.00000 -0.00142 2.08467 A71 2.10057 0.00072 -0.00013 0.00000 -0.00013 2.10044 A72 2.08598 -0.00155 -0.00106 0.00000 -0.00106 2.08492 A73 2.09661 0.00082 0.00121 0.00000 0.00121 2.09782 A74 2.07634 0.00039 0.00002 0.00000 0.00002 2.07636 A75 2.12141 0.00100 -0.00027 0.00000 -0.00027 2.12114 A76 2.08543 -0.00139 0.00026 0.00000 0.00026 2.08569 A77 2.08000 0.00459 0.00100 0.00000 0.00100 2.08100 A78 2.13881 0.00453 -0.00375 0.00000 -0.00375 2.13506 A79 2.06280 -0.00938 0.00285 0.00000 0.00285 2.06564 A80 1.89546 -0.00078 -0.00320 0.00000 -0.00320 1.89226 A81 1.93556 0.00742 0.00118 0.00000 0.00118 1.93674 A82 1.96836 -0.00385 0.00072 0.00000 0.00072 1.96908 A83 1.87381 0.00204 0.00122 0.00000 0.00122 1.87504 A84 1.87242 0.00084 0.00092 0.00000 0.00092 1.87334 A85 1.91464 -0.00554 -0.00085 0.00000 -0.00085 1.91379 A86 1.94452 -0.00084 -0.00684 0.00000 -0.00683 1.93768 A87 1.92334 -0.00028 -0.00462 0.00000 -0.00462 1.91872 A88 1.92515 -0.00043 -0.00547 0.00000 -0.00547 1.91968 A89 1.88368 0.00048 0.00734 0.00000 0.00735 1.89102 A90 1.89435 0.00071 0.00407 0.00000 0.00407 1.89842 A91 1.89142 0.00043 0.00614 0.00000 0.00614 1.89756 A92 1.95526 -0.00103 -0.01027 0.00000 -0.01026 1.94500 A93 1.91010 0.00004 -0.00187 0.00000 -0.00187 1.90822 A94 1.94730 -0.00098 -0.00892 0.00000 -0.00891 1.93839 A95 1.87642 0.00069 0.00946 0.00000 0.00946 1.88588 A96 1.88302 0.00091 0.00624 0.00000 0.00626 1.88928 A97 1.88923 0.00050 0.00645 0.00000 0.00645 1.89568 A98 1.88439 0.00032 -0.00125 0.00000 -0.00126 1.88314 A99 1.99938 -0.00004 -0.00547 0.00000 -0.00547 1.99391 A100 1.90780 0.00021 0.00033 0.00000 0.00033 1.90814 A101 1.84969 0.00235 0.00749 0.00000 0.00749 1.85718 A102 1.87675 -0.00095 0.00091 0.00000 0.00091 1.87766 A103 1.94036 -0.00183 -0.00145 0.00000 -0.00145 1.93891 A104 1.94456 0.00191 -0.00917 0.00000 -0.00916 1.93539 A105 1.90481 -0.00017 -0.00022 0.00000 -0.00022 1.90459 A106 1.96972 -0.00253 -0.01333 0.00000 -0.01332 1.95640 A107 1.88513 -0.00022 0.00825 0.00000 0.00825 1.89338 A108 1.88403 -0.00010 0.00604 0.00000 0.00607 1.89010 A109 1.87245 0.00115 0.00980 0.00000 0.00980 1.88224 A110 1.92859 -0.00009 -0.00462 0.00000 -0.00462 1.92397 A111 1.93127 -0.00053 -0.00619 0.00000 -0.00619 1.92509 A112 1.93384 -0.00081 -0.00611 0.00000 -0.00610 1.92774 A113 1.88973 0.00037 0.00598 0.00000 0.00598 1.89571 A114 1.88995 0.00044 0.00588 0.00000 0.00588 1.89583 A115 1.88908 0.00068 0.00567 0.00000 0.00568 1.89476 A116 2.11063 0.01664 0.00941 0.00000 0.00941 2.12004 A117 2.07970 -0.01476 -0.01053 0.00000 -0.01053 2.06918 A118 2.08827 -0.00185 0.00123 0.00000 0.00123 2.08949 A119 2.07599 -0.00122 -0.00124 0.00000 -0.00124 2.07475 A120 2.16103 0.00995 0.00883 0.00000 0.00883 2.16986 A121 2.04613 -0.00873 -0.00758 0.00000 -0.00758 2.03855 A122 2.07668 -0.00060 0.00110 0.00000 0.00110 2.07779 A123 2.12017 0.00083 -0.00030 0.00000 -0.00030 2.11986 A124 2.08628 -0.00023 -0.00078 0.00000 -0.00078 2.08550 A125 2.10131 0.00015 -0.00094 0.00000 -0.00093 2.10037 A126 2.08332 -0.00028 0.00145 0.00000 0.00145 2.08477 A127 2.09846 0.00013 -0.00046 0.00000 -0.00046 2.09800 A128 2.07280 0.00145 0.00163 0.00000 0.00163 2.07443 A129 2.12111 -0.00131 -0.00206 0.00000 -0.00206 2.11906 A130 2.08926 -0.00014 0.00043 0.00000 0.00043 2.08969 A131 2.07262 0.00387 0.00081 0.00000 0.00081 2.07343 A132 2.12719 -0.00378 -0.00369 0.00000 -0.00369 2.12350 A133 2.08125 0.00000 0.00320 0.00000 0.00320 2.08444 A134 1.90267 -0.00015 -0.00266 0.00000 -0.00266 1.90001 A135 1.95761 0.00035 -0.00349 0.00000 -0.00348 1.95413 A136 1.94577 0.00032 -0.00305 0.00000 -0.00305 1.94273 A137 1.85035 -0.00009 0.00789 0.00000 0.00789 1.85824 A138 1.87550 0.00132 0.00448 0.00000 0.00448 1.87998 A139 1.92744 -0.00169 -0.00233 0.00000 -0.00232 1.92512 A140 1.94466 -0.00120 -0.00793 0.00000 -0.00792 1.93674 A141 1.91336 -0.00034 -0.00260 0.00000 -0.00259 1.91077 A142 1.94485 -0.00030 -0.01025 0.00000 -0.01024 1.93461 A143 1.89033 0.00071 0.00634 0.00000 0.00634 1.89667 A144 1.88207 0.00083 0.00728 0.00000 0.00729 1.88936 A145 1.88674 0.00040 0.00802 0.00000 0.00802 1.89477 A146 1.92876 -0.00059 -0.00614 0.00000 -0.00614 1.92262 A147 1.92526 -0.00013 -0.00473 0.00000 -0.00473 1.92053 A148 1.94511 0.00030 -0.00714 0.00000 -0.00714 1.93797 A149 1.89256 0.00025 0.00485 0.00000 0.00485 1.89741 A150 1.88231 0.00001 0.00753 0.00000 0.00754 1.88985 A151 1.88826 0.00017 0.00632 0.00000 0.00632 1.89459 A152 1.88985 0.00039 -0.00185 0.00000 -0.00186 1.88799 A153 2.01991 -0.00276 -0.00445 0.00000 -0.00445 2.01546 A154 1.90350 0.00113 -0.00037 0.00000 -0.00037 1.90313 A155 1.85675 0.00039 0.00855 0.00000 0.00855 1.86530 A156 1.88851 -0.00090 -0.00079 0.00000 -0.00079 1.88772 A157 1.90113 0.00176 -0.00078 0.00000 -0.00078 1.90035 A158 1.96706 -0.00219 -0.01251 0.00000 -0.01250 1.95456 A159 1.90448 0.00002 0.00011 0.00000 0.00011 1.90459 A160 1.94976 -0.00045 -0.01050 0.00000 -0.01048 1.93928 A161 1.88709 0.00098 0.00620 0.00000 0.00620 1.89329 A162 1.88094 0.00132 0.00699 0.00000 0.00702 1.88796 A163 1.87109 0.00050 0.01116 0.00000 0.01115 1.88224 A164 1.91369 -0.00004 -0.00165 0.00000 -0.00165 1.91204 A165 1.93137 -0.00052 -0.00684 0.00000 -0.00684 1.92454 A166 1.95024 -0.00122 -0.00894 0.00000 -0.00893 1.94131 A167 1.88955 0.00036 0.00703 0.00000 0.00703 1.89659 A168 1.89012 0.00063 0.00556 0.00000 0.00557 1.89569 A169 1.88732 0.00087 0.00553 0.00000 0.00554 1.89285 A170 2.18030 0.00921 0.01024 0.00000 0.01026 2.19056 A171 2.02397 -0.00680 -0.00684 0.00000 -0.00682 2.01715 A172 2.07117 -0.00186 -0.00103 0.00000 -0.00102 2.07015 A173 2.07873 0.00047 0.00106 0.00000 0.00108 2.07981 A174 2.15851 0.00626 0.00534 0.00000 0.00537 2.16389 A175 2.04469 -0.00687 -0.00820 0.00000 -0.00817 2.03652 A176 2.07341 -0.00058 0.00174 0.00000 0.00174 2.07515 A177 2.12434 0.00008 -0.00084 0.00000 -0.00085 2.12350 A178 2.08541 0.00050 -0.00090 0.00000 -0.00089 2.08451 A179 2.10181 0.00011 -0.00045 0.00000 -0.00045 2.10136 A180 2.08340 -0.00042 0.00055 0.00000 0.00056 2.08395 A181 2.09794 0.00032 -0.00006 0.00000 -0.00006 2.09787 A182 2.07716 0.00084 -0.00026 0.00000 -0.00026 2.07690 A183 2.12494 -0.00037 0.00017 0.00000 0.00018 2.12512 A184 2.08101 -0.00046 0.00014 0.00000 0.00014 2.08114 A185 2.08278 0.00219 0.00075 0.00000 0.00076 2.08353 A186 2.14395 -0.00045 0.00264 0.00000 0.00264 2.14659 A187 2.05467 -0.00174 -0.00355 0.00000 -0.00355 2.05112 A188 1.89317 0.00005 -0.00089 0.00000 -0.00089 1.89229 A189 1.91623 -0.00038 -0.00408 0.00000 -0.00408 1.91215 A190 1.98534 0.00125 0.00126 0.00000 0.00126 1.98660 A191 1.87726 -0.00100 0.00008 0.00000 0.00008 1.87734 A192 1.86930 0.00151 0.00715 0.00000 0.00715 1.87645 A193 1.91881 -0.00149 -0.00328 0.00000 -0.00328 1.91553 A194 1.94118 -0.00118 -0.00849 0.00000 -0.00848 1.93269 A195 1.92759 -0.00034 -0.00578 0.00000 -0.00577 1.92182 A196 1.92185 0.00018 -0.00432 0.00000 -0.00432 1.91753 A197 1.88615 0.00056 0.00716 0.00000 0.00716 1.89331 A198 1.89050 0.00071 0.00624 0.00000 0.00625 1.89675 A199 1.89534 0.00012 0.00579 0.00000 0.00579 1.90114 A200 1.95880 -0.00214 -0.01166 0.00000 -0.01165 1.94714 A201 1.90884 -0.00029 -0.00167 0.00000 -0.00167 1.90717 A202 1.94585 0.00176 -0.00685 0.00000 -0.00685 1.93901 A203 1.87228 0.00101 0.01031 0.00000 0.01031 1.88259 A204 1.88600 0.00009 0.00534 0.00000 0.00536 1.89135 A205 1.88938 -0.00041 0.00563 0.00000 0.00563 1.89502 A206 1.89075 0.00015 -0.00151 0.00000 -0.00151 1.88923 A207 1.99158 -0.00107 -0.00385 0.00000 -0.00385 1.98773 A208 1.90481 0.00064 0.00042 0.00000 0.00042 1.90523 A209 1.86586 0.00044 0.00615 0.00000 0.00614 1.87201 A210 1.87042 -0.00036 0.00223 0.00000 0.00223 1.87264 A211 1.93575 0.00022 -0.00293 0.00000 -0.00293 1.93283 A212 1.95036 -0.00080 -0.00835 0.00000 -0.00834 1.94202 A213 1.90971 -0.00014 -0.00146 0.00000 -0.00146 1.90825 A214 1.96005 -0.00126 -0.01168 0.00000 -0.01167 1.94838 A215 1.88500 0.00049 0.00639 0.00000 0.00639 1.89139 A216 1.88362 0.00102 0.00597 0.00000 0.00599 1.88962 A217 1.87198 0.00082 0.01039 0.00000 0.01039 1.88238 A218 1.92834 -0.00026 -0.00439 0.00000 -0.00439 1.92395 A219 1.93059 -0.00033 -0.00581 0.00000 -0.00581 1.92478 A220 1.93537 -0.00096 -0.00504 0.00000 -0.00504 1.93033 A221 1.89002 0.00037 0.00577 0.00000 0.00577 1.89579 A222 1.88841 0.00062 0.00488 0.00000 0.00489 1.89329 A223 1.88972 0.00062 0.00515 0.00000 0.00516 1.89487 D1 -2.80798 0.02198 0.04667 0.00000 0.04667 -2.76132 D2 1.75342 0.01412 0.03075 0.00000 0.03075 1.78417 D3 -2.78459 -0.00244 0.04292 0.00000 0.04292 -2.74168 D4 1.75889 0.00323 0.03569 0.00000 0.03570 1.79458 D5 0.83413 -0.00519 -0.02318 0.00000 -0.02317 0.81096 D6 -2.42550 -0.01178 -0.03092 0.00000 -0.03091 -2.45642 D7 2.17087 -0.01383 -0.00604 0.00000 -0.00605 2.16482 D8 -1.08877 -0.02043 -0.01379 0.00000 -0.01379 -1.10256 D9 1.37074 -0.03222 -0.08485 0.00000 -0.08486 1.28588 D10 -1.73243 -0.02956 -0.08508 0.00000 -0.08509 -1.81753 D11 -0.50892 -0.03368 -0.09134 0.00000 -0.09133 -0.60024 D12 2.67109 -0.03102 -0.09157 0.00000 -0.09156 2.57954 D13 0.78461 0.00028 0.04001 0.00000 0.04001 0.82462 D14 -2.46012 0.00050 0.04128 0.00000 0.04128 -2.41884 D15 2.08851 0.01062 0.05255 0.00000 0.05255 2.14106 D16 -1.15622 0.01085 0.05382 0.00000 0.05382 -1.10240 D17 1.16757 0.01563 0.02598 0.00000 0.02597 1.19354 D18 -1.83830 0.01104 0.00299 0.00000 0.00300 -1.83531 D19 -0.67785 0.00398 0.01745 0.00000 0.01745 -0.66041 D20 2.59946 -0.00061 -0.00554 0.00000 -0.00553 2.59393 D21 3.11372 -0.00374 -0.00198 0.00000 -0.00197 3.11174 D22 -0.02465 -0.00434 0.00271 0.00000 0.00272 -0.02193 D23 0.09157 0.00339 0.00644 0.00000 0.00644 0.09801 D24 -3.04680 0.00279 0.01113 0.00000 0.01113 -3.03567 D25 -3.09022 0.00352 -0.00037 0.00000 -0.00036 -3.09058 D26 -0.01565 -0.00120 -0.00097 0.00000 -0.00096 -0.01661 D27 -0.06455 -0.00269 -0.00726 0.00000 -0.00726 -0.07181 D28 3.01003 -0.00741 -0.00786 0.00000 -0.00786 3.00216 D29 3.09882 -0.00086 -0.00578 0.00000 -0.00578 3.09304 D30 -0.05241 -0.00160 -0.00372 0.00000 -0.00372 -0.05613 D31 -0.04578 -0.00030 -0.01013 0.00000 -0.01013 -0.05591 D32 3.08618 -0.00104 -0.00807 0.00000 -0.00807 3.07811 D33 0.16778 0.00037 -0.01423 0.00000 -0.01423 0.15355 D34 2.20477 0.00059 -0.01012 0.00000 -0.01012 2.19465 D35 -1.90214 0.00035 -0.01255 0.00000 -0.01255 -1.91469 D36 -2.97063 -0.00022 -0.00963 0.00000 -0.00963 -2.98027 D37 -0.93365 0.00000 -0.00552 0.00000 -0.00552 -0.93917 D38 1.24263 -0.00024 -0.00796 0.00000 -0.00796 1.23467 D39 -3.14102 0.00080 -0.00279 0.00000 -0.00279 3.13937 D40 -0.01478 -0.00087 0.00184 0.00000 0.00184 -0.01295 D41 -0.00911 0.00004 -0.00072 0.00000 -0.00072 -0.00982 D42 3.11713 -0.00162 0.00391 0.00000 0.00391 3.12105 D43 -3.10699 0.00235 -0.00025 0.00000 -0.00025 -3.10724 D44 0.04318 0.00158 -0.00282 0.00000 -0.00282 0.04037 D45 0.01927 0.00069 0.00436 0.00000 0.00436 0.02364 D46 -3.11374 -0.00008 0.00180 0.00000 0.00180 -3.11194 D47 -0.00328 0.00016 0.00555 0.00000 0.00555 0.00227 D48 -3.08022 0.00478 0.00621 0.00000 0.00622 -3.07400 D49 -3.13622 -0.00063 0.00296 0.00000 0.00296 -3.13326 D50 0.07003 0.00400 0.00362 0.00000 0.00362 0.07365 D51 0.53880 0.00356 -0.01216 0.00000 -0.01216 0.52664 D52 2.60906 0.00862 -0.00677 0.00000 -0.00677 2.60229 D53 -1.50432 0.00441 -0.00994 0.00000 -0.00994 -1.51426 D54 -2.66981 -0.00118 -0.01275 0.00000 -0.01275 -2.68256 D55 -0.59955 0.00388 -0.00736 0.00000 -0.00736 -0.60691 D56 1.57026 -0.00032 -0.01053 0.00000 -0.01053 1.55973 D57 -0.99745 -0.00001 -0.00217 0.00000 -0.00217 -0.99962 D58 -3.08634 0.00000 -0.00467 0.00000 -0.00467 -3.09102 D59 1.10595 -0.00002 -0.00515 0.00000 -0.00515 1.10080 D60 1.07151 0.00000 -0.00461 0.00000 -0.00460 1.06691 D61 -1.01738 0.00001 -0.00711 0.00000 -0.00711 -1.02449 D62 -3.10827 0.00000 -0.00758 0.00000 -0.00758 -3.11586 D63 3.10477 0.00019 -0.00083 0.00000 -0.00083 3.10394 D64 1.01588 0.00020 -0.00334 0.00000 -0.00334 1.01254 D65 -1.07502 0.00018 -0.00381 0.00000 -0.00381 -1.07883 D66 -1.07853 -0.00024 0.00333 0.00000 0.00333 -1.07520 D67 3.10904 -0.00023 0.00408 0.00000 0.00408 3.11312 D68 1.01271 -0.00037 0.00536 0.00000 0.00536 1.01808 D69 3.12309 0.00002 0.00757 0.00000 0.00757 3.13066 D70 1.02748 0.00002 0.00832 0.00000 0.00832 1.03580 D71 -1.06885 -0.00011 0.00961 0.00000 0.00961 -1.05925 D72 1.11106 -0.00008 -0.00046 0.00000 -0.00046 1.11060 D73 -0.98455 -0.00008 0.00029 0.00000 0.00029 -0.98426 D74 -3.08088 -0.00021 0.00157 0.00000 0.00157 -3.07931 D75 -0.96132 -0.00221 -0.00160 0.00000 -0.00159 -0.96291 D76 -3.04898 -0.00240 -0.00360 0.00000 -0.00360 -3.05258 D77 1.16538 -0.00156 -0.01096 0.00000 -0.01097 1.15441 D78 1.13246 0.00124 -0.00177 0.00000 -0.00176 1.13070 D79 -0.95520 0.00104 -0.00377 0.00000 -0.00377 -0.95897 D80 -3.02403 0.00189 -0.01113 0.00000 -0.01114 -3.03516 D81 -3.12131 0.00021 0.00235 0.00000 0.00236 -3.11895 D82 1.07421 0.00001 0.00035 0.00000 0.00035 1.07457 D83 -0.99461 0.00086 -0.00701 0.00000 -0.00702 -1.00163 D84 -1.12162 -0.00176 -0.00242 0.00000 -0.00242 -1.12404 D85 3.07257 -0.00178 -0.00398 0.00000 -0.00398 3.06859 D86 0.97201 -0.00181 -0.00157 0.00000 -0.00157 0.97044 D87 3.11249 0.00050 0.00100 0.00000 0.00100 3.11350 D88 1.02350 0.00048 -0.00056 0.00000 -0.00056 1.02294 D89 -1.07707 0.00046 0.00185 0.00000 0.00186 -1.07521 D90 1.10415 0.00150 -0.00843 0.00000 -0.00843 1.09573 D91 -0.98484 0.00148 -0.00999 0.00000 -0.00999 -0.99483 D92 -3.08541 0.00145 -0.00757 0.00000 -0.00757 -3.09298 D93 3.11828 0.00171 -0.00324 0.00000 -0.00324 3.11504 D94 0.00589 -0.00661 -0.00450 0.00000 -0.00450 0.00139 D95 -0.06280 -0.00097 -0.00323 0.00000 -0.00323 -0.06603 D96 3.10799 -0.00929 -0.00449 0.00000 -0.00449 3.10350 D97 -3.11774 -0.00027 0.00365 0.00000 0.00365 -3.11409 D98 -0.03760 -0.00566 0.00570 0.00000 0.00570 -0.03190 D99 0.05992 0.00175 0.00315 0.00000 0.00315 0.06307 D100 3.14005 -0.00364 0.00520 0.00000 0.00520 -3.13793 D101 -3.11314 -0.00200 0.00136 0.00000 0.00136 -3.11178 D102 0.02570 -0.00026 0.00144 0.00000 0.00144 0.02714 D103 0.00134 0.00624 0.00284 0.00000 0.00284 0.00418 D104 3.14018 0.00797 0.00292 0.00000 0.00292 -3.14009 D105 -0.15349 0.00553 -0.00032 0.00000 -0.00032 -0.15380 D106 1.90156 0.01185 -0.00009 0.00000 -0.00009 1.90147 D107 -2.22641 0.00737 0.00022 0.00000 0.00022 -2.22619 D108 3.01678 -0.00288 -0.00167 0.00000 -0.00167 3.01511 D109 -1.21136 0.00344 -0.00145 0.00000 -0.00145 -1.21281 D110 0.94386 -0.00104 -0.00114 0.00000 -0.00114 0.94272 D111 -3.13278 -0.00009 0.00333 0.00000 0.00333 -3.12945 D112 0.01529 0.00115 0.00048 0.00000 0.00048 0.01577 D113 0.00604 0.00165 0.00342 0.00000 0.00342 0.00946 D114 -3.12907 0.00290 0.00056 0.00000 0.00056 -3.12851 D115 3.12661 -0.00003 -0.00293 0.00000 -0.00293 3.12368 D116 -0.01849 -0.00046 -0.00063 0.00000 -0.00063 -0.01911 D117 -0.00852 0.00121 -0.00578 0.00000 -0.00578 -0.01430 D118 3.12957 0.00077 -0.00347 0.00000 -0.00347 3.12610 D119 -0.01950 -0.00119 -0.00120 0.00000 -0.00120 -0.02070 D120 -3.10232 0.00349 -0.00294 0.00000 -0.00294 -3.10526 D121 3.11857 -0.00162 0.00112 0.00000 0.00112 3.11969 D122 0.03575 0.00306 -0.00062 0.00000 -0.00062 0.03513 D123 0.40684 0.00315 -0.00164 0.00000 -0.00164 0.40520 D124 2.46280 0.00629 0.00358 0.00000 0.00358 2.46638 D125 -1.62977 0.00399 -0.00220 0.00000 -0.00220 -1.63197 D126 -2.79564 -0.00172 0.00033 0.00000 0.00034 -2.79530 D127 -0.73967 0.00142 0.00555 0.00000 0.00555 -0.73412 D128 1.45095 -0.00088 -0.00023 0.00000 -0.00023 1.45072 D129 -0.99486 -0.00276 0.00194 0.00000 0.00194 -0.99292 D130 -3.08530 -0.00263 0.00018 0.00000 0.00018 -3.08512 D131 1.11021 -0.00271 -0.00106 0.00000 -0.00106 1.10914 D132 1.07333 0.00171 -0.00053 0.00000 -0.00053 1.07280 D133 -1.01711 0.00183 -0.00229 0.00000 -0.00229 -1.01940 D134 -3.10479 0.00175 -0.00353 0.00000 -0.00354 -3.10832 D135 3.10256 0.00092 0.00079 0.00000 0.00079 3.10335 D136 1.01213 0.00104 -0.00097 0.00000 -0.00097 1.01116 D137 -1.07556 0.00096 -0.00221 0.00000 -0.00221 -1.07777 D138 -1.11138 -0.00170 0.00714 0.00000 0.00715 -1.10423 D139 3.09235 -0.00193 0.00302 0.00000 0.00302 3.09537 D140 1.00193 -0.00196 0.00182 0.00000 0.00182 1.00374 D141 3.08551 0.00101 0.01006 0.00000 0.01007 3.09558 D142 1.00605 0.00078 0.00594 0.00000 0.00594 1.01199 D143 -1.08437 0.00075 0.00474 0.00000 0.00474 -1.07963 D144 1.05539 0.00103 0.00855 0.00000 0.00856 1.06395 D145 -1.02406 0.00081 0.00443 0.00000 0.00443 -1.01963 D146 -3.11448 0.00078 0.00323 0.00000 0.00323 -3.11126 D147 -0.97434 -0.00030 -0.00314 0.00000 -0.00313 -0.97747 D148 -3.05451 -0.00111 -0.00755 0.00000 -0.00756 -3.06207 D149 1.14859 -0.00085 -0.01128 0.00000 -0.01129 1.13730 D150 1.10125 0.00166 -0.00280 0.00000 -0.00280 1.09845 D151 -0.97893 0.00086 -0.00722 0.00000 -0.00722 -0.98615 D152 -3.05900 0.00112 -0.01095 0.00000 -0.01096 -3.06996 D153 3.13536 0.00095 0.00186 0.00000 0.00186 3.13723 D154 1.05519 0.00014 -0.00256 0.00000 -0.00256 1.05263 D155 -1.02489 0.00041 -0.00629 0.00000 -0.00630 -1.03118 D156 -1.03129 0.00025 0.01037 0.00000 0.01036 -1.02093 D157 -3.12417 0.00019 0.00987 0.00000 0.00987 -3.11429 D158 1.06353 0.00021 0.01076 0.00000 0.01076 1.07429 D159 -3.07274 0.00028 0.01117 0.00000 0.01117 -3.06156 D160 1.11758 0.00022 0.01068 0.00000 0.01068 1.12826 D161 -0.97791 0.00025 0.01157 0.00000 0.01157 -0.96634 D162 1.19299 -0.00100 0.00244 0.00000 0.00244 1.19543 D163 -0.89988 -0.00106 0.00195 0.00000 0.00195 -0.89793 D164 -2.99537 -0.00104 0.00284 0.00000 0.00284 -2.99254 D165 -3.14038 -0.00117 -0.00008 0.00000 -0.00008 -3.14046 D166 -0.00852 -0.00027 0.00163 0.00000 0.00163 -0.00690 D167 0.10485 -0.00065 -0.00069 0.00000 -0.00069 0.10416 D168 -3.04648 0.00025 0.00102 0.00000 0.00102 -3.04546 D169 -3.12905 -0.00089 -0.00472 0.00000 -0.00472 -3.13377 D170 -0.05823 0.00050 0.00100 0.00000 0.00100 -0.05723 D171 -0.08925 0.00045 -0.00296 0.00000 -0.00296 -0.09221 D172 2.98157 0.00185 0.00276 0.00000 0.00276 2.98433 D173 3.10670 0.00036 0.00187 0.00000 0.00187 3.10857 D174 -0.04606 0.00024 0.00444 0.00000 0.00444 -0.04163 D175 -0.02580 -0.00057 0.00020 0.00000 0.00020 -0.02559 D176 3.10462 -0.00070 0.00278 0.00000 0.00277 3.10740 D177 0.16927 -0.00031 -0.02219 0.00000 -0.02219 0.14708 D178 2.21301 -0.00031 -0.01623 0.00000 -0.01623 2.19679 D179 -1.89838 -0.00203 -0.02419 0.00000 -0.02419 -1.92257 D180 -2.98190 0.00061 -0.02049 0.00000 -0.02049 -3.00239 D181 -0.93816 0.00061 -0.01453 0.00000 -0.01453 -0.95268 D182 1.23364 -0.00111 -0.02249 0.00000 -0.02249 1.21115 D183 3.12801 0.00013 -0.01001 0.00000 -0.01001 3.11799 D184 -0.02892 0.00012 -0.00442 0.00000 -0.00442 -0.03334 D185 -0.02482 0.00000 -0.00742 0.00000 -0.00742 -0.03224 D186 3.10144 -0.00001 -0.00183 0.00000 -0.00183 3.09961 D187 -3.10090 -0.00040 0.00109 0.00000 0.00109 -3.09981 D188 0.04515 -0.00010 0.00065 0.00000 0.00065 0.04580 D189 0.02539 -0.00040 0.00667 0.00000 0.00667 0.03205 D190 -3.11175 -0.00010 0.00623 0.00000 0.00623 -3.10552 D191 0.01403 -0.00007 0.00296 0.00000 0.00296 0.01699 D192 -3.05868 -0.00127 -0.00235 0.00000 -0.00235 -3.06104 D193 -3.12306 0.00022 0.00252 0.00000 0.00251 -3.12054 D194 0.08741 -0.00097 -0.00280 0.00000 -0.00280 0.08462 D195 0.68994 -0.00103 -0.01827 0.00000 -0.01827 0.67167 D196 2.77166 -0.00203 -0.01154 0.00000 -0.01154 2.76012 D197 -1.36136 -0.00080 -0.01609 0.00000 -0.01609 -1.37745 D198 -2.52276 0.00052 -0.01261 0.00000 -0.01261 -2.53538 D199 -0.44105 -0.00048 -0.00588 0.00000 -0.00588 -0.44693 D200 1.70912 0.00075 -0.01043 0.00000 -0.01043 1.69869 D201 -0.95743 -0.00020 -0.00219 0.00000 -0.00219 -0.95962 D202 -3.04970 -0.00010 -0.00337 0.00000 -0.00338 -3.05308 D203 1.14557 -0.00019 -0.00522 0.00000 -0.00523 1.14034 D204 1.11738 -0.00025 -0.00244 0.00000 -0.00243 1.11495 D205 -0.97489 -0.00014 -0.00362 0.00000 -0.00362 -0.97851 D206 -3.06280 -0.00023 -0.00547 0.00000 -0.00547 -3.06827 D207 -3.13936 0.00041 0.00608 0.00000 0.00609 -3.13327 D208 1.05156 0.00051 0.00490 0.00000 0.00490 1.05645 D209 -1.03636 0.00042 0.00305 0.00000 0.00305 -1.03331 D210 -1.16215 0.00048 -0.00316 0.00000 -0.00316 -1.16531 D211 3.02841 0.00063 -0.00227 0.00000 -0.00226 3.02615 D212 0.93055 0.00030 -0.00241 0.00000 -0.00241 0.92814 D213 3.03719 -0.00035 -0.00094 0.00000 -0.00094 3.03625 D214 0.94457 -0.00020 -0.00005 0.00000 -0.00005 0.94452 D215 -1.15329 -0.00053 -0.00019 0.00000 -0.00020 -1.15349 D216 1.02649 -0.00009 -0.01163 0.00000 -0.01163 1.01486 D217 -1.06613 0.00005 -0.01073 0.00000 -0.01073 -1.07686 D218 3.11920 -0.00028 -0.01088 0.00000 -0.01088 3.10832 D219 -0.92179 0.00054 0.00118 0.00000 0.00118 -0.92061 D220 -3.01838 0.00071 0.00131 0.00000 0.00131 -3.01706 D221 1.19903 0.00035 -0.00614 0.00000 -0.00615 1.19288 D222 1.17797 -0.00039 0.00226 0.00000 0.00227 1.18024 D223 -0.91862 -0.00022 0.00240 0.00000 0.00240 -0.91622 D224 -2.98440 -0.00058 -0.00505 0.00000 -0.00506 -2.98946 D225 -3.07320 -0.00035 0.00550 0.00000 0.00550 -3.06770 D226 1.11340 -0.00019 0.00563 0.00000 0.00563 1.11903 D227 -0.95238 -0.00054 -0.00182 0.00000 -0.00183 -0.95421 D228 -1.15543 0.00085 -0.00457 0.00000 -0.00457 -1.16000 D229 3.04459 0.00075 -0.00797 0.00000 -0.00797 3.03662 D230 0.94037 0.00083 -0.00442 0.00000 -0.00441 0.93596 D231 3.07560 0.00027 -0.00171 0.00000 -0.00171 3.07389 D232 0.99244 0.00017 -0.00511 0.00000 -0.00512 0.98732 D233 -1.11178 0.00025 -0.00156 0.00000 -0.00156 -1.11334 D234 1.06400 -0.00064 -0.01098 0.00000 -0.01098 1.05302 D235 -1.01916 -0.00074 -0.01438 0.00000 -0.01438 -1.03355 D236 -3.12339 -0.00066 -0.01083 0.00000 -0.01082 -3.13421 D237 -3.03867 -0.00294 -0.00862 0.00000 -0.00859 -3.04727 D238 0.15819 0.00034 0.02163 0.00000 0.02163 0.17981 D239 -0.03617 0.00144 0.01464 0.00000 0.01464 -0.02153 D240 -3.12250 0.00472 0.04489 0.00000 0.04486 -3.07764 D241 3.06597 0.00335 -0.00117 0.00000 -0.00115 3.06482 D242 -0.14142 0.00329 -0.00410 0.00000 -0.00408 -0.14550 D243 0.05116 -0.00188 -0.02341 0.00000 -0.02342 0.02774 D244 3.12695 -0.00194 -0.02634 0.00000 -0.02635 3.10060 D245 -3.12931 0.00038 0.00238 0.00000 0.00239 -3.12692 D246 0.00462 0.00002 0.00231 0.00000 0.00231 0.00693 D247 -0.03940 -0.00229 -0.02524 0.00000 -0.02525 -0.06466 D248 3.09452 -0.00265 -0.02531 0.00000 -0.02532 3.06920 D249 -0.21245 -0.00274 -0.04456 0.00000 -0.04456 -0.25701 D250 1.83437 -0.00412 -0.04725 0.00000 -0.04726 1.78711 D251 -2.29046 -0.00546 -0.05376 0.00000 -0.05376 -2.34422 D252 2.98341 0.00027 -0.01529 0.00000 -0.01529 2.96812 D253 -1.25295 -0.00111 -0.01798 0.00000 -0.01798 -1.27094 D254 0.90540 -0.00245 -0.02449 0.00000 -0.02448 0.88092 D255 -3.13920 -0.00002 -0.00149 0.00000 -0.00149 -3.14069 D256 0.01233 -0.00097 -0.01050 0.00000 -0.01051 0.00183 D257 -0.00532 -0.00039 -0.00155 0.00000 -0.00155 -0.00687 D258 -3.13698 -0.00133 -0.01056 0.00000 -0.01057 3.13564 D259 3.13153 0.00093 0.00801 0.00000 0.00801 3.13954 D260 0.00338 0.00044 0.00129 0.00000 0.00129 0.00467 D261 -0.00015 -0.00001 -0.00099 0.00000 -0.00099 -0.00113 D262 -3.12830 -0.00050 -0.00770 0.00000 -0.00771 -3.13601 D263 -0.03544 0.00092 0.01576 0.00000 0.01576 -0.01967 D264 -3.11458 0.00094 0.01830 0.00000 0.01831 -3.09627 D265 3.11963 0.00042 0.00903 0.00000 0.00903 3.12865 D266 0.04049 0.00045 0.01157 0.00000 0.01157 0.05206 D267 0.36523 0.00101 -0.00973 0.00000 -0.00973 0.35550 D268 2.44114 0.00100 -0.00544 0.00000 -0.00544 2.43569 D269 -1.66574 0.00101 -0.01177 0.00000 -0.01177 -1.67750 D270 -2.84116 0.00109 -0.01246 0.00000 -0.01246 -2.85362 D271 -0.76526 0.00107 -0.00817 0.00000 -0.00817 -0.77343 D272 1.41105 0.00108 -0.01449 0.00000 -0.01449 1.39656 D273 -0.93033 -0.00005 0.00030 0.00000 0.00030 -0.93003 D274 -3.02451 0.00025 0.00061 0.00000 0.00061 -3.02390 D275 1.16552 0.00020 -0.00017 0.00000 -0.00017 1.16535 D276 1.12641 -0.00076 -0.00294 0.00000 -0.00294 1.12347 D277 -0.96777 -0.00047 -0.00263 0.00000 -0.00263 -0.97040 D278 -3.06093 -0.00052 -0.00341 0.00000 -0.00341 -3.06434 D279 -3.12712 -0.00032 0.00385 0.00000 0.00386 -3.12326 D280 1.06188 -0.00003 0.00417 0.00000 0.00417 1.06605 D281 -1.03127 -0.00008 0.00339 0.00000 0.00339 -1.02789 D282 -1.18597 0.00086 0.00465 0.00000 0.00465 -1.18132 D283 3.02154 0.00114 0.00018 0.00000 0.00018 3.02171 D284 0.93265 0.00073 -0.00144 0.00000 -0.00145 0.93120 D285 3.00564 -0.00099 0.00006 0.00000 0.00007 3.00571 D286 0.92996 -0.00072 -0.00441 0.00000 -0.00441 0.92556 D287 -1.15892 -0.00112 -0.00603 0.00000 -0.00603 -1.16495 D288 0.97099 0.00013 -0.00230 0.00000 -0.00229 0.96870 D289 -1.10469 0.00041 -0.00677 0.00000 -0.00677 -1.11146 D290 3.08961 0.00000 -0.00839 0.00000 -0.00839 3.08122 D291 -0.92315 0.00027 -0.00135 0.00000 -0.00135 -0.92449 D292 -3.00997 0.00025 -0.00311 0.00000 -0.00311 -3.01308 D293 1.19654 0.00011 -0.00778 0.00000 -0.00779 1.18875 D294 1.16682 0.00011 -0.00136 0.00000 -0.00136 1.16546 D295 -0.92000 0.00009 -0.00312 0.00000 -0.00312 -0.92312 D296 -2.99668 -0.00005 -0.00780 0.00000 -0.00780 -3.00448 D297 -3.08287 0.00005 0.00330 0.00000 0.00330 -3.07957 D298 1.11349 0.00003 0.00154 0.00000 0.00154 1.11503 D299 -0.96318 -0.00011 -0.00314 0.00000 -0.00314 -0.96633 D300 -1.05055 0.00033 0.00634 0.00000 0.00634 -1.04421 D301 3.14001 0.00024 0.00572 0.00000 0.00571 -3.13747 D302 1.04317 0.00031 0.00633 0.00000 0.00633 1.04950 D303 -3.09444 0.00001 0.00669 0.00000 0.00669 -3.08775 D304 1.09612 -0.00008 0.00606 0.00000 0.00606 1.10218 D305 -1.00072 -0.00001 0.00668 0.00000 0.00668 -0.99404 D306 1.15806 -0.00042 -0.00038 0.00000 -0.00038 1.15767 D307 -0.93457 -0.00051 -0.00101 0.00000 -0.00101 -0.93558 D308 -3.03141 -0.00044 -0.00039 0.00000 -0.00039 -3.03180 Item Value Threshold Converged? Maximum Force 0.033677 0.000450 NO RMS Force 0.004193 0.000300 NO Maximum Displacement 0.709683 0.001800 NO RMS Displacement 0.148571 0.001200 NO Predicted change in Energy=-1.800263D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 15:32:09 2017, MaxMem= 2147483648 cpu: 113.5 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 4.22D-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 0.022724 -0.018886 -1.106982 2 33 0 -1.836737 -0.136112 0.855095 3 33 0 1.864643 0.125375 0.872766 4 6 0 -3.541841 -0.958780 0.184781 5 6 0 -3.548384 -2.148265 -0.587455 6 6 0 -4.779051 -2.688455 -0.992699 7 1 0 -4.785801 -3.576499 -1.624454 8 6 0 -5.984502 -2.121086 -0.598718 9 1 0 -6.930122 -2.554701 -0.926056 10 6 0 -5.975394 -1.001183 0.228565 11 1 0 -6.924606 -0.583066 0.558329 12 6 0 -4.775114 -0.402950 0.635318 13 6 0 -2.287215 -2.903666 -1.009698 14 1 0 -1.428766 -2.467528 -0.491283 15 6 0 -2.335503 -4.388100 -0.588900 16 1 0 -2.475390 -4.479059 0.494965 17 1 0 -1.393517 -4.876220 -0.864664 18 1 0 -3.159242 -4.913525 -1.087462 19 6 0 -2.036515 -2.773733 -2.527566 20 1 0 -2.871700 -3.210591 -3.090602 21 1 0 -1.112211 -3.298212 -2.803479 22 1 0 -1.938617 -1.721178 -2.820014 23 6 0 -4.830698 0.772200 1.618140 24 1 0 -3.941227 1.389251 1.464435 25 6 0 -6.044077 1.710019 1.454494 26 1 0 -6.115496 2.097476 0.431029 27 1 0 -5.936151 2.558683 2.140895 28 1 0 -6.985366 1.202292 1.697294 29 6 0 -4.779476 0.219557 3.062021 30 1 0 -5.674526 -0.383922 3.262894 31 1 0 -4.742814 1.044996 3.786040 32 1 0 -3.893079 -0.409938 3.205293 33 6 0 -1.871940 1.776456 0.133788 34 6 0 -2.423181 2.180817 -1.123603 35 6 0 -2.401169 3.543978 -1.467148 36 1 0 -2.846173 3.854834 -2.411808 37 6 0 -1.832514 4.496760 -0.635299 38 1 0 -1.837983 5.549582 -0.919041 39 6 0 -1.249250 4.097518 0.565821 40 1 0 -0.790429 4.849676 1.204529 41 6 0 -1.242705 2.757792 0.965744 42 6 0 -3.078615 1.236830 -2.130606 43 1 0 -2.910490 0.209844 -1.800694 44 6 0 -4.605134 1.460964 -2.185387 45 1 0 -5.055142 1.335285 -1.198462 46 1 0 -5.065171 0.737056 -2.869422 47 1 0 -4.823011 2.475064 -2.546643 48 6 0 -2.482604 1.367741 -3.551027 49 1 0 -2.656536 2.366987 -3.968232 50 1 0 -2.959316 0.634753 -4.213983 51 1 0 -1.401385 1.182025 -3.543556 52 6 0 -0.624824 2.406870 2.321685 53 1 0 -0.382960 1.340851 2.314816 54 6 0 0.690273 3.149761 2.629224 55 1 0 1.429814 2.977788 1.839766 56 1 0 1.099858 2.778163 3.576210 57 1 0 0.539257 4.231292 2.729773 58 6 0 -1.669265 2.641232 3.435525 59 1 0 -2.005083 3.686720 3.427430 60 1 0 -1.233327 2.420615 4.419180 61 1 0 -2.540074 1.992779 3.286494 62 6 0 3.548983 0.977905 0.177682 63 6 0 3.513253 2.170780 -0.588733 64 6 0 4.722437 2.718447 -1.047879 65 1 0 4.696236 3.617672 -1.663230 66 6 0 5.945783 2.145471 -0.726504 67 1 0 6.872501 2.573138 -1.111040 68 6 0 5.981223 1.025374 0.101652 69 1 0 6.946852 0.607893 0.379185 70 6 0 4.804926 0.429837 0.575050 71 6 0 2.231972 2.913761 -0.967992 72 1 0 1.391296 2.464843 -0.432220 73 6 0 2.278319 4.398330 -0.544826 74 1 0 2.492070 4.494474 0.525996 75 1 0 1.309778 4.868283 -0.753021 76 1 0 3.055046 4.938411 -1.100062 77 6 0 1.941730 2.796407 -2.481229 78 1 0 2.709408 3.330396 -3.056189 79 1 0 0.961305 3.233955 -2.711310 80 1 0 1.939561 1.747621 -2.801464 81 6 0 4.897016 -0.735229 1.568723 82 1 0 4.076625 -1.429923 1.357745 83 6 0 6.203802 -1.554658 1.511832 84 1 0 6.425314 -1.904057 0.496635 85 1 0 6.108594 -2.428823 2.167262 86 1 0 7.057337 -0.962166 1.863572 87 6 0 4.709676 -0.189137 3.006915 88 1 0 5.558021 0.456980 3.267997 89 1 0 4.664936 -1.018374 3.726006 90 1 0 3.785979 0.394571 3.092605 91 6 0 1.869470 -1.776425 0.116783 92 6 0 2.318629 -2.151795 -1.195531 93 6 0 2.156806 -3.482690 -1.620750 94 1 0 2.511183 -3.765536 -2.610514 95 6 0 1.567743 -4.439365 -0.809095 96 1 0 1.453420 -5.465620 -1.159458 97 6 0 1.120959 -4.078316 0.460137 98 1 0 0.657642 -4.834354 1.091243 99 6 0 1.245038 -2.771264 0.939569 100 6 0 3.069954 -1.215006 -2.142157 101 1 0 2.964688 -0.194211 -1.772290 102 6 0 4.574273 -1.563071 -2.127639 103 1 0 4.959840 -1.568033 -1.106823 104 1 0 5.138339 -0.823022 -2.708800 105 1 0 4.731655 -2.556688 -2.567785 106 6 0 2.542152 -1.240185 -3.594128 107 1 0 2.742271 -2.203368 -4.079141 108 1 0 3.046505 -0.458928 -4.176387 109 1 0 1.461142 -1.055818 -3.624584 110 6 0 0.777292 -2.495567 2.369738 111 1 0 0.660692 -1.414635 2.489519 112 6 0 -0.579432 -3.144243 2.719874 113 1 0 -1.348532 -2.876456 1.987703 114 1 0 -0.905196 -2.794416 3.706962 115 1 0 -0.506853 -4.238463 2.757868 116 6 0 1.873501 -2.951757 3.358728 117 1 0 2.069142 -4.025657 3.239891 118 1 0 1.554417 -2.765792 4.393020 119 1 0 2.807665 -2.406132 3.177949 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0753279 0.0449847 0.0391208 Leave Link 202 at Wed Mar 8 15:32:10 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9608.8177632556 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= -0.3490952447 Hartrees. Nuclear repulsion after empirical dispersion term = 9608.4686680109 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 15:32:10 2017, MaxMem= 2147483648 cpu: 1.0 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135607 LenP2D= 281833. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.95D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.89D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.6933318373 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= 1521 1529 1545 1545 1546 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 15:42:03 2017, MaxMem= 2147483648 cpu: 3275.9 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 15:42:04 2017, MaxMem= 2147483648 cpu: 4.9 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.000334 -0.002499 0.002284 Ang= -0.39 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999906 0.001425 0.010110 -0.009174 Ang= 1.57 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 1.89D-01 Max alpha theta= 4.152 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 8 15:42:25 2017, MaxMem= 2147483648 cpu: 116.2 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.65897351065 DIIS: error= 4.55D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65897351065 IErMin= 1 ErrMin= 4.55D-05 ErrMax= 4.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.72D-05 BMatP= 2.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 419.546 Goal= None Shift= 0.000 RMSDP=2.59D-05 MaxDP=6.56D-03 OVMax= 1.60D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.59D-05 CP: 1.00D+00 E= -6346.65899757587 Delta-E= -0.000024065228 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.65899757587 IErMin= 2 ErrMin= 1.36D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.41D-06 BMatP= 2.72D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.673D-01 0.933D+00 Coeff: 0.673D-01 0.933D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.61D-06 MaxDP=8.58D-04 DE=-2.41D-05 OVMax= 8.47D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -6346.65956247640 Delta-E= -0.000564900525 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65956247640 IErMin= 1 ErrMin= 3.58D-05 ErrMax= 3.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-05 BMatP= 1.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.61D-06 MaxDP=8.58D-04 DE=-5.65D-04 OVMax= 1.79D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -6346.65953938297 Delta-E= 0.000023093435 Rises=F Damp=F DIIS: error= 1.02D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.65956247640 IErMin= 1 ErrMin= 3.58D-05 ErrMax= 1.02D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.25D-05 BMatP= 1.32D-05 IDIUse=3 WtCom= 4.98D-01 WtEn= 5.02D-01 Coeff-Com: 0.639D+00 0.361D+00 Coeff-En: 0.723D+00 0.277D+00 Coeff: 0.681D+00 0.319D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.84D-06 MaxDP=6.91D-04 DE= 2.31D-05 OVMax= 1.72D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.77D-06 CP: 1.00D+00 9.65D-01 E= -6346.65957398620 Delta-E= -0.000034603238 Rises=F Damp=F DIIS: error= 2.97D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.65957398620 IErMin= 3 ErrMin= 2.97D-05 ErrMax= 2.97D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.83D-06 BMatP= 1.32D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.120D+00 0.214D+00 0.666D+00 Coeff: 0.120D+00 0.214D+00 0.666D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.30D-06 MaxDP=3.48D-04 DE=-3.46D-05 OVMax= 7.45D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.85D-06 CP: 1.00D+00 9.81D-01 7.25D-01 E= -6346.65957487930 Delta-E= -0.000000893095 Rises=F Damp=F DIIS: error= 3.32D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.65957487930 IErMin= 3 ErrMin= 2.97D-05 ErrMax= 3.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.11D-06 BMatP= 2.83D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.841D-03 0.113D+00 0.516D+00 0.372D+00 Coeff: -0.841D-03 0.113D+00 0.516D+00 0.372D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.21D-06 MaxDP=1.45D-04 DE=-8.93D-07 OVMax= 4.80D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 6.62D-07 CP: 1.00D+00 9.83D-01 7.92D-01 4.79D-01 E= -6346.65957720753 Delta-E= -0.000002328232 Rises=F Damp=F DIIS: error= 7.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.65957720753 IErMin= 5 ErrMin= 7.67D-06 ErrMax= 7.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-07 BMatP= 2.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.602D-02 0.708D-01 0.336D+00 0.266D+00 0.333D+00 Coeff: -0.602D-02 0.708D-01 0.336D+00 0.266D+00 0.333D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.63D-07 MaxDP=2.89D-05 DE=-2.33D-06 OVMax= 1.13D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 9.84D-01 7.87D-01 5.15D-01 7.43D-01 E= -6346.65957733555 Delta-E= -0.000000128022 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.65957733555 IErMin= 6 ErrMin= 1.49D-06 ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-09 BMatP= 1.23D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.352D-02 0.325D-01 0.156D+00 0.129D+00 0.224D+00 0.463D+00 Coeff: -0.352D-02 0.325D-01 0.156D+00 0.129D+00 0.224D+00 0.463D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.19D-07 MaxDP=3.08D-05 DE=-1.28D-07 OVMax= 2.91D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 7.49D-08 CP: 1.00D+00 9.85D-01 7.93D-01 4.98D-01 6.98D-01 CP: 5.90D-01 E= -6346.65957734175 Delta-E= -0.000000006199 Rises=F Damp=F DIIS: error= 4.96D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.65957734175 IErMin= 7 ErrMin= 4.96D-07 ErrMax= 4.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 8.11D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-02 0.923D-02 0.449D-01 0.392D-01 0.874D-01 0.316D+00 Coeff-Com: 0.504D+00 Coeff: -0.125D-02 0.923D-02 0.449D-01 0.392D-01 0.874D-01 0.316D+00 Coeff: 0.504D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.19D-08 MaxDP=7.07D-06 DE=-6.20D-09 OVMax= 1.37D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 2.99D-08 CP: 1.00D+00 9.85D-01 7.93D-01 4.94D-01 6.80D-01 CP: 6.63D-01 7.13D-01 E= -6346.65957734354 Delta-E= -0.000000001784 Rises=F Damp=F DIIS: error= 2.18D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.65957734354 IErMin= 8 ErrMin= 2.18D-07 ErrMax= 2.18D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-10 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.558D-03 0.351D-02 0.174D-01 0.159D-01 0.407D-01 0.182D+00 Coeff-Com: 0.357D+00 0.385D+00 Coeff: -0.558D-03 0.351D-02 0.174D-01 0.159D-01 0.407D-01 0.182D+00 Coeff: 0.357D+00 0.385D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.57D-08 MaxDP=2.41D-06 DE=-1.78D-09 OVMax= 5.35D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 9.85D-01 7.92D-01 4.96D-01 6.83D-01 CP: 6.58D-01 7.50D-01 6.48D-01 E= -6346.65957734333 Delta-E= 0.000000000207 Rises=F Damp=F DIIS: error= 9.54D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -6346.65957734354 IErMin= 9 ErrMin= 9.54D-08 ErrMax= 9.54D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.15D-11 BMatP= 2.61D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.208D-03 0.103D-02 0.528D-02 0.504D-02 0.149D-01 0.796D-01 Coeff-Com: 0.177D+00 0.289D+00 0.429D+00 Coeff: -0.208D-03 0.103D-02 0.528D-02 0.504D-02 0.149D-01 0.796D-01 Coeff: 0.177D+00 0.289D+00 0.429D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.71D-09 MaxDP=6.03D-07 DE= 2.07D-10 OVMax= 1.77D-06 SCF Done: E(RB97D) = -6346.65957734 A.U. after 11 cycles NFock= 11 Conv=0.57D-08 -V/T= 2.0027 KE= 6.329831939885D+03 PE=-3.425944004160D+04 EE= 1.197447985636D+04 Leave Link 502 at Wed Mar 8 15:52:07 2017, MaxMem= 2147483648 cpu: 3236.6 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135607 LenP2D= 281833. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 15:52:17 2017, MaxMem= 2147483648 cpu: 56.5 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 15:52:17 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 15:54:00 2017, MaxMem= 2147483648 cpu: 572.0 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 7.05827227D-02-5.64528727D-02-4.87526577D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.001205648 -0.000934199 -0.002515527 2 33 0.000530325 -0.001041402 0.002382737 3 33 0.000949898 0.001408446 0.001098235 4 6 -0.001336258 0.000236793 0.000321598 5 6 0.000517378 0.000549669 0.000585441 6 6 0.001020154 -0.001149204 -0.000371848 7 1 -0.000138039 0.000637079 0.000571086 8 6 -0.000871587 -0.001452809 -0.000950626 9 1 0.000482949 0.000797091 0.000251387 10 6 -0.001441819 0.001123247 0.000881638 11 1 0.000437939 0.000599772 -0.000003117 12 6 0.000335953 0.000117300 -0.000941320 13 6 -0.000896928 -0.000100802 -0.000891253 14 1 0.000803930 0.000419401 0.000351577 15 6 -0.001172347 0.001227637 -0.001236883 16 1 0.000082051 -0.000145781 0.000292161 17 1 0.000520266 -0.000089068 0.000164124 18 1 0.000320425 -0.000625716 0.000060312 19 6 0.000009742 0.000537626 0.002211144 20 1 -0.000063405 -0.000337206 -0.000337521 21 1 0.000409080 0.000065636 -0.000372536 22 1 -0.000434354 0.000119494 -0.000521480 23 6 -0.000019043 -0.001638227 0.000682383 24 1 -0.000143976 0.000752234 -0.000170458 25 6 0.002605320 -0.000720794 -0.000497110 26 1 -0.000745214 0.000296027 0.000281077 27 1 -0.000307772 0.000437278 0.000093162 28 1 -0.000616257 -0.000257535 0.000644653 29 6 0.000144570 0.000500093 -0.001817250 30 1 -0.000030344 -0.000318623 0.000345974 31 1 -0.000327762 0.000126229 0.000376297 32 1 0.000228692 0.000007426 0.000145677 33 6 0.000359099 0.000259575 -0.000460625 34 6 -0.000812407 0.000284919 0.000349846 35 6 -0.000524279 -0.001105670 -0.001208127 36 1 0.000465190 -0.000047417 0.000677111 37 6 -0.001232317 0.000993869 -0.000588267 38 1 0.000721945 -0.000484376 0.000304309 39 6 0.000582980 0.001734956 0.000960596 40 1 0.000264425 -0.000632566 0.000437420 41 6 0.001643775 -0.001025405 -0.000162545 42 6 0.000269855 -0.000566347 0.000224114 43 1 0.000093037 -0.000495978 0.000210789 44 6 0.001586358 0.001452589 -0.000217402 45 1 0.000270333 -0.000302529 -0.000526888 46 1 -0.000232814 -0.000449301 -0.000123625 47 1 -0.000421210 -0.000068916 -0.000343235 48 6 -0.000324909 0.000794747 0.002270256 49 1 -0.000412706 -0.000052328 -0.000486697 50 1 0.000191895 -0.000457169 -0.000377238 51 1 0.000399346 0.000193008 -0.000248612 52 6 -0.002153234 0.001296687 -0.000539047 53 1 0.000513448 0.000247895 0.000846419 54 6 -0.001027944 -0.002645087 -0.001091935 55 1 0.000300513 0.000346002 -0.000092312 56 1 0.000530883 0.000077381 0.000284363 57 1 -0.000497790 0.000743194 0.000190368 58 6 0.001434622 -0.000379588 -0.001161905 59 1 -0.000311600 0.000447296 0.000213650 60 1 0.000016250 -0.000109795 0.000482372 61 1 -0.000541824 -0.000238108 -0.000075896 62 6 0.000889469 -0.000359951 0.000055228 63 6 0.000250601 -0.000025773 0.000193118 64 6 -0.001353664 0.000950740 -0.000912365 65 1 0.000290782 -0.000622916 0.000550656 66 6 0.001124631 0.000548446 -0.001282875 67 1 -0.000714243 -0.000146953 0.000952050 68 6 0.001437366 -0.000415459 0.001331962 69 1 -0.000306847 -0.000602481 0.000357773 70 6 -0.000535202 -0.000694681 0.000035576 71 6 0.000892492 0.000119948 -0.001028528 72 1 -0.000792237 0.000250174 0.000679520 73 6 0.001060724 -0.001950718 0.000103896 74 1 -0.000091863 0.000169669 0.000203732 75 1 -0.000488097 0.000141609 -0.000170920 76 1 -0.000317610 0.000564617 -0.000396820 77 6 -0.000265606 0.000720135 0.002453333 78 1 0.000367300 -0.000053643 -0.000582822 79 1 -0.000359089 -0.000069733 -0.000354607 80 1 0.000070444 -0.000420950 -0.000340859 81 6 0.000412073 0.002403433 -0.000249720 82 1 0.000069832 -0.000777461 0.000084222 83 6 -0.003016138 -0.000456000 -0.001536268 84 1 0.000148108 -0.000562994 -0.000627701 85 1 0.000191082 0.000010447 0.000444489 86 1 0.000640425 0.000645699 0.000265947 87 6 -0.000024761 -0.001772279 -0.001322804 88 1 -0.000006433 0.000540218 0.000069894 89 1 0.000346001 0.000281873 0.000425524 90 1 -0.000231456 0.000016078 0.000196614 91 6 0.000451919 -0.001575907 -0.000121642 92 6 0.001166453 0.001276242 0.000726977 93 6 0.000340005 0.000322363 -0.001640732 94 1 -0.000278350 0.000624690 0.000217396 95 6 0.000668716 -0.001585030 0.000080318 96 1 -0.000460530 0.000790555 -0.000075183 97 6 -0.000460560 -0.001019117 0.001628511 98 1 0.000028574 0.000829463 -0.000403927 99 6 -0.001111884 0.000756105 -0.001186375 100 6 0.000324260 -0.001462081 0.000081367 101 1 -0.000262288 0.000616418 -0.000131602 102 6 -0.001975166 -0.000454181 -0.000263163 103 1 0.000681376 0.000873161 0.000805928 104 1 0.000331588 0.000158314 -0.000285727 105 1 0.000587829 -0.000223796 -0.000014581 106 6 -0.000330561 0.000939091 0.002532986 107 1 0.000444376 -0.000467434 -0.000267759 108 1 0.000151235 0.000167060 -0.000541369 109 1 -0.000412834 -0.000047598 -0.000285191 110 6 0.000393607 -0.001298139 0.000315939 111 1 -0.000934344 -0.000255461 0.000467232 112 6 0.001527887 0.001688764 -0.001949207 113 1 -0.000510412 -0.000030534 -0.000481928 114 1 -0.000300538 0.000055770 0.000395686 115 1 0.000179315 -0.000347546 0.000646833 116 6 -0.001183563 0.000345744 -0.001384554 117 1 0.000279388 -0.000294277 0.000341131 118 1 0.000033066 0.000258099 0.000375812 119 1 0.000144514 -0.000030485 -0.000041408 ------------------------------------------------------------------- Cartesian Forces: Max 0.003016138 RMS 0.000812385 Leave Link 716 at Wed Mar 8 15:54:00 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.003948593 RMS 0.000674073 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 = .67407D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 7 6 9 8 10 12 11 13 ITU= 0 -1 1 0 -1 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00223 0.00233 0.00275 0.00278 Eigenvalues --- 0.00280 0.00294 0.00310 0.00314 0.00319 Eigenvalues --- 0.00340 0.00384 0.00387 0.00393 0.00401 Eigenvalues --- 0.00403 0.00406 0.00407 0.00424 0.00436 Eigenvalues --- 0.00451 0.00454 0.00495 0.00498 0.00539 Eigenvalues --- 0.00544 0.00556 0.00760 0.01207 0.01255 Eigenvalues --- 0.01324 0.01350 0.01368 0.01375 0.01384 Eigenvalues --- 0.01434 0.01447 0.01463 0.01467 0.01729 Eigenvalues --- 0.01845 0.01947 0.01983 0.02097 0.02129 Eigenvalues --- 0.02157 0.02180 0.02274 0.02277 0.02287 Eigenvalues --- 0.02301 0.02335 0.02347 0.02354 0.02356 Eigenvalues --- 0.02377 0.02392 0.02399 0.02400 0.02426 Eigenvalues --- 0.02452 0.02461 0.02477 0.03594 0.03697 Eigenvalues --- 0.03748 0.03760 0.03814 0.03840 0.03874 Eigenvalues --- 0.03922 0.04745 0.04841 0.04910 0.04924 Eigenvalues --- 0.04947 0.04951 0.04964 0.04985 0.05067 Eigenvalues --- 0.05309 0.05371 0.05433 0.05441 0.05481 Eigenvalues --- 0.05494 0.05495 0.05499 0.05505 0.05517 Eigenvalues --- 0.05528 0.05535 0.05549 0.05560 0.05580 Eigenvalues --- 0.05597 0.05605 0.05635 0.05640 0.05645 Eigenvalues --- 0.05648 0.05656 0.05662 0.05664 0.05671 Eigenvalues --- 0.05675 0.05682 0.05686 0.05695 0.05705 Eigenvalues --- 0.05721 0.05726 0.05732 0.05737 0.05740 Eigenvalues --- 0.05749 0.05764 0.05771 0.05773 0.06353 Eigenvalues --- 0.07007 0.07678 0.08035 0.09066 0.10323 Eigenvalues --- 0.10685 0.12707 0.13253 0.13542 0.14192 Eigenvalues --- 0.14346 0.14658 0.15205 0.15946 0.15992 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 --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16010 0.16035 0.16119 Eigenvalues --- 0.16160 0.16339 0.16458 0.16700 0.16762 Eigenvalues --- 0.16771 0.16906 0.16920 0.17273 0.17817 Eigenvalues --- 0.18321 0.18344 0.18387 0.18457 0.18506 Eigenvalues --- 0.18551 0.18656 0.18708 0.21873 0.22005 Eigenvalues --- 0.22080 0.22096 0.22564 0.23210 0.23383 Eigenvalues --- 0.23405 0.23442 0.23763 0.24306 0.24714 Eigenvalues --- 0.24792 0.24826 0.24827 0.24840 0.24904 Eigenvalues --- 0.24925 0.24939 0.24950 0.24972 0.24979 Eigenvalues --- 0.25452 0.28358 0.28774 0.28786 0.28811 Eigenvalues --- 0.28967 0.29019 0.29064 0.29429 0.29536 Eigenvalues --- 0.29556 0.29617 0.29651 0.29668 0.29674 Eigenvalues --- 0.29707 0.29789 0.29968 0.30031 0.30239 Eigenvalues --- 0.30360 0.30622 0.30672 0.30778 0.30925 Eigenvalues --- 0.37419 0.38904 0.39173 0.39772 0.40395 Eigenvalues --- 0.40915 0.41381 0.41426 0.42216 0.43439 Eigenvalues --- 0.44001 0.44069 0.44344 0.45031 0.45723 Eigenvalues --- 0.46571 0.46706 0.47083 0.47488 0.47604 Eigenvalues --- 0.47662 0.47705 0.47714 0.47730 0.47815 Eigenvalues --- 0.47877 0.47952 0.48254 0.48364 0.48802 Eigenvalues --- 0.49033 0.50009 0.50379 0.50461 0.50553 Eigenvalues --- 0.50995 0.51107 0.51136 0.51185 0.51223 Eigenvalues --- 0.51257 0.51261 0.51274 0.51282 0.51284 Eigenvalues --- 0.51288 0.51289 0.51294 0.51309 0.51318 Eigenvalues --- 0.51324 0.51331 0.51332 0.51333 0.51337 Eigenvalues --- 0.51342 0.51356 0.51363 0.51371 0.51377 Eigenvalues --- 0.51384 0.51389 0.51404 0.51405 0.51418 Eigenvalues --- 0.51425 0.51427 0.51430 0.51444 0.51449 Eigenvalues --- 0.51459 0.51468 0.51475 0.51481 0.51485 Eigenvalues --- 0.51503 0.51515 0.51522 0.51528 0.51584 Eigenvalues --- 0.51841 0.52615 0.54463 0.57492 0.57532 Eigenvalues --- 0.57590 0.57605 0.57624 0.57651 0.57716 Eigenvalues --- 0.57780 0.57801 0.57810 0.57895 0.80023 Eigenvalues --- 1.12187 RFO step: Lambda=-5.92360598D-03 EMin= 2.15217557D-03 Quartic linear search produced a step of -0.04128. Maximum step size ( 0.053) exceeded in Quadratic search. -- Step size scaled by 0.247 Iteration 1 RMS(Cart)= 0.06926873 RMS(Int)= 0.00037533 Iteration 2 RMS(Cart)= 0.00113906 RMS(Int)= 0.00000984 Iteration 3 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000984 ITry= 1 IFail=0 DXMaxC= 3.37D-01 DCOld= 1.00D+10 DXMaxT= 5.30D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.11313 0.00097 -0.00028 0.00704 0.00676 5.11989 R2 5.11724 0.00061 -0.00024 0.00691 0.00666 5.12391 R3 3.79524 -0.00120 -0.00003 -0.00431 -0.00434 3.79090 R4 3.86329 -0.00050 -0.00004 -0.00222 -0.00226 3.86104 R5 3.80157 -0.00096 -0.00001 -0.00541 -0.00543 3.79614 R6 3.86742 -0.00081 -0.00007 -0.00194 -0.00201 3.86541 R7 2.67999 -0.00155 0.00001 -0.00254 -0.00253 2.67746 R8 2.69436 -0.00134 -0.00001 -0.00239 -0.00240 2.69197 R9 2.65274 0.00044 0.00002 0.00032 0.00034 2.65308 R10 2.89040 -0.00038 -0.00001 -0.00059 -0.00060 2.88980 R11 2.05953 -0.00076 0.00007 -0.00181 -0.00175 2.05778 R12 2.62546 0.00140 0.00003 0.00118 0.00121 2.62666 R13 2.06090 -0.00094 0.00007 -0.00199 -0.00193 2.05898 R14 2.63118 0.00153 0.00002 0.00154 0.00156 2.63274 R15 2.05674 -0.00046 0.00007 -0.00156 -0.00149 2.05525 R16 2.64832 -0.00068 0.00003 -0.00144 -0.00141 2.64691 R17 2.89690 -0.00102 0.00001 -0.00307 -0.00307 2.89383 R18 2.06656 0.00078 -0.00004 0.00185 0.00182 2.06837 R19 2.91713 -0.00077 0.00004 -0.00224 -0.00220 2.91493 R20 2.91757 -0.00104 0.00003 -0.00265 -0.00262 2.91495 R21 2.07234 0.00025 0.00000 0.00053 0.00052 2.07286 R22 2.07151 0.00048 -0.00001 0.00091 0.00090 2.07241 R23 2.07283 0.00045 -0.00001 0.00090 0.00089 2.07373 R24 2.07473 0.00041 -0.00001 0.00088 0.00087 2.07561 R25 2.07487 0.00047 -0.00001 0.00101 0.00100 2.07587 R26 2.07266 0.00056 -0.00001 0.00107 0.00105 2.07372 R27 2.06624 0.00063 -0.00003 0.00143 0.00141 2.06764 R28 2.91445 -0.00102 0.00004 -0.00318 -0.00315 2.91131 R29 2.92318 -0.00093 0.00002 -0.00209 -0.00207 2.92110 R30 2.07242 -0.00016 0.00000 0.00037 0.00037 2.07279 R31 2.07270 0.00052 -0.00001 0.00099 0.00098 2.07368 R32 2.07247 0.00079 -0.00001 0.00134 0.00132 2.07380 R33 2.07496 0.00042 -0.00001 0.00091 0.00090 2.07586 R34 2.07603 0.00038 -0.00001 0.00087 0.00086 2.07689 R35 2.07224 0.00025 -0.00001 0.00058 0.00058 2.07281 R36 2.70462 -0.00095 0.00002 -0.00237 -0.00235 2.70228 R37 2.70641 -0.00098 -0.00001 -0.00181 -0.00181 2.70460 R38 2.65687 0.00003 0.00003 -0.00053 -0.00050 2.65637 R39 2.88749 -0.00012 -0.00003 0.00031 0.00028 2.88777 R40 2.05888 -0.00076 0.00007 -0.00186 -0.00179 2.05709 R41 2.62062 0.00129 0.00002 0.00126 0.00128 2.62190 R42 2.06056 -0.00085 0.00006 -0.00189 -0.00182 2.05874 R43 2.63363 0.00115 0.00003 0.00119 0.00121 2.63484 R44 2.05642 -0.00050 0.00007 -0.00158 -0.00151 2.05492 R45 2.64214 -0.00020 0.00002 -0.00061 -0.00059 2.64155 R46 2.89289 -0.00162 0.00001 -0.00345 -0.00344 2.88944 R47 2.06301 0.00045 -0.00003 0.00151 0.00148 2.06449 R48 2.91747 -0.00141 0.00005 -0.00299 -0.00295 2.91452 R49 2.92142 -0.00114 0.00002 -0.00253 -0.00251 2.91892 R50 2.06346 -0.00059 0.00001 0.00020 0.00020 2.06366 R51 2.07318 0.00046 -0.00001 0.00094 0.00093 2.07410 R52 2.07558 0.00043 -0.00001 0.00095 0.00094 2.07652 R53 2.07251 0.00052 -0.00001 0.00093 0.00092 2.07343 R54 2.07357 0.00056 -0.00001 0.00109 0.00107 2.07464 R55 2.07318 0.00046 -0.00001 0.00083 0.00082 2.07400 R56 2.06572 0.00043 -0.00003 0.00128 0.00125 2.06697 R57 2.91285 -0.00158 0.00005 -0.00409 -0.00403 2.90881 R58 2.91926 -0.00081 0.00003 -0.00213 -0.00210 2.91716 R59 2.06987 0.00027 0.00000 0.00055 0.00055 2.07042 R60 2.07236 0.00049 -0.00001 0.00096 0.00095 2.07331 R61 2.07235 0.00083 -0.00001 0.00142 0.00140 2.07376 R62 2.07516 0.00044 -0.00001 0.00096 0.00094 2.07610 R63 2.07551 0.00038 -0.00001 0.00086 0.00084 2.07636 R64 2.07096 0.00040 0.00000 0.00064 0.00063 2.07160 R65 2.68023 -0.00091 0.00003 -0.00320 -0.00317 2.67706 R66 2.69621 -0.00222 0.00000 -0.00257 -0.00257 2.69364 R67 2.65430 0.00030 0.00002 -0.00016 -0.00013 2.65416 R68 2.88920 -0.00015 -0.00002 0.00027 0.00025 2.88945 R69 2.05967 -0.00083 0.00007 -0.00193 -0.00186 2.05781 R70 2.62404 0.00128 0.00003 0.00127 0.00129 2.62533 R71 2.06108 -0.00101 0.00007 -0.00209 -0.00202 2.05906 R72 2.63325 0.00110 0.00002 0.00126 0.00128 2.63453 R73 2.05603 -0.00035 0.00007 -0.00144 -0.00137 2.05466 R74 2.64727 -0.00080 0.00003 -0.00154 -0.00152 2.64575 R75 2.89889 -0.00262 0.00002 -0.00480 -0.00478 2.89412 R76 2.06604 0.00069 -0.00004 0.00218 0.00214 2.06818 R77 2.91849 -0.00100 0.00004 -0.00278 -0.00274 2.91575 R78 2.92016 -0.00110 0.00005 -0.00342 -0.00336 2.91680 R79 2.07146 0.00025 0.00000 0.00060 0.00060 2.07206 R80 2.07205 0.00048 -0.00001 0.00099 0.00098 2.07303 R81 2.07292 0.00050 -0.00001 0.00093 0.00092 2.07384 R82 2.07444 0.00053 -0.00001 0.00103 0.00102 2.07546 R83 2.07493 0.00043 -0.00002 0.00099 0.00098 2.07591 R84 2.07225 0.00039 -0.00001 0.00086 0.00085 2.07310 R85 2.07022 0.00073 -0.00004 0.00149 0.00145 2.07168 R86 2.91679 -0.00210 0.00007 -0.00487 -0.00481 2.91198 R87 2.92859 -0.00099 0.00003 -0.00253 -0.00250 2.92609 R88 2.07162 0.00081 -0.00001 0.00098 0.00097 2.07259 R89 2.07252 0.00042 -0.00001 0.00083 0.00082 2.07334 R90 2.07293 0.00084 -0.00002 0.00145 0.00143 2.07436 R91 2.07467 0.00051 -0.00001 0.00104 0.00102 2.07570 R92 2.07589 0.00036 -0.00001 0.00085 0.00083 2.07672 R93 2.07119 0.00024 -0.00001 0.00065 0.00064 2.07183 R94 2.71544 -0.00222 0.00003 -0.00396 -0.00392 2.71152 R95 2.71002 -0.00229 0.00004 -0.00423 -0.00419 2.70583 R96 2.65793 -0.00042 0.00003 -0.00124 -0.00120 2.65673 R97 2.88959 -0.00139 0.00003 -0.00430 -0.00426 2.88533 R98 2.05730 -0.00052 0.00007 -0.00164 -0.00157 2.05573 R99 2.61917 0.00141 0.00002 0.00154 0.00156 2.62072 R100 2.06060 -0.00091 0.00007 -0.00195 -0.00188 2.05872 R101 2.63271 0.00135 0.00003 0.00105 0.00106 2.63378 R102 2.05672 -0.00081 0.00007 -0.00204 -0.00196 2.05476 R103 2.64132 0.00037 0.00001 0.00027 0.00028 2.64159 R104 2.89083 -0.00091 -0.00002 -0.00138 -0.00139 2.88944 R105 2.06137 0.00064 -0.00003 0.00153 0.00150 2.06286 R106 2.91798 -0.00023 0.00004 -0.00209 -0.00205 2.91594 R107 2.91987 -0.00148 0.00003 -0.00390 -0.00387 2.91600 R108 2.06210 0.00127 0.00001 0.00039 0.00040 2.06250 R109 2.07319 0.00036 -0.00001 0.00074 0.00073 2.07392 R110 2.07506 0.00054 -0.00002 0.00119 0.00118 2.07624 R111 2.07268 0.00068 -0.00001 0.00115 0.00114 2.07382 R112 2.07333 0.00053 -0.00001 0.00104 0.00102 2.07435 R113 2.07311 0.00038 -0.00002 0.00112 0.00110 2.07421 R114 2.06695 0.00030 -0.00003 0.00109 0.00106 2.06800 R115 2.91782 -0.00208 0.00004 -0.00479 -0.00475 2.91307 R116 2.92015 -0.00085 0.00001 -0.00181 -0.00180 2.91835 R117 2.06949 0.00065 -0.00001 0.00098 0.00097 2.07046 R118 2.07254 0.00048 -0.00001 0.00095 0.00094 2.07348 R119 2.07356 0.00058 -0.00001 0.00101 0.00100 2.07456 R120 2.07497 0.00046 -0.00001 0.00097 0.00096 2.07592 R121 2.07540 0.00039 -0.00001 0.00088 0.00087 2.07626 R122 2.07272 0.00006 0.00000 0.00033 0.00033 2.07305 A1 1.51036 -0.00395 0.00017 -0.01666 -0.01648 1.49388 A2 1.93818 -0.00019 0.00007 -0.00385 -0.00384 1.93434 A3 1.28226 -0.00314 0.00010 -0.01068 -0.01061 1.27165 A4 1.82434 0.00002 0.00012 -0.00783 -0.00771 1.81662 A5 1.91716 -0.00076 0.00008 -0.00854 -0.00842 1.90873 A6 1.24722 0.00092 0.00008 -0.01048 -0.01038 1.23684 A7 1.83817 -0.00148 0.00006 0.00464 0.00466 1.84284 A8 2.12848 -0.00179 0.00008 -0.00636 -0.00627 2.12221 A9 2.05920 0.00078 -0.00009 0.00433 0.00424 2.06343 A10 2.08868 0.00095 -0.00001 0.00173 0.00172 2.09040 A11 2.07601 0.00001 0.00002 -0.00027 -0.00025 2.07576 A12 2.16609 -0.00194 0.00003 -0.00527 -0.00524 2.16084 A13 2.04106 0.00193 -0.00004 0.00556 0.00552 2.04658 A14 2.07868 0.00016 0.00002 -0.00025 -0.00024 2.07844 A15 2.11957 -0.00062 -0.00002 -0.00085 -0.00087 2.11871 A16 2.08491 0.00046 0.00000 0.00109 0.00109 2.08600 A17 2.09999 0.00012 -0.00001 0.00022 0.00021 2.10019 A18 2.08435 -0.00016 0.00001 0.00007 0.00007 2.08443 A19 2.09880 0.00004 0.00000 -0.00032 -0.00032 2.09848 A20 2.07523 0.00088 0.00001 0.00252 0.00253 2.07776 A21 2.11928 -0.00056 -0.00001 -0.00092 -0.00094 2.11835 A22 2.08866 -0.00032 0.00000 -0.00160 -0.00160 2.08706 A23 2.07453 0.00036 0.00001 0.00042 0.00043 2.07496 A24 2.13270 -0.00021 -0.00001 -0.00008 -0.00010 2.13260 A25 2.07403 -0.00018 0.00001 -0.00056 -0.00056 2.07347 A26 1.89592 0.00000 -0.00004 0.00053 0.00049 1.89641 A27 1.95398 0.00040 -0.00003 0.00241 0.00238 1.95637 A28 1.94307 -0.00013 0.00001 -0.00015 -0.00014 1.94292 A29 1.85339 -0.00018 0.00007 -0.00202 -0.00196 1.85143 A30 1.88076 0.00004 0.00000 -0.00084 -0.00084 1.87992 A31 1.93264 -0.00014 -0.00001 -0.00012 -0.00013 1.93252 A32 1.93175 0.00018 -0.00007 0.00183 0.00176 1.93352 A33 1.91000 0.00017 -0.00002 0.00077 0.00074 1.91075 A34 1.93930 0.00062 -0.00011 0.00422 0.00411 1.94340 A35 1.89792 -0.00027 0.00006 -0.00246 -0.00240 1.89552 A36 1.88989 -0.00031 0.00007 -0.00192 -0.00185 1.88803 A37 1.89409 -0.00041 0.00007 -0.00269 -0.00262 1.89147 A38 1.92535 0.00022 -0.00005 0.00150 0.00145 1.92679 A39 1.92149 0.00032 -0.00006 0.00239 0.00233 1.92382 A40 1.93627 0.00020 -0.00007 0.00177 0.00170 1.93797 A41 1.89805 -0.00024 0.00005 -0.00155 -0.00150 1.89655 A42 1.88916 -0.00033 0.00008 -0.00287 -0.00280 1.88636 A43 1.89259 -0.00020 0.00006 -0.00144 -0.00138 1.89120 A44 1.88914 0.00013 -0.00002 0.00224 0.00222 1.89136 A45 2.01157 0.00029 -0.00004 -0.00079 -0.00083 2.01074 A46 1.90008 -0.00002 -0.00001 0.00074 0.00073 1.90081 A47 1.85661 0.00006 0.00008 -0.00118 -0.00111 1.85550 A48 1.88168 -0.00010 0.00000 -0.00090 -0.00091 1.88077 A49 1.92020 -0.00037 0.00001 -0.00014 -0.00014 1.92006 A50 1.94453 0.00117 -0.00011 0.00472 0.00460 1.94913 A51 1.90359 -0.00014 0.00000 -0.00069 -0.00068 1.90290 A52 1.95008 0.00007 -0.00011 0.00253 0.00241 1.95249 A53 1.89344 -0.00055 0.00007 -0.00266 -0.00259 1.89084 A54 1.89049 -0.00036 0.00005 -0.00079 -0.00075 1.88974 A55 1.87981 -0.00025 0.00011 -0.00354 -0.00343 1.87638 A56 1.91784 0.00017 -0.00003 0.00091 0.00088 1.91872 A57 1.92606 0.00025 -0.00006 0.00212 0.00205 1.92811 A58 1.93244 0.00007 -0.00006 0.00129 0.00123 1.93367 A59 1.89609 -0.00025 0.00006 -0.00204 -0.00198 1.89412 A60 1.89600 -0.00017 0.00005 -0.00163 -0.00158 1.89442 A61 1.89467 -0.00008 0.00004 -0.00079 -0.00075 1.89392 A62 2.19065 -0.00125 0.00011 -0.00598 -0.00589 2.18476 A63 2.01364 0.00103 -0.00011 0.00527 0.00513 2.01877 A64 2.07828 0.00020 0.00000 0.00037 0.00036 2.07864 A65 2.07438 0.00039 -0.00001 0.00092 0.00092 2.07530 A66 2.17689 -0.00112 0.00010 -0.00547 -0.00539 2.17150 A67 2.03160 0.00075 -0.00009 0.00475 0.00464 2.03625 A68 2.07385 -0.00009 0.00001 -0.00065 -0.00064 2.07320 A69 2.12467 -0.00043 0.00001 -0.00122 -0.00121 2.12346 A70 2.08467 0.00052 -0.00001 0.00187 0.00186 2.08652 A71 2.10044 0.00015 0.00000 0.00003 0.00003 2.10047 A72 2.08492 -0.00029 -0.00001 0.00017 0.00015 2.08507 A73 2.09782 0.00013 0.00001 -0.00021 -0.00021 2.09762 A74 2.07636 0.00088 0.00000 0.00285 0.00286 2.07921 A75 2.12114 -0.00046 0.00000 -0.00100 -0.00101 2.12013 A76 2.08569 -0.00041 0.00000 -0.00185 -0.00185 2.08384 A77 2.08100 0.00057 0.00001 0.00063 0.00064 2.08165 A78 2.13506 0.00071 -0.00004 0.00206 0.00202 2.13708 A79 2.06564 -0.00130 0.00003 -0.00267 -0.00265 2.06300 A80 1.89226 0.00006 -0.00003 0.00254 0.00251 1.89477 A81 1.93674 0.00105 0.00001 0.00021 0.00021 1.93695 A82 1.96908 -0.00091 0.00001 -0.00254 -0.00253 1.96655 A83 1.87504 0.00000 0.00001 0.00074 0.00075 1.87578 A84 1.87334 0.00022 0.00001 0.00051 0.00052 1.87386 A85 1.91379 -0.00041 -0.00001 -0.00124 -0.00125 1.91254 A86 1.93768 0.00001 -0.00007 0.00138 0.00131 1.93899 A87 1.91872 0.00022 -0.00004 0.00134 0.00129 1.92002 A88 1.91968 0.00036 -0.00005 0.00233 0.00227 1.92196 A89 1.89102 -0.00024 0.00007 -0.00225 -0.00218 1.88884 A90 1.89842 -0.00004 0.00004 -0.00054 -0.00050 1.89792 A91 1.89756 -0.00033 0.00006 -0.00242 -0.00236 1.89520 A92 1.94500 0.00009 -0.00010 0.00181 0.00171 1.94671 A93 1.90822 0.00028 -0.00002 0.00098 0.00096 1.90918 A94 1.93839 0.00026 -0.00009 0.00319 0.00310 1.94148 A95 1.88588 -0.00028 0.00009 -0.00296 -0.00287 1.88301 A96 1.88928 -0.00011 0.00006 -0.00131 -0.00125 1.88803 A97 1.89568 -0.00026 0.00006 -0.00199 -0.00193 1.89375 A98 1.88314 0.00038 -0.00001 0.00154 0.00153 1.88466 A99 1.99391 -0.00070 -0.00005 -0.00219 -0.00225 1.99166 A100 1.90814 0.00013 0.00000 0.00101 0.00101 1.90915 A101 1.85718 -0.00006 0.00007 -0.00201 -0.00193 1.85524 A102 1.87766 -0.00034 0.00001 -0.00085 -0.00084 1.87682 A103 1.93891 0.00059 -0.00001 0.00245 0.00243 1.94134 A104 1.93539 0.00051 -0.00009 0.00300 0.00291 1.93831 A105 1.90459 0.00002 0.00000 -0.00005 -0.00005 1.90454 A106 1.95640 0.00009 -0.00013 0.00275 0.00261 1.95901 A107 1.89338 -0.00036 0.00008 -0.00283 -0.00275 1.89063 A108 1.89010 -0.00016 0.00006 -0.00088 -0.00083 1.88927 A109 1.88224 -0.00013 0.00009 -0.00232 -0.00223 1.88002 A110 1.92397 0.00022 -0.00004 0.00136 0.00132 1.92529 A111 1.92509 0.00023 -0.00006 0.00195 0.00189 1.92697 A112 1.92774 0.00020 -0.00006 0.00174 0.00168 1.92942 A113 1.89571 -0.00025 0.00006 -0.00187 -0.00181 1.89389 A114 1.89583 -0.00025 0.00006 -0.00190 -0.00184 1.89399 A115 1.89476 -0.00017 0.00005 -0.00144 -0.00139 1.89337 A116 2.12004 -0.00084 0.00009 -0.00999 -0.00990 2.11013 A117 2.06918 0.00047 -0.00010 0.00874 0.00863 2.07781 A118 2.08949 0.00042 0.00001 0.00075 0.00076 2.09025 A119 2.07475 0.00018 -0.00001 0.00120 0.00119 2.07593 A120 2.16986 -0.00138 0.00008 -0.00868 -0.00859 2.16127 A121 2.03855 0.00120 -0.00007 0.00748 0.00740 2.04596 A122 2.07779 0.00015 0.00001 0.00017 0.00018 2.07796 A123 2.11986 -0.00063 0.00000 -0.00174 -0.00174 2.11812 A124 2.08550 0.00048 -0.00001 0.00157 0.00156 2.08707 A125 2.10037 0.00018 -0.00001 0.00023 0.00022 2.10059 A126 2.08477 -0.00029 0.00001 -0.00010 -0.00009 2.08468 A127 2.09800 0.00010 0.00000 -0.00016 -0.00017 2.09783 A128 2.07443 0.00094 0.00002 0.00263 0.00264 2.07708 A129 2.11906 -0.00051 -0.00002 -0.00037 -0.00039 2.11867 A130 2.08969 -0.00043 0.00000 -0.00226 -0.00225 2.08744 A131 2.07343 0.00087 0.00001 0.00036 0.00037 2.07379 A132 2.12350 0.00044 -0.00004 0.00377 0.00373 2.12723 A133 2.08444 -0.00128 0.00003 -0.00425 -0.00422 2.08023 A134 1.90001 0.00003 -0.00003 0.00015 0.00013 1.90014 A135 1.95413 0.00033 -0.00003 0.00274 0.00270 1.95683 A136 1.94273 0.00005 -0.00003 0.00181 0.00177 1.94450 A137 1.85824 -0.00033 0.00008 -0.00400 -0.00392 1.85432 A138 1.87998 0.00005 0.00004 -0.00210 -0.00206 1.87791 A139 1.92512 -0.00016 -0.00002 0.00094 0.00091 1.92603 A140 1.93674 -0.00001 -0.00008 0.00120 0.00112 1.93786 A141 1.91077 0.00015 -0.00003 0.00077 0.00075 1.91152 A142 1.93461 0.00071 -0.00010 0.00448 0.00438 1.93899 A143 1.89667 -0.00015 0.00006 -0.00194 -0.00188 1.89479 A144 1.88936 -0.00025 0.00007 -0.00155 -0.00149 1.88787 A145 1.89477 -0.00048 0.00008 -0.00321 -0.00313 1.89163 A146 1.92262 0.00037 -0.00006 0.00249 0.00243 1.92505 A147 1.92053 0.00019 -0.00005 0.00145 0.00140 1.92193 A148 1.93797 0.00042 -0.00007 0.00197 0.00190 1.93987 A149 1.89741 -0.00027 0.00005 -0.00149 -0.00145 1.89596 A150 1.88985 -0.00045 0.00007 -0.00274 -0.00267 1.88718 A151 1.89459 -0.00029 0.00006 -0.00188 -0.00182 1.89277 A152 1.88799 0.00055 -0.00002 0.00266 0.00264 1.89063 A153 2.01546 -0.00179 -0.00004 -0.00419 -0.00424 2.01122 A154 1.90313 0.00057 0.00000 0.00134 0.00134 1.90447 A155 1.86530 -0.00017 0.00008 -0.00233 -0.00225 1.86305 A156 1.88772 -0.00047 -0.00001 -0.00017 -0.00018 1.88754 A157 1.90035 0.00133 -0.00001 0.00280 0.00279 1.90315 A158 1.95456 -0.00036 -0.00012 0.00300 0.00287 1.95743 A159 1.90459 0.00000 0.00000 -0.00077 -0.00076 1.90383 A160 1.93928 0.00061 -0.00010 0.00361 0.00351 1.94279 A161 1.89329 0.00009 0.00006 -0.00153 -0.00147 1.89182 A162 1.88796 0.00001 0.00007 -0.00112 -0.00106 1.88689 A163 1.88224 -0.00037 0.00011 -0.00355 -0.00344 1.87880 A164 1.91204 0.00013 -0.00002 0.00056 0.00054 1.91258 A165 1.92454 0.00029 -0.00007 0.00232 0.00225 1.92679 A166 1.94131 0.00019 -0.00009 0.00210 0.00201 1.94332 A167 1.89659 -0.00031 0.00007 -0.00267 -0.00260 1.89399 A168 1.89569 -0.00019 0.00005 -0.00161 -0.00156 1.89413 A169 1.89285 -0.00013 0.00005 -0.00088 -0.00083 1.89202 A170 2.19056 -0.00033 0.00010 -0.00214 -0.00213 2.18843 A171 2.01715 -0.00066 -0.00007 -0.00127 -0.00142 2.01574 A172 2.07015 0.00101 -0.00001 0.00123 0.00117 2.07132 A173 2.07981 0.00042 0.00001 0.00044 0.00042 2.08023 A174 2.16389 -0.00102 0.00005 -0.00136 -0.00139 2.16250 A175 2.03652 0.00059 -0.00008 0.00243 0.00227 2.03880 A176 2.07515 -0.00020 0.00002 -0.00162 -0.00161 2.07354 A177 2.12350 -0.00059 -0.00001 -0.00075 -0.00075 2.12275 A178 2.08451 0.00079 -0.00001 0.00239 0.00237 2.08688 A179 2.10136 0.00014 0.00000 0.00012 0.00012 2.10148 A180 2.08395 -0.00035 0.00001 -0.00035 -0.00037 2.08358 A181 2.09787 0.00021 0.00000 0.00022 0.00022 2.09809 A182 2.07690 0.00075 0.00000 0.00216 0.00216 2.07906 A183 2.12512 -0.00072 0.00000 -0.00159 -0.00160 2.12352 A184 2.08114 -0.00003 0.00000 -0.00060 -0.00060 2.08055 A185 2.08353 0.00022 0.00001 0.00068 0.00069 2.08422 A186 2.14659 -0.00124 0.00003 -0.00382 -0.00381 2.14278 A187 2.05112 0.00104 -0.00003 0.00355 0.00351 2.05463 A188 1.89229 0.00030 -0.00001 0.00205 0.00202 1.89431 A189 1.91215 0.00013 -0.00004 0.00261 0.00257 1.91472 A190 1.98660 -0.00058 0.00001 -0.00486 -0.00485 1.98175 A191 1.87734 -0.00035 0.00000 0.00270 0.00270 1.88004 A192 1.87645 -0.00004 0.00007 -0.00333 -0.00327 1.87318 A193 1.91553 0.00053 -0.00003 0.00114 0.00112 1.91665 A194 1.93269 0.00060 -0.00008 0.00348 0.00339 1.93608 A195 1.92182 0.00019 -0.00006 0.00180 0.00174 1.92356 A196 1.91753 0.00029 -0.00004 0.00121 0.00117 1.91870 A197 1.89331 -0.00041 0.00007 -0.00225 -0.00218 1.89113 A198 1.89675 -0.00038 0.00006 -0.00235 -0.00229 1.89447 A199 1.90114 -0.00032 0.00006 -0.00207 -0.00202 1.89912 A200 1.94714 0.00009 -0.00011 0.00246 0.00235 1.94949 A201 1.90717 0.00012 -0.00002 0.00055 0.00053 1.90771 A202 1.93901 0.00030 -0.00007 0.00140 0.00133 1.94034 A203 1.88259 -0.00022 0.00010 -0.00269 -0.00260 1.88000 A204 1.89135 -0.00010 0.00005 -0.00056 -0.00052 1.89084 A205 1.89502 -0.00022 0.00005 -0.00138 -0.00132 1.89369 A206 1.88923 0.00032 -0.00001 0.00083 0.00081 1.89004 A207 1.98773 -0.00058 -0.00004 -0.00040 -0.00045 1.98728 A208 1.90523 0.00008 0.00000 0.00132 0.00132 1.90654 A209 1.87201 -0.00044 0.00006 -0.00480 -0.00473 1.86727 A210 1.87264 -0.00022 0.00002 -0.00093 -0.00090 1.87174 A211 1.93283 0.00084 -0.00003 0.00376 0.00373 1.93656 A212 1.94202 -0.00031 -0.00008 0.00047 0.00038 1.94240 A213 1.90825 0.00012 -0.00001 0.00030 0.00029 1.90854 A214 1.94838 0.00042 -0.00011 0.00364 0.00353 1.95191 A215 1.89139 -0.00004 0.00006 -0.00172 -0.00166 1.88973 A216 1.88962 0.00012 0.00006 0.00000 0.00005 1.88967 A217 1.88238 -0.00032 0.00010 -0.00295 -0.00285 1.87952 A218 1.92395 0.00016 -0.00004 0.00126 0.00122 1.92517 A219 1.92478 0.00027 -0.00006 0.00190 0.00185 1.92663 A220 1.93033 -0.00001 -0.00005 0.00074 0.00069 1.93102 A221 1.89579 -0.00023 0.00006 -0.00175 -0.00169 1.89409 A222 1.89329 -0.00008 0.00005 -0.00102 -0.00097 1.89232 A223 1.89487 -0.00013 0.00005 -0.00126 -0.00122 1.89366 D1 -2.76132 0.00010 0.00045 -0.00662 -0.00615 -2.76747 D2 1.78417 0.00111 0.00030 0.00469 0.00497 1.78915 D3 -2.74168 -0.00156 0.00041 -0.00344 -0.00299 -2.74466 D4 1.79458 -0.00043 0.00034 -0.00768 -0.00737 1.78721 D5 0.81096 0.00095 -0.00022 -0.00902 -0.00925 0.80171 D6 -2.45642 0.00058 -0.00030 -0.01161 -0.01192 -2.46834 D7 2.16482 -0.00249 -0.00006 -0.02396 -0.02401 2.14080 D8 -1.10256 -0.00286 -0.00013 -0.02656 -0.02668 -1.12924 D9 1.28588 -0.00285 -0.00082 -0.02088 -0.02166 1.26422 D10 -1.81753 -0.00222 -0.00082 -0.01004 -0.01083 -1.82836 D11 -0.60024 -0.00209 -0.00088 -0.01670 -0.01761 -0.61785 D12 2.57954 -0.00146 -0.00088 -0.00587 -0.00678 2.57275 D13 0.82462 0.00061 0.00038 0.01066 0.01106 0.83568 D14 -2.41884 0.00124 0.00040 0.00503 0.00543 -2.41340 D15 2.14106 0.00101 0.00051 -0.00087 -0.00037 2.14068 D16 -1.10240 0.00164 0.00052 -0.00651 -0.00600 -1.10840 D17 1.19354 0.00269 0.00025 0.01267 0.01293 1.20647 D18 -1.83531 0.00236 0.00003 0.03560 0.03560 -1.79971 D19 -0.66041 0.00294 0.00017 0.02504 0.02524 -0.63517 D20 2.59393 0.00260 -0.00005 0.04796 0.04791 2.64184 D21 3.11174 -0.00033 -0.00002 -0.00539 -0.00541 3.10634 D22 -0.02193 -0.00056 0.00003 -0.01019 -0.01015 -0.03208 D23 0.09801 0.00007 0.00006 -0.00292 -0.00286 0.09514 D24 -3.03567 -0.00016 0.00011 -0.00772 -0.00761 -3.04327 D25 -3.09058 0.00056 0.00000 0.00721 0.00722 -3.08336 D26 -0.01661 0.00005 -0.00001 0.00332 0.00332 -0.01329 D27 -0.07181 0.00000 -0.00007 0.00407 0.00400 -0.06781 D28 3.00216 -0.00051 -0.00008 0.00018 0.00010 3.00226 D29 3.09304 0.00015 -0.00006 0.00350 0.00344 3.09647 D30 -0.05613 0.00005 -0.00004 0.00160 0.00157 -0.05456 D31 -0.05591 0.00035 -0.00010 0.00791 0.00782 -0.04809 D32 3.07811 0.00025 -0.00008 0.00601 0.00595 3.08406 D33 0.15355 0.00034 -0.00014 0.01102 0.01089 0.16444 D34 2.19465 0.00035 -0.00010 0.01028 0.01018 2.20483 D35 -1.91469 0.00037 -0.00012 0.01182 0.01170 -1.90299 D36 -2.98027 0.00012 -0.00009 0.00634 0.00624 -2.97402 D37 -0.93917 0.00013 -0.00005 0.00559 0.00554 -0.93363 D38 1.23467 0.00015 -0.00008 0.00713 0.00706 1.24173 D39 3.13937 0.00015 -0.00003 0.00246 0.00243 -3.14139 D40 -0.01295 -0.00014 0.00002 -0.00129 -0.00127 -0.01422 D41 -0.00982 0.00004 -0.00001 0.00055 0.00055 -0.00928 D42 3.12105 -0.00025 0.00004 -0.00319 -0.00315 3.11789 D43 -3.10724 0.00021 0.00000 0.00125 0.00125 -3.10599 D44 0.04037 0.00019 -0.00003 0.00248 0.00245 0.04282 D45 0.02364 -0.00008 0.00004 -0.00248 -0.00244 0.02120 D46 -3.11194 -0.00010 0.00002 -0.00125 -0.00124 -3.11318 D47 0.00227 -0.00016 0.00005 -0.00393 -0.00388 -0.00161 D48 -3.07400 0.00033 0.00006 -0.00019 -0.00013 -3.07413 D49 -3.13326 -0.00018 0.00003 -0.00271 -0.00268 -3.13594 D50 0.07365 0.00031 0.00003 0.00103 0.00107 0.07472 D51 0.52664 0.00071 -0.00012 0.01840 0.01828 0.54492 D52 2.60229 0.00106 -0.00007 0.01801 0.01794 2.62023 D53 -1.51426 0.00077 -0.00010 0.01783 0.01774 -1.49652 D54 -2.68256 0.00022 -0.00012 0.01455 0.01442 -2.66813 D55 -0.60691 0.00057 -0.00007 0.01416 0.01409 -0.59282 D56 1.55973 0.00028 -0.00010 0.01398 0.01388 1.57361 D57 -0.99962 -0.00003 -0.00002 0.00276 0.00273 -0.99689 D58 -3.09102 0.00009 -0.00004 0.00417 0.00413 -3.08689 D59 1.10080 0.00010 -0.00005 0.00436 0.00431 1.10511 D60 1.06691 0.00008 -0.00004 0.00347 0.00342 1.07033 D61 -1.02449 0.00020 -0.00007 0.00489 0.00482 -1.01967 D62 -3.11586 0.00021 -0.00007 0.00508 0.00500 -3.11085 D63 3.10394 -0.00005 -0.00001 0.00126 0.00125 3.10519 D64 1.01254 0.00007 -0.00003 0.00267 0.00264 1.01518 D65 -1.07883 0.00009 -0.00004 0.00286 0.00283 -1.07600 D66 -1.07520 -0.00016 0.00003 -0.00416 -0.00412 -1.07932 D67 3.11312 -0.00021 0.00004 -0.00471 -0.00467 3.10845 D68 1.01808 -0.00030 0.00005 -0.00562 -0.00557 1.01251 D69 3.13066 -0.00011 0.00007 -0.00418 -0.00411 3.12655 D70 1.03580 -0.00016 0.00008 -0.00474 -0.00466 1.03114 D71 -1.05925 -0.00025 0.00009 -0.00565 -0.00556 -1.06480 D72 1.11060 0.00015 0.00000 -0.00121 -0.00122 1.10938 D73 -0.98426 0.00010 0.00000 -0.00177 -0.00177 -0.98603 D74 -3.07931 0.00002 0.00002 -0.00268 -0.00267 -3.08197 D75 -0.96291 -0.00026 -0.00002 0.00017 0.00015 -0.96276 D76 -3.05258 -0.00021 -0.00003 0.00098 0.00095 -3.05163 D77 1.15441 0.00015 -0.00010 0.00426 0.00416 1.15857 D78 1.13070 0.00012 -0.00002 0.00168 0.00166 1.13236 D79 -0.95897 0.00017 -0.00004 0.00250 0.00246 -0.95651 D80 -3.03516 0.00053 -0.00011 0.00577 0.00567 -3.02950 D81 -3.11895 -0.00016 0.00002 -0.00011 -0.00009 -3.11904 D82 1.07457 -0.00011 0.00000 0.00070 0.00071 1.07527 D83 -1.00163 0.00025 -0.00007 0.00398 0.00391 -0.99772 D84 -1.12404 0.00008 -0.00002 0.00394 0.00392 -1.12012 D85 3.06859 0.00013 -0.00004 0.00455 0.00451 3.07310 D86 0.97044 0.00002 -0.00002 0.00332 0.00330 0.97374 D87 3.11350 -0.00001 0.00001 0.00138 0.00139 3.11489 D88 1.02294 0.00004 -0.00001 0.00199 0.00199 1.02493 D89 -1.07521 -0.00007 0.00002 0.00076 0.00078 -1.07444 D90 1.09573 0.00018 -0.00008 0.00337 0.00329 1.09901 D91 -0.99483 0.00023 -0.00010 0.00398 0.00388 -0.99095 D92 -3.09298 0.00012 -0.00007 0.00274 0.00267 -3.09031 D93 3.11504 0.00040 -0.00003 0.00934 0.00927 3.12432 D94 0.00139 -0.00065 -0.00004 0.00028 0.00023 0.00162 D95 -0.06603 -0.00024 -0.00003 -0.00178 -0.00181 -0.06783 D96 3.10350 -0.00129 -0.00004 -0.01083 -0.01085 3.09266 D97 -3.11409 -0.00035 0.00004 -0.00773 -0.00772 -3.12181 D98 -0.03190 -0.00076 0.00005 -0.00752 -0.00749 -0.03939 D99 0.06307 0.00028 0.00003 0.00252 0.00256 0.06563 D100 -3.13793 -0.00013 0.00005 0.00273 0.00279 -3.13514 D101 -3.11178 -0.00025 0.00001 -0.00291 -0.00290 -3.11468 D102 0.02714 0.00002 0.00001 -0.00036 -0.00036 0.02678 D103 0.00418 0.00068 0.00003 0.00525 0.00529 0.00947 D104 -3.14009 0.00096 0.00003 0.00779 0.00783 -3.13225 D105 -0.15380 0.00070 0.00000 0.01260 0.01260 -0.14121 D106 1.90147 0.00134 0.00000 0.01517 0.01516 1.91663 D107 -2.22619 0.00093 0.00000 0.01183 0.01183 -2.21436 D108 3.01511 -0.00032 -0.00002 0.00380 0.00379 3.01890 D109 -1.21281 0.00032 -0.00001 0.00636 0.00635 -1.20645 D110 0.94272 -0.00009 -0.00001 0.00302 0.00302 0.94574 D111 -3.12945 -0.00019 0.00003 -0.00324 -0.00321 -3.13265 D112 0.01577 0.00015 0.00000 0.00173 0.00174 0.01751 D113 0.00946 0.00008 0.00003 -0.00068 -0.00065 0.00881 D114 -3.12851 0.00043 0.00001 0.00428 0.00430 -3.12422 D115 3.12368 -0.00005 -0.00003 -0.00123 -0.00127 3.12241 D116 -0.01911 -0.00012 -0.00001 -0.00093 -0.00094 -0.02005 D117 -0.01430 0.00029 -0.00006 0.00373 0.00367 -0.01063 D118 3.12610 0.00023 -0.00003 0.00403 0.00400 3.13010 D119 -0.02070 -0.00009 -0.00001 -0.00118 -0.00120 -0.02190 D120 -3.10526 0.00024 -0.00003 -0.00153 -0.00157 -3.10683 D121 3.11969 -0.00015 0.00001 -0.00087 -0.00087 3.11882 D122 0.03513 0.00017 -0.00001 -0.00123 -0.00124 0.03389 D123 0.40520 0.00028 -0.00002 0.00296 0.00295 0.40814 D124 2.46638 0.00004 0.00003 0.00017 0.00020 2.46658 D125 -1.63197 0.00041 -0.00002 0.00258 0.00255 -1.62941 D126 -2.79530 -0.00006 0.00000 0.00327 0.00328 -2.79202 D127 -0.73412 -0.00030 0.00005 0.00048 0.00053 -0.73359 D128 1.45072 0.00006 0.00000 0.00289 0.00289 1.45361 D129 -0.99292 -0.00060 0.00002 -0.00320 -0.00318 -0.99610 D130 -3.08512 -0.00045 0.00000 -0.00214 -0.00214 -3.08726 D131 1.10914 -0.00040 -0.00001 -0.00145 -0.00146 1.10769 D132 1.07280 0.00006 -0.00001 0.00044 0.00044 1.07323 D133 -1.01940 0.00022 -0.00002 0.00150 0.00147 -1.01792 D134 -3.10832 0.00027 -0.00003 0.00219 0.00216 -3.10617 D135 3.10335 0.00011 0.00001 0.00081 0.00081 3.10417 D136 1.01116 0.00027 -0.00001 0.00186 0.00185 1.01301 D137 -1.07777 0.00031 -0.00002 0.00256 0.00254 -1.07523 D138 -1.10423 -0.00042 0.00007 -0.00399 -0.00392 -1.10816 D139 3.09537 -0.00030 0.00003 -0.00207 -0.00204 3.09332 D140 1.00374 -0.00032 0.00002 -0.00223 -0.00221 1.00153 D141 3.09558 -0.00010 0.00010 -0.00596 -0.00587 3.08971 D142 1.01199 0.00001 0.00006 -0.00405 -0.00399 1.00800 D143 -1.07963 -0.00001 0.00005 -0.00420 -0.00415 -1.08379 D144 1.06395 -0.00001 0.00008 -0.00647 -0.00639 1.05756 D145 -1.01963 0.00010 0.00004 -0.00455 -0.00451 -1.02414 D146 -3.11126 0.00009 0.00003 -0.00471 -0.00467 -3.11593 D147 -0.97747 0.00006 -0.00003 0.00431 0.00428 -0.97319 D148 -3.06207 0.00018 -0.00007 0.00600 0.00592 -3.05615 D149 1.13730 0.00027 -0.00011 0.00721 0.00710 1.14440 D150 1.09845 0.00008 -0.00003 0.00358 0.00356 1.10201 D151 -0.98615 0.00020 -0.00007 0.00527 0.00520 -0.98095 D152 -3.06996 0.00029 -0.00011 0.00648 0.00638 -3.06358 D153 3.13723 -0.00005 0.00002 0.00268 0.00270 3.13993 D154 1.05263 0.00007 -0.00002 0.00437 0.00434 1.05697 D155 -1.03118 0.00016 -0.00006 0.00558 0.00552 -1.02566 D156 -1.02093 0.00004 0.00010 -0.00635 -0.00625 -1.02718 D157 -3.11429 0.00006 0.00009 -0.00614 -0.00605 -3.12034 D158 1.07429 0.00000 0.00010 -0.00672 -0.00661 1.06767 D159 -3.06156 -0.00029 0.00011 -0.00824 -0.00813 -3.06969 D160 1.12826 -0.00027 0.00010 -0.00803 -0.00793 1.12033 D161 -0.96634 -0.00033 0.00011 -0.00861 -0.00850 -0.97484 D162 1.19543 -0.00034 0.00002 -0.00666 -0.00664 1.18880 D163 -0.89793 -0.00031 0.00002 -0.00645 -0.00643 -0.90436 D164 -2.99254 -0.00038 0.00003 -0.00702 -0.00700 -2.99953 D165 -3.14046 0.00026 0.00000 -0.00526 -0.00524 3.13749 D166 -0.00690 0.00032 0.00002 -0.00550 -0.00546 -0.01236 D167 0.10416 -0.00038 -0.00001 -0.00001 -0.00001 0.10415 D168 -3.04546 -0.00032 0.00001 -0.00024 -0.00024 -3.04570 D169 -3.13377 -0.00019 -0.00005 0.00737 0.00736 -3.12641 D170 -0.05723 0.00022 0.00001 0.00505 0.00508 -0.05215 D171 -0.09221 0.00036 -0.00003 0.00118 0.00115 -0.09106 D172 2.98433 0.00076 0.00003 -0.00115 -0.00113 2.98320 D173 3.10857 0.00008 0.00002 -0.00080 -0.00078 3.10779 D174 -0.04163 0.00011 0.00004 -0.00162 -0.00157 -0.04320 D175 -0.02559 0.00004 0.00000 -0.00050 -0.00050 -0.02609 D176 3.10740 0.00006 0.00003 -0.00133 -0.00129 3.10610 D177 0.14708 0.00056 -0.00021 0.01326 0.01305 0.16013 D178 2.19679 0.00036 -0.00016 0.01006 0.00990 2.20669 D179 -1.92257 0.00044 -0.00023 0.01467 0.01444 -1.90813 D180 -3.00239 0.00062 -0.00020 0.01300 0.01280 -2.98959 D181 -0.95268 0.00042 -0.00014 0.00980 0.00966 -0.94303 D182 1.21115 0.00050 -0.00022 0.01441 0.01420 1.22534 D183 3.11799 0.00026 -0.00010 0.00634 0.00624 3.12424 D184 -0.03334 0.00023 -0.00004 0.00216 0.00211 -0.03123 D185 -0.03224 0.00028 -0.00007 0.00551 0.00544 -0.02680 D186 3.09961 0.00025 -0.00002 0.00132 0.00131 3.10092 D187 -3.09981 -0.00032 0.00001 -0.00056 -0.00055 -3.10036 D188 0.04580 -0.00023 0.00001 -0.00097 -0.00097 0.04484 D189 0.03205 -0.00036 0.00006 -0.00474 -0.00468 0.02738 D190 -3.10552 -0.00026 0.00006 -0.00515 -0.00509 -3.11061 D191 0.01699 -0.00008 0.00003 -0.00071 -0.00068 0.01631 D192 -3.06104 -0.00053 -0.00002 0.00126 0.00124 -3.05979 D193 -3.12054 0.00001 0.00002 -0.00113 -0.00111 -3.12165 D194 0.08462 -0.00044 -0.00003 0.00084 0.00081 0.08543 D195 0.67167 -0.00008 -0.00018 0.00677 0.00660 0.67827 D196 2.76012 -0.00106 -0.00011 0.00301 0.00290 2.76301 D197 -1.37745 -0.00014 -0.00015 0.00475 0.00459 -1.37286 D198 -2.53538 0.00040 -0.00012 0.00460 0.00448 -2.53090 D199 -0.44693 -0.00058 -0.00006 0.00084 0.00078 -0.44615 D200 1.69869 0.00034 -0.00010 0.00258 0.00247 1.70116 D201 -0.95962 0.00000 -0.00002 0.00130 0.00128 -0.95834 D202 -3.05308 0.00010 -0.00003 0.00245 0.00242 -3.05066 D203 1.14034 0.00015 -0.00005 0.00313 0.00308 1.14342 D204 1.11495 0.00001 -0.00002 0.00052 0.00049 1.11545 D205 -0.97851 0.00011 -0.00003 0.00167 0.00163 -0.97688 D206 -3.06827 0.00016 -0.00005 0.00235 0.00230 -3.06598 D207 -3.13327 -0.00020 0.00006 -0.00374 -0.00368 -3.13695 D208 1.05645 -0.00010 0.00005 -0.00259 -0.00254 1.05391 D209 -1.03331 -0.00005 0.00003 -0.00191 -0.00188 -1.03519 D210 -1.16531 0.00004 -0.00003 0.00213 0.00210 -1.16321 D211 3.02615 0.00001 -0.00002 0.00149 0.00147 3.02762 D212 0.92814 -0.00002 -0.00002 0.00161 0.00159 0.92973 D213 3.03625 -0.00006 -0.00001 0.00221 0.00221 3.03845 D214 0.94452 -0.00008 0.00000 0.00157 0.00157 0.94609 D215 -1.15349 -0.00011 0.00000 0.00169 0.00169 -1.15180 D216 1.01486 0.00039 -0.00011 0.00767 0.00756 1.02243 D217 -1.07686 0.00037 -0.00010 0.00703 0.00693 -1.06993 D218 3.10832 0.00034 -0.00010 0.00715 0.00705 3.11536 D219 -0.92061 0.00022 0.00001 -0.00204 -0.00204 -0.92265 D220 -3.01706 0.00033 0.00001 -0.00152 -0.00151 -3.01857 D221 1.19288 0.00041 -0.00006 0.00115 0.00109 1.19397 D222 1.18024 -0.00033 0.00002 -0.00300 -0.00297 1.17726 D223 -0.91622 -0.00022 0.00002 -0.00247 -0.00245 -0.91866 D224 -2.98946 -0.00015 -0.00005 0.00019 0.00015 -2.98931 D225 -3.06770 -0.00030 0.00005 -0.00302 -0.00297 -3.07067 D226 1.11903 -0.00019 0.00005 -0.00249 -0.00244 1.11660 D227 -0.95421 -0.00011 -0.00002 0.00017 0.00016 -0.95405 D228 -1.16000 0.00065 -0.00004 0.00717 0.00712 -1.15288 D229 3.03662 0.00078 -0.00008 0.00867 0.00860 3.04522 D230 0.93596 0.00063 -0.00004 0.00686 0.00681 0.94277 D231 3.07389 -0.00005 -0.00002 0.00336 0.00334 3.07723 D232 0.98732 0.00008 -0.00005 0.00486 0.00482 0.99214 D233 -1.11334 -0.00008 -0.00002 0.00305 0.00303 -1.11031 D234 1.05302 -0.00030 -0.00011 0.00473 0.00462 1.05764 D235 -1.03355 -0.00017 -0.00014 0.00623 0.00610 -1.02745 D236 -3.13421 -0.00032 -0.00010 0.00442 0.00431 -3.12990 D237 -3.04727 -0.00036 -0.00008 0.01233 0.01224 -3.03503 D238 0.17981 -0.00028 0.00021 -0.00961 -0.00939 0.17043 D239 -0.02153 -0.00012 0.00014 -0.01138 -0.01125 -0.03278 D240 -3.07764 -0.00004 0.00043 -0.03332 -0.03288 -3.11051 D241 3.06482 0.00045 -0.00001 -0.00505 -0.00506 3.05976 D242 -0.14550 0.00086 -0.00004 0.00235 0.00229 -0.14321 D243 0.02774 0.00022 -0.00022 0.01642 0.01621 0.04395 D244 3.10060 0.00064 -0.00025 0.02382 0.02356 3.12416 D245 -3.12692 0.00009 0.00002 -0.00233 -0.00231 -3.12924 D246 0.00693 -0.00003 0.00002 -0.00075 -0.00073 0.00620 D247 -0.06466 -0.00006 -0.00024 0.01785 0.01763 -0.04703 D248 3.06920 -0.00018 -0.00024 0.01943 0.01921 3.08841 D249 -0.25701 -0.00009 -0.00043 0.02639 0.02596 -0.23106 D250 1.78711 -0.00027 -0.00045 0.03224 0.03179 1.81891 D251 -2.34422 0.00012 -0.00052 0.03225 0.03173 -2.31248 D252 2.96812 -0.00001 -0.00015 0.00503 0.00488 2.97300 D253 -1.27094 -0.00018 -0.00017 0.01089 0.01072 -1.26022 D254 0.88092 0.00020 -0.00024 0.01089 0.01066 0.89157 D255 -3.14069 0.00002 -0.00001 0.00018 0.00016 -3.14053 D256 0.00183 0.00006 -0.00010 0.00791 0.00781 0.00963 D257 -0.00687 -0.00010 -0.00001 0.00174 0.00173 -0.00514 D258 3.13564 -0.00006 -0.00010 0.00948 0.00938 -3.13816 D259 3.13954 -0.00005 0.00008 -0.00750 -0.00744 3.13210 D260 0.00467 0.00004 0.00001 -0.00265 -0.00265 0.00202 D261 -0.00113 -0.00001 -0.00001 0.00021 0.00020 -0.00093 D262 -3.13601 0.00008 -0.00007 0.00506 0.00499 -3.13101 D263 -0.01967 -0.00017 0.00015 -0.00960 -0.00944 -0.02911 D264 -3.09627 -0.00047 0.00018 -0.01631 -0.01614 -3.11241 D265 3.12865 -0.00009 0.00009 -0.00474 -0.00466 3.12400 D266 0.05206 -0.00039 0.00011 -0.01145 -0.01136 0.04070 D267 0.35550 0.00032 -0.00009 0.00654 0.00645 0.36195 D268 2.43569 -0.00038 -0.00005 0.00081 0.00076 2.43646 D269 -1.67750 0.00036 -0.00011 0.00647 0.00636 -1.67114 D270 -2.85362 0.00070 -0.00012 0.01370 0.01358 -2.84004 D271 -0.77343 0.00000 -0.00008 0.00798 0.00790 -0.76553 D272 1.39656 0.00074 -0.00014 0.01364 0.01350 1.41005 D273 -0.93003 -0.00028 0.00000 -0.00372 -0.00372 -0.93375 D274 -3.02390 -0.00027 0.00001 -0.00432 -0.00431 -3.02821 D275 1.16535 -0.00018 0.00000 -0.00365 -0.00365 1.16170 D276 1.12347 -0.00005 -0.00003 0.00167 0.00164 1.12511 D277 -0.97040 -0.00004 -0.00003 0.00108 0.00105 -0.96935 D278 -3.06434 0.00005 -0.00003 0.00175 0.00172 -3.06262 D279 -3.12326 -0.00001 0.00004 -0.00017 -0.00013 -3.12339 D280 1.06605 0.00000 0.00004 -0.00076 -0.00072 1.06533 D281 -1.02789 0.00009 0.00003 -0.00009 -0.00006 -1.02794 D282 -1.18132 -0.00009 0.00004 0.00037 0.00041 -1.18090 D283 3.02171 0.00006 0.00000 0.00183 0.00183 3.02354 D284 0.93120 0.00006 -0.00001 0.00231 0.00230 0.93350 D285 3.00571 -0.00009 0.00000 0.00311 0.00311 3.00882 D286 0.92556 0.00006 -0.00004 0.00457 0.00453 0.93008 D287 -1.16495 0.00006 -0.00006 0.00506 0.00500 -1.15996 D288 0.96870 0.00007 -0.00002 0.00116 0.00114 0.96983 D289 -1.11146 0.00022 -0.00007 0.00262 0.00256 -1.10890 D290 3.08122 0.00022 -0.00008 0.00310 0.00302 3.08424 D291 -0.92449 0.00012 -0.00001 0.00240 0.00239 -0.92211 D292 -3.01308 0.00028 -0.00003 0.00405 0.00402 -3.00906 D293 1.18875 0.00034 -0.00007 0.00525 0.00518 1.19393 D294 1.16546 -0.00014 -0.00001 -0.00011 -0.00012 1.16534 D295 -0.92312 0.00002 -0.00003 0.00154 0.00151 -0.92161 D296 -3.00448 0.00009 -0.00007 0.00274 0.00267 -3.00181 D297 -3.07957 -0.00021 0.00003 -0.00198 -0.00195 -3.08152 D298 1.11503 -0.00004 0.00001 -0.00033 -0.00032 1.11471 D299 -0.96633 0.00002 -0.00003 0.00087 0.00084 -0.96548 D300 -1.04421 0.00004 0.00006 -0.00408 -0.00402 -1.04823 D301 -3.13747 0.00004 0.00005 -0.00393 -0.00388 -3.14134 D302 1.04950 0.00004 0.00006 -0.00406 -0.00400 1.04550 D303 -3.08775 -0.00027 0.00006 -0.00524 -0.00517 -3.09292 D304 1.10218 -0.00026 0.00006 -0.00509 -0.00503 1.09715 D305 -0.99404 -0.00026 0.00006 -0.00522 -0.00516 -0.99920 D306 1.15767 -0.00006 0.00000 -0.00098 -0.00099 1.15669 D307 -0.93558 -0.00005 -0.00001 -0.00084 -0.00084 -0.93643 D308 -3.03180 -0.00006 0.00000 -0.00097 -0.00097 -3.03277 Item Value Threshold Converged? Maximum Force 0.003949 0.000450 NO RMS Force 0.000674 0.000300 NO Maximum Displacement 0.336906 0.001800 NO RMS Displacement 0.069506 0.001200 NO Predicted change in Energy=-1.351783D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 15:54:24 2017, MaxMem= 2147483648 cpu: 119.1 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.77D-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 0.037886 -0.037295 -1.111871 2 33 0 -1.817856 -0.107644 0.860876 3 33 0 1.857987 0.117451 0.891944 4 6 0 -3.531832 -0.913332 0.199503 5 6 0 -3.544493 -2.103116 -0.569734 6 6 0 -4.778537 -2.641676 -0.967426 7 1 0 -4.790198 -3.532009 -1.594274 8 6 0 -5.980671 -2.068994 -0.568773 9 1 0 -6.928595 -2.501455 -0.887466 10 6 0 -5.963823 -0.946713 0.256556 11 1 0 -6.907962 -0.523701 0.591987 12 6 0 -4.759648 -0.351230 0.653139 13 6 0 -2.282368 -2.852666 -0.998358 14 1 0 -1.423273 -2.418226 -0.477565 15 6 0 -2.323226 -4.339241 -0.588753 16 1 0 -2.463420 -4.440788 0.494411 17 1 0 -1.377830 -4.821020 -0.865887 18 1 0 -3.142052 -4.869682 -1.091122 19 6 0 -2.033239 -2.710711 -2.513999 20 1 0 -2.865614 -3.148429 -3.081412 21 1 0 -1.105507 -3.226739 -2.796369 22 1 0 -1.942948 -1.655464 -2.801242 23 6 0 -4.805740 0.824958 1.632676 24 1 0 -3.923574 1.449615 1.463113 25 6 0 -6.027187 1.752505 1.487189 26 1 0 -6.123180 2.138719 0.465057 27 1 0 -5.912484 2.604718 2.168909 28 1 0 -6.961974 1.241909 1.751319 29 6 0 -4.725810 0.278038 3.076258 30 1 0 -5.611345 -0.334300 3.294345 31 1 0 -4.686525 1.105058 3.799025 32 1 0 -3.831251 -0.342814 3.208422 33 6 0 -1.828616 1.785017 0.091282 34 6 0 -2.354674 2.151644 -1.186880 35 6 0 -2.312558 3.501393 -1.577231 36 1 0 -2.736489 3.782168 -2.539739 37 6 0 -1.746702 4.476241 -0.768223 38 1 0 -1.733056 5.517466 -1.088436 39 6 0 -1.185539 4.111561 0.454958 40 1 0 -0.727485 4.877283 1.076509 41 6 0 -1.200220 2.786010 0.898436 42 6 0 -2.992998 1.172558 -2.171336 43 1 0 -2.844111 0.156863 -1.797560 44 6 0 -4.513400 1.408741 -2.277538 45 1 0 -4.993230 1.326168 -1.300040 46 1 0 -4.963614 0.662777 -2.944995 47 1 0 -4.712899 2.409402 -2.685388 48 6 0 -2.358578 1.243798 -3.577857 49 1 0 -2.515644 2.225838 -4.041325 50 1 0 -2.821459 0.487494 -4.225183 51 1 0 -1.278491 1.053350 -3.536940 52 6 0 -0.604767 2.477137 2.272466 53 1 0 -0.370391 1.409294 2.306641 54 6 0 0.711650 3.218002 2.568332 55 1 0 1.459568 3.016349 1.793517 56 1 0 1.110004 2.872659 3.530511 57 1 0 0.570922 4.304240 2.635667 58 6 0 -1.660836 2.756616 3.363155 59 1 0 -1.984519 3.805618 3.320693 60 1 0 -1.242966 2.560553 4.360259 61 1 0 -2.538709 2.115393 3.222026 62 6 0 3.551586 0.939802 0.191322 63 6 0 3.518296 2.124776 -0.584301 64 6 0 4.727657 2.667117 -1.049052 65 1 0 4.702137 3.559918 -1.671997 66 6 0 5.950175 2.094537 -0.720932 67 1 0 6.877648 2.519373 -1.103753 68 6 0 5.982390 0.980525 0.116650 69 1 0 6.944873 0.561650 0.400109 70 6 0 4.804723 0.392140 0.593203 71 6 0 2.231318 2.858184 -0.963425 72 1 0 1.396534 2.417590 -0.409529 73 6 0 2.273666 4.348690 -0.566822 74 1 0 2.497621 4.465770 0.500146 75 1 0 1.299963 4.810434 -0.772014 76 1 0 3.039737 4.887912 -1.138421 77 6 0 1.921759 2.711721 -2.468458 78 1 0 2.681398 3.233184 -3.066170 79 1 0 0.938157 3.144842 -2.695809 80 1 0 1.914804 1.657037 -2.770266 81 6 0 4.898997 -0.761735 1.595788 82 1 0 4.082201 -1.463742 1.391169 83 6 0 6.207082 -1.574417 1.540989 84 1 0 6.428696 -1.933621 0.528685 85 1 0 6.117549 -2.443378 2.204811 86 1 0 7.061800 -0.978486 1.886348 87 6 0 4.709419 -0.205562 3.028387 88 1 0 5.552318 0.451134 3.282903 89 1 0 4.675043 -1.027586 3.756941 90 1 0 3.780743 0.371001 3.112958 91 6 0 1.829441 -1.791631 0.158039 92 6 0 2.297982 -2.190667 -1.138147 93 6 0 2.098868 -3.516608 -1.560913 94 1 0 2.466927 -3.815460 -2.540009 95 6 0 1.454323 -4.446530 -0.758979 96 1 0 1.311562 -5.469249 -1.106132 97 6 0 0.980695 -4.058324 0.493007 98 1 0 0.468099 -4.788518 1.114581 99 6 0 1.136117 -2.751214 0.963485 100 6 0 3.083117 -1.278658 -2.077866 101 1 0 3.010384 -0.254127 -1.708162 102 6 0 4.573606 -1.677754 -2.065249 103 1 0 4.963087 -1.698354 -1.045889 104 1 0 5.163870 -0.957696 -2.646238 105 1 0 4.697831 -2.676020 -2.507032 106 6 0 2.552661 -1.283046 -3.526899 107 1 0 2.716598 -2.251651 -4.016037 108 1 0 3.084208 -0.520062 -4.110218 109 1 0 1.478642 -1.058592 -3.556586 110 6 0 0.616829 -2.433688 2.366139 111 1 0 0.527196 -1.347193 2.461402 112 6 0 -0.773487 -3.028273 2.665825 113 1 0 -1.499984 -2.749764 1.894422 114 1 0 -1.132043 -2.646510 3.629997 115 1 0 -0.743679 -4.123739 2.731059 116 6 0 1.654125 -2.900760 3.410554 117 1 0 1.820514 -3.983231 3.324860 118 1 0 1.299260 -2.681540 4.427007 119 1 0 2.612813 -2.389568 3.258772 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759783 0.0454133 0.0395824 Leave Link 202 at Wed Mar 8 15:54:25 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9648.9031371649 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= -0.3547211367 Hartrees. Nuclear repulsion after empirical dispersion term = 9648.5484160282 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 15:54:25 2017, MaxMem= 2147483648 cpu: 0.9 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136235 LenP2D= 283250. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.93D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.09D-06 EigRej= 9.81D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.6630071081 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= 1545 1545 1545 1545 1545 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 16:04:34 2017, MaxMem= 2147483648 cpu: 3353.2 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 16:04:35 2017, MaxMem= 2147483648 cpu: 2.9 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999950 0.007700 0.003303 0.005392 Ang= 1.14 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.78700541956 Leave Link 401 at Wed Mar 8 16:05:22 2017, MaxMem= 2147483648 cpu: 259.7 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.64870025054 DIIS: error= 1.33D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64870025054 IErMin= 1 ErrMin= 1.33D-03 ErrMax= 1.33D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.25D-03 BMatP= 6.25D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.33D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.443 Goal= None Shift= 0.000 GapD= 0.443 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.10D-04 MaxDP=1.57D-02 OVMax= 1.64D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.10D-04 CP: 1.00D+00 E= -6346.65868511801 Delta-E= -0.009984867473 Rises=F Damp=F DIIS: error= 9.74D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.65868511801 IErMin= 2 ErrMin= 9.74D-05 ErrMax= 9.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.12D-05 BMatP= 6.25D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.119D-01 0.988D+00 Coeff: 0.119D-01 0.988D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=2.42D-05 MaxDP=3.05D-03 DE=-9.98D-03 OVMax= 4.60D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.41D-05 CP: 1.00D+00 9.84D-01 E= -6346.65837917748 Delta-E= 0.000305940532 Rises=F Damp=F DIIS: error= 2.56D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.65868511801 IErMin= 2 ErrMin= 9.74D-05 ErrMax= 2.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.44D-04 BMatP= 7.12D-05 IDIUse=3 WtCom= 3.84D-01 WtEn= 6.16D-01 Coeff-Com: -0.106D-02 0.697D+00 0.304D+00 Coeff-En: 0.000D+00 0.785D+00 0.215D+00 Coeff: -0.408D-03 0.751D+00 0.249D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.34D-05 MaxDP=1.65D-03 DE= 3.06D-04 OVMax= 3.80D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.85D-06 CP: 1.00D+00 9.92D-01 5.03D-01 E= -6346.65875052402 Delta-E= -0.000371346539 Rises=F Damp=F DIIS: error= 4.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.65875052402 IErMin= 4 ErrMin= 4.36D-05 ErrMax= 4.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 7.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.146D-02 0.394D+00 0.132D+00 0.476D+00 Coeff: -0.146D-02 0.394D+00 0.132D+00 0.476D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=6.12D-04 DE=-3.71D-04 OVMax= 6.49D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -6346.65955248466 Delta-E= -0.000801960643 Rises=F Damp=F DIIS: error= 3.64D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65955248466 IErMin= 1 ErrMin= 3.64D-05 ErrMax= 3.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-06 BMatP= 9.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.84D-06 MaxDP=6.12D-04 DE=-8.02D-04 OVMax= 1.34D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.46D-05 CP: 1.00D+00 E= -6346.65955638304 Delta-E= -0.000003898382 Rises=F Damp=F DIIS: error= 4.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.65955638304 IErMin= 1 ErrMin= 3.64D-05 ErrMax= 4.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.30D-06 BMatP= 9.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.418D+00 0.582D+00 Coeff: 0.418D+00 0.582D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=4.13D-06 MaxDP=7.07D-04 DE=-3.90D-06 OVMax= 1.29D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.10D-06 CP: 1.00D+00 9.84D-01 E= -6346.65955201642 Delta-E= 0.000004366622 Rises=F Damp=F DIIS: error= 7.43D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.65955638304 IErMin= 1 ErrMin= 3.64D-05 ErrMax= 7.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 6.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.336D-01 0.546D+00 0.421D+00 Coeff: 0.336D-01 0.546D+00 0.421D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=4.24D-04 DE= 4.37D-06 OVMax= 8.94D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.70D-06 CP: 1.00D+00 9.99D-01 4.86D-01 E= -6346.65956271495 Delta-E= -0.000010698530 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.65956271495 IErMin= 4 ErrMin= 1.62D-05 ErrMax= 1.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.67D-07 BMatP= 6.30D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-02 0.351D+00 0.303D+00 0.351D+00 Coeff: -0.530D-02 0.351D+00 0.303D+00 0.351D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=7.14D-07 MaxDP=8.17D-05 DE=-1.07D-05 OVMax= 2.02D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.08D-07 CP: 1.00D+00 1.00D+00 5.36D-01 6.80D-01 E= -6346.65956351286 Delta-E= -0.000000797912 Rises=F Damp=F DIIS: error= 1.88D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.65956351286 IErMin= 5 ErrMin= 1.88D-06 ErrMax= 1.88D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.31D-08 BMatP= 7.67D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.477D-02 0.176D+00 0.155D+00 0.209D+00 0.465D+00 Coeff: -0.477D-02 0.176D+00 0.155D+00 0.209D+00 0.465D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=2.04D-07 MaxDP=5.43D-05 DE=-7.98D-07 OVMax= 4.37D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.34D-07 CP: 1.00D+00 1.00D+00 5.19D-01 6.28D-01 7.68D-01 E= -6346.65956353128 Delta-E= -0.000000018417 Rises=F Damp=F DIIS: error= 1.61D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.65956353128 IErMin= 6 ErrMin= 1.61D-06 ErrMax= 1.61D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.27D-09 BMatP= 2.31D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.267D-02 0.779D-01 0.696D-01 0.102D+00 0.350D+00 0.404D+00 Coeff: -0.267D-02 0.779D-01 0.696D-01 0.102D+00 0.350D+00 0.404D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=9.38D-08 MaxDP=1.88D-05 DE=-1.84D-08 OVMax= 2.75D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.50D-08 CP: 1.00D+00 1.00D+00 5.20D-01 6.07D-01 7.66D-01 CP: 5.95D-01 E= -6346.65956353864 Delta-E= -0.000000007354 Rises=F Damp=F DIIS: error= 6.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.65956353864 IErMin= 7 ErrMin= 6.80D-07 ErrMax= 6.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 7.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.113D-02 0.271D-01 0.244D-01 0.384D-01 0.174D+00 0.308D+00 Coeff-Com: 0.429D+00 Coeff: -0.113D-02 0.271D-01 0.244D-01 0.384D-01 0.174D+00 0.308D+00 Coeff: 0.429D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=3.09D-08 MaxDP=3.61D-06 DE=-7.35D-09 OVMax= 1.18D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.86D-08 CP: 1.00D+00 1.00D+00 5.20D-01 6.08D-01 7.65D-01 CP: 6.85D-01 6.71D-01 E= -6346.65956353937 Delta-E= -0.000000000735 Rises=F Damp=F DIIS: error= 1.45D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.65956353937 IErMin= 8 ErrMin= 1.45D-07 ErrMax= 1.45D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.14D-10 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.419D-03 0.831D-02 0.751D-02 0.126D-01 0.684D-01 0.151D+00 Coeff-Com: 0.286D+00 0.467D+00 Coeff: -0.419D-03 0.831D-02 0.751D-02 0.126D-01 0.684D-01 0.151D+00 Coeff: 0.286D+00 0.467D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.33D-08 MaxDP=2.04D-06 DE=-7.35D-10 OVMax= 2.93D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.79D-09 CP: 1.00D+00 1.00D+00 5.20D-01 6.12D-01 7.59D-01 CP: 6.63D-01 6.87D-01 6.99D-01 E= -6346.65956354029 Delta-E= -0.000000000922 Rises=F Damp=F DIIS: error= 8.08D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.65956354029 IErMin= 9 ErrMin= 8.08D-08 ErrMax= 8.08D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.19D-11 BMatP= 1.14D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03 0.245D-02 0.224D-02 0.416D-02 0.272D-01 0.684D-01 Coeff-Com: 0.149D+00 0.334D+00 0.413D+00 Coeff: -0.156D-03 0.245D-02 0.224D-02 0.416D-02 0.272D-01 0.684D-01 Coeff: 0.149D+00 0.334D+00 0.413D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=4.93D-09 MaxDP=6.04D-07 DE=-9.22D-10 OVMax= 1.79D-06 SCF Done: E(RB97D) = -6346.65956354 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0026 KE= 6.329926552610D+03 PE=-3.433972407772D+04 EE= 1.201458954554D+04 Leave Link 502 at Wed Mar 8 16:16:25 2017, MaxMem= 2147483648 cpu: 3688.4 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136235 LenP2D= 283250. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 16:16:34 2017, MaxMem= 2147483648 cpu: 50.2 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 16:16:34 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 16:18:19 2017, MaxMem= 2147483648 cpu: 580.3 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 4.24163316D-02-6.03316436D-02-5.21357380D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000493275 0.000270666 0.000894231 2 33 -0.001333257 0.001203437 0.000740426 3 33 0.001455020 0.001167215 0.001794364 4 6 -0.000440455 0.000471488 0.000708046 5 6 0.000539837 0.000134061 0.000707065 6 6 0.000884239 -0.000726950 -0.000159796 7 1 0.000086965 0.000097998 0.000307162 8 6 -0.000332991 -0.000601275 -0.000530162 9 1 0.000197562 0.000227806 0.000152941 10 6 -0.000886702 0.000433045 0.000052131 11 1 0.000055436 0.000176017 -0.000009497 12 6 0.000278904 0.000212836 -0.000687535 13 6 -0.000389672 -0.000710593 -0.000338365 14 1 0.000193465 -0.001053790 0.000408506 15 6 -0.000612076 -0.000028804 -0.000734988 16 1 -0.000031003 -0.000058315 -0.000087117 17 1 -0.000188594 -0.000006372 0.000116856 18 1 -0.000022827 -0.000345188 -0.000157361 19 6 -0.000027642 0.000213444 0.000871719 20 1 -0.000035642 -0.000211157 -0.000105247 21 1 0.000123926 0.000025928 -0.000097635 22 1 -0.000065355 -0.000367410 -0.000233201 23 6 0.000179522 -0.000752374 0.000280578 24 1 0.000335722 0.000478779 -0.000460327 25 6 0.001137317 -0.000216892 -0.000342626 26 1 0.000207757 -0.000152505 -0.000440927 27 1 -0.000177861 0.000274067 0.000027469 28 1 -0.000246492 -0.000081114 0.000480580 29 6 0.000131503 0.000356941 -0.000694273 30 1 0.000006296 -0.000179200 0.000113704 31 1 -0.000200623 0.000004129 0.000124596 32 1 -0.000029887 0.000008991 0.000079069 33 6 0.000480997 0.000202709 0.000283387 34 6 -0.000838057 -0.000002284 0.000313310 35 6 -0.000262610 -0.000666970 -0.000706062 36 1 0.000103097 -0.000098812 0.000062479 37 6 -0.000754679 0.000402747 -0.000362896 38 1 0.000307238 -0.000133468 0.000002444 39 6 0.000159038 0.000746456 0.000298004 40 1 0.000062243 -0.000218138 0.000183084 41 6 0.000940848 -0.000740416 -0.000373793 42 6 -0.000476741 -0.000112943 -0.000682351 43 1 -0.000766256 0.000076000 -0.000592845 44 6 0.000707402 0.000590194 -0.000245678 45 1 -0.000452538 0.000078073 0.000966834 46 1 -0.000123937 -0.000181734 -0.000107084 47 1 -0.000187577 -0.000109875 -0.000061824 48 6 -0.000500072 0.000220362 0.000828823 49 1 -0.000385722 0.000017798 -0.000225225 50 1 0.000197668 -0.000249887 -0.000161990 51 1 -0.000187323 -0.000052560 -0.000618716 52 6 -0.001285088 0.000307599 -0.000157058 53 1 0.000236648 0.000166464 0.000731043 54 6 -0.000204279 -0.001114781 -0.000370440 55 1 -0.000127965 -0.000076466 0.000445995 56 1 0.000345488 0.000044399 0.000166752 57 1 -0.000330928 0.000334709 0.000211908 58 6 0.000697767 -0.000142467 -0.000420184 59 1 -0.000104873 0.000305758 0.000149798 60 1 0.000084433 -0.000161598 0.000197310 61 1 -0.000279006 -0.000112865 -0.000204798 62 6 0.000718450 -0.000425093 0.000731474 63 6 -0.000569695 0.000057339 -0.000150962 64 6 -0.001244312 0.000621026 -0.000372071 65 1 -0.000018699 -0.000232933 0.000079861 66 6 0.000587424 0.000105598 -0.000676760 67 1 -0.000320330 0.000132123 0.000432681 68 6 0.000779866 -0.000038651 0.000200527 69 1 -0.000068156 -0.000143348 -0.000022833 70 6 -0.000363446 -0.000525518 -0.000124384 71 6 0.000321592 0.000658591 -0.000979426 72 1 -0.000245099 0.001156746 0.000023197 73 6 0.000555824 -0.000610929 -0.000579104 74 1 0.000047686 0.000054041 -0.000199819 75 1 0.000054754 -0.000039529 0.000027699 76 1 0.000006547 0.000260422 -0.000333720 77 6 -0.000169004 0.000577502 0.000962883 78 1 0.000302665 0.000000143 -0.000309689 79 1 -0.000123599 0.000126615 -0.000112905 80 1 0.000225990 -0.000003504 -0.000536520 81 6 -0.000146786 0.000929455 -0.000175513 82 1 -0.000339637 -0.000625280 -0.000064333 83 6 -0.001070575 -0.000513705 -0.000298777 84 1 -0.000162412 -0.000255948 -0.000378754 85 1 0.000193719 0.000026818 0.000257989 86 1 0.000304101 0.000313071 0.000229029 87 6 -0.000127427 -0.001090390 -0.000422351 88 1 -0.000065899 0.000298368 -0.000024066 89 1 0.000308616 0.000110100 0.000156130 90 1 -0.000051248 -0.000130031 -0.000030602 91 6 -0.000749878 -0.000739687 -0.000766615 92 6 0.000735319 0.000839318 0.000493499 93 6 0.000708288 0.000172159 -0.000642829 94 1 0.000078853 0.000237271 -0.000117262 95 6 0.000325368 -0.000563483 0.000052742 96 1 -0.000123843 0.000267499 -0.000034810 97 6 -0.000277801 -0.000194733 0.000962840 98 1 -0.000074310 0.000388541 -0.000030127 99 6 -0.000648177 0.000388735 -0.000183952 100 6 0.000253688 -0.000970154 -0.000296868 101 1 0.000589652 -0.000148852 0.000070390 102 6 -0.001105930 -0.000045304 -0.000703171 103 1 0.000345270 0.000780010 0.000959409 104 1 0.000143496 -0.000033353 -0.000208387 105 1 0.000299063 0.000001663 0.000046006 106 6 0.000049902 0.000455861 0.000727420 107 1 0.000222023 -0.000376036 -0.000012892 108 1 0.000073444 0.000078579 -0.000328133 109 1 0.000149603 0.000006030 -0.000370133 110 6 0.000708905 -0.000602129 0.000505151 111 1 -0.000512353 -0.000697935 0.000546730 112 6 0.001252961 0.000614768 -0.000576243 113 1 0.000490231 -0.000438926 0.000532716 114 1 -0.000294741 0.000053041 -0.000002396 115 1 0.000230829 -0.000167224 0.000275714 116 6 -0.000674777 0.000272325 -0.000645690 117 1 0.000072800 -0.000143316 0.000210972 118 1 -0.000030200 0.000115366 0.000103018 119 1 0.000100525 0.000073955 -0.000206592 ------------------------------------------------------------------- Cartesian Forces: Max 0.001794364 RMS 0.000468750 Leave Link 716 at Wed Mar 8 16:18:19 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/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 0.009006582 RMS 0.001269233 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 = .12692D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 9 8 10 12 11 14 13 DE= 1.38D-05 DEPred=-1.35D-03 R=-1.02D-02 Trust test=-1.02D-02 RLast= 1.55D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 1 0 -1 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.49686. Iteration 1 RMS(Cart)= 0.03450678 RMS(Int)= 0.00009311 Iteration 2 RMS(Cart)= 0.00027755 RMS(Int)= 0.00000247 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000247 ITry= 1 IFail=0 DXMaxC= 1.67D-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 5.11989 0.00218 -0.00336 0.00000 -0.00336 5.11653 R2 5.12391 0.00224 -0.00331 0.00000 -0.00331 5.12060 R3 3.79090 0.00181 0.00216 0.00000 0.00216 3.79305 R4 3.86104 0.00128 0.00112 0.00000 0.00112 3.86216 R5 3.79614 0.00172 0.00270 0.00000 0.00270 3.79884 R6 3.86541 0.00147 0.00100 0.00000 0.00100 3.86641 R7 2.67746 0.00302 0.00126 0.00000 0.00126 2.67872 R8 2.69197 -0.00136 0.00119 0.00000 0.00119 2.69316 R9 2.65308 0.00054 -0.00017 0.00000 -0.00017 2.65291 R10 2.88980 -0.00083 0.00030 0.00000 0.00030 2.89010 R11 2.05778 -0.00013 0.00087 0.00000 0.00087 2.05865 R12 2.62666 0.00015 -0.00060 0.00000 -0.00060 2.62606 R13 2.05898 -0.00030 0.00096 0.00000 0.00096 2.05993 R14 2.63274 0.00002 -0.00078 0.00000 -0.00078 2.63196 R15 2.05525 -0.00007 0.00074 0.00000 0.00074 2.05599 R16 2.64691 -0.00026 0.00070 0.00000 0.00070 2.64761 R17 2.89383 -0.00118 0.00152 0.00000 0.00152 2.89536 R18 2.06837 -0.00076 -0.00090 0.00000 -0.00090 2.06747 R19 2.91493 -0.00058 0.00109 0.00000 0.00109 2.91602 R20 2.91495 -0.00038 0.00130 0.00000 0.00130 2.91625 R21 2.07286 -0.00009 -0.00026 0.00000 -0.00026 2.07260 R22 2.07241 -0.00021 -0.00045 0.00000 -0.00045 2.07196 R23 2.07373 0.00035 -0.00044 0.00000 -0.00044 2.07328 R24 2.07561 0.00023 -0.00043 0.00000 -0.00043 2.07517 R25 2.07587 0.00014 -0.00050 0.00000 -0.00050 2.07537 R26 2.07372 -0.00011 -0.00052 0.00000 -0.00052 2.07319 R27 2.06764 0.00071 -0.00070 0.00000 -0.00070 2.06694 R28 2.91131 -0.00087 0.00156 0.00000 0.00156 2.91287 R29 2.92110 -0.00037 0.00103 0.00000 0.00103 2.92213 R30 2.07279 0.00040 -0.00018 0.00000 -0.00018 2.07261 R31 2.07368 0.00031 -0.00049 0.00000 -0.00049 2.07319 R32 2.07380 0.00041 -0.00066 0.00000 -0.00066 2.07314 R33 2.07586 0.00019 -0.00045 0.00000 -0.00045 2.07541 R34 2.07689 0.00013 -0.00043 0.00000 -0.00043 2.07646 R35 2.07281 -0.00001 -0.00029 0.00000 -0.00029 2.07253 R36 2.70228 0.00242 0.00117 0.00000 0.00117 2.70344 R37 2.70460 -0.00079 0.00090 0.00000 0.00090 2.70550 R38 2.65637 0.00040 0.00025 0.00000 0.00025 2.65662 R39 2.88777 0.00002 -0.00014 0.00000 -0.00014 2.88763 R40 2.05709 -0.00007 0.00089 0.00000 0.00089 2.05798 R41 2.62190 0.00053 -0.00064 0.00000 -0.00064 2.62126 R42 2.05874 -0.00024 0.00091 0.00000 0.00091 2.05964 R43 2.63484 0.00047 -0.00060 0.00000 -0.00060 2.63424 R44 2.05492 -0.00017 0.00075 0.00000 0.00075 2.05567 R45 2.64155 0.00008 0.00029 0.00000 0.00029 2.64184 R46 2.88944 0.00010 0.00171 0.00000 0.00171 2.89115 R47 2.06449 -0.00085 -0.00073 0.00000 -0.00073 2.06376 R48 2.91452 -0.00010 0.00146 0.00000 0.00146 2.91599 R49 2.91892 -0.00016 0.00124 0.00000 0.00124 2.92016 R50 2.06366 0.00107 -0.00010 0.00000 -0.00010 2.06356 R51 2.07410 0.00020 -0.00046 0.00000 -0.00046 2.07364 R52 2.07652 0.00010 -0.00046 0.00000 -0.00046 2.07605 R53 2.07343 0.00038 -0.00046 0.00000 -0.00046 2.07297 R54 2.07464 0.00030 -0.00053 0.00000 -0.00053 2.07411 R55 2.07400 -0.00017 -0.00041 0.00000 -0.00041 2.07359 R56 2.06697 0.00028 -0.00062 0.00000 -0.00062 2.06635 R57 2.90881 -0.00091 0.00200 0.00000 0.00200 2.91082 R58 2.91716 -0.00048 0.00104 0.00000 0.00104 2.91820 R59 2.07042 -0.00040 -0.00028 0.00000 -0.00028 2.07015 R60 2.07331 0.00030 -0.00047 0.00000 -0.00047 2.07284 R61 2.07376 0.00041 -0.00070 0.00000 -0.00070 2.07306 R62 2.07610 0.00021 -0.00047 0.00000 -0.00047 2.07563 R63 2.07636 0.00014 -0.00042 0.00000 -0.00042 2.07594 R64 2.07160 0.00017 -0.00031 0.00000 -0.00031 2.07128 R65 2.67706 0.00380 0.00158 0.00000 0.00158 2.67863 R66 2.69364 -0.00148 0.00128 0.00000 0.00128 2.69491 R67 2.65416 0.00032 0.00007 0.00000 0.00007 2.65423 R68 2.88945 -0.00068 -0.00012 0.00000 -0.00012 2.88933 R69 2.05781 -0.00015 0.00092 0.00000 0.00092 2.05874 R70 2.62533 0.00032 -0.00064 0.00000 -0.00064 2.62469 R71 2.05906 -0.00033 0.00100 0.00000 0.00100 2.06006 R72 2.63453 -0.00006 -0.00064 0.00000 -0.00064 2.63389 R73 2.05466 -0.00011 0.00068 0.00000 0.00068 2.05534 R74 2.64575 -0.00002 0.00075 0.00000 0.00075 2.64650 R75 2.89412 -0.00083 0.00237 0.00000 0.00237 2.89649 R76 2.06818 -0.00051 -0.00106 0.00000 -0.00106 2.06712 R77 2.91575 -0.00057 0.00136 0.00000 0.00136 2.91711 R78 2.91680 -0.00036 0.00167 0.00000 0.00167 2.91847 R79 2.07206 -0.00014 -0.00030 0.00000 -0.00030 2.07176 R80 2.07303 -0.00005 -0.00049 0.00000 -0.00049 2.07254 R81 2.07384 0.00040 -0.00046 0.00000 -0.00046 2.07338 R82 2.07546 0.00034 -0.00051 0.00000 -0.00051 2.07496 R83 2.07591 0.00011 -0.00049 0.00000 -0.00049 2.07542 R84 2.07310 0.00011 -0.00042 0.00000 -0.00042 2.07268 R85 2.07168 0.00068 -0.00072 0.00000 -0.00072 2.07095 R86 2.91198 -0.00075 0.00239 0.00000 0.00239 2.91437 R87 2.92609 -0.00069 0.00124 0.00000 0.00124 2.92734 R88 2.07259 0.00035 -0.00048 0.00000 -0.00048 2.07211 R89 2.07334 0.00026 -0.00041 0.00000 -0.00041 2.07293 R90 2.07436 0.00041 -0.00071 0.00000 -0.00071 2.07365 R91 2.07570 0.00027 -0.00051 0.00000 -0.00051 2.07519 R92 2.07672 0.00019 -0.00041 0.00000 -0.00041 2.07630 R93 2.07183 0.00005 -0.00032 0.00000 -0.00032 2.07151 R94 2.71152 0.00098 0.00195 0.00000 0.00194 2.71346 R95 2.70583 0.00130 0.00208 0.00000 0.00208 2.70792 R96 2.65673 -0.00003 0.00060 0.00000 0.00059 2.65732 R97 2.88533 0.00012 0.00212 0.00000 0.00212 2.88745 R98 2.05573 0.00005 0.00078 0.00000 0.00078 2.05651 R99 2.62072 0.00023 -0.00077 0.00000 -0.00077 2.61995 R100 2.05872 -0.00030 0.00094 0.00000 0.00094 2.05965 R101 2.63378 0.00037 -0.00053 0.00000 -0.00053 2.63325 R102 2.05476 -0.00025 0.00098 0.00000 0.00098 2.05574 R103 2.64159 -0.00003 -0.00014 0.00000 -0.00013 2.64146 R104 2.88944 -0.00023 0.00069 0.00000 0.00069 2.89013 R105 2.06286 -0.00046 -0.00074 0.00000 -0.00074 2.06212 R106 2.91594 -0.00009 0.00102 0.00000 0.00102 2.91695 R107 2.91600 -0.00021 0.00192 0.00000 0.00192 2.91793 R108 2.06250 0.00127 -0.00020 0.00000 -0.00020 2.06230 R109 2.07392 0.00016 -0.00036 0.00000 -0.00036 2.07356 R110 2.07624 0.00017 -0.00058 0.00000 -0.00058 2.07566 R111 2.07382 0.00043 -0.00056 0.00000 -0.00056 2.07325 R112 2.07435 0.00031 -0.00051 0.00000 -0.00051 2.07385 R113 2.07421 -0.00016 -0.00055 0.00000 -0.00055 2.07366 R114 2.06800 -0.00033 -0.00053 0.00000 -0.00053 2.06748 R115 2.91307 -0.00089 0.00236 0.00000 0.00236 2.91543 R116 2.91835 -0.00060 0.00089 0.00000 0.00089 2.91925 R117 2.07046 -0.00050 -0.00048 0.00000 -0.00048 2.06998 R118 2.07348 0.00017 -0.00047 0.00000 -0.00047 2.07302 R119 2.07456 0.00035 -0.00050 0.00000 -0.00050 2.07407 R120 2.07592 0.00019 -0.00048 0.00000 -0.00048 2.07545 R121 2.07626 0.00013 -0.00043 0.00000 -0.00043 2.07583 R122 2.07305 0.00019 -0.00016 0.00000 -0.00016 2.07289 A1 1.49388 0.00699 0.00819 0.00000 0.00819 1.50207 A2 1.93434 0.00266 0.00191 0.00000 0.00192 1.93626 A3 1.27165 0.00455 0.00527 0.00000 0.00528 1.27693 A4 1.81662 -0.00159 0.00383 0.00000 0.00384 1.82046 A5 1.90873 -0.00049 0.00419 0.00000 0.00418 1.91291 A6 1.23684 0.00760 0.00516 0.00000 0.00515 1.24199 A7 1.84284 -0.00730 -0.00232 0.00000 -0.00231 1.84053 A8 2.12221 0.00790 0.00312 0.00000 0.00312 2.12533 A9 2.06343 -0.00635 -0.00211 0.00000 -0.00210 2.06133 A10 2.09040 -0.00148 -0.00086 0.00000 -0.00086 2.08955 A11 2.07576 -0.00038 0.00013 0.00000 0.00013 2.07588 A12 2.16084 0.00507 0.00260 0.00000 0.00261 2.16345 A13 2.04658 -0.00469 -0.00274 0.00000 -0.00274 2.04384 A14 2.07844 -0.00041 0.00012 0.00000 0.00012 2.07856 A15 2.11871 0.00063 0.00043 0.00000 0.00043 2.11914 A16 2.08600 -0.00023 -0.00054 0.00000 -0.00054 2.08546 A17 2.10019 0.00014 -0.00010 0.00000 -0.00010 2.10009 A18 2.08443 -0.00031 -0.00004 0.00000 -0.00004 2.08439 A19 2.09848 0.00016 0.00016 0.00000 0.00016 2.09864 A20 2.07776 0.00039 -0.00126 0.00000 -0.00126 2.07650 A21 2.11835 -0.00044 0.00046 0.00000 0.00047 2.11881 A22 2.08706 0.00005 0.00080 0.00000 0.00080 2.08785 A23 2.07496 0.00199 -0.00021 0.00000 -0.00021 2.07474 A24 2.13260 -0.00223 0.00005 0.00000 0.00005 2.13265 A25 2.07347 0.00029 0.00028 0.00000 0.00028 2.07375 A26 1.89641 0.00018 -0.00024 0.00000 -0.00024 1.89617 A27 1.95637 -0.00051 -0.00118 0.00000 -0.00118 1.95518 A28 1.94292 0.00052 0.00007 0.00000 0.00007 1.94299 A29 1.85143 0.00025 0.00097 0.00000 0.00097 1.85240 A30 1.87992 0.00020 0.00042 0.00000 0.00042 1.88034 A31 1.93252 -0.00060 0.00006 0.00000 0.00006 1.93258 A32 1.93352 0.00001 -0.00088 0.00000 -0.00087 1.93264 A33 1.91075 0.00006 -0.00037 0.00000 -0.00037 1.91038 A34 1.94340 0.00000 -0.00204 0.00000 -0.00204 1.94136 A35 1.89552 -0.00003 0.00119 0.00000 0.00119 1.89671 A36 1.88803 0.00001 0.00092 0.00000 0.00092 1.88896 A37 1.89147 -0.00005 0.00130 0.00000 0.00130 1.89277 A38 1.92679 -0.00005 -0.00072 0.00000 -0.00072 1.92607 A39 1.92382 0.00002 -0.00116 0.00000 -0.00116 1.92266 A40 1.93797 0.00049 -0.00084 0.00000 -0.00084 1.93713 A41 1.89655 -0.00005 0.00075 0.00000 0.00075 1.89730 A42 1.88636 -0.00027 0.00139 0.00000 0.00139 1.88775 A43 1.89120 -0.00015 0.00069 0.00000 0.00069 1.89189 A44 1.89136 -0.00007 -0.00110 0.00000 -0.00110 1.89025 A45 2.01074 -0.00082 0.00041 0.00000 0.00041 2.01115 A46 1.90081 0.00067 -0.00036 0.00000 -0.00036 1.90044 A47 1.85550 0.00011 0.00055 0.00000 0.00055 1.85605 A48 1.88077 -0.00015 0.00045 0.00000 0.00045 1.88122 A49 1.92006 0.00026 0.00007 0.00000 0.00007 1.92013 A50 1.94913 -0.00044 -0.00229 0.00000 -0.00229 1.94685 A51 1.90290 0.00016 0.00034 0.00000 0.00034 1.90324 A52 1.95249 0.00007 -0.00120 0.00000 -0.00120 1.95130 A53 1.89084 0.00013 0.00129 0.00000 0.00129 1.89213 A54 1.88974 0.00023 0.00037 0.00000 0.00038 1.89012 A55 1.87638 -0.00014 0.00170 0.00000 0.00170 1.87808 A56 1.91872 0.00000 -0.00044 0.00000 -0.00044 1.91829 A57 1.92811 0.00004 -0.00102 0.00000 -0.00102 1.92709 A58 1.93367 0.00012 -0.00061 0.00000 -0.00061 1.93305 A59 1.89412 -0.00007 0.00098 0.00000 0.00098 1.89510 A60 1.89442 -0.00009 0.00079 0.00000 0.00079 1.89521 A61 1.89392 -0.00002 0.00037 0.00000 0.00037 1.89429 A62 2.18476 0.00612 0.00293 0.00000 0.00293 2.18769 A63 2.01877 -0.00537 -0.00255 0.00000 -0.00254 2.01623 A64 2.07864 -0.00069 -0.00018 0.00000 -0.00018 2.07846 A65 2.07530 -0.00034 -0.00045 0.00000 -0.00045 2.07484 A66 2.17150 0.00323 0.00268 0.00000 0.00268 2.17418 A67 2.03625 -0.00290 -0.00231 0.00000 -0.00230 2.03394 A68 2.07320 -0.00033 0.00032 0.00000 0.00032 2.07352 A69 2.12346 0.00038 0.00060 0.00000 0.00060 2.12406 A70 2.08652 -0.00005 -0.00092 0.00000 -0.00092 2.08560 A71 2.10047 0.00004 -0.00001 0.00000 -0.00001 2.10045 A72 2.08507 -0.00016 -0.00008 0.00000 -0.00007 2.08500 A73 2.09762 0.00012 0.00010 0.00000 0.00010 2.09772 A74 2.07921 0.00038 -0.00142 0.00000 -0.00142 2.07780 A75 2.12013 -0.00030 0.00050 0.00000 0.00050 2.12063 A76 2.08384 -0.00008 0.00092 0.00000 0.00092 2.08476 A77 2.08165 0.00117 -0.00032 0.00000 -0.00032 2.08132 A78 2.13708 -0.00179 -0.00100 0.00000 -0.00100 2.13608 A79 2.06300 0.00060 0.00131 0.00000 0.00132 2.06431 A80 1.89477 0.00017 -0.00125 0.00000 -0.00125 1.89352 A81 1.93695 -0.00087 -0.00011 0.00000 -0.00010 1.93685 A82 1.96655 0.00078 0.00126 0.00000 0.00126 1.96781 A83 1.87578 -0.00008 -0.00037 0.00000 -0.00037 1.87541 A84 1.87386 0.00022 -0.00026 0.00000 -0.00026 1.87360 A85 1.91254 -0.00021 0.00062 0.00000 0.00062 1.91316 A86 1.93899 -0.00005 -0.00065 0.00000 -0.00065 1.93834 A87 1.92002 0.00014 -0.00064 0.00000 -0.00064 1.91937 A88 1.92196 0.00024 -0.00113 0.00000 -0.00113 1.92083 A89 1.88884 -0.00003 0.00108 0.00000 0.00108 1.88993 A90 1.89792 -0.00011 0.00025 0.00000 0.00025 1.89817 A91 1.89520 -0.00020 0.00117 0.00000 0.00117 1.89637 A92 1.94671 -0.00033 -0.00085 0.00000 -0.00085 1.94586 A93 1.90918 0.00007 -0.00048 0.00000 -0.00048 1.90871 A94 1.94148 0.00092 -0.00154 0.00000 -0.00154 1.93994 A95 1.88301 -0.00004 0.00143 0.00000 0.00143 1.88443 A96 1.88803 -0.00027 0.00062 0.00000 0.00062 1.88865 A97 1.89375 -0.00039 0.00096 0.00000 0.00096 1.89471 A98 1.88466 0.00005 -0.00076 0.00000 -0.00076 1.88390 A99 1.99166 0.00063 0.00112 0.00000 0.00112 1.99278 A100 1.90915 -0.00032 -0.00050 0.00000 -0.00050 1.90864 A101 1.85524 -0.00020 0.00096 0.00000 0.00096 1.85620 A102 1.87682 -0.00007 0.00042 0.00000 0.00042 1.87723 A103 1.94134 -0.00011 -0.00121 0.00000 -0.00121 1.94013 A104 1.93831 -0.00002 -0.00145 0.00000 -0.00145 1.93686 A105 1.90454 0.00006 0.00003 0.00000 0.00003 1.90456 A106 1.95901 0.00001 -0.00130 0.00000 -0.00130 1.95772 A107 1.89063 -0.00017 0.00137 0.00000 0.00137 1.89199 A108 1.88927 0.00017 0.00041 0.00000 0.00041 1.88969 A109 1.88002 -0.00006 0.00111 0.00000 0.00111 1.88112 A110 1.92529 0.00016 -0.00066 0.00000 -0.00066 1.92464 A111 1.92697 0.00003 -0.00094 0.00000 -0.00094 1.92604 A112 1.92942 -0.00004 -0.00084 0.00000 -0.00083 1.92858 A113 1.89389 -0.00009 0.00090 0.00000 0.00090 1.89479 A114 1.89399 -0.00008 0.00091 0.00000 0.00092 1.89490 A115 1.89337 0.00002 0.00069 0.00000 0.00069 1.89406 A116 2.11013 0.00901 0.00492 0.00000 0.00492 2.11506 A117 2.07781 -0.00763 -0.00429 0.00000 -0.00429 2.07352 A118 2.09025 -0.00132 -0.00038 0.00000 -0.00038 2.08987 A119 2.07593 -0.00063 -0.00059 0.00000 -0.00059 2.07534 A120 2.16127 0.00585 0.00427 0.00000 0.00427 2.16554 A121 2.04596 -0.00522 -0.00368 0.00000 -0.00368 2.04228 A122 2.07796 -0.00053 -0.00009 0.00000 -0.00009 2.07787 A123 2.11812 0.00074 0.00087 0.00000 0.00087 2.11899 A124 2.08707 -0.00022 -0.00078 0.00000 -0.00078 2.08629 A125 2.10059 0.00009 -0.00011 0.00000 -0.00011 2.10048 A126 2.08468 -0.00021 0.00005 0.00000 0.00005 2.08473 A127 2.09783 0.00012 0.00009 0.00000 0.00009 2.09791 A128 2.07708 0.00028 -0.00131 0.00000 -0.00131 2.07576 A129 2.11867 -0.00043 0.00019 0.00000 0.00019 2.11886 A130 2.08744 0.00014 0.00112 0.00000 0.00112 2.08855 A131 2.07379 0.00187 -0.00018 0.00000 -0.00018 2.07361 A132 2.12723 -0.00269 -0.00186 0.00000 -0.00185 2.12538 A133 2.08023 0.00085 0.00210 0.00000 0.00210 2.08232 A134 1.90014 0.00011 -0.00006 0.00000 -0.00006 1.90007 A135 1.95683 0.00011 -0.00134 0.00000 -0.00134 1.95549 A136 1.94450 0.00011 -0.00088 0.00000 -0.00088 1.94362 A137 1.85432 0.00008 0.00195 0.00000 0.00195 1.85627 A138 1.87791 0.00054 0.00102 0.00000 0.00102 1.87894 A139 1.92603 -0.00091 -0.00045 0.00000 -0.00045 1.92558 A140 1.93786 0.00014 -0.00056 0.00000 -0.00056 1.93730 A141 1.91152 -0.00012 -0.00037 0.00000 -0.00037 1.91115 A142 1.93899 0.00013 -0.00218 0.00000 -0.00218 1.93681 A143 1.89479 0.00001 0.00093 0.00000 0.00093 1.89573 A144 1.88787 -0.00011 0.00074 0.00000 0.00074 1.88861 A145 1.89163 -0.00005 0.00156 0.00000 0.00156 1.89319 A146 1.92505 0.00002 -0.00121 0.00000 -0.00121 1.92384 A147 1.92193 -0.00006 -0.00070 0.00000 -0.00070 1.92124 A148 1.93987 0.00063 -0.00095 0.00000 -0.00095 1.93893 A149 1.89596 -0.00005 0.00072 0.00000 0.00072 1.89668 A150 1.88718 -0.00047 0.00133 0.00000 0.00133 1.88850 A151 1.89277 -0.00009 0.00090 0.00000 0.00090 1.89367 A152 1.89063 -0.00003 -0.00131 0.00000 -0.00131 1.88932 A153 2.01122 -0.00050 0.00210 0.00000 0.00211 2.01333 A154 1.90447 0.00037 -0.00067 0.00000 -0.00067 1.90380 A155 1.86305 -0.00005 0.00112 0.00000 0.00112 1.86417 A156 1.88754 -0.00029 0.00009 0.00000 0.00009 1.88763 A157 1.90315 0.00049 -0.00139 0.00000 -0.00139 1.90176 A158 1.95743 -0.00053 -0.00143 0.00000 -0.00143 1.95601 A159 1.90383 0.00019 0.00038 0.00000 0.00038 1.90421 A160 1.94279 0.00032 -0.00174 0.00000 -0.00174 1.94105 A161 1.89182 0.00015 0.00073 0.00000 0.00073 1.89255 A162 1.88689 0.00015 0.00053 0.00000 0.00053 1.88742 A163 1.87880 -0.00027 0.00171 0.00000 0.00171 1.88051 A164 1.91258 0.00011 -0.00027 0.00000 -0.00027 1.91231 A165 1.92679 0.00002 -0.00112 0.00000 -0.00112 1.92567 A166 1.94332 -0.00015 -0.00100 0.00000 -0.00100 1.94232 A167 1.89399 -0.00009 0.00129 0.00000 0.00129 1.89528 A168 1.89413 0.00000 0.00077 0.00000 0.00077 1.89490 A169 1.89202 0.00011 0.00041 0.00000 0.00041 1.89244 A170 2.18843 -0.00088 0.00106 0.00000 0.00108 2.18951 A171 2.01574 0.00215 0.00070 0.00000 0.00073 2.01646 A172 2.07132 -0.00090 -0.00058 0.00000 -0.00057 2.07075 A173 2.08023 0.00065 -0.00021 0.00000 -0.00020 2.08003 A174 2.16250 0.00082 0.00069 0.00000 0.00071 2.16321 A175 2.03880 -0.00152 -0.00113 0.00000 -0.00111 2.03769 A176 2.07354 -0.00020 0.00080 0.00000 0.00080 2.07434 A177 2.12275 -0.00009 0.00037 0.00000 0.00037 2.12312 A178 2.08688 0.00029 -0.00118 0.00000 -0.00118 2.08571 A179 2.10148 0.00002 -0.00006 0.00000 -0.00006 2.10142 A180 2.08358 -0.00011 0.00018 0.00000 0.00019 2.08377 A181 2.09809 0.00009 -0.00011 0.00000 -0.00011 2.09798 A182 2.07906 0.00014 -0.00107 0.00000 -0.00108 2.07799 A183 2.12352 0.00034 0.00080 0.00000 0.00080 2.12432 A184 2.08055 -0.00048 0.00030 0.00000 0.00029 2.08084 A185 2.08422 0.00013 -0.00034 0.00000 -0.00034 2.08388 A186 2.14278 0.00224 0.00189 0.00000 0.00189 2.14467 A187 2.05463 -0.00241 -0.00174 0.00000 -0.00174 2.05288 A188 1.89431 0.00002 -0.00101 0.00000 -0.00100 1.89331 A189 1.91472 0.00012 -0.00128 0.00000 -0.00127 1.91344 A190 1.98175 0.00016 0.00241 0.00000 0.00241 1.98416 A191 1.88004 -0.00046 -0.00134 0.00000 -0.00134 1.87870 A192 1.87318 0.00031 0.00162 0.00000 0.00162 1.87480 A193 1.91665 -0.00018 -0.00056 0.00000 -0.00056 1.91609 A194 1.93608 0.00006 -0.00168 0.00000 -0.00168 1.93440 A195 1.92356 0.00003 -0.00087 0.00000 -0.00086 1.92270 A196 1.91870 0.00032 -0.00058 0.00000 -0.00058 1.91812 A197 1.89113 -0.00009 0.00108 0.00000 0.00108 1.89222 A198 1.89447 -0.00014 0.00114 0.00000 0.00114 1.89560 A199 1.89912 -0.00020 0.00100 0.00000 0.00100 1.90012 A200 1.94949 -0.00015 -0.00117 0.00000 -0.00117 1.94832 A201 1.90771 0.00010 -0.00027 0.00000 -0.00027 1.90744 A202 1.94034 0.00051 -0.00066 0.00000 -0.00066 1.93968 A203 1.88000 -0.00005 0.00129 0.00000 0.00129 1.88129 A204 1.89084 -0.00018 0.00026 0.00000 0.00026 1.89109 A205 1.89369 -0.00025 0.00066 0.00000 0.00066 1.89435 A206 1.89004 0.00012 -0.00040 0.00000 -0.00040 1.88964 A207 1.98728 -0.00007 0.00022 0.00000 0.00023 1.98750 A208 1.90654 0.00024 -0.00065 0.00000 -0.00065 1.90589 A209 1.86727 0.00040 0.00235 0.00000 0.00235 1.86962 A210 1.87174 -0.00020 0.00045 0.00000 0.00045 1.87219 A211 1.93656 -0.00048 -0.00185 0.00000 -0.00185 1.93471 A212 1.94240 0.00070 -0.00019 0.00000 -0.00019 1.94221 A213 1.90854 0.00004 -0.00014 0.00000 -0.00014 1.90839 A214 1.95191 -0.00023 -0.00175 0.00000 -0.00175 1.95015 A215 1.88973 -0.00022 0.00082 0.00000 0.00082 1.89056 A216 1.88967 -0.00032 -0.00003 0.00000 -0.00003 1.88964 A217 1.87952 0.00001 0.00142 0.00000 0.00142 1.88094 A218 1.92517 0.00013 -0.00061 0.00000 -0.00060 1.92456 A219 1.92663 0.00006 -0.00092 0.00000 -0.00092 1.92571 A220 1.93102 -0.00019 -0.00034 0.00000 -0.00034 1.93068 A221 1.89409 -0.00009 0.00084 0.00000 0.00084 1.89493 A222 1.89232 0.00004 0.00048 0.00000 0.00048 1.89280 A223 1.89366 0.00005 0.00060 0.00000 0.00060 1.89426 D1 -2.76747 -0.00403 0.00306 0.00000 0.00305 -2.76442 D2 1.78915 -0.00315 -0.00247 0.00000 -0.00247 1.78668 D3 -2.74466 -0.00095 0.00148 0.00000 0.00148 -2.74319 D4 1.78721 0.00470 0.00366 0.00000 0.00367 1.79088 D5 0.80171 -0.00036 0.00460 0.00000 0.00460 0.80631 D6 -2.46834 0.00017 0.00592 0.00000 0.00592 -2.46241 D7 2.14080 0.00449 0.01193 0.00000 0.01193 2.15273 D8 -1.12924 0.00501 0.01326 0.00000 0.01325 -1.11599 D9 1.26422 0.00480 0.01076 0.00000 0.01075 1.27498 D10 -1.82836 0.00322 0.00538 0.00000 0.00538 -1.82298 D11 -0.61785 0.00084 0.00875 0.00000 0.00875 -0.60909 D12 2.57275 -0.00073 0.00337 0.00000 0.00338 2.57613 D13 0.83568 -0.00160 -0.00549 0.00000 -0.00550 0.83018 D14 -2.41340 -0.00106 -0.00270 0.00000 -0.00270 -2.41611 D15 2.14068 0.00438 0.00019 0.00000 0.00019 2.14087 D16 -1.10840 0.00493 0.00298 0.00000 0.00298 -1.10542 D17 1.20647 0.00321 -0.00642 0.00000 -0.00642 1.20004 D18 -1.79971 -0.00005 -0.01769 0.00000 -0.01768 -1.81739 D19 -0.63517 0.00021 -0.01254 0.00000 -0.01255 -0.64772 D20 2.64184 -0.00306 -0.02380 0.00000 -0.02380 2.61804 D21 3.10634 0.00000 0.00269 0.00000 0.00269 3.10902 D22 -0.03208 0.00026 0.00504 0.00000 0.00504 -0.02704 D23 0.09514 -0.00020 0.00142 0.00000 0.00142 0.09657 D24 -3.04327 0.00006 0.00378 0.00000 0.00378 -3.03950 D25 -3.08336 -0.00100 -0.00359 0.00000 -0.00359 -3.08695 D26 -0.01329 -0.00030 -0.00165 0.00000 -0.00165 -0.01494 D27 -0.06781 0.00024 -0.00199 0.00000 -0.00199 -0.06979 D28 3.00226 0.00094 -0.00005 0.00000 -0.00005 3.00221 D29 3.09647 0.00023 -0.00171 0.00000 -0.00171 3.09477 D30 -0.05456 -0.00002 -0.00078 0.00000 -0.00078 -0.05534 D31 -0.04809 0.00000 -0.00389 0.00000 -0.00389 -0.05198 D32 3.08406 -0.00025 -0.00296 0.00000 -0.00296 3.08110 D33 0.16444 0.00049 -0.00541 0.00000 -0.00541 0.15903 D34 2.20483 0.00062 -0.00506 0.00000 -0.00506 2.19977 D35 -1.90299 -0.00017 -0.00581 0.00000 -0.00581 -1.90881 D36 -2.97402 0.00075 -0.00310 0.00000 -0.00310 -2.97713 D37 -0.93363 0.00087 -0.00275 0.00000 -0.00275 -0.93638 D38 1.24173 0.00009 -0.00351 0.00000 -0.00351 1.23822 D39 -3.14139 0.00013 -0.00121 0.00000 -0.00121 3.14059 D40 -0.01422 0.00007 0.00063 0.00000 0.00063 -0.01359 D41 -0.00928 -0.00012 -0.00027 0.00000 -0.00027 -0.00955 D42 3.11789 -0.00018 0.00157 0.00000 0.00157 3.11946 D43 -3.10599 -0.00019 -0.00062 0.00000 -0.00062 -3.10661 D44 0.04282 0.00005 -0.00122 0.00000 -0.00122 0.04160 D45 0.02120 -0.00025 0.00121 0.00000 0.00121 0.02241 D46 -3.11318 -0.00001 0.00061 0.00000 0.00061 -3.11256 D47 -0.00161 -0.00015 0.00193 0.00000 0.00193 0.00032 D48 -3.07413 -0.00072 0.00006 0.00000 0.00006 -3.07407 D49 -3.13594 0.00009 0.00133 0.00000 0.00133 -3.13461 D50 0.07472 -0.00048 -0.00053 0.00000 -0.00053 0.07419 D51 0.54492 -0.00022 -0.00908 0.00000 -0.00908 0.53584 D52 2.62023 -0.00066 -0.00892 0.00000 -0.00892 2.61132 D53 -1.49652 -0.00038 -0.00881 0.00000 -0.00881 -1.50533 D54 -2.66813 0.00054 -0.00717 0.00000 -0.00717 -2.67530 D55 -0.59282 0.00010 -0.00700 0.00000 -0.00700 -0.59982 D56 1.57361 0.00039 -0.00690 0.00000 -0.00690 1.56671 D57 -0.99689 -0.00004 -0.00136 0.00000 -0.00136 -0.99824 D58 -3.08689 -0.00004 -0.00205 0.00000 -0.00205 -3.08894 D59 1.10511 -0.00002 -0.00214 0.00000 -0.00214 1.10297 D60 1.07033 0.00006 -0.00170 0.00000 -0.00170 1.06863 D61 -1.01967 0.00005 -0.00239 0.00000 -0.00239 -1.02206 D62 -3.11085 0.00008 -0.00249 0.00000 -0.00249 -3.11334 D63 3.10519 0.00012 -0.00062 0.00000 -0.00062 3.10457 D64 1.01518 0.00012 -0.00131 0.00000 -0.00131 1.01387 D65 -1.07600 0.00014 -0.00140 0.00000 -0.00140 -1.07741 D66 -1.07932 0.00037 0.00205 0.00000 0.00205 -1.07728 D67 3.10845 0.00046 0.00232 0.00000 0.00232 3.11077 D68 1.01251 0.00032 0.00277 0.00000 0.00277 1.01527 D69 3.12655 -0.00027 0.00204 0.00000 0.00204 3.12859 D70 1.03114 -0.00018 0.00232 0.00000 0.00232 1.03346 D71 -1.06480 -0.00032 0.00276 0.00000 0.00276 -1.06204 D72 1.10938 -0.00036 0.00060 0.00000 0.00060 1.10999 D73 -0.98603 -0.00027 0.00088 0.00000 0.00088 -0.98515 D74 -3.08197 -0.00041 0.00132 0.00000 0.00132 -3.08065 D75 -0.96276 0.00044 -0.00007 0.00000 -0.00007 -0.96283 D76 -3.05163 0.00045 -0.00047 0.00000 -0.00047 -3.05210 D77 1.15857 0.00047 -0.00206 0.00000 -0.00207 1.15650 D78 1.13236 -0.00008 -0.00082 0.00000 -0.00082 1.13154 D79 -0.95651 -0.00007 -0.00122 0.00000 -0.00122 -0.95773 D80 -3.02950 -0.00004 -0.00282 0.00000 -0.00282 -3.03231 D81 -3.11904 -0.00006 0.00005 0.00000 0.00005 -3.11899 D82 1.07527 -0.00005 -0.00035 0.00000 -0.00035 1.07492 D83 -0.99772 -0.00002 -0.00194 0.00000 -0.00195 -0.99966 D84 -1.12012 0.00024 -0.00195 0.00000 -0.00195 -1.12207 D85 3.07310 0.00030 -0.00224 0.00000 -0.00224 3.07086 D86 0.97374 0.00021 -0.00164 0.00000 -0.00164 0.97210 D87 3.11489 0.00005 -0.00069 0.00000 -0.00069 3.11420 D88 1.02493 0.00010 -0.00099 0.00000 -0.00099 1.02394 D89 -1.07444 0.00002 -0.00039 0.00000 -0.00039 -1.07482 D90 1.09901 -0.00014 -0.00163 0.00000 -0.00163 1.09738 D91 -0.99095 -0.00008 -0.00193 0.00000 -0.00193 -0.99288 D92 -3.09031 -0.00017 -0.00133 0.00000 -0.00133 -3.09164 D93 3.12432 -0.00054 -0.00461 0.00000 -0.00460 3.11972 D94 0.00162 0.00045 -0.00011 0.00000 -0.00011 0.00151 D95 -0.06783 0.00098 0.00090 0.00000 0.00090 -0.06694 D96 3.09266 0.00197 0.00539 0.00000 0.00538 3.09804 D97 -3.12181 0.00055 0.00384 0.00000 0.00384 -3.11797 D98 -0.03939 0.00004 0.00372 0.00000 0.00373 -0.03566 D99 0.06563 -0.00114 -0.00127 0.00000 -0.00127 0.06435 D100 -3.13514 -0.00165 -0.00139 0.00000 -0.00139 -3.13653 D101 -3.11468 -0.00002 0.00144 0.00000 0.00144 -3.11324 D102 0.02678 -0.00014 0.00018 0.00000 0.00018 0.02696 D103 0.00947 -0.00087 -0.00263 0.00000 -0.00263 0.00684 D104 -3.13225 -0.00098 -0.00389 0.00000 -0.00390 -3.13615 D105 -0.14121 -0.00078 -0.00626 0.00000 -0.00626 -0.14746 D106 1.91663 -0.00128 -0.00753 0.00000 -0.00753 1.90910 D107 -2.21436 -0.00165 -0.00588 0.00000 -0.00588 -2.22024 D108 3.01890 0.00017 -0.00188 0.00000 -0.00188 3.01702 D109 -1.20645 -0.00034 -0.00316 0.00000 -0.00316 -1.20961 D110 0.94574 -0.00070 -0.00150 0.00000 -0.00150 0.94424 D111 -3.13265 -0.00008 0.00159 0.00000 0.00159 -3.13106 D112 0.01751 -0.00050 -0.00086 0.00000 -0.00087 0.01664 D113 0.00881 -0.00020 0.00032 0.00000 0.00032 0.00913 D114 -3.12422 -0.00062 -0.00214 0.00000 -0.00214 -3.12635 D115 3.12241 0.00068 0.00063 0.00000 0.00063 3.12304 D116 -0.02005 0.00028 0.00047 0.00000 0.00047 -0.01959 D117 -0.01063 0.00026 -0.00182 0.00000 -0.00182 -0.01245 D118 3.13010 -0.00013 -0.00199 0.00000 -0.00199 3.12811 D119 -0.02190 0.00050 0.00060 0.00000 0.00060 -0.02130 D120 -3.10683 0.00107 0.00078 0.00000 0.00078 -3.10604 D121 3.11882 0.00011 0.00043 0.00000 0.00043 3.11925 D122 0.03389 0.00068 0.00062 0.00000 0.00062 0.03451 D123 0.40814 0.00010 -0.00146 0.00000 -0.00146 0.40668 D124 2.46658 0.00026 -0.00010 0.00000 -0.00010 2.46648 D125 -1.62941 0.00033 -0.00127 0.00000 -0.00127 -1.63068 D126 -2.79202 -0.00039 -0.00163 0.00000 -0.00163 -2.79365 D127 -0.73359 -0.00023 -0.00027 0.00000 -0.00027 -0.73385 D128 1.45361 -0.00016 -0.00143 0.00000 -0.00143 1.45217 D129 -0.99610 0.00022 0.00158 0.00000 0.00158 -0.99452 D130 -3.08726 0.00019 0.00106 0.00000 0.00106 -3.08619 D131 1.10769 0.00021 0.00072 0.00000 0.00072 1.10841 D132 1.07323 -0.00011 -0.00022 0.00000 -0.00022 1.07301 D133 -1.01792 -0.00014 -0.00073 0.00000 -0.00073 -1.01866 D134 -3.10617 -0.00013 -0.00107 0.00000 -0.00107 -3.10724 D135 3.10417 -0.00001 -0.00040 0.00000 -0.00040 3.10376 D136 1.01301 -0.00003 -0.00092 0.00000 -0.00092 1.01209 D137 -1.07523 -0.00002 -0.00126 0.00000 -0.00126 -1.07649 D138 -1.10816 0.00032 0.00195 0.00000 0.00195 -1.10621 D139 3.09332 0.00052 0.00102 0.00000 0.00102 3.09434 D140 1.00153 0.00039 0.00110 0.00000 0.00110 1.00263 D141 3.08971 -0.00050 0.00291 0.00000 0.00292 3.09263 D142 1.00800 -0.00030 0.00198 0.00000 0.00198 1.00999 D143 -1.08379 -0.00043 0.00206 0.00000 0.00206 -1.08172 D144 1.05756 -0.00042 0.00317 0.00000 0.00317 1.06074 D145 -1.02414 -0.00021 0.00224 0.00000 0.00224 -1.02190 D146 -3.11593 -0.00035 0.00232 0.00000 0.00232 -3.11361 D147 -0.97319 -0.00017 -0.00213 0.00000 -0.00212 -0.97532 D148 -3.05615 0.00001 -0.00294 0.00000 -0.00294 -3.05909 D149 1.14440 0.00003 -0.00353 0.00000 -0.00353 1.14087 D150 1.10201 0.00012 -0.00177 0.00000 -0.00177 1.10024 D151 -0.98095 0.00030 -0.00258 0.00000 -0.00258 -0.98353 D152 -3.06358 0.00032 -0.00317 0.00000 -0.00317 -3.06675 D153 3.13993 -0.00014 -0.00134 0.00000 -0.00134 3.13859 D154 1.05697 0.00004 -0.00216 0.00000 -0.00216 1.05481 D155 -1.02566 0.00007 -0.00274 0.00000 -0.00274 -1.02841 D156 -1.02718 -0.00038 0.00311 0.00000 0.00311 -1.02407 D157 -3.12034 -0.00039 0.00301 0.00000 0.00301 -3.11734 D158 1.06767 -0.00040 0.00329 0.00000 0.00329 1.07096 D159 -3.06969 -0.00023 0.00404 0.00000 0.00404 -3.06565 D160 1.12033 -0.00024 0.00394 0.00000 0.00394 1.12427 D161 -0.97484 -0.00025 0.00422 0.00000 0.00422 -0.97062 D162 1.18880 0.00011 0.00330 0.00000 0.00330 1.19209 D163 -0.90436 0.00010 0.00320 0.00000 0.00320 -0.90117 D164 -2.99953 0.00009 0.00348 0.00000 0.00348 -2.99606 D165 3.13749 -0.00019 0.00260 0.00000 0.00260 3.14009 D166 -0.01236 -0.00002 0.00271 0.00000 0.00271 -0.00965 D167 0.10415 -0.00036 0.00001 0.00000 0.00001 0.10416 D168 -3.04570 -0.00018 0.00012 0.00000 0.00012 -3.04558 D169 -3.12641 -0.00074 -0.00366 0.00000 -0.00366 -3.13007 D170 -0.05215 -0.00011 -0.00252 0.00000 -0.00253 -0.05468 D171 -0.09106 0.00045 -0.00057 0.00000 -0.00057 -0.09163 D172 2.98320 0.00108 0.00056 0.00000 0.00056 2.98377 D173 3.10779 0.00010 0.00039 0.00000 0.00039 3.10818 D174 -0.04320 -0.00006 0.00078 0.00000 0.00078 -0.04242 D175 -0.02609 -0.00012 0.00025 0.00000 0.00025 -0.02585 D176 3.10610 -0.00028 0.00064 0.00000 0.00064 3.10674 D177 0.16013 0.00063 -0.00648 0.00000 -0.00648 0.15364 D178 2.20669 0.00085 -0.00492 0.00000 -0.00492 2.20177 D179 -1.90813 -0.00017 -0.00718 0.00000 -0.00718 -1.91530 D180 -2.98959 0.00082 -0.00636 0.00000 -0.00636 -2.99595 D181 -0.94303 0.00105 -0.00480 0.00000 -0.00480 -0.94782 D182 1.22534 0.00002 -0.00705 0.00000 -0.00705 1.21829 D183 3.12424 0.00028 -0.00310 0.00000 -0.00310 3.12114 D184 -0.03123 0.00025 -0.00105 0.00000 -0.00105 -0.03228 D185 -0.02680 0.00012 -0.00270 0.00000 -0.00270 -0.02950 D186 3.10092 0.00008 -0.00065 0.00000 -0.00065 3.10027 D187 -3.10036 -0.00028 0.00027 0.00000 0.00027 -3.10009 D188 0.04484 -0.00004 0.00048 0.00000 0.00048 0.04532 D189 0.02738 -0.00032 0.00232 0.00000 0.00232 0.02970 D190 -3.11061 -0.00008 0.00253 0.00000 0.00253 -3.10808 D191 0.01631 -0.00023 0.00034 0.00000 0.00033 0.01665 D192 -3.05979 -0.00070 -0.00062 0.00000 -0.00062 -3.06041 D193 -3.12165 0.00002 0.00055 0.00000 0.00055 -3.12110 D194 0.08543 -0.00046 -0.00040 0.00000 -0.00040 0.08503 D195 0.67827 -0.00028 -0.00328 0.00000 -0.00328 0.67499 D196 2.76301 -0.00069 -0.00144 0.00000 -0.00144 2.76157 D197 -1.37286 -0.00012 -0.00228 0.00000 -0.00228 -1.37514 D198 -2.53090 0.00040 -0.00222 0.00000 -0.00223 -2.53312 D199 -0.44615 -0.00002 -0.00039 0.00000 -0.00039 -0.44654 D200 1.70116 0.00056 -0.00123 0.00000 -0.00123 1.69993 D201 -0.95834 -0.00018 -0.00064 0.00000 -0.00064 -0.95898 D202 -3.05066 -0.00020 -0.00120 0.00000 -0.00120 -3.05186 D203 1.14342 -0.00015 -0.00153 0.00000 -0.00153 1.14189 D204 1.11545 0.00006 -0.00025 0.00000 -0.00024 1.11520 D205 -0.97688 0.00003 -0.00081 0.00000 -0.00081 -0.97769 D206 -3.06598 0.00009 -0.00114 0.00000 -0.00114 -3.06712 D207 -3.13695 0.00027 0.00183 0.00000 0.00183 -3.13512 D208 1.05391 0.00025 0.00126 0.00000 0.00126 1.05518 D209 -1.03519 0.00031 0.00093 0.00000 0.00093 -1.03426 D210 -1.16321 0.00036 -0.00105 0.00000 -0.00105 -1.16425 D211 3.02762 0.00045 -0.00073 0.00000 -0.00073 3.02689 D212 0.92973 0.00020 -0.00079 0.00000 -0.00079 0.92894 D213 3.03845 -0.00017 -0.00110 0.00000 -0.00110 3.03736 D214 0.94609 -0.00008 -0.00078 0.00000 -0.00078 0.94531 D215 -1.15180 -0.00034 -0.00084 0.00000 -0.00084 -1.15264 D216 1.02243 -0.00008 -0.00376 0.00000 -0.00376 1.01867 D217 -1.06993 0.00001 -0.00344 0.00000 -0.00344 -1.07337 D218 3.11536 -0.00025 -0.00350 0.00000 -0.00350 3.11186 D219 -0.92265 0.00028 0.00101 0.00000 0.00101 -0.92163 D220 -3.01857 0.00031 0.00075 0.00000 0.00075 -3.01782 D221 1.19397 0.00033 -0.00054 0.00000 -0.00054 1.19343 D222 1.17726 -0.00011 0.00148 0.00000 0.00148 1.17874 D223 -0.91866 -0.00008 0.00121 0.00000 0.00121 -0.91745 D224 -2.98931 -0.00006 -0.00008 0.00000 -0.00008 -2.98938 D225 -3.07067 -0.00023 0.00147 0.00000 0.00148 -3.06919 D226 1.11660 -0.00020 0.00121 0.00000 0.00121 1.11781 D227 -0.95405 -0.00018 -0.00008 0.00000 -0.00008 -0.95413 D228 -1.15288 0.00013 -0.00354 0.00000 -0.00354 -1.15642 D229 3.04522 0.00016 -0.00427 0.00000 -0.00427 3.04095 D230 0.94277 0.00010 -0.00339 0.00000 -0.00339 0.93939 D231 3.07723 0.00013 -0.00166 0.00000 -0.00166 3.07557 D232 0.99214 0.00016 -0.00239 0.00000 -0.00239 0.98975 D233 -1.11031 0.00010 -0.00151 0.00000 -0.00151 -1.11181 D234 1.05764 0.00009 -0.00230 0.00000 -0.00230 1.05534 D235 -1.02745 0.00012 -0.00303 0.00000 -0.00303 -1.03048 D236 -3.12990 0.00006 -0.00214 0.00000 -0.00214 -3.13204 D237 -3.03503 -0.00287 -0.00608 0.00000 -0.00608 -3.04111 D238 0.17043 -0.00204 0.00466 0.00000 0.00466 0.17509 D239 -0.03278 0.00070 0.00559 0.00000 0.00559 -0.02719 D240 -3.11051 0.00153 0.01633 0.00000 0.01633 -3.09418 D241 3.05976 0.00247 0.00251 0.00000 0.00251 3.06227 D242 -0.14321 0.00155 -0.00114 0.00000 -0.00114 -0.14434 D243 0.04395 -0.00054 -0.00805 0.00000 -0.00806 0.03589 D244 3.12416 -0.00146 -0.01171 0.00000 -0.01171 3.11246 D245 -3.12924 0.00006 0.00115 0.00000 0.00115 -3.12808 D246 0.00620 -0.00033 0.00036 0.00000 0.00037 0.00656 D247 -0.04703 -0.00063 -0.00876 0.00000 -0.00876 -0.05579 D248 3.08841 -0.00103 -0.00954 0.00000 -0.00955 3.07886 D249 -0.23106 -0.00058 -0.01290 0.00000 -0.01290 -0.24395 D250 1.81891 -0.00105 -0.01580 0.00000 -0.01580 1.80311 D251 -2.31248 -0.00108 -0.01577 0.00000 -0.01577 -2.32825 D252 2.97300 0.00016 -0.00242 0.00000 -0.00242 2.97058 D253 -1.26022 -0.00031 -0.00532 0.00000 -0.00533 -1.26555 D254 0.89157 -0.00034 -0.00529 0.00000 -0.00529 0.88628 D255 -3.14053 0.00022 -0.00008 0.00000 -0.00008 -3.14061 D256 0.00963 -0.00019 -0.00388 0.00000 -0.00388 0.00575 D257 -0.00514 -0.00018 -0.00086 0.00000 -0.00086 -0.00600 D258 -3.13816 -0.00059 -0.00466 0.00000 -0.00466 3.14036 D259 3.13210 0.00049 0.00370 0.00000 0.00370 3.13580 D260 0.00202 0.00037 0.00131 0.00000 0.00132 0.00334 D261 -0.00093 0.00009 -0.00010 0.00000 -0.00010 -0.00103 D262 -3.13101 -0.00004 -0.00248 0.00000 -0.00248 -3.13349 D263 -0.02911 -0.00001 0.00469 0.00000 0.00469 -0.02442 D264 -3.11241 0.00070 0.00802 0.00000 0.00802 -3.10439 D265 3.12400 -0.00014 0.00231 0.00000 0.00231 3.12631 D266 0.04070 0.00057 0.00564 0.00000 0.00565 0.04635 D267 0.36195 0.00163 -0.00320 0.00000 -0.00320 0.35874 D268 2.43646 0.00217 -0.00038 0.00000 -0.00038 2.43608 D269 -1.67114 0.00167 -0.00316 0.00000 -0.00316 -1.67430 D270 -2.84004 0.00081 -0.00675 0.00000 -0.00675 -2.84679 D271 -0.76553 0.00135 -0.00393 0.00000 -0.00392 -0.76945 D272 1.41005 0.00085 -0.00671 0.00000 -0.00670 1.40335 D273 -0.93375 -0.00002 0.00185 0.00000 0.00185 -0.93190 D274 -3.02821 0.00002 0.00214 0.00000 0.00214 -3.02607 D275 1.16170 0.00005 0.00181 0.00000 0.00181 1.16351 D276 1.12511 -0.00019 -0.00082 0.00000 -0.00082 1.12429 D277 -0.96935 -0.00015 -0.00052 0.00000 -0.00052 -0.96987 D278 -3.06262 -0.00012 -0.00085 0.00000 -0.00085 -3.06348 D279 -3.12339 -0.00019 0.00006 0.00000 0.00006 -3.12333 D280 1.06533 -0.00014 0.00036 0.00000 0.00036 1.06569 D281 -1.02794 -0.00011 0.00003 0.00000 0.00003 -1.02791 D282 -1.18090 0.00009 -0.00021 0.00000 -0.00021 -1.18111 D283 3.02354 0.00018 -0.00091 0.00000 -0.00091 3.02263 D284 0.93350 0.00011 -0.00114 0.00000 -0.00114 0.93236 D285 3.00882 -0.00024 -0.00154 0.00000 -0.00154 3.00728 D286 0.93008 -0.00015 -0.00225 0.00000 -0.00225 0.92784 D287 -1.15996 -0.00023 -0.00248 0.00000 -0.00248 -1.16244 D288 0.96983 0.00023 -0.00057 0.00000 -0.00057 0.96927 D289 -1.10890 0.00032 -0.00127 0.00000 -0.00127 -1.11017 D290 3.08424 0.00024 -0.00150 0.00000 -0.00150 3.08274 D291 -0.92211 0.00013 -0.00119 0.00000 -0.00119 -0.92329 D292 -3.00906 -0.00007 -0.00200 0.00000 -0.00200 -3.01106 D293 1.19393 0.00004 -0.00257 0.00000 -0.00257 1.19136 D294 1.16534 0.00050 0.00006 0.00000 0.00006 1.16540 D295 -0.92161 0.00030 -0.00075 0.00000 -0.00075 -0.92236 D296 -3.00181 0.00041 -0.00133 0.00000 -0.00133 -3.00314 D297 -3.08152 0.00024 0.00097 0.00000 0.00097 -3.08055 D298 1.11471 0.00004 0.00016 0.00000 0.00016 1.11487 D299 -0.96548 0.00015 -0.00042 0.00000 -0.00042 -0.96590 D300 -1.04823 0.00007 0.00200 0.00000 0.00200 -1.04623 D301 -3.14134 0.00005 0.00193 0.00000 0.00193 -3.13942 D302 1.04550 0.00007 0.00199 0.00000 0.00199 1.04749 D303 -3.09292 -0.00009 0.00257 0.00000 0.00257 -3.09035 D304 1.09715 -0.00010 0.00250 0.00000 0.00250 1.09965 D305 -0.99920 -0.00008 0.00256 0.00000 0.00256 -0.99663 D306 1.15669 -0.00019 0.00049 0.00000 0.00049 1.15718 D307 -0.93643 -0.00021 0.00042 0.00000 0.00042 -0.93601 D308 -3.03277 -0.00018 0.00048 0.00000 0.00048 -3.03229 Item Value Threshold Converged? Maximum Force 0.009007 0.000450 NO RMS Force 0.001269 0.000300 NO Maximum Displacement 0.166936 0.001800 NO RMS Displacement 0.034535 0.001200 NO Predicted change in Energy=-3.970279D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 16:18:41 2017, MaxMem= 2147483648 cpu: 110.9 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.40D-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 0.030403 -0.027817 -1.109536 2 33 0 -1.827232 -0.121889 0.857992 3 33 0 1.861399 0.121127 0.882387 4 6 0 -3.536864 -0.935870 0.192081 5 6 0 -3.546530 -2.125347 -0.578897 6 6 0 -4.778922 -2.664627 -0.980403 7 1 0 -4.788181 -3.553696 -1.609877 8 6 0 -5.982688 -2.094658 -0.583897 9 1 0 -6.929493 -2.527622 -0.906936 10 6 0 -5.969643 -0.973728 0.242642 11 1 0 -6.916293 -0.553209 0.575393 12 6 0 -4.767371 -0.376965 0.644353 13 6 0 -2.284895 -2.877727 -1.004555 14 1 0 -1.426101 -2.442545 -0.484888 15 6 0 -2.329429 -4.363335 -0.589679 16 1 0 -2.469433 -4.459836 0.493832 17 1 0 -1.385734 -4.848212 -0.866274 18 1 0 -3.150724 -4.891194 -1.090219 19 6 0 -2.035042 -2.741440 -2.521297 20 1 0 -2.868837 -3.178626 -3.086585 21 1 0 -1.109017 -3.261623 -2.800609 22 1 0 -1.940981 -1.687463 -2.810924 23 6 0 -4.818125 0.798508 1.625775 24 1 0 -3.932292 1.419425 1.464163 25 6 0 -6.035614 1.731195 1.471477 26 1 0 -6.119442 2.118252 0.448697 27 1 0 -5.924231 2.581506 2.155702 28 1 0 -6.973680 1.221966 1.724959 29 6 0 -4.752395 0.248439 3.069461 30 1 0 -5.642703 -0.359550 3.278931 31 1 0 -4.714382 1.074536 3.793007 32 1 0 -3.861861 -0.376745 3.207011 33 6 0 -1.850092 1.781018 0.112739 34 6 0 -2.388631 2.166838 -1.155225 35 6 0 -2.356521 3.523567 -1.522097 36 1 0 -2.790903 3.819646 -2.475854 37 6 0 -1.789303 4.487320 -0.701411 38 1 0 -1.785164 5.534568 -1.003353 39 6 0 -1.217180 4.105033 0.510906 40 1 0 -0.758757 4.863913 1.141209 41 6 0 -1.221312 2.772132 0.932530 42 6 0 -3.035403 1.205389 -2.151364 43 1 0 -2.876905 0.183747 -1.799521 44 6 0 -4.559019 1.435994 -2.231929 45 1 0 -5.024130 1.331808 -1.249454 46 1 0 -5.014087 0.701121 -2.907943 47 1 0 -4.767713 2.443701 -2.616502 48 6 0 -2.419933 1.306550 -3.565176 49 1 0 -2.585444 2.297521 -4.005546 50 1 0 -2.889665 0.561978 -4.220637 51 1 0 -1.339193 1.118211 -3.540923 52 6 0 -0.614763 2.441924 2.297724 53 1 0 -0.376631 1.374788 2.311258 54 6 0 0.700998 3.183747 2.599570 55 1 0 1.444810 2.996954 1.817319 56 1 0 1.104904 2.825056 3.554235 57 1 0 0.555138 4.267765 2.683666 58 6 0 -1.665147 2.698851 3.400167 59 1 0 -1.994876 3.746267 3.375020 60 1 0 -1.238315 2.490255 4.390666 61 1 0 -2.539537 2.054063 3.255013 62 6 0 3.550437 0.958611 0.184598 63 6 0 3.515935 2.147671 -0.586229 64 6 0 4.725207 2.692746 -1.048108 65 1 0 4.699349 3.588868 -1.667114 66 6 0 5.948137 2.119890 -0.723463 67 1 0 6.875237 2.546196 -1.107065 68 6 0 5.981956 1.002683 0.109225 69 1 0 6.946005 0.584430 0.389646 70 6 0 4.804970 0.410657 0.584117 71 6 0 2.231780 2.885913 -0.965284 72 1 0 1.394054 2.441031 -0.420443 73 6 0 2.276157 4.373451 -0.555190 74 1 0 2.495069 4.479923 0.513773 75 1 0 1.305006 4.839309 -0.761800 76 1 0 3.047542 4.913253 -1.118568 77 6 0 1.931772 2.754196 -2.474515 78 1 0 2.695434 3.282066 -3.060878 79 1 0 0.949741 3.189558 -2.703130 80 1 0 1.927165 1.702465 -2.785716 81 6 0 4.898161 -0.748982 1.582062 82 1 0 4.079569 -1.447321 1.374141 83 6 0 6.205602 -1.565009 1.526070 84 1 0 6.427157 -1.919149 0.512246 85 1 0 6.113248 -2.436697 2.185559 86 1 0 7.059738 -0.970852 1.874716 87 6 0 4.709706 -0.198087 3.017558 88 1 0 5.555327 0.453312 3.275475 89 1 0 4.670184 -1.023863 3.741261 90 1 0 3.783498 0.382017 3.102788 91 6 0 1.849392 -1.784299 0.137137 92 6 0 2.308327 -2.171270 -1.167257 93 6 0 2.127590 -3.499739 -1.591382 94 1 0 2.488843 -3.790409 -2.575920 95 6 0 1.510459 -4.443324 -0.784564 96 1 0 1.381716 -5.467850 -1.133418 97 6 0 1.050094 -4.068982 0.476250 98 1 0 0.561806 -4.812357 1.102654 99 6 0 1.190013 -2.761873 0.951363 100 6 0 3.076744 -1.246723 -2.110359 101 1 0 2.987934 -0.223960 -1.740435 102 6 0 4.574297 -1.620637 -2.096983 103 1 0 4.962004 -1.633590 -1.076933 104 1 0 5.151631 -0.890495 -2.678016 105 1 0 4.714905 -2.616685 -2.538092 106 6 0 2.547374 -1.261238 -3.560807 107 1 0 2.729197 -2.227269 -4.048037 108 1 0 3.065493 -0.489017 -4.143546 109 1 0 1.469706 -1.056591 -3.590754 110 6 0 0.696041 -2.465709 2.368162 111 1 0 0.592884 -1.381857 2.475840 112 6 0 -0.678118 -3.087245 2.693050 113 1 0 -1.426055 -2.813532 1.941026 114 1 0 -1.020630 -2.721736 3.669001 115 1 0 -0.626906 -4.182382 2.744659 116 6 0 1.762939 -2.928093 3.385184 117 1 0 1.944078 -4.006484 3.282808 118 1 0 1.425630 -2.725810 4.410839 119 1 0 2.709741 -2.399726 3.218934 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0756481 0.0452003 0.0393525 Leave Link 202 at Wed Mar 8 16:18:42 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9628.6898566038 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= -0.3518478709 Hartrees. Nuclear repulsion after empirical dispersion term = 9628.3380087329 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 16:18:42 2017, MaxMem= 2147483648 cpu: 0.8 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135908 LenP2D= 282489. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.94D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.74D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.6781435997 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= 1549 1549 1549 1549 1549 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 16:28:11 2017, MaxMem= 2147483648 cpu: 3146.5 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 16:28:12 2017, MaxMem= 2147483648 cpu: 4.8 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 0.003767 0.001656 0.002729 Ang= 0.57 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 -0.003934 -0.001647 -0.002664 Ang= -0.58 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 5.03D-01 Max alpha theta= 1.515 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 8 16:28:35 2017, MaxMem= 2147483648 cpu: 127.1 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.65924530297 DIIS: error= 3.70D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65924530297 IErMin= 1 ErrMin= 3.70D-05 ErrMax= 3.70D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.69D-06 BMatP= 9.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 419.688 Goal= None Shift= 0.000 RMSDP=2.37D-05 MaxDP=6.68D-03 OVMax= 1.23D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -6346.65925527180 Delta-E= -0.000009968822 Rises=F Damp=F DIIS: error= 9.84D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.65925527180 IErMin= 2 ErrMin= 9.84D-06 ErrMax= 9.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.34D-07 BMatP= 9.69D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.604D-01 0.940D+00 Coeff: 0.604D-01 0.940D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.29D-06 MaxDP=9.96D-04 DE=-9.97D-06 OVMax= 9.14D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 3 Pass 1 IDiag 1: E= -6346.65992980974 Delta-E= -0.000674537945 Rises=F Damp=F DIIS: error= 3.53D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65992980974 IErMin= 1 ErrMin= 3.53D-05 ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.29D-06 MaxDP=9.96D-04 DE=-6.75D-04 OVMax= 1.93D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -6346.65992787144 Delta-E= 0.000001938304 Rises=F Damp=F DIIS: error= 5.92D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.65992980974 IErMin= 1 ErrMin= 3.53D-05 ErrMax= 5.92D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.08D-05 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.514D+00 0.486D+00 Coeff: 0.514D+00 0.486D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=4.77D-06 MaxDP=5.87D-04 DE= 1.94D-06 OVMax= 1.96D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 4.75D-06 CP: 1.00D+00 9.87D-01 E= -6346.65993009663 Delta-E= -0.000002225193 Rises=F Damp=F DIIS: error= 5.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.65993009663 IErMin= 1 ErrMin= 3.53D-05 ErrMax= 5.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.07D-06 BMatP= 1.00D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.306D-01 0.469D+00 0.501D+00 Coeff: 0.306D-01 0.469D+00 0.501D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.30D-06 MaxDP=2.88D-04 DE=-2.23D-06 OVMax= 8.61D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.16D-06 CP: 1.00D+00 1.00D+00 5.89D-01 E= -6346.65994019607 Delta-E= -0.000010099438 Rises=F Damp=F DIIS: error= 1.55D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.65994019607 IErMin= 4 ErrMin= 1.55D-05 ErrMax= 1.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-07 BMatP= 9.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.706D-02 0.308D+00 0.358D+00 0.341D+00 Coeff: -0.706D-02 0.308D+00 0.358D+00 0.341D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=6.22D-07 MaxDP=5.18D-05 DE=-1.01D-05 OVMax= 2.61D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 4.73D-07 CP: 1.00D+00 1.01D+00 5.61D-01 6.82D-01 E= -6346.65994104490 Delta-E= -0.000000848830 Rises=F Damp=F DIIS: error= 2.67D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.65994104490 IErMin= 5 ErrMin= 2.67D-06 ErrMax= 2.67D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.68D-08 BMatP= 7.64D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.510D-02 0.153D+00 0.181D+00 0.199D+00 0.473D+00 Coeff: -0.510D-02 0.153D+00 0.181D+00 0.199D+00 0.473D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.76D-07 MaxDP=3.13D-05 DE=-8.49D-07 OVMax= 5.70D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 1.42D-07 CP: 1.00D+00 1.01D+00 5.65D-01 6.65D-01 7.94D-01 E= -6346.65994105804 Delta-E= -0.000000013144 Rises=F Damp=F DIIS: error= 1.55D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.65994105804 IErMin= 6 ErrMin= 1.55D-06 ErrMax= 1.55D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.41D-09 BMatP= 1.68D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.231D-02 0.550D-01 0.668D-01 0.851D-01 0.381D+00 0.415D+00 Coeff: -0.231D-02 0.550D-01 0.668D-01 0.851D-01 0.381D+00 0.415D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.02D-07 MaxDP=2.29D-05 DE=-1.31D-08 OVMax= 3.21D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 5.73D-08 CP: 1.00D+00 1.01D+00 5.67D-01 6.45D-01 7.58D-01 CP: 4.57D-01 E= -6346.65994106474 Delta-E= -0.000000006694 Rises=F Damp=F DIIS: error= 5.62D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.65994106474 IErMin= 7 ErrMin= 5.62D-07 ErrMax= 5.62D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-09 BMatP= 7.41D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.103D-02 0.211D-01 0.261D-01 0.374D-01 0.219D+00 0.305D+00 Coeff-Com: 0.393D+00 Coeff: -0.103D-02 0.211D-01 0.261D-01 0.374D-01 0.219D+00 0.305D+00 Coeff: 0.393D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.51D-08 MaxDP=2.66D-06 DE=-6.69D-09 OVMax= 8.49D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 1.01D+00 5.66D-01 6.43D-01 7.57D-01 CP: 5.29D-01 7.97D-01 E= -6346.65994106524 Delta-E= -0.000000000506 Rises=F Damp=F DIIS: error= 1.56D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.65994106524 IErMin= 8 ErrMin= 1.56D-07 ErrMax= 1.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-10 BMatP= 1.01D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.370D-03 0.610D-02 0.774D-02 0.124D-01 0.876D-01 0.141D+00 Coeff-Com: 0.268D+00 0.478D+00 Coeff: -0.370D-03 0.610D-02 0.774D-02 0.124D-01 0.876D-01 0.141D+00 Coeff: 0.268D+00 0.478D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=2.11D-06 DE=-5.06D-10 OVMax= 3.32D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 7.08D-09 CP: 1.00D+00 1.01D+00 5.66D-01 6.45D-01 7.65D-01 CP: 5.23D-01 7.80D-01 6.97D-01 E= -6346.65994106541 Delta-E= -0.000000000171 Rises=F Damp=F DIIS: error= 7.94D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.65994106541 IErMin= 9 ErrMin= 7.94D-08 ErrMax= 7.94D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-11 BMatP= 1.03D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03 0.164D-02 0.215D-02 0.401D-02 0.351D-01 0.626D-01 Coeff-Com: 0.142D+00 0.347D+00 0.406D+00 Coeff: -0.137D-03 0.164D-02 0.215D-02 0.401D-02 0.351D-01 0.626D-01 Coeff: 0.142D+00 0.347D+00 0.406D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=4.00D-09 MaxDP=5.73D-07 DE=-1.71D-10 OVMax= 1.21D-06 SCF Done: E(RB97D) = -6346.65994107 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0027 KE= 6.329877288265D+03 PE=-3.429924000841D+04 EE= 1.199436477034D+04 Leave Link 502 at Wed Mar 8 16:38:08 2017, MaxMem= 2147483648 cpu: 3210.7 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135908 LenP2D= 282489. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 16:38:17 2017, MaxMem= 2147483648 cpu: 49.7 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 16:38:17 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 16:40:00 2017, MaxMem= 2147483648 cpu: 574.5 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 5.63882792D-02-5.84169971D-02-5.04151651D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000351877 -0.000362537 -0.000888044 2 33 -0.000376115 -0.000019360 0.001606015 3 33 0.001196919 0.001323967 0.001448950 4 6 -0.000909569 0.000376271 0.000507066 5 6 0.000523950 0.000348818 0.000624498 6 6 0.000953936 -0.000938316 -0.000267447 7 1 -0.000024634 0.000366043 0.000439419 8 6 -0.000604148 -0.001025213 -0.000734633 9 1 0.000339928 0.000511315 0.000200721 10 6 -0.001157149 0.000776999 0.000464599 11 1 0.000245729 0.000389370 -0.000008173 12 6 0.000306357 0.000168490 -0.000826003 13 6 -0.000640193 -0.000401219 -0.000608601 14 1 0.000484503 -0.000311136 0.000447379 15 6 -0.000887380 0.000613321 -0.000972509 16 1 0.000016029 -0.000088896 0.000116439 17 1 0.000211209 -0.000004487 0.000143869 18 1 0.000152987 -0.000483694 -0.000049361 19 6 -0.000004797 0.000376619 0.001540955 20 1 -0.000050958 -0.000273586 -0.000219320 21 1 0.000269605 0.000054318 -0.000232112 22 1 -0.000302970 -0.000091416 -0.000416730 23 6 0.000087916 -0.001191053 0.000480315 24 1 0.000109672 0.000615646 -0.000321457 25 6 0.001882007 -0.000472901 -0.000446569 26 1 -0.000166264 0.000023008 -0.000202195 27 1 -0.000242543 0.000354416 0.000059347 28 1 -0.000429225 -0.000168300 0.000562884 29 6 0.000130498 0.000425968 -0.001252279 30 1 -0.000010221 -0.000247980 0.000229728 31 1 -0.000262463 0.000064627 0.000251376 32 1 0.000109815 0.000014188 0.000105603 33 6 0.000416001 0.000226214 -0.000082415 34 6 -0.000795656 0.000141342 0.000329597 35 6 -0.000378687 -0.000878516 -0.000959618 36 1 0.000280995 -0.000073039 0.000372014 37 6 -0.000982886 0.000692337 -0.000474778 38 1 0.000512165 -0.000306845 0.000156067 39 6 0.000364286 0.001239274 0.000629831 40 1 0.000161088 -0.000421098 0.000306871 41 6 0.001279848 -0.000879555 -0.000253868 42 6 -0.000051192 -0.000335891 -0.000209363 43 1 -0.000276600 -0.000220544 -0.000157711 44 6 0.001146229 0.001024179 -0.000216738 45 1 -0.000232883 -0.000063819 0.000375703 46 1 -0.000181961 -0.000313139 -0.000113297 47 1 -0.000307958 -0.000084748 -0.000209071 48 6 -0.000407967 0.000516944 0.001554816 49 1 -0.000391013 -0.000017545 -0.000347397 50 1 0.000206692 -0.000360854 -0.000260211 51 1 0.000065594 0.000066419 -0.000395403 52 6 -0.001715153 0.000798576 -0.000356996 53 1 0.000376698 0.000191523 0.000800018 54 6 -0.000616771 -0.001874878 -0.000734559 55 1 0.000111636 0.000122846 0.000142773 56 1 0.000439736 0.000062178 0.000225247 57 1 -0.000411196 0.000537153 0.000205372 58 6 0.001065356 -0.000261751 -0.000785860 59 1 -0.000208582 0.000376214 0.000179320 60 1 0.000049365 -0.000135237 0.000338307 61 1 -0.000411623 -0.000171772 -0.000137886 62 6 0.000812452 -0.000389986 0.000401965 63 6 -0.000160892 0.000017740 0.000016946 64 6 -0.001304702 0.000784898 -0.000640884 65 1 0.000136110 -0.000425160 0.000312983 66 6 0.000852371 0.000328799 -0.000977624 67 1 -0.000514455 -0.000008332 0.000691730 68 6 0.001110005 -0.000232018 0.000756750 69 1 -0.000181434 -0.000376007 0.000173166 70 6 -0.000423431 -0.000623630 -0.000052777 71 6 0.000605464 0.000377979 -0.001006133 72 1 -0.000510054 0.000727023 0.000364534 73 6 0.000814475 -0.001281372 -0.000221386 74 1 -0.000024423 0.000105233 0.000013555 75 1 -0.000219606 0.000059656 -0.000085543 76 1 -0.000158999 0.000408387 -0.000365373 77 6 -0.000210242 0.000637217 0.001715689 78 1 0.000334927 -0.000027918 -0.000445617 79 1 -0.000267302 0.000022624 -0.000223272 80 1 0.000136058 -0.000242440 -0.000424350 81 6 0.000127656 0.001656885 -0.000216461 82 1 -0.000113549 -0.000698055 -0.000014629 83 6 -0.002045075 -0.000485945 -0.000909061 84 1 -0.000017239 -0.000412101 -0.000512076 85 1 0.000193329 0.000019205 0.000349784 86 1 0.000469856 0.000480913 0.000242246 87 6 -0.000082301 -0.001442575 -0.000869291 88 1 -0.000036285 0.000419029 0.000024242 89 1 0.000328901 0.000189859 0.000297278 90 1 -0.000135544 -0.000050951 0.000082673 91 6 -0.000131095 -0.001204580 -0.000421275 92 6 0.000928520 0.001038023 0.000604005 93 6 0.000524642 0.000263539 -0.001146390 94 1 -0.000096708 0.000433948 0.000052034 95 6 0.000464300 -0.001084181 0.000055839 96 1 -0.000286159 0.000529669 -0.000054443 97 6 -0.000375083 -0.000634490 0.001287112 98 1 -0.000013539 0.000606961 -0.000212733 99 6 -0.000854294 0.000613981 -0.000681508 100 6 0.000283537 -0.001224382 -0.000119791 101 1 0.000162411 0.000249967 -0.000007714 102 6 -0.001543500 -0.000241903 -0.000485026 103 1 0.000513741 0.000843322 0.000902509 104 1 0.000240150 0.000056638 -0.000247345 105 1 0.000446591 -0.000112915 0.000018381 106 6 -0.000137561 0.000693385 0.001632504 107 1 0.000328452 -0.000423424 -0.000144199 108 1 0.000113813 0.000122812 -0.000435027 109 1 -0.000147221 0.000001172 -0.000308668 110 6 0.000487770 -0.000972076 0.000384981 111 1 -0.000628776 -0.000457455 0.000520531 112 6 0.001366828 0.001150427 -0.001288888 113 1 -0.000051184 -0.000207448 -0.000120138 114 1 -0.000318252 0.000043629 0.000201222 115 1 0.000198963 -0.000257533 0.000468231 116 6 -0.000928505 0.000323609 -0.001019755 117 1 0.000172326 -0.000215588 0.000272638 118 1 0.000002153 0.000182321 0.000238256 119 1 0.000055501 0.000024356 -0.000128905 ------------------------------------------------------------------- Cartesian Forces: Max 0.002045075 RMS 0.000596107 Leave Link 716 at Wed Mar 8 16:40:00 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/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 0.004160869 RMS 0.000603635 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 = .60364D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 4 7 6 9 8 10 12 11 14 13 15 ITU= 0 -1 0 -1 1 0 -1 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00195 0.00226 0.00246 0.00276 0.00278 Eigenvalues --- 0.00281 0.00294 0.00312 0.00316 0.00319 Eigenvalues --- 0.00377 0.00384 0.00387 0.00394 0.00402 Eigenvalues --- 0.00406 0.00407 0.00416 0.00425 0.00438 Eigenvalues --- 0.00454 0.00457 0.00493 0.00505 0.00538 Eigenvalues --- 0.00542 0.00572 0.01163 0.01225 0.01239 Eigenvalues --- 0.01325 0.01359 0.01368 0.01376 0.01424 Eigenvalues --- 0.01439 0.01462 0.01465 0.01590 0.01716 Eigenvalues --- 0.01918 0.01982 0.02052 0.02113 0.02156 Eigenvalues --- 0.02170 0.02218 0.02276 0.02285 0.02287 Eigenvalues --- 0.02301 0.02335 0.02347 0.02354 0.02359 Eigenvalues --- 0.02381 0.02392 0.02399 0.02404 0.02429 Eigenvalues --- 0.02452 0.02477 0.02483 0.03681 0.03740 Eigenvalues --- 0.03763 0.03795 0.03820 0.03872 0.03910 Eigenvalues --- 0.03932 0.04809 0.04896 0.04914 0.04939 Eigenvalues --- 0.04956 0.04961 0.04976 0.04998 0.05280 Eigenvalues --- 0.05348 0.05400 0.05426 0.05451 0.05476 Eigenvalues --- 0.05479 0.05481 0.05488 0.05496 0.05516 Eigenvalues --- 0.05519 0.05536 0.05550 0.05554 0.05566 Eigenvalues --- 0.05592 0.05597 0.05630 0.05632 0.05638 Eigenvalues --- 0.05641 0.05646 0.05653 0.05660 0.05666 Eigenvalues --- 0.05668 0.05674 0.05681 0.05687 0.05713 Eigenvalues --- 0.05715 0.05724 0.05728 0.05732 0.05738 Eigenvalues --- 0.05748 0.05764 0.05766 0.05772 0.06790 Eigenvalues --- 0.07524 0.07921 0.08818 0.09721 0.10572 Eigenvalues --- 0.11495 0.13107 0.13533 0.14219 0.14383 Eigenvalues --- 0.14583 0.14777 0.15607 0.15875 0.15997 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 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16003 0.16010 0.16015 0.16108 0.16135 Eigenvalues --- 0.16203 0.16322 0.16406 0.16637 0.16770 Eigenvalues --- 0.16794 0.16871 0.17234 0.17859 0.18281 Eigenvalues --- 0.18335 0.18385 0.18436 0.18484 0.18521 Eigenvalues --- 0.18664 0.18805 0.19670 0.21964 0.22056 Eigenvalues --- 0.22083 0.22123 0.22817 0.23343 0.23409 Eigenvalues --- 0.23440 0.23520 0.24287 0.24353 0.24713 Eigenvalues --- 0.24819 0.24829 0.24846 0.24895 0.24919 Eigenvalues --- 0.24938 0.24952 0.24958 0.24979 0.25768 Eigenvalues --- 0.28080 0.28735 0.28785 0.28810 0.28939 Eigenvalues --- 0.28996 0.29059 0.29335 0.29518 0.29537 Eigenvalues --- 0.29550 0.29633 0.29661 0.29670 0.29707 Eigenvalues --- 0.29774 0.29947 0.30020 0.30104 0.30332 Eigenvalues --- 0.30598 0.30659 0.30730 0.30819 0.36434 Eigenvalues --- 0.37410 0.38803 0.39627 0.40323 0.40534 Eigenvalues --- 0.40987 0.41284 0.41409 0.43126 0.43775 Eigenvalues --- 0.44097 0.44341 0.45133 0.45516 0.46259 Eigenvalues --- 0.46669 0.47049 0.47449 0.47506 0.47594 Eigenvalues --- 0.47684 0.47701 0.47718 0.47757 0.47830 Eigenvalues --- 0.47887 0.48204 0.48321 0.48728 0.48871 Eigenvalues --- 0.49981 0.50319 0.50454 0.50511 0.50898 Eigenvalues --- 0.51076 0.51121 0.51143 0.51183 0.51224 Eigenvalues --- 0.51256 0.51261 0.51278 0.51283 0.51284 Eigenvalues --- 0.51288 0.51293 0.51302 0.51307 0.51319 Eigenvalues --- 0.51326 0.51332 0.51333 0.51335 0.51337 Eigenvalues --- 0.51345 0.51359 0.51364 0.51372 0.51376 Eigenvalues --- 0.51384 0.51390 0.51404 0.51407 0.51418 Eigenvalues --- 0.51425 0.51428 0.51430 0.51444 0.51458 Eigenvalues --- 0.51467 0.51470 0.51480 0.51484 0.51502 Eigenvalues --- 0.51511 0.51518 0.51528 0.51583 0.51794 Eigenvalues --- 0.52255 0.53723 0.57489 0.57527 0.57582 Eigenvalues --- 0.57603 0.57623 0.57646 0.57711 0.57764 Eigenvalues --- 0.57790 0.57808 0.57888 0.60356 0.80079 Eigenvalues --- 1.17068 RFO step: Lambda=-3.73859123D-03 EMin= 1.94895605D-03 Quartic linear search produced a step of 0.01064. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.338 Iteration 1 RMS(Cart)= 0.12457422 RMS(Int)= 0.00131809 Iteration 2 RMS(Cart)= 0.00523326 RMS(Int)= 0.00000493 Iteration 3 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000466 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000466 ITry= 1 IFail=0 DXMaxC= 4.49D-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 5.11653 0.00165 0.00004 0.01187 0.01190 5.12843 R2 5.12060 0.00130 0.00004 0.01188 0.01191 5.13251 R3 3.79305 0.00017 -0.00002 -0.00263 -0.00265 3.79040 R4 3.86216 0.00023 -0.00001 0.00186 0.00185 3.86401 R5 3.79884 0.00032 -0.00003 -0.00310 -0.00313 3.79571 R6 3.86641 0.00023 -0.00001 0.00215 0.00214 3.86855 R7 2.67872 0.00056 -0.00001 -0.00154 -0.00155 2.67717 R8 2.69316 -0.00156 -0.00001 -0.00317 -0.00318 2.68997 R9 2.65291 0.00045 0.00000 0.00058 0.00058 2.65349 R10 2.89010 -0.00063 0.00000 -0.00115 -0.00115 2.88895 R11 2.05865 -0.00044 -0.00001 -0.00196 -0.00197 2.05668 R12 2.62606 0.00080 0.00001 0.00151 0.00152 2.62758 R13 2.05993 -0.00062 -0.00001 -0.00222 -0.00223 2.05770 R14 2.63196 0.00083 0.00001 0.00170 0.00170 2.63367 R15 2.05599 -0.00026 -0.00001 -0.00167 -0.00167 2.05431 R16 2.64761 -0.00043 -0.00001 -0.00153 -0.00154 2.64607 R17 2.89536 -0.00127 -0.00002 -0.00382 -0.00383 2.89152 R18 2.06747 0.00003 0.00001 0.00135 0.00135 2.06883 R19 2.91602 -0.00068 -0.00001 -0.00266 -0.00267 2.91335 R20 2.91625 -0.00069 -0.00001 -0.00294 -0.00296 2.91329 R21 2.07260 0.00010 0.00000 0.00033 0.00033 2.07293 R22 2.07196 0.00018 0.00000 0.00070 0.00071 2.07267 R23 2.07328 0.00040 0.00000 0.00082 0.00083 2.07411 R24 2.07517 0.00032 0.00000 0.00076 0.00076 2.07594 R25 2.07537 0.00031 0.00001 0.00086 0.00087 2.07624 R26 2.07319 0.00029 0.00001 0.00088 0.00089 2.07408 R27 2.06694 0.00068 0.00001 0.00150 0.00151 2.06845 R28 2.91287 -0.00103 -0.00002 -0.00374 -0.00376 2.90912 R29 2.92213 -0.00065 -0.00001 -0.00246 -0.00247 2.91966 R30 2.07261 0.00023 0.00000 0.00025 0.00025 2.07286 R31 2.07319 0.00041 0.00001 0.00090 0.00090 2.07410 R32 2.07314 0.00060 0.00001 0.00131 0.00132 2.07446 R33 2.07541 0.00031 0.00000 0.00077 0.00077 2.07618 R34 2.07646 0.00026 0.00000 0.00071 0.00072 2.07718 R35 2.07253 0.00013 0.00000 0.00038 0.00038 2.07291 R36 2.70344 0.00046 -0.00001 0.00004 0.00002 2.70346 R37 2.70550 -0.00092 -0.00001 -0.00211 -0.00212 2.70338 R38 2.65662 0.00019 0.00000 -0.00024 -0.00024 2.65638 R39 2.88763 -0.00017 0.00000 0.00011 0.00011 2.88774 R40 2.05798 -0.00041 -0.00001 -0.00198 -0.00199 2.05599 R41 2.62126 0.00092 0.00001 0.00137 0.00138 2.62264 R42 2.05964 -0.00055 -0.00001 -0.00209 -0.00210 2.05754 R43 2.63424 0.00085 0.00001 0.00115 0.00116 2.63539 R44 2.05567 -0.00033 -0.00001 -0.00171 -0.00171 2.05395 R45 2.64184 -0.00004 0.00000 -0.00066 -0.00066 2.64118 R46 2.89115 -0.00078 -0.00002 -0.00389 -0.00391 2.88724 R47 2.06376 -0.00013 0.00001 0.00070 0.00071 2.06446 R48 2.91599 -0.00063 -0.00002 -0.00330 -0.00332 2.91267 R49 2.92016 -0.00071 -0.00001 -0.00290 -0.00292 2.91725 R50 2.06356 0.00043 0.00000 -0.00010 -0.00010 2.06346 R51 2.07364 0.00033 0.00000 0.00079 0.00080 2.07444 R52 2.07605 0.00027 0.00001 0.00080 0.00081 2.07686 R53 2.07297 0.00044 0.00000 0.00089 0.00089 2.07387 R54 2.07411 0.00043 0.00001 0.00100 0.00100 2.07511 R55 2.07359 0.00011 0.00000 0.00059 0.00060 2.07419 R56 2.06635 0.00037 0.00001 0.00121 0.00121 2.06757 R57 2.91082 -0.00123 -0.00002 -0.00459 -0.00461 2.90621 R58 2.91820 -0.00064 -0.00001 -0.00251 -0.00252 2.91568 R59 2.07015 -0.00002 0.00000 0.00036 0.00037 2.07051 R60 2.07284 0.00040 0.00001 0.00087 0.00087 2.07371 R61 2.07306 0.00062 0.00001 0.00137 0.00138 2.07444 R62 2.07563 0.00033 0.00001 0.00082 0.00082 2.07646 R63 2.07594 0.00026 0.00000 0.00069 0.00070 2.07663 R64 2.07128 0.00028 0.00000 0.00053 0.00053 2.07181 R65 2.67863 0.00138 -0.00002 -0.00154 -0.00156 2.67707 R66 2.69491 -0.00185 -0.00001 -0.00314 -0.00315 2.69176 R67 2.65423 0.00029 0.00000 0.00004 0.00003 2.65426 R68 2.88933 -0.00038 0.00000 -0.00016 -0.00016 2.88917 R69 2.05874 -0.00049 -0.00001 -0.00208 -0.00209 2.05665 R70 2.62469 0.00081 0.00001 0.00155 0.00156 2.62625 R71 2.06006 -0.00066 -0.00001 -0.00232 -0.00233 2.05773 R72 2.63389 0.00055 0.00001 0.00130 0.00131 2.63520 R73 2.05534 -0.00022 -0.00001 -0.00156 -0.00156 2.05378 R74 2.64650 -0.00040 -0.00001 -0.00157 -0.00158 2.64492 R75 2.89649 -0.00174 -0.00003 -0.00532 -0.00535 2.89114 R76 2.06712 0.00008 0.00001 0.00172 0.00174 2.06886 R77 2.91711 -0.00078 -0.00001 -0.00328 -0.00330 2.91382 R78 2.91847 -0.00072 -0.00002 -0.00351 -0.00353 2.91494 R79 2.07176 0.00006 0.00000 0.00045 0.00045 2.07222 R80 2.07254 0.00022 0.00001 0.00082 0.00083 2.07337 R81 2.07338 0.00045 0.00000 0.00087 0.00087 2.07425 R82 2.07496 0.00044 0.00001 0.00096 0.00096 2.07592 R83 2.07542 0.00030 0.00001 0.00083 0.00083 2.07626 R84 2.07268 0.00027 0.00000 0.00070 0.00071 2.07339 R85 2.07095 0.00069 0.00001 0.00148 0.00149 2.07244 R86 2.91437 -0.00144 -0.00003 -0.00526 -0.00528 2.90909 R87 2.92734 -0.00084 -0.00001 -0.00311 -0.00313 2.92421 R88 2.07211 0.00058 0.00001 0.00084 0.00085 2.07296 R89 2.07293 0.00034 0.00000 0.00072 0.00072 2.07366 R90 2.07365 0.00062 0.00001 0.00140 0.00141 2.07506 R91 2.07519 0.00039 0.00001 0.00092 0.00092 2.07611 R92 2.07630 0.00029 0.00000 0.00070 0.00071 2.07701 R93 2.07151 0.00014 0.00000 0.00045 0.00045 2.07197 R94 2.71346 -0.00071 -0.00002 -0.00201 -0.00203 2.71143 R95 2.70792 -0.00066 -0.00002 -0.00403 -0.00405 2.70386 R96 2.65732 -0.00024 -0.00001 -0.00109 -0.00109 2.65623 R97 2.88745 -0.00066 -0.00002 -0.00417 -0.00419 2.88325 R98 2.05651 -0.00024 -0.00001 -0.00168 -0.00169 2.05482 R99 2.61995 0.00085 0.00001 0.00165 0.00166 2.62161 R100 2.05965 -0.00060 -0.00001 -0.00217 -0.00218 2.05747 R101 2.63325 0.00088 0.00001 0.00114 0.00114 2.63439 R102 2.05574 -0.00052 -0.00001 -0.00219 -0.00220 2.05353 R103 2.64146 0.00020 0.00000 0.00020 0.00019 2.64165 R104 2.89013 -0.00064 -0.00001 -0.00177 -0.00177 2.88836 R105 2.06212 0.00010 0.00001 0.00088 0.00089 2.06301 R106 2.91695 -0.00015 -0.00001 -0.00254 -0.00255 2.91440 R107 2.91793 -0.00086 -0.00002 -0.00420 -0.00422 2.91370 R108 2.06230 0.00130 0.00000 0.00028 0.00029 2.06259 R109 2.07356 0.00026 0.00000 0.00058 0.00058 2.07414 R110 2.07566 0.00036 0.00001 0.00107 0.00108 2.07673 R111 2.07325 0.00055 0.00001 0.00115 0.00116 2.07441 R112 2.07385 0.00042 0.00001 0.00095 0.00095 2.07480 R113 2.07366 0.00012 0.00001 0.00080 0.00081 2.07447 R114 2.06748 -0.00006 0.00001 0.00075 0.00075 2.06823 R115 2.91543 -0.00150 -0.00003 -0.00565 -0.00567 2.90976 R116 2.91925 -0.00077 -0.00001 -0.00233 -0.00234 2.91691 R117 2.06998 0.00019 0.00001 0.00071 0.00072 2.07069 R118 2.07302 0.00033 0.00001 0.00082 0.00083 2.07384 R119 2.07407 0.00047 0.00001 0.00094 0.00095 2.07501 R120 2.07545 0.00032 0.00001 0.00082 0.00083 2.07628 R121 2.07583 0.00026 0.00000 0.00071 0.00072 2.07655 R122 2.07289 0.00010 0.00000 0.00016 0.00016 2.07305 A1 1.50207 0.00077 -0.00009 -0.01286 -0.01295 1.48912 A2 1.93626 0.00082 -0.00002 0.00229 0.00224 1.93850 A3 1.27693 0.00070 -0.00006 -0.00913 -0.00918 1.26774 A4 1.82046 -0.00067 -0.00004 -0.00374 -0.00377 1.81669 A5 1.91291 -0.00042 -0.00005 -0.00083 -0.00087 1.91204 A6 1.24199 0.00380 -0.00006 -0.00274 -0.00280 1.23919 A7 1.84053 -0.00416 0.00003 0.00294 0.00296 1.84349 A8 2.12533 0.00247 -0.00003 -0.00137 -0.00141 2.12392 A9 2.06133 -0.00228 0.00002 0.00050 0.00053 2.06186 A10 2.08955 -0.00016 0.00001 0.00095 0.00095 2.09050 A11 2.07588 -0.00011 0.00000 -0.00031 -0.00031 2.07557 A12 2.16345 0.00116 -0.00003 -0.00253 -0.00256 2.16089 A13 2.04384 -0.00105 0.00003 0.00286 0.00288 2.04673 A14 2.07856 -0.00008 0.00000 -0.00055 -0.00055 2.07801 A15 2.11914 -0.00009 0.00000 -0.00054 -0.00054 2.11859 A16 2.08546 0.00017 0.00001 0.00107 0.00107 2.08653 A17 2.10009 0.00013 0.00000 0.00030 0.00030 2.10039 A18 2.08439 -0.00024 0.00000 -0.00013 -0.00014 2.08425 A19 2.09864 0.00010 0.00000 -0.00021 -0.00022 2.09842 A20 2.07650 0.00063 0.00001 0.00315 0.00317 2.07967 A21 2.11881 -0.00049 -0.00001 -0.00142 -0.00143 2.11738 A22 2.08785 -0.00014 -0.00001 -0.00174 -0.00175 2.08610 A23 2.07474 0.00111 0.00000 0.00172 0.00172 2.07646 A24 2.13265 -0.00120 0.00000 -0.00137 -0.00137 2.13128 A25 2.07375 0.00011 0.00000 -0.00039 -0.00039 2.07336 A26 1.89617 0.00006 0.00000 0.00145 0.00146 1.89763 A27 1.95518 0.00003 0.00001 0.00167 0.00168 1.95686 A28 1.94299 0.00011 0.00000 -0.00007 -0.00007 1.94293 A29 1.85240 -0.00003 -0.00001 -0.00202 -0.00203 1.85037 A30 1.88034 0.00016 0.00000 0.00004 0.00004 1.88038 A31 1.93258 -0.00032 0.00000 -0.00117 -0.00117 1.93141 A32 1.93264 0.00007 0.00001 0.00172 0.00173 1.93437 A33 1.91038 0.00009 0.00000 0.00079 0.00080 1.91117 A34 1.94136 0.00033 0.00002 0.00429 0.00431 1.94567 A35 1.89671 -0.00015 -0.00001 -0.00249 -0.00250 1.89421 A36 1.88896 -0.00015 -0.00001 -0.00183 -0.00184 1.88711 A37 1.89277 -0.00022 -0.00001 -0.00276 -0.00277 1.89000 A38 1.92607 0.00008 0.00001 0.00130 0.00131 1.92738 A39 1.92266 0.00016 0.00001 0.00239 0.00240 1.92507 A40 1.93713 0.00035 0.00001 0.00234 0.00234 1.93947 A41 1.89730 -0.00014 -0.00001 -0.00162 -0.00163 1.89567 A42 1.88775 -0.00030 -0.00001 -0.00325 -0.00326 1.88449 A43 1.89189 -0.00017 -0.00001 -0.00139 -0.00140 1.89049 A44 1.89025 0.00007 0.00001 0.00210 0.00211 1.89237 A45 2.01115 -0.00053 0.00000 -0.00144 -0.00145 2.00971 A46 1.90044 0.00043 0.00000 0.00161 0.00161 1.90205 A47 1.85605 0.00007 -0.00001 -0.00128 -0.00128 1.85477 A48 1.88122 -0.00018 0.00000 -0.00100 -0.00101 1.88021 A49 1.92013 0.00013 0.00000 -0.00003 -0.00003 1.92011 A50 1.94685 0.00018 0.00002 0.00468 0.00469 1.95154 A51 1.90324 0.00005 0.00000 -0.00067 -0.00067 1.90257 A52 1.95130 0.00010 0.00001 0.00236 0.00237 1.95366 A53 1.89213 -0.00014 -0.00001 -0.00260 -0.00261 1.88952 A54 1.89012 -0.00001 0.00000 -0.00053 -0.00054 1.88957 A55 1.87808 -0.00020 -0.00002 -0.00369 -0.00371 1.87437 A56 1.91829 0.00009 0.00000 0.00086 0.00087 1.91916 A57 1.92709 0.00015 0.00001 0.00211 0.00212 1.92921 A58 1.93305 0.00008 0.00001 0.00138 0.00139 1.93444 A59 1.89510 -0.00016 -0.00001 -0.00216 -0.00217 1.89292 A60 1.89521 -0.00012 -0.00001 -0.00171 -0.00172 1.89349 A61 1.89429 -0.00005 0.00000 -0.00064 -0.00065 1.89364 A62 2.18769 0.00204 -0.00003 0.00213 0.00210 2.18979 A63 2.01623 -0.00186 0.00003 -0.00110 -0.00108 2.01515 A64 2.07846 -0.00016 0.00000 -0.00101 -0.00101 2.07746 A65 2.07484 0.00010 0.00000 0.00073 0.00073 2.07557 A66 2.17418 0.00070 -0.00003 -0.00012 -0.00016 2.17402 A67 2.03394 -0.00080 0.00002 -0.00048 -0.00046 2.03348 A68 2.07352 -0.00018 0.00000 -0.00142 -0.00142 2.07210 A69 2.12406 -0.00010 -0.00001 -0.00026 -0.00027 2.12379 A70 2.08560 0.00027 0.00001 0.00168 0.00169 2.08729 A71 2.10045 0.00010 0.00000 0.00022 0.00022 2.10067 A72 2.08500 -0.00022 0.00000 -0.00029 -0.00029 2.08470 A73 2.09772 0.00013 0.00000 0.00006 0.00006 2.09778 A74 2.07780 0.00062 0.00002 0.00337 0.00338 2.08118 A75 2.12063 -0.00039 -0.00001 -0.00130 -0.00130 2.11933 A76 2.08476 -0.00024 -0.00001 -0.00207 -0.00208 2.08267 A77 2.08132 0.00080 0.00000 0.00241 0.00241 2.08373 A78 2.13608 -0.00050 0.00001 0.00039 0.00039 2.13646 A79 2.06431 -0.00031 -0.00001 -0.00317 -0.00319 2.06112 A80 1.89352 0.00013 0.00001 0.00342 0.00343 1.89695 A81 1.93685 -0.00013 0.00000 -0.00026 -0.00027 1.93658 A82 1.96781 0.00004 -0.00001 -0.00262 -0.00264 1.96517 A83 1.87541 0.00000 0.00000 0.00129 0.00130 1.87671 A84 1.87360 0.00016 0.00000 0.00135 0.00135 1.87496 A85 1.91316 -0.00018 -0.00001 -0.00284 -0.00285 1.91031 A86 1.93834 0.00007 0.00001 0.00175 0.00175 1.94009 A87 1.91937 0.00019 0.00001 0.00148 0.00148 1.92085 A88 1.92083 0.00027 0.00001 0.00230 0.00231 1.92314 A89 1.88993 -0.00015 -0.00001 -0.00229 -0.00230 1.88763 A90 1.89817 -0.00013 0.00000 -0.00075 -0.00076 1.89741 A91 1.89637 -0.00027 -0.00001 -0.00268 -0.00269 1.89368 A92 1.94586 -0.00011 0.00001 0.00124 0.00125 1.94711 A93 1.90871 0.00018 0.00001 0.00114 0.00114 1.90985 A94 1.93994 0.00054 0.00002 0.00398 0.00399 1.94394 A95 1.88443 -0.00015 -0.00002 -0.00308 -0.00309 1.88134 A96 1.88865 -0.00017 -0.00001 -0.00143 -0.00144 1.88721 A97 1.89471 -0.00031 -0.00001 -0.00216 -0.00218 1.89253 A98 1.88390 0.00022 0.00001 0.00218 0.00219 1.88609 A99 1.99278 -0.00009 -0.00001 -0.00195 -0.00197 1.99081 A100 1.90864 -0.00007 0.00001 0.00095 0.00095 1.90960 A101 1.85620 -0.00013 -0.00001 -0.00194 -0.00195 1.85425 A102 1.87723 -0.00022 0.00000 -0.00168 -0.00169 1.87555 A103 1.94013 0.00027 0.00001 0.00234 0.00236 1.94249 A104 1.93686 0.00022 0.00002 0.00326 0.00327 1.94013 A105 1.90456 0.00005 0.00000 -0.00006 -0.00006 1.90451 A106 1.95772 0.00006 0.00001 0.00254 0.00255 1.96027 A107 1.89199 -0.00026 -0.00001 -0.00307 -0.00309 1.88891 A108 1.88969 0.00001 0.00000 -0.00067 -0.00068 1.88901 A109 1.88112 -0.00010 -0.00001 -0.00236 -0.00237 1.87875 A110 1.92464 0.00019 0.00001 0.00149 0.00150 1.92614 A111 1.92604 0.00013 0.00001 0.00198 0.00199 1.92802 A112 1.92858 0.00008 0.00001 0.00158 0.00159 1.93017 A113 1.89479 -0.00017 -0.00001 -0.00194 -0.00195 1.89285 A114 1.89490 -0.00017 -0.00001 -0.00197 -0.00198 1.89292 A115 1.89406 -0.00008 -0.00001 -0.00131 -0.00132 1.89274 A116 2.11506 0.00378 -0.00005 -0.00347 -0.00352 2.11154 A117 2.07352 -0.00332 0.00005 0.00364 0.00369 2.07721 A118 2.08987 -0.00040 0.00000 -0.00006 -0.00006 2.08981 A119 2.07534 -0.00020 0.00001 0.00098 0.00099 2.07633 A120 2.16554 0.00209 -0.00005 -0.00455 -0.00460 2.16094 A121 2.04228 -0.00189 0.00004 0.00358 0.00362 2.04590 A122 2.07787 -0.00017 0.00000 -0.00033 -0.00033 2.07754 A123 2.11899 0.00002 -0.00001 -0.00113 -0.00114 2.11784 A124 2.08629 0.00015 0.00001 0.00146 0.00147 2.08776 A125 2.10048 0.00013 0.00000 0.00029 0.00029 2.10078 A126 2.08473 -0.00024 0.00000 -0.00024 -0.00024 2.08449 A127 2.09791 0.00010 0.00000 -0.00009 -0.00010 2.09782 A128 2.07576 0.00061 0.00001 0.00311 0.00312 2.07889 A129 2.11886 -0.00046 0.00000 -0.00089 -0.00089 2.11797 A130 2.08855 -0.00015 -0.00001 -0.00222 -0.00224 2.08632 A131 2.07361 0.00132 0.00000 0.00184 0.00183 2.07545 A132 2.12538 -0.00107 0.00002 0.00213 0.00215 2.12753 A133 2.08232 -0.00021 -0.00002 -0.00372 -0.00374 2.07858 A134 1.90007 0.00006 0.00000 0.00128 0.00128 1.90135 A135 1.95549 0.00019 0.00001 0.00243 0.00244 1.95793 A136 1.94362 0.00013 0.00001 0.00156 0.00156 1.94518 A137 1.85627 -0.00012 -0.00002 -0.00507 -0.00509 1.85118 A138 1.87894 0.00027 -0.00001 -0.00029 -0.00031 1.87863 A139 1.92558 -0.00052 0.00000 -0.00029 -0.00029 1.92529 A140 1.93730 0.00005 0.00001 0.00088 0.00088 1.93818 A141 1.91115 0.00003 0.00000 0.00071 0.00071 1.91186 A142 1.93681 0.00042 0.00002 0.00480 0.00482 1.94163 A143 1.89573 -0.00007 -0.00001 -0.00190 -0.00191 1.89382 A144 1.88861 -0.00017 -0.00001 -0.00136 -0.00138 1.88724 A145 1.89319 -0.00027 -0.00002 -0.00338 -0.00340 1.88979 A146 1.92384 0.00020 0.00001 0.00227 0.00228 1.92612 A147 1.92124 0.00004 0.00001 0.00153 0.00153 1.92277 A148 1.93893 0.00052 0.00001 0.00301 0.00301 1.94194 A149 1.89668 -0.00015 -0.00001 -0.00172 -0.00173 1.89495 A150 1.88850 -0.00045 -0.00001 -0.00355 -0.00357 1.88494 A151 1.89367 -0.00019 -0.00001 -0.00177 -0.00179 1.89189 A152 1.88932 0.00025 0.00001 0.00195 0.00196 1.89128 A153 2.01333 -0.00118 -0.00002 -0.00418 -0.00421 2.00912 A154 1.90380 0.00050 0.00001 0.00244 0.00245 1.90626 A155 1.86417 -0.00011 -0.00001 -0.00308 -0.00309 1.86108 A156 1.88763 -0.00038 0.00000 -0.00053 -0.00053 1.88710 A157 1.90176 0.00092 0.00001 0.00341 0.00343 1.90519 A158 1.95601 -0.00047 0.00002 0.00263 0.00264 1.95865 A159 1.90421 0.00010 0.00000 -0.00065 -0.00065 1.90356 A160 1.94105 0.00046 0.00002 0.00385 0.00386 1.94491 A161 1.89255 0.00013 -0.00001 -0.00142 -0.00143 1.89112 A162 1.88742 0.00008 -0.00001 -0.00100 -0.00102 1.88641 A163 1.88051 -0.00031 -0.00002 -0.00379 -0.00380 1.87671 A164 1.91231 0.00012 0.00000 0.00065 0.00065 1.91296 A165 1.92567 0.00015 0.00001 0.00227 0.00228 1.92795 A166 1.94232 0.00003 0.00001 0.00187 0.00188 1.94420 A167 1.89528 -0.00020 -0.00001 -0.00282 -0.00283 1.89245 A168 1.89490 -0.00010 -0.00001 -0.00158 -0.00159 1.89332 A169 1.89244 -0.00001 0.00000 -0.00059 -0.00060 1.89184 A170 2.18951 -0.00055 -0.00001 0.00343 0.00339 2.19290 A171 2.01646 0.00059 -0.00001 -0.00263 -0.00267 2.01379 A172 2.07075 0.00013 0.00001 0.00066 0.00065 2.07141 A173 2.08003 0.00053 0.00000 0.00006 0.00006 2.08009 A174 2.16321 -0.00020 -0.00001 0.00287 0.00284 2.16605 A175 2.03769 -0.00035 0.00001 -0.00220 -0.00222 2.03547 A176 2.07434 -0.00019 -0.00001 -0.00238 -0.00239 2.07195 A177 2.12312 -0.00037 0.00000 -0.00020 -0.00020 2.12292 A178 2.08571 0.00056 0.00001 0.00256 0.00257 2.08828 A179 2.10142 0.00008 0.00000 0.00015 0.00015 2.10157 A180 2.08377 -0.00023 0.00000 -0.00051 -0.00052 2.08326 A181 2.09798 0.00015 0.00000 0.00035 0.00035 2.09833 A182 2.07799 0.00046 0.00001 0.00257 0.00259 2.08058 A183 2.12432 -0.00023 -0.00001 -0.00160 -0.00162 2.12270 A184 2.08084 -0.00023 0.00000 -0.00099 -0.00099 2.07985 A185 2.08388 0.00018 0.00000 0.00133 0.00133 2.08522 A186 2.14467 0.00037 -0.00002 -0.00331 -0.00333 2.14134 A187 2.05288 -0.00055 0.00002 0.00200 0.00202 2.05491 A188 1.89331 0.00017 0.00001 0.00248 0.00248 1.89579 A189 1.91344 0.00011 0.00001 0.00286 0.00287 1.91631 A190 1.98416 -0.00022 -0.00003 -0.00384 -0.00387 1.98029 A191 1.87870 -0.00042 0.00001 0.00112 0.00113 1.87983 A192 1.87480 0.00012 -0.00002 -0.00241 -0.00242 1.87238 A193 1.91609 0.00022 0.00001 -0.00004 -0.00003 1.91606 A194 1.93440 0.00032 0.00002 0.00335 0.00337 1.93777 A195 1.92270 0.00011 0.00001 0.00185 0.00186 1.92456 A196 1.91812 0.00031 0.00001 0.00153 0.00153 1.91965 A197 1.89222 -0.00025 -0.00001 -0.00230 -0.00231 1.88991 A198 1.89560 -0.00026 -0.00001 -0.00234 -0.00235 1.89325 A199 1.90012 -0.00026 -0.00001 -0.00230 -0.00232 1.89780 A200 1.94832 -0.00002 0.00001 0.00195 0.00196 1.95028 A201 1.90744 0.00011 0.00000 0.00062 0.00062 1.90806 A202 1.93968 0.00037 0.00001 0.00229 0.00229 1.94197 A203 1.88129 -0.00014 -0.00001 -0.00277 -0.00279 1.87850 A204 1.89109 -0.00012 0.00000 -0.00073 -0.00074 1.89035 A205 1.89435 -0.00022 -0.00001 -0.00161 -0.00162 1.89273 A206 1.88964 0.00025 0.00000 0.00169 0.00169 1.89133 A207 1.98750 -0.00056 0.00000 -0.00097 -0.00098 1.98653 A208 1.90589 0.00027 0.00001 0.00152 0.00152 1.90741 A209 1.86962 -0.00003 -0.00003 -0.00402 -0.00404 1.86558 A210 1.87219 -0.00030 0.00000 -0.00167 -0.00167 1.87051 A211 1.93471 0.00036 0.00002 0.00324 0.00326 1.93796 A212 1.94221 0.00005 0.00000 0.00072 0.00072 1.94293 A213 1.90839 0.00012 0.00000 0.00050 0.00050 1.90889 A214 1.95015 0.00012 0.00002 0.00325 0.00327 1.95342 A215 1.89056 -0.00009 -0.00001 -0.00161 -0.00162 1.88894 A216 1.88964 -0.00005 0.00000 -0.00013 -0.00014 1.88951 A217 1.88094 -0.00017 -0.00002 -0.00300 -0.00301 1.87793 A218 1.92456 0.00016 0.00001 0.00145 0.00145 1.92602 A219 1.92571 0.00017 0.00001 0.00195 0.00196 1.92767 A220 1.93068 -0.00016 0.00000 0.00033 0.00034 1.93102 A221 1.89493 -0.00016 -0.00001 -0.00178 -0.00179 1.89314 A222 1.89280 0.00001 -0.00001 -0.00083 -0.00084 1.89196 A223 1.89426 -0.00003 -0.00001 -0.00124 -0.00125 1.89301 D1 -2.76442 -0.00149 -0.00003 -0.08271 -0.08275 -2.84717 D2 1.78668 -0.00079 0.00003 -0.07495 -0.07492 1.71176 D3 -2.74319 -0.00139 -0.00002 0.03540 0.03539 -2.70780 D4 1.79088 0.00192 -0.00004 0.03277 0.03272 1.82361 D5 0.80631 0.00057 -0.00005 0.03213 0.03208 0.83839 D6 -2.46241 0.00074 -0.00006 0.03290 0.03284 -2.42958 D7 2.15273 0.00125 -0.00013 0.02137 0.02124 2.17397 D8 -1.11599 0.00141 -0.00014 0.02214 0.02199 -1.09400 D9 1.27498 0.00110 -0.00012 -0.01963 -0.01973 1.25525 D10 -1.82298 0.00062 -0.00006 -0.02002 -0.02007 -1.84305 D11 -0.60909 -0.00005 -0.00009 -0.02137 -0.02148 -0.63058 D12 2.57613 -0.00052 -0.00004 -0.02177 -0.02182 2.55431 D13 0.83018 -0.00023 0.00006 0.02155 0.02161 0.85179 D14 -2.41611 0.00040 0.00003 0.02283 0.02286 -2.39324 D15 2.14087 0.00256 0.00000 0.01930 0.01930 2.16017 D16 -1.10542 0.00319 -0.00003 0.02058 0.02055 -1.08486 D17 1.20004 0.00329 0.00007 0.02683 0.02690 1.22694 D18 -1.81739 0.00167 0.00019 0.01277 0.01296 -1.80443 D19 -0.64772 0.00187 0.00014 0.02905 0.02919 -0.61853 D20 2.61804 0.00025 0.00026 0.01498 0.01524 2.63328 D21 3.10902 -0.00011 -0.00003 -0.00347 -0.00350 3.10553 D22 -0.02704 -0.00007 -0.00005 -0.00755 -0.00760 -0.03464 D23 0.09657 -0.00013 -0.00002 -0.00421 -0.00423 0.09234 D24 -3.03950 -0.00010 -0.00004 -0.00829 -0.00833 -3.04782 D25 -3.08695 -0.00020 0.00004 0.00471 0.00475 -3.08220 D26 -0.01494 0.00001 0.00002 0.00413 0.00415 -0.01079 D27 -0.06979 0.00016 0.00002 0.00529 0.00531 -0.06448 D28 3.00221 0.00038 0.00000 0.00471 0.00471 3.00692 D29 3.09477 0.00021 0.00002 0.00530 0.00531 3.10008 D30 -0.05534 0.00005 0.00001 0.00229 0.00230 -0.05304 D31 -0.05198 0.00019 0.00004 0.00908 0.00913 -0.04285 D32 3.08110 0.00003 0.00003 0.00608 0.00612 3.08722 D33 0.15903 0.00041 0.00006 0.02129 0.02135 0.18038 D34 2.19977 0.00043 0.00005 0.02070 0.02076 2.22053 D35 -1.90881 0.00012 0.00006 0.02036 0.02043 -1.88838 D36 -2.97713 0.00045 0.00003 0.01729 0.01732 -2.95980 D37 -0.93638 0.00046 0.00003 0.01670 0.01673 -0.91966 D38 1.23822 0.00015 0.00004 0.01636 0.01640 1.25462 D39 3.14059 0.00012 0.00001 0.00305 0.00306 -3.13954 D40 -0.01359 -0.00002 -0.00001 -0.00139 -0.00140 -0.01499 D41 -0.00955 -0.00004 0.00000 0.00002 0.00002 -0.00953 D42 3.11946 -0.00018 -0.00002 -0.00442 -0.00443 3.11502 D43 -3.10661 -0.00004 0.00001 0.00035 0.00035 -3.10626 D44 0.04160 0.00008 0.00001 0.00255 0.00256 0.04416 D45 0.02241 -0.00018 -0.00001 -0.00408 -0.00410 0.01831 D46 -3.11256 -0.00006 -0.00001 -0.00188 -0.00189 -3.11445 D47 0.00032 -0.00015 -0.00002 -0.00454 -0.00456 -0.00424 D48 -3.07407 -0.00030 0.00000 -0.00394 -0.00393 -3.07800 D49 -3.13461 -0.00003 -0.00001 -0.00234 -0.00236 -3.13697 D50 0.07419 -0.00018 0.00001 -0.00174 -0.00174 0.07245 D51 0.53584 0.00017 0.00010 0.02081 0.02091 0.55675 D52 2.61132 -0.00002 0.00010 0.01977 0.01987 2.63119 D53 -1.50533 0.00011 0.00009 0.01997 0.02006 -1.48527 D54 -2.67530 0.00042 0.00008 0.02032 0.02040 -2.65490 D55 -0.59982 0.00023 0.00008 0.01928 0.01935 -0.58047 D56 1.56671 0.00036 0.00007 0.01947 0.01954 1.58626 D57 -0.99824 -0.00002 0.00001 0.00403 0.00404 -0.99420 D58 -3.08894 0.00006 0.00002 0.00553 0.00555 -3.08339 D59 1.10297 0.00006 0.00002 0.00574 0.00576 1.10873 D60 1.06863 0.00004 0.00002 0.00546 0.00547 1.07411 D61 -1.02206 0.00013 0.00003 0.00696 0.00699 -1.01508 D62 -3.11334 0.00013 0.00003 0.00717 0.00719 -3.10614 D63 3.10457 0.00005 0.00001 0.00376 0.00377 3.10833 D64 1.01387 0.00013 0.00001 0.00526 0.00528 1.01915 D65 -1.07741 0.00013 0.00002 0.00547 0.00549 -1.07192 D66 -1.07728 0.00005 -0.00002 -0.00514 -0.00517 -1.08244 D67 3.11077 0.00007 -0.00003 -0.00550 -0.00552 3.10525 D68 1.01527 -0.00005 -0.00003 -0.00684 -0.00687 1.00840 D69 3.12859 -0.00019 -0.00002 -0.00691 -0.00693 3.12166 D70 1.03346 -0.00017 -0.00002 -0.00727 -0.00729 1.02617 D71 -1.06204 -0.00029 -0.00003 -0.00861 -0.00864 -1.07068 D72 1.10999 -0.00007 -0.00001 -0.00389 -0.00390 1.10609 D73 -0.98515 -0.00005 -0.00001 -0.00425 -0.00426 -0.98941 D74 -3.08065 -0.00017 -0.00001 -0.00559 -0.00560 -3.08625 D75 -0.96283 0.00017 0.00000 0.00294 0.00293 -0.95990 D76 -3.05210 0.00020 0.00001 0.00369 0.00369 -3.04841 D77 1.15650 0.00036 0.00002 0.00725 0.00727 1.16378 D78 1.13154 -0.00001 0.00001 0.00380 0.00380 1.13534 D79 -0.95773 0.00002 0.00001 0.00455 0.00456 -0.95317 D80 -3.03231 0.00018 0.00003 0.00811 0.00814 -3.02417 D81 -3.11899 -0.00011 0.00000 0.00190 0.00189 -3.11710 D82 1.07492 -0.00008 0.00000 0.00265 0.00265 1.07757 D83 -0.99966 0.00008 0.00002 0.00621 0.00623 -0.99343 D84 -1.12207 0.00023 0.00002 0.00537 0.00539 -1.11668 D85 3.07086 0.00028 0.00002 0.00617 0.00620 3.07706 D86 0.97210 0.00019 0.00002 0.00469 0.00470 0.97680 D87 3.11420 0.00002 0.00001 0.00257 0.00258 3.11677 D88 1.02394 0.00007 0.00001 0.00337 0.00338 1.02732 D89 -1.07482 -0.00003 0.00000 0.00189 0.00189 -1.07293 D90 1.09738 -0.00004 0.00002 0.00466 0.00468 1.10206 D91 -0.99288 0.00001 0.00002 0.00546 0.00548 -0.98740 D92 -3.09164 -0.00009 0.00001 0.00398 0.00399 -3.08765 D93 3.11972 -0.00003 0.00005 0.00465 0.00469 3.12441 D94 0.00151 0.00007 0.00000 -0.00234 -0.00234 -0.00084 D95 -0.06694 0.00043 -0.00001 0.00506 0.00505 -0.06189 D96 3.09804 0.00052 -0.00006 -0.00193 -0.00199 3.09605 D97 -3.11797 0.00002 -0.00004 -0.00348 -0.00352 -3.12149 D98 -0.03566 -0.00038 -0.00004 -0.01105 -0.01109 -0.04676 D99 0.06435 -0.00048 0.00001 -0.00394 -0.00392 0.06043 D100 -3.13653 -0.00088 0.00001 -0.01150 -0.01150 3.13516 D101 -3.11324 -0.00012 -0.00002 -0.00458 -0.00459 -3.11783 D102 0.02696 -0.00009 0.00000 -0.00290 -0.00291 0.02405 D103 0.00684 -0.00019 0.00003 0.00186 0.00189 0.00872 D104 -3.13615 -0.00015 0.00004 0.00353 0.00357 -3.13258 D105 -0.14746 -0.00009 0.00007 0.00639 0.00645 -0.14101 D106 1.90910 -0.00008 0.00008 0.00990 0.00998 1.91907 D107 -2.22024 -0.00039 0.00006 0.00405 0.00412 -2.21612 D108 3.01702 0.00000 0.00002 -0.00046 -0.00044 3.01657 D109 -1.20961 0.00000 0.00003 0.00304 0.00308 -1.20653 D110 0.94424 -0.00031 0.00002 -0.00280 -0.00278 0.94146 D111 -3.13106 -0.00012 -0.00002 -0.00315 -0.00317 -3.13423 D112 0.01664 -0.00019 0.00001 -0.00038 -0.00037 0.01627 D113 0.00913 -0.00009 0.00000 -0.00147 -0.00147 0.00765 D114 -3.12635 -0.00015 0.00002 0.00130 0.00132 -3.12503 D115 3.12304 0.00032 -0.00001 0.00349 0.00348 3.12653 D116 -0.01959 0.00011 -0.00001 0.00153 0.00153 -0.01806 D117 -0.01245 0.00026 0.00002 0.00625 0.00628 -0.00617 D118 3.12811 0.00005 0.00002 0.00430 0.00432 3.13242 D119 -0.02130 0.00022 -0.00001 0.00064 0.00063 -0.02067 D120 -3.10604 0.00061 -0.00001 0.00777 0.00776 -3.09828 D121 3.11925 0.00000 0.00000 -0.00133 -0.00133 3.11792 D122 0.03451 0.00040 -0.00001 0.00581 0.00580 0.04031 D123 0.40668 0.00015 0.00002 0.00998 0.00999 0.41667 D124 2.46648 0.00009 0.00000 0.00785 0.00784 2.47432 D125 -1.63068 0.00032 0.00001 0.01025 0.01026 -1.62042 D126 -2.79365 -0.00021 0.00002 0.00267 0.00269 -2.79096 D127 -0.73385 -0.00027 0.00000 0.00054 0.00054 -0.73331 D128 1.45217 -0.00004 0.00002 0.00294 0.00296 1.45513 D129 -0.99452 -0.00010 -0.00002 -0.00326 -0.00327 -0.99780 D130 -3.08619 -0.00008 -0.00001 -0.00248 -0.00250 -3.08869 D131 1.10841 -0.00004 -0.00001 -0.00154 -0.00155 1.10686 D132 1.07301 -0.00001 0.00000 0.00152 0.00152 1.07454 D133 -1.01866 0.00001 0.00001 0.00229 0.00230 -1.01636 D134 -3.10724 0.00005 0.00001 0.00324 0.00325 -3.10399 D135 3.10376 0.00008 0.00000 0.00233 0.00234 3.10610 D136 1.01209 0.00010 0.00001 0.00310 0.00311 1.01520 D137 -1.07649 0.00014 0.00001 0.00405 0.00406 -1.07243 D138 -1.10621 0.00001 -0.00002 -0.00556 -0.00558 -1.11179 D139 3.09434 0.00015 -0.00001 -0.00325 -0.00326 3.09108 D140 1.00263 0.00008 -0.00001 -0.00379 -0.00380 0.99883 D141 3.09263 -0.00028 -0.00003 -0.00911 -0.00914 3.08348 D142 1.00999 -0.00014 -0.00002 -0.00680 -0.00682 1.00317 D143 -1.08172 -0.00021 -0.00002 -0.00734 -0.00736 -1.08908 D144 1.06074 -0.00027 -0.00003 -0.00989 -0.00993 1.05081 D145 -1.02190 -0.00013 -0.00002 -0.00758 -0.00760 -1.02950 D146 -3.11361 -0.00020 -0.00003 -0.00813 -0.00815 -3.12176 D147 -0.97532 -0.00004 0.00002 0.00570 0.00572 -0.96960 D148 -3.05909 0.00011 0.00003 0.00753 0.00756 -3.05153 D149 1.14087 0.00016 0.00004 0.00892 0.00896 1.14984 D150 1.10024 0.00009 0.00002 0.00596 0.00598 1.10622 D151 -0.98353 0.00024 0.00003 0.00779 0.00782 -0.97571 D152 -3.06675 0.00030 0.00003 0.00918 0.00922 -3.05753 D153 3.13859 -0.00010 0.00001 0.00405 0.00406 -3.14054 D154 1.05481 0.00005 0.00002 0.00588 0.00590 1.06071 D155 -1.02841 0.00011 0.00003 0.00727 0.00730 -1.02110 D156 -1.02407 -0.00016 -0.00003 -0.01064 -0.01067 -1.03475 D157 -3.11734 -0.00015 -0.00003 -0.01045 -0.01049 -3.12782 D158 1.07096 -0.00019 -0.00004 -0.01111 -0.01115 1.05981 D159 -3.06565 -0.00026 -0.00004 -0.01280 -0.01284 -3.07849 D160 1.12427 -0.00025 -0.00004 -0.01261 -0.01266 1.11161 D161 -0.97062 -0.00029 -0.00005 -0.01327 -0.01332 -0.98393 D162 1.19209 -0.00012 -0.00004 -0.01075 -0.01078 1.18131 D163 -0.90117 -0.00012 -0.00003 -0.01056 -0.01060 -0.91177 D164 -2.99606 -0.00016 -0.00004 -0.01122 -0.01126 -3.00731 D165 3.14009 0.00009 -0.00003 -0.00280 -0.00283 3.13726 D166 -0.00965 0.00023 -0.00003 -0.00113 -0.00117 -0.01081 D167 0.10416 -0.00037 0.00000 -0.00431 -0.00431 0.09984 D168 -3.04558 -0.00023 0.00000 -0.00264 -0.00265 -3.04823 D169 -3.13007 -0.00047 0.00004 0.00394 0.00398 -3.12609 D170 -0.05468 0.00007 0.00003 0.00819 0.00823 -0.04645 D171 -0.09163 0.00041 0.00001 0.00499 0.00500 -0.08663 D172 2.98377 0.00095 -0.00001 0.00924 0.00925 2.99301 D173 3.10818 0.00010 0.00000 0.00066 0.00065 3.10883 D174 -0.04242 0.00002 -0.00001 -0.00002 -0.00003 -0.04245 D175 -0.02585 -0.00005 0.00000 -0.00086 -0.00087 -0.02671 D176 3.10674 -0.00013 -0.00001 -0.00153 -0.00154 3.10520 D177 0.15364 0.00062 0.00007 0.02552 0.02559 0.17923 D178 2.20177 0.00062 0.00005 0.02153 0.02158 2.22335 D179 -1.91530 0.00017 0.00008 0.02413 0.02421 -1.89109 D180 -2.99595 0.00076 0.00007 0.02715 0.02722 -2.96873 D181 -0.94782 0.00076 0.00005 0.02316 0.02321 -0.92461 D182 1.21829 0.00032 0.00008 0.02576 0.02584 1.24413 D183 3.12114 0.00027 0.00003 0.00747 0.00750 3.12864 D184 -0.03228 0.00024 0.00001 0.00363 0.00364 -0.02863 D185 -0.02950 0.00019 0.00003 0.00678 0.00681 -0.02269 D186 3.10027 0.00016 0.00001 0.00295 0.00295 3.10322 D187 -3.10009 -0.00032 0.00000 -0.00377 -0.00377 -3.10386 D188 0.04532 -0.00013 -0.00001 -0.00290 -0.00290 0.04242 D189 0.02970 -0.00035 -0.00003 -0.00759 -0.00762 0.02208 D190 -3.10808 -0.00017 -0.00003 -0.00672 -0.00675 -3.11482 D191 0.01665 -0.00016 0.00000 -0.00139 -0.00140 0.01525 D192 -3.06041 -0.00065 0.00001 -0.00576 -0.00574 -3.06615 D193 -3.12110 0.00002 -0.00001 -0.00052 -0.00053 -3.12163 D194 0.08503 -0.00047 0.00000 -0.00489 -0.00488 0.08015 D195 0.67499 -0.00017 0.00004 0.00598 0.00602 0.68101 D196 2.76157 -0.00089 0.00002 0.00075 0.00077 2.76234 D197 -1.37514 -0.00013 0.00002 0.00417 0.00420 -1.37094 D198 -2.53312 0.00043 0.00002 0.01046 0.01049 -2.52264 D199 -0.44654 -0.00029 0.00000 0.00523 0.00523 -0.44131 D200 1.69993 0.00047 0.00001 0.00865 0.00866 1.70859 D201 -0.95898 -0.00007 0.00001 0.00199 0.00200 -0.95698 D202 -3.05186 -0.00004 0.00001 0.00334 0.00335 -3.04851 D203 1.14189 0.00002 0.00002 0.00407 0.00409 1.14598 D204 1.11520 0.00003 0.00000 0.00174 0.00173 1.11694 D205 -0.97769 0.00006 0.00001 0.00308 0.00309 -0.97460 D206 -3.06712 0.00012 0.00001 0.00382 0.00383 -3.06329 D207 -3.13512 0.00001 -0.00002 -0.00159 -0.00161 -3.13673 D208 1.05518 0.00004 -0.00001 -0.00025 -0.00026 1.05492 D209 -1.03426 0.00010 -0.00001 0.00049 0.00048 -1.03378 D210 -1.16425 0.00020 0.00001 0.00445 0.00446 -1.15979 D211 3.02689 0.00023 0.00001 0.00417 0.00418 3.03107 D212 0.92894 0.00011 0.00001 0.00344 0.00345 0.93239 D213 3.03736 -0.00012 0.00001 0.00216 0.00217 3.03953 D214 0.94531 -0.00009 0.00001 0.00189 0.00189 0.94721 D215 -1.15264 -0.00021 0.00001 0.00115 0.00116 -1.15148 D216 1.01867 0.00016 0.00004 0.00852 0.00856 1.02723 D217 -1.07337 0.00019 0.00004 0.00824 0.00828 -1.06510 D218 3.11186 0.00006 0.00004 0.00751 0.00755 3.11941 D219 -0.92163 0.00027 -0.00001 -0.00094 -0.00096 -0.92260 D220 -3.01782 0.00034 -0.00001 -0.00040 -0.00041 -3.01823 D221 1.19343 0.00038 0.00001 0.00234 0.00234 1.19577 D222 1.17874 -0.00023 -0.00002 -0.00332 -0.00333 1.17541 D223 -0.91745 -0.00016 -0.00001 -0.00277 -0.00278 -0.92023 D224 -2.98938 -0.00012 0.00000 -0.00004 -0.00003 -2.98941 D225 -3.06919 -0.00027 -0.00002 -0.00385 -0.00387 -3.07306 D226 1.11781 -0.00020 -0.00001 -0.00331 -0.00332 1.11449 D227 -0.95413 -0.00016 0.00000 -0.00057 -0.00056 -0.95469 D228 -1.15642 0.00040 0.00004 0.00959 0.00963 -1.14679 D229 3.04095 0.00048 0.00005 0.01125 0.01130 3.05225 D230 0.93939 0.00037 0.00004 0.00924 0.00927 0.94866 D231 3.07557 0.00004 0.00002 0.00622 0.00624 3.08181 D232 0.98975 0.00012 0.00003 0.00788 0.00791 0.99766 D233 -1.11181 0.00001 0.00002 0.00587 0.00588 -1.10593 D234 1.05534 -0.00011 0.00002 0.00834 0.00837 1.06371 D235 -1.03048 -0.00003 0.00003 0.01000 0.01004 -1.02044 D236 -3.13204 -0.00014 0.00002 0.00799 0.00801 -3.12403 D237 -3.04111 -0.00150 0.00007 -0.01707 -0.01702 -3.05812 D238 0.17509 -0.00103 -0.00005 -0.02912 -0.02920 0.14589 D239 -0.02719 0.00020 -0.00006 -0.00280 -0.00286 -0.03005 D240 -3.09418 0.00067 -0.00018 -0.01486 -0.01504 -3.10922 D241 3.06227 0.00137 -0.00003 0.02261 0.02256 3.08484 D242 -0.14434 0.00129 0.00001 0.02316 0.02315 -0.12119 D243 0.03589 -0.00009 0.00009 0.00933 0.00942 0.04531 D244 3.11246 -0.00016 0.00013 0.00987 0.01001 3.12246 D245 -3.12808 0.00010 -0.00001 -0.00198 -0.00200 -3.13008 D246 0.00656 -0.00014 0.00000 -0.00454 -0.00454 0.00202 D247 -0.05579 -0.00033 0.00009 0.00942 0.00949 -0.04630 D248 3.07886 -0.00057 0.00010 0.00687 0.00695 3.08581 D249 -0.24395 -0.00033 0.00014 0.01452 0.01465 -0.22930 D250 1.80311 -0.00068 0.00017 0.01889 0.01906 1.82217 D251 -2.32825 -0.00046 0.00017 0.01826 0.01843 -2.30982 D252 2.97058 0.00009 0.00003 0.00265 0.00267 2.97325 D253 -1.26555 -0.00025 0.00006 0.00702 0.00708 -1.25846 D254 0.88628 -0.00003 0.00006 0.00640 0.00645 0.89273 D255 -3.14061 0.00010 0.00000 0.00230 0.00230 -3.13831 D256 0.00575 -0.00005 0.00004 0.00526 0.00529 0.01105 D257 -0.00600 -0.00015 0.00001 -0.00029 -0.00029 -0.00629 D258 3.14036 -0.00029 0.00005 0.00267 0.00271 -3.14012 D259 3.13580 0.00015 -0.00004 -0.00183 -0.00187 3.13393 D260 0.00334 0.00017 -0.00001 0.00155 0.00154 0.00488 D261 -0.00103 0.00001 0.00000 0.00112 0.00112 0.00009 D262 -3.13349 0.00002 0.00003 0.00450 0.00453 -3.12897 D263 -0.02442 -0.00010 -0.00005 -0.00885 -0.00890 -0.03332 D264 -3.10439 -0.00006 -0.00009 -0.00917 -0.00926 -3.11365 D265 3.12631 -0.00009 -0.00002 -0.00548 -0.00551 3.12080 D266 0.04635 -0.00005 -0.00006 -0.00580 -0.00587 0.04048 D267 0.35874 0.00083 0.00003 0.03768 0.03771 0.39646 D268 2.43608 0.00062 0.00000 0.03318 0.03318 2.46926 D269 -1.67430 0.00090 0.00003 0.03791 0.03794 -1.63637 D270 -2.84679 0.00078 0.00007 0.03820 0.03827 -2.80852 D271 -0.76945 0.00057 0.00004 0.03370 0.03374 -0.73571 D272 1.40335 0.00085 0.00007 0.03843 0.03850 1.44185 D273 -0.93190 -0.00015 -0.00002 -0.00588 -0.00590 -0.93781 D274 -3.02607 -0.00012 -0.00002 -0.00638 -0.00641 -3.03248 D275 1.16351 -0.00006 -0.00002 -0.00566 -0.00568 1.15783 D276 1.12429 -0.00013 0.00001 -0.00071 -0.00071 1.12359 D277 -0.96987 -0.00010 0.00001 -0.00121 -0.00121 -0.97108 D278 -3.06348 -0.00004 0.00001 -0.00050 -0.00049 -3.06396 D279 -3.12333 -0.00011 0.00000 -0.00297 -0.00297 -3.12630 D280 1.06569 -0.00007 0.00000 -0.00347 -0.00347 1.06222 D281 -1.02791 -0.00002 0.00000 -0.00275 -0.00275 -1.03066 D282 -1.18111 0.00000 0.00000 0.00231 0.00231 -1.17879 D283 3.02263 0.00011 0.00001 0.00414 0.00416 3.02679 D284 0.93236 0.00009 0.00001 0.00431 0.00433 0.93669 D285 3.00728 -0.00015 0.00002 0.00323 0.00324 3.01052 D286 0.92784 -0.00004 0.00002 0.00506 0.00508 0.93292 D287 -1.16244 -0.00007 0.00003 0.00523 0.00525 -1.15719 D288 0.96927 0.00016 0.00001 0.00326 0.00327 0.97254 D289 -1.11017 0.00027 0.00001 0.00509 0.00511 -1.10507 D290 3.08274 0.00024 0.00002 0.00526 0.00528 3.08802 D291 -0.92329 0.00019 0.00001 0.00638 0.00639 -0.91691 D292 -3.01106 0.00020 0.00002 0.00760 0.00762 -3.00343 D293 1.19136 0.00025 0.00003 0.00897 0.00900 1.20036 D294 1.16540 0.00015 0.00000 0.00515 0.00515 1.17055 D295 -0.92236 0.00015 0.00001 0.00637 0.00638 -0.91598 D296 -3.00314 0.00021 0.00001 0.00775 0.00776 -2.99537 D297 -3.08055 -0.00003 -0.00001 0.00255 0.00254 -3.07801 D298 1.11487 -0.00003 0.00000 0.00378 0.00377 1.11864 D299 -0.96590 0.00003 0.00000 0.00515 0.00515 -0.96075 D300 -1.04623 0.00011 -0.00002 -0.00472 -0.00474 -1.05098 D301 -3.13942 0.00009 -0.00002 -0.00468 -0.00470 3.13907 D302 1.04749 0.00012 -0.00002 -0.00461 -0.00463 1.04285 D303 -3.09035 -0.00017 -0.00003 -0.00660 -0.00662 -3.09698 D304 1.09965 -0.00018 -0.00003 -0.00655 -0.00658 1.09307 D305 -0.99663 -0.00015 -0.00003 -0.00649 -0.00651 -1.00315 D306 1.15718 -0.00016 -0.00001 -0.00256 -0.00256 1.15461 D307 -0.93601 -0.00017 0.00000 -0.00252 -0.00252 -0.93853 D308 -3.03229 -0.00014 -0.00001 -0.00245 -0.00245 -3.03474 Item Value Threshold Converged? Maximum Force 0.004161 0.000450 NO RMS Force 0.000604 0.000300 NO Maximum Displacement 0.449226 0.001800 NO RMS Displacement 0.128069 0.001200 NO Predicted change in Energy=-1.149182D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 16:40:24 2017, MaxMem= 2147483648 cpu: 120.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.38D-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 0.010161 -0.140688 -1.130542 2 33 0 -1.837068 -0.171320 0.857367 3 33 0 1.831359 0.114030 0.868220 4 6 0 -3.590769 -0.890317 0.201025 5 6 0 -3.669262 -2.087771 -0.551952 6 6 0 -4.931421 -2.561466 -0.944708 7 1 0 -4.992144 -3.459675 -1.556286 8 6 0 -6.100097 -1.915284 -0.557398 9 1 0 -7.070134 -2.298528 -0.870179 10 6 0 -6.020570 -0.783677 0.252218 11 1 0 -6.938051 -0.301278 0.579783 12 6 0 -4.784781 -0.252572 0.641355 13 6 0 -2.450943 -2.911391 -0.969646 14 1 0 -1.570863 -2.529346 -0.442356 15 6 0 -2.582887 -4.391804 -0.560075 16 1 0 -2.740335 -4.484772 0.521526 17 1 0 -1.664106 -4.928574 -0.825983 18 1 0 -3.424976 -4.876505 -1.070580 19 6 0 -2.182497 -2.787434 -2.482672 20 1 0 -3.033522 -3.178970 -3.056468 21 1 0 -1.283015 -3.355140 -2.757950 22 1 0 -2.031501 -1.739820 -2.773074 23 6 0 -4.764037 0.940484 1.599208 24 1 0 -3.853299 1.518237 1.412501 25 6 0 -5.938101 1.924107 1.444520 26 1 0 -6.026079 2.295322 0.416090 27 1 0 -5.774338 2.783354 2.107486 28 1 0 -6.895342 1.468069 1.728751 29 6 0 -4.700054 0.417698 3.051684 30 1 0 -5.611780 -0.148375 3.287034 31 1 0 -4.617661 1.254659 3.759457 32 1 0 -3.835081 -0.242356 3.191033 33 6 0 -1.770738 1.732856 0.115277 34 6 0 -2.276501 2.145725 -1.157670 35 6 0 -2.176798 3.499679 -1.522153 36 1 0 -2.582617 3.814173 -2.481380 37 6 0 -1.576573 4.435814 -0.691798 38 1 0 -1.517159 5.480512 -0.992749 39 6 0 -1.039699 4.025756 0.528244 40 1 0 -0.557849 4.759117 1.169620 41 6 0 -1.111154 2.693599 0.944999 42 6 0 -2.949103 1.215553 -2.166413 43 1 0 -2.844677 0.185828 -1.816776 44 6 0 -4.456488 1.518126 -2.275483 45 1 0 -4.946752 1.433870 -1.303441 46 1 0 -4.934376 0.807531 -2.962304 47 1 0 -4.612195 2.535107 -2.661966 48 6 0 -2.305984 1.295539 -3.567532 49 1 0 -2.425416 2.292805 -4.009775 50 1 0 -2.793005 0.572060 -4.234779 51 1 0 -1.233515 1.065106 -3.529272 52 6 0 -0.549377 2.339034 2.320882 53 1 0 -0.353372 1.262800 2.340268 54 6 0 0.787197 3.025610 2.648473 55 1 0 1.539161 2.814338 1.880096 56 1 0 1.160724 2.645822 3.607866 57 1 0 0.685121 4.114860 2.738818 58 6 0 -1.611152 2.635758 3.400313 59 1 0 -1.891853 3.697893 3.378668 60 1 0 -1.219579 2.399778 4.399603 61 1 0 -2.512357 2.035042 3.230116 62 6 0 3.487848 1.001622 0.159194 63 6 0 3.406847 2.187934 -0.610861 64 6 0 4.592589 2.775961 -1.081042 65 1 0 4.530069 3.669957 -1.698558 66 6 0 5.837522 2.245887 -0.763917 67 1 0 6.746212 2.707650 -1.147019 68 6 0 5.915023 1.127466 0.065375 69 1 0 6.892386 0.738615 0.338719 70 6 0 4.762097 0.495756 0.545662 71 6 0 2.091833 2.876860 -0.976383 72 1 0 1.279286 2.418370 -0.403564 73 6 0 2.091994 4.371048 -0.595682 74 1 0 2.329773 4.506929 0.466140 75 1 0 1.100135 4.798873 -0.787998 76 1 0 2.828893 4.931661 -1.185192 77 6 0 1.762563 2.705837 -2.473615 78 1 0 2.497295 3.241443 -3.090107 79 1 0 0.763704 3.108969 -2.690233 80 1 0 1.780360 1.648676 -2.766740 81 6 0 4.905866 -0.665364 1.531464 82 1 0 4.115842 -1.396514 1.321678 83 6 0 6.241977 -1.426098 1.454569 84 1 0 6.469287 -1.763423 0.435811 85 1 0 6.190956 -2.307000 2.106908 86 1 0 7.078000 -0.804961 1.802443 87 6 0 4.703711 -0.138359 2.972271 88 1 0 5.518933 0.551465 3.230237 89 1 0 4.712180 -0.970323 3.690464 90 1 0 3.751513 0.395851 3.072838 91 6 0 1.886486 -1.804771 0.156896 92 6 0 2.389600 -2.207104 -1.125188 93 6 0 2.269743 -3.551593 -1.517275 94 1 0 2.663337 -3.850378 -2.485870 95 6 0 1.674960 -4.498673 -0.696381 96 1 0 1.595362 -5.535528 -1.018884 97 6 0 1.170782 -4.108682 0.543421 98 1 0 0.698954 -4.851169 1.181366 99 6 0 1.243929 -2.782790 0.980213 100 6 0 3.129700 -1.278786 -2.083519 101 1 0 2.998668 -0.249868 -1.742991 102 6 0 4.639138 -1.593815 -2.054563 103 1 0 5.026076 -1.563211 -1.034436 104 1 0 5.192294 -0.860043 -2.654810 105 1 0 4.821636 -2.596242 -2.466322 106 6 0 2.609202 -1.351264 -3.533062 107 1 0 2.826766 -2.322941 -3.995148 108 1 0 3.103800 -0.578228 -4.135770 109 1 0 1.525072 -1.184154 -3.575660 110 6 0 0.696804 -2.460615 2.370547 111 1 0 0.510399 -1.383609 2.426716 112 6 0 -0.635272 -3.162578 2.692637 113 1 0 -1.380444 -2.981614 1.909905 114 1 0 -1.031298 -2.774898 3.639854 115 1 0 -0.510283 -4.247748 2.804424 116 6 0 1.768864 -2.793441 3.430027 117 1 0 2.029859 -3.859870 3.387654 118 1 0 1.395706 -2.566177 4.438295 119 1 0 2.679461 -2.206894 3.256223 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759633 0.0454278 0.0395473 Leave Link 202 at Wed Mar 8 16:40:25 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9652.0648510998 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= -0.3551550941 Hartrees. Nuclear repulsion after empirical dispersion term = 9651.7096960057 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 16:40:25 2017, MaxMem= 2147483648 cpu: 0.9 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136136 LenP2D= 283213. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.87D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.43D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.6608745090 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 1462 1473 1479 1484 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 16:50:49 2017, MaxMem= 2147483648 cpu: 3455.0 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 16:50:50 2017, MaxMem= 2147483648 cpu: 5.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999987 0.004344 -0.001436 0.002123 Ang= 0.58 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.78878995209 Leave Link 401 at Wed Mar 8 16:51:33 2017, MaxMem= 2147483648 cpu: 236.9 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.62095344628 DIIS: error= 2.50D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.62095344628 IErMin= 1 ErrMin= 2.50D-03 ErrMax= 2.50D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.46D-02 BMatP= 2.46D-02 IDIUse=3 WtCom= 9.75D-01 WtEn= 2.50D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 GapD= 0.445 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.78D-04 MaxDP=1.14D-02 OVMax= 2.69D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.78D-04 CP: 9.99D-01 E= -6346.65755408879 Delta-E= -0.036600642508 Rises=F Damp=F DIIS: error= 3.46D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.65755408879 IErMin= 2 ErrMin= 3.46D-04 ErrMax= 3.46D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.65D-04 BMatP= 2.46D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.46D-03 Coeff-Com: 0.302D-01 0.970D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.301D-01 0.970D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=1.18D-04 MaxDP=1.42D-02 DE=-3.66D-02 OVMax= 2.86D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.14D-04 CP: 9.99D-01 8.47D-01 E= -6346.65197099744 Delta-E= 0.005583091346 Rises=F Damp=F DIIS: error= 1.09D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.65755408879 IErMin= 2 ErrMin= 3.46D-04 ErrMax= 1.09D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.21D-03 BMatP= 6.65D-04 IDIUse=3 WtCom= 2.32D-01 WtEn= 7.68D-01 Coeff-Com: -0.638D-03 0.742D+00 0.258D+00 Coeff-En: 0.000D+00 0.817D+00 0.183D+00 Coeff: -0.148D-03 0.799D+00 0.201D+00 Gap= 0.076 Goal= None Shift= 0.000 RMSDP=5.73D-05 MaxDP=6.49D-03 DE= 5.58D-03 OVMax= 1.59D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 1.20D-05 CP: 9.99D-01 9.18D-01 5.23D-01 E= -6346.65808623949 Delta-E= -0.006115242048 Rises=F Damp=F DIIS: error= 2.01D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.65808623949 IErMin= 4 ErrMin= 2.01D-04 ErrMax= 2.01D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-04 BMatP= 6.65D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.01D-03 Coeff-Com: -0.159D-02 0.452D+00 0.548D-01 0.495D+00 Coeff-En: 0.000D+00 0.335D+00 0.000D+00 0.665D+00 Coeff: -0.159D-02 0.451D+00 0.547D-01 0.496D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.45D-05 MaxDP=3.43D-03 DE=-6.12D-03 OVMax= 5.99D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 4.58D-06 CP: 9.99D-01 9.50D-01 3.21D-01 6.53D-01 E= -6346.65842256148 Delta-E= -0.000336321986 Rises=F Damp=F DIIS: error= 4.99D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.65842256148 IErMin= 5 ErrMin= 4.99D-05 ErrMax= 4.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.55D-06 BMatP= 2.61D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.856D-03 0.215D+00 0.662D-02 0.325D+00 0.454D+00 Coeff: -0.856D-03 0.215D+00 0.662D-02 0.325D+00 0.454D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=3.50D-04 DE=-3.36D-04 OVMax= 9.25D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.65910074959 Delta-E= -0.000678188111 Rises=F Damp=F DIIS: error= 3.40D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65910074959 IErMin= 1 ErrMin= 3.40D-05 ErrMax= 3.40D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.67D-06 BMatP= 9.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.41D-06 MaxDP=3.50D-04 DE=-6.78D-04 OVMax= 1.69D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -6346.65909928312 Delta-E= 0.000001466471 Rises=F Damp=F DIIS: error= 6.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.65910074959 IErMin= 1 ErrMin= 3.40D-05 ErrMax= 6.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 9.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.523D+00 0.477D+00 Coeff: 0.523D+00 0.477D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=4.46D-06 MaxDP=5.78D-04 DE= 1.47D-06 OVMax= 1.45D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.44D-06 CP: 1.00D+00 9.83D-01 E= -6346.65909939841 Delta-E= -0.000000115291 Rises=F Damp=F DIIS: error= 6.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 1 EnMin= -6346.65910074959 IErMin= 1 ErrMin= 3.40D-05 ErrMax= 6.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 9.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.389D-01 0.483D+00 0.478D+00 Coeff: 0.389D-01 0.483D+00 0.478D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.99D-06 MaxDP=3.24D-04 DE=-1.15D-07 OVMax= 8.39D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.87D-06 CP: 1.00D+00 1.00D+00 4.84D-01 E= -6346.65911089771 Delta-E= -0.000011499304 Rises=F Damp=F DIIS: error= 1.36D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.65911089771 IErMin= 4 ErrMin= 1.36D-05 ErrMax= 1.36D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.70D-07 BMatP= 9.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-02 0.305D+00 0.336D+00 0.365D+00 Coeff: -0.567D-02 0.305D+00 0.336D+00 0.365D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=8.61D-07 MaxDP=1.24D-04 DE=-1.15D-05 OVMax= 2.92D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 5.03D-07 CP: 1.00D+00 1.00D+00 5.47D-01 6.61D-01 E= -6346.65911173549 Delta-E= -0.000000837781 Rises=F Damp=F DIIS: error= 3.16D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.65911173549 IErMin= 5 ErrMin= 3.16D-06 ErrMax= 3.16D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.83D-08 BMatP= 7.70D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-02 0.174D+00 0.195D+00 0.242D+00 0.393D+00 Coeff: -0.542D-02 0.174D+00 0.195D+00 0.242D+00 0.393D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.04D-07 MaxDP=4.42D-05 DE=-8.38D-07 OVMax= 7.75D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.84D-07 CP: 1.00D+00 1.00D+00 5.41D-01 5.97D-01 5.87D-01 E= -6346.65911178062 Delta-E= -0.000000045131 Rises=F Damp=F DIIS: error= 1.11D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.65911178062 IErMin= 6 ErrMin= 1.11D-06 ErrMax= 1.11D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.93D-09 BMatP= 3.83D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.255D-02 0.677D-01 0.768D-01 0.103D+00 0.271D+00 0.485D+00 Coeff: -0.255D-02 0.677D-01 0.768D-01 0.103D+00 0.271D+00 0.485D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=8.08D-08 MaxDP=1.78D-05 DE=-4.51D-08 OVMax= 2.43D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.96D-08 CP: 1.00D+00 1.00D+00 5.40D-01 5.76D-01 5.91D-01 CP: 8.19D-01 E= -6346.65911178434 Delta-E= -0.000000003716 Rises=F Damp=F DIIS: error= 7.71D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.65911178434 IErMin= 7 ErrMin= 7.71D-07 ErrMax= 7.71D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.61D-09 BMatP= 4.93D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.112D-02 0.238D-01 0.272D-01 0.394D-01 0.142D+00 0.376D+00 Coeff-Com: 0.392D+00 Coeff: -0.112D-02 0.238D-01 0.272D-01 0.394D-01 0.142D+00 0.376D+00 Coeff: 0.392D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.26D-08 MaxDP=3.25D-06 DE=-3.72D-09 OVMax= 1.18D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.06D-08 CP: 1.00D+00 1.00D+00 5.40D-01 5.81D-01 6.00D-01 CP: 7.90D-01 6.40D-01 E= -6346.65911178624 Delta-E= -0.000000001895 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.65911178624 IErMin= 8 ErrMin= 1.88D-07 ErrMax= 1.88D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-10 BMatP= 1.61D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-03 0.754D-02 0.856D-02 0.136D-01 0.602D-01 0.184D+00 Coeff-Com: 0.250D+00 0.477D+00 Coeff: -0.421D-03 0.754D-02 0.856D-02 0.136D-01 0.602D-01 0.184D+00 Coeff: 0.250D+00 0.477D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=1.54D-06 DE=-1.90D-09 OVMax= 2.73D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.24D-09 CP: 1.00D+00 1.00D+00 5.40D-01 5.85D-01 6.06D-01 CP: 7.73D-01 6.50D-01 8.01D-01 E= -6346.65911178621 Delta-E= 0.000000000027 Rises=F Damp=F DIIS: error= 8.14D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -6346.65911178624 IErMin= 9 ErrMin= 8.14D-08 ErrMax= 8.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.06D-11 BMatP= 1.06D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.155D-03 0.213D-02 0.239D-02 0.443D-02 0.240D-01 0.801D-01 Coeff-Com: 0.122D+00 0.333D+00 0.432D+00 Coeff: -0.155D-03 0.213D-02 0.239D-02 0.443D-02 0.240D-01 0.801D-01 Coeff: 0.122D+00 0.333D+00 0.432D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=4.75D-09 MaxDP=8.07D-07 DE= 2.73D-11 OVMax= 1.22D-06 SCF Done: E(RB97D) = -6346.65911179 A.U. after 14 cycles NFock= 14 Conv=0.48D-08 -V/T= 2.0026 KE= 6.329957674105D+03 PE=-3.434607495273D+04 EE= 1.201774847084D+04 Leave Link 502 at Wed Mar 8 17:03:21 2017, MaxMem= 2147483648 cpu: 3947.7 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136136 LenP2D= 283213. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 17:03:31 2017, MaxMem= 2147483648 cpu: 54.3 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 17:03:31 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 17:05:16 2017, MaxMem= 2147483648 cpu: 582.5 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.10379937D-02-4.00716557D-02-5.06395615D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.001555818 0.000907831 0.001280977 2 33 0.000642393 0.000020413 0.000763249 3 33 0.003025928 -0.000761205 0.000181408 4 6 -0.000137593 0.000798190 -0.000274008 5 6 0.000264781 0.000111313 0.000408969 6 6 0.000409585 -0.000175245 0.000046092 7 1 0.000075542 -0.000249765 0.000042117 8 6 -0.000030628 -0.000096686 -0.000224023 9 1 -0.000015000 -0.000146301 0.000075152 10 6 -0.000437589 0.000032812 -0.000419035 11 1 -0.000105687 -0.000110738 0.000011581 12 6 0.000024047 0.000325030 -0.000374726 13 6 -0.000484825 -0.000142084 -0.000174823 14 1 -0.000071223 0.000138548 0.000113757 15 6 -0.000274022 0.000381471 -0.000179445 16 1 -0.000154585 -0.000015053 0.000215026 17 1 0.000763687 -0.000087739 0.000064998 18 1 0.000293625 -0.000138652 -0.000156007 19 6 -0.000169305 0.000242957 0.000228992 20 1 -0.000001285 -0.000227984 0.000099769 21 1 0.000019618 0.000082556 -0.000176906 22 1 -0.000163648 -0.000108055 -0.000091422 23 6 0.000032914 -0.000216936 0.000245198 24 1 -0.000458689 -0.000430144 -0.000001267 25 6 0.000198958 0.000171228 0.000042661 26 1 0.000305024 -0.000163034 -0.000332087 27 1 -0.000108131 0.000237690 -0.000018362 28 1 -0.000094123 -0.000053964 0.000347921 29 6 -0.000105432 -0.000115045 0.000020136 30 1 -0.000007656 -0.000153744 0.000047561 31 1 -0.000156639 -0.000150935 -0.000022911 32 1 0.000042856 -0.000032141 -0.000233597 33 6 0.000455863 -0.000326667 -0.000344814 34 6 0.000083449 -0.000146496 0.000869414 35 6 -0.000420486 0.000444694 -0.000295258 36 1 -0.000082474 0.000012265 -0.000137554 37 6 -0.000891911 -0.000770616 0.000205317 38 1 0.000110064 0.000082315 -0.000201716 39 6 -0.001039518 -0.001022436 0.001335760 40 1 0.000035224 -0.000232807 -0.000059936 41 6 -0.000025406 -0.000169549 -0.000418957 42 6 -0.000759935 -0.000026757 -0.000634396 43 1 -0.000679056 -0.000231806 0.000172522 44 6 0.000031875 0.000083176 -0.000146505 45 1 -0.000384979 0.000020138 0.000805810 46 1 -0.000012407 -0.000097131 -0.000089499 47 1 -0.000038595 -0.000054231 0.000081812 48 6 -0.000047430 -0.000132385 0.000063897 49 1 -0.000322167 0.000017431 -0.000057022 50 1 0.000201555 -0.000168030 -0.000046618 51 1 -0.000357939 -0.000124893 -0.000513766 52 6 -0.000897890 0.000490847 0.000154741 53 1 -0.000422384 0.000593459 0.000853615 54 6 -0.000448918 0.000080299 -0.000136244 55 1 -0.000434545 0.000774789 -0.000001582 56 1 0.000379337 0.000027646 0.000000934 57 1 -0.000325399 0.000166032 0.000337266 58 6 0.000093682 -0.000203968 -0.000233986 59 1 -0.000029861 0.000286948 0.000099099 60 1 0.000164711 -0.000160225 0.000072711 61 1 -0.000013104 0.000638296 -0.000229659 62 6 0.000705732 -0.000951659 0.000125980 63 6 -0.000847469 0.000076780 -0.000127257 64 6 -0.000630682 0.000369978 0.000179551 65 1 -0.000125430 -0.000079033 -0.000178853 66 6 0.000216323 -0.000232908 -0.000215448 67 1 -0.000047384 0.000306897 0.000069732 68 6 0.000202722 0.000404103 -0.000421196 69 1 0.000084045 0.000094764 -0.000152126 70 6 -0.000352518 -0.000250615 0.000051415 71 6 -0.000077866 0.000029320 -0.000066639 72 1 0.000324087 0.000335030 -0.000166272 73 6 -0.000080974 0.000339479 -0.001264574 74 1 0.000073658 -0.000161514 0.000173604 75 1 0.001916429 0.000490742 -0.000338400 76 1 0.000325545 0.000233140 -0.000224865 77 6 -0.000426883 0.000364210 0.000156836 78 1 0.000360978 0.000051213 -0.000177327 79 1 0.000056325 0.000359035 -0.000041813 80 1 0.000365065 0.000135925 -0.000300769 81 6 -0.000179491 0.000271543 0.000276225 82 1 -0.000357872 -0.000131765 -0.000197049 83 6 0.000040850 -0.000242327 0.000534088 84 1 0.000096543 0.000226116 0.000222111 85 1 0.000256005 -0.000054453 0.000167798 86 1 0.000115051 0.000220464 0.000155570 87 6 0.000078330 -0.000464707 -0.000005854 88 1 -0.000094464 0.000213619 -0.000068788 89 1 0.000209250 0.000068344 0.000017099 90 1 0.000039529 -0.000078114 -0.000089595 91 6 -0.000011937 -0.000061161 -0.001060276 92 6 0.000897018 0.000430206 0.001052394 93 6 0.000340721 0.000370806 -0.000021306 94 1 0.000241801 -0.000090047 -0.000248588 95 6 0.000064831 -0.000338564 0.000077659 96 1 0.000170838 -0.000107670 0.000016030 97 6 -0.000719431 -0.001135401 -0.000154527 98 1 0.000188832 -0.000148526 0.000278991 99 6 -0.000871829 0.000448334 0.000291832 100 6 -0.000277381 -0.000090041 -0.000051841 101 1 0.000223673 0.000148941 0.000430093 102 6 -0.000369168 -0.000021065 -0.000584003 103 1 -0.000264302 -0.000335946 -0.000247775 104 1 0.000024518 0.000004586 -0.000162227 105 1 0.000068911 -0.000106752 -0.000016425 106 6 -0.000272094 0.000000779 -0.000273829 107 1 0.000119943 -0.000169480 0.000173417 108 1 0.000036929 0.000091487 -0.000237699 109 1 0.000076824 0.000003362 -0.000155764 110 6 0.000557475 -0.000262753 0.000314338 111 1 -0.000701319 -0.000829750 -0.000046925 112 6 0.000166222 0.000464903 -0.000014643 113 1 -0.000103853 -0.000189687 -0.000480014 114 1 -0.000152286 0.000087597 0.000059473 115 1 0.000087349 -0.000031281 0.000239111 116 6 -0.000198104 0.000394424 -0.000376988 117 1 -0.000001574 -0.000190958 0.000171053 118 1 -0.000102846 0.000092518 0.000021573 119 1 -0.000065263 -0.000097399 -0.000148650 ------------------------------------------------------------------- Cartesian Forces: Max 0.003025928 RMS 0.000404345 Leave Link 716 at Wed Mar 8 17:05:16 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.017296037 RMS 0.002010579 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 = .20106D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 4 7 6 9 8 10 12 11 14 13 16 15 DE= 8.29D-04 DEPred=-1.15D-03 R=-7.22D-01 Trust test=-7.22D-01 RLast= 2.31D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 1 0 -1 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.67508. Iteration 1 RMS(Cart)= 0.08621413 RMS(Int)= 0.00061690 Iteration 2 RMS(Cart)= 0.00183817 RMS(Int)= 0.00000105 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00000102 ITry= 1 IFail=0 DXMaxC= 3.06D-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 5.12843 0.00493 -0.00804 0.00000 -0.00804 5.12040 R2 5.13251 0.00011 -0.00804 0.00000 -0.00804 5.12447 R3 3.79040 0.00060 0.00179 0.00000 0.00179 3.79219 R4 3.86401 0.00171 -0.00125 0.00000 -0.00125 3.86276 R5 3.79571 0.00346 0.00211 0.00000 0.00211 3.79782 R6 3.86855 0.00094 -0.00144 0.00000 -0.00144 3.86711 R7 2.67717 0.00004 0.00105 0.00000 0.00105 2.67822 R8 2.68997 0.00068 0.00215 0.00000 0.00215 2.69212 R9 2.65349 -0.00017 -0.00039 0.00000 -0.00039 2.65310 R10 2.88895 -0.00021 0.00078 0.00000 0.00078 2.88972 R11 2.05668 0.00024 0.00133 0.00000 0.00133 2.05801 R12 2.62758 -0.00001 -0.00102 0.00000 -0.00102 2.62655 R13 2.05770 0.00013 0.00151 0.00000 0.00151 2.05921 R14 2.63367 0.00047 -0.00115 0.00000 -0.00115 2.63252 R15 2.05431 0.00010 0.00113 0.00000 0.00113 2.05544 R16 2.64607 0.00087 0.00104 0.00000 0.00104 2.64711 R17 2.89152 -0.00058 0.00259 0.00000 0.00259 2.89411 R18 2.06883 0.00012 -0.00091 0.00000 -0.00091 2.06791 R19 2.91335 0.00015 0.00180 0.00000 0.00180 2.91516 R20 2.91329 -0.00011 0.00200 0.00000 0.00200 2.91529 R21 2.07293 0.00023 -0.00022 0.00000 -0.00022 2.07271 R22 2.07267 0.00074 -0.00048 0.00000 -0.00048 2.07219 R23 2.07411 0.00005 -0.00056 0.00000 -0.00056 2.07355 R24 2.07594 0.00017 -0.00052 0.00000 -0.00052 2.07542 R25 2.07624 0.00005 -0.00059 0.00000 -0.00059 2.07565 R26 2.07408 0.00003 -0.00060 0.00000 -0.00060 2.07348 R27 2.06845 -0.00054 -0.00102 0.00000 -0.00102 2.06743 R28 2.90912 -0.00029 0.00254 0.00000 0.00254 2.91165 R29 2.91966 -0.00025 0.00167 0.00000 0.00167 2.92133 R30 2.07286 0.00028 -0.00017 0.00000 -0.00017 2.07269 R31 2.07410 0.00024 -0.00061 0.00000 -0.00061 2.07349 R32 2.07446 0.00026 -0.00089 0.00000 -0.00089 2.07357 R33 2.07618 0.00015 -0.00052 0.00000 -0.00052 2.07566 R34 2.07718 -0.00008 -0.00048 0.00000 -0.00048 2.07670 R35 2.07291 -0.00001 -0.00026 0.00000 -0.00026 2.07265 R36 2.70346 0.00177 -0.00002 0.00000 -0.00002 2.70345 R37 2.70338 0.00262 0.00143 0.00000 0.00143 2.70481 R38 2.65638 -0.00008 0.00016 0.00000 0.00016 2.65654 R39 2.88774 0.00081 -0.00008 0.00000 -0.00008 2.88767 R40 2.05599 0.00015 0.00134 0.00000 0.00134 2.05734 R41 2.62264 -0.00148 -0.00093 0.00000 -0.00093 2.62171 R42 2.05754 0.00012 0.00142 0.00000 0.00142 2.05896 R43 2.63539 -0.00015 -0.00078 0.00000 -0.00078 2.63461 R44 2.05395 -0.00024 0.00116 0.00000 0.00116 2.05511 R45 2.64118 -0.00044 0.00044 0.00000 0.00044 2.64163 R46 2.88724 0.00088 0.00264 0.00000 0.00264 2.88988 R47 2.06446 -0.00015 -0.00048 0.00000 -0.00048 2.06399 R48 2.91267 0.00039 0.00224 0.00000 0.00224 2.91491 R49 2.91725 0.00033 0.00197 0.00000 0.00197 2.91921 R50 2.06346 0.00089 0.00007 0.00000 0.00007 2.06353 R51 2.07444 0.00012 -0.00054 0.00000 -0.00054 2.07390 R52 2.07686 -0.00006 -0.00055 0.00000 -0.00055 2.07632 R53 2.07387 0.00022 -0.00060 0.00000 -0.00060 2.07326 R54 2.07511 0.00018 -0.00068 0.00000 -0.00068 2.07444 R55 2.07419 -0.00036 -0.00040 0.00000 -0.00040 2.07378 R56 2.06757 -0.00044 -0.00082 0.00000 -0.00082 2.06675 R57 2.90621 0.00052 0.00311 0.00000 0.00311 2.90932 R58 2.91568 -0.00035 0.00170 0.00000 0.00170 2.91738 R59 2.07051 -0.00032 -0.00025 0.00000 -0.00025 2.07026 R60 2.07371 0.00016 -0.00059 0.00000 -0.00059 2.07312 R61 2.07444 0.00026 -0.00093 0.00000 -0.00093 2.07351 R62 2.07646 0.00017 -0.00056 0.00000 -0.00056 2.07590 R63 2.07663 0.00007 -0.00047 0.00000 -0.00047 2.07616 R64 2.07181 -0.00061 -0.00036 0.00000 -0.00036 2.07145 R65 2.67707 0.00389 0.00105 0.00000 0.00105 2.67813 R66 2.69176 0.00120 0.00213 0.00000 0.00213 2.69389 R67 2.65426 0.00053 -0.00002 0.00000 -0.00002 2.65424 R68 2.88917 -0.00250 0.00011 0.00000 0.00011 2.88928 R69 2.05665 0.00016 0.00141 0.00000 0.00141 2.05806 R70 2.62625 -0.00075 -0.00105 0.00000 -0.00105 2.62520 R71 2.05773 0.00014 0.00158 0.00000 0.00158 2.05930 R72 2.63520 -0.00142 -0.00088 0.00000 -0.00088 2.63432 R73 2.05378 0.00007 0.00106 0.00000 0.00106 2.05483 R74 2.64492 0.00024 0.00107 0.00000 0.00107 2.64599 R75 2.89114 0.00091 0.00361 0.00000 0.00361 2.89475 R76 2.06886 -0.00044 -0.00117 0.00000 -0.00117 2.06768 R77 2.91382 -0.00035 0.00223 0.00000 0.00223 2.91604 R78 2.91494 -0.00018 0.00238 0.00000 0.00238 2.91732 R79 2.07222 0.00007 -0.00031 0.00000 -0.00031 2.07191 R80 2.07337 -0.00189 -0.00056 0.00000 -0.00056 2.07281 R81 2.07425 0.00041 -0.00059 0.00000 -0.00059 2.07366 R82 2.07592 0.00028 -0.00065 0.00000 -0.00065 2.07527 R83 2.07626 -0.00014 -0.00056 0.00000 -0.00056 2.07569 R84 2.07339 0.00008 -0.00048 0.00000 -0.00048 2.07291 R85 2.07244 0.00019 -0.00101 0.00000 -0.00101 2.07144 R86 2.90909 0.00050 0.00357 0.00000 0.00357 2.91265 R87 2.92421 -0.00032 0.00211 0.00000 0.00211 2.92632 R88 2.07296 -0.00024 -0.00057 0.00000 -0.00057 2.07238 R89 2.07366 0.00025 -0.00049 0.00000 -0.00049 2.07317 R90 2.07506 0.00025 -0.00095 0.00000 -0.00095 2.07410 R91 2.07611 0.00019 -0.00062 0.00000 -0.00062 2.07549 R92 2.07701 0.00007 -0.00048 0.00000 -0.00048 2.07653 R93 2.07197 -0.00004 -0.00031 0.00000 -0.00031 2.07166 R94 2.71143 0.00046 0.00137 0.00000 0.00137 2.71280 R95 2.70386 0.00079 0.00274 0.00000 0.00274 2.70660 R96 2.65623 0.00041 0.00074 0.00000 0.00074 2.65696 R97 2.88325 0.00063 0.00283 0.00000 0.00283 2.88608 R98 2.05482 0.00035 0.00114 0.00000 0.00114 2.05596 R99 2.62161 0.00055 -0.00112 0.00000 -0.00112 2.62049 R100 2.05747 0.00017 0.00147 0.00000 0.00147 2.05894 R101 2.63439 0.00034 -0.00077 0.00000 -0.00077 2.63362 R102 2.05353 0.00031 0.00149 0.00000 0.00149 2.05502 R103 2.64165 0.00098 -0.00013 0.00000 -0.00013 2.64152 R104 2.88836 -0.00012 0.00120 0.00000 0.00120 2.88956 R105 2.06301 -0.00001 -0.00060 0.00000 -0.00060 2.06241 R106 2.91440 -0.00062 0.00172 0.00000 0.00172 2.91612 R107 2.91370 0.00045 0.00285 0.00000 0.00285 2.91655 R108 2.06259 -0.00043 -0.00019 0.00000 -0.00019 2.06239 R109 2.07414 0.00013 -0.00039 0.00000 -0.00039 2.07375 R110 2.07673 0.00012 -0.00073 0.00000 -0.00073 2.07601 R111 2.07441 0.00018 -0.00078 0.00000 -0.00078 2.07363 R112 2.07480 0.00025 -0.00064 0.00000 -0.00064 2.07416 R113 2.07447 -0.00008 -0.00054 0.00000 -0.00054 2.07392 R114 2.06823 -0.00009 -0.00051 0.00000 -0.00051 2.06772 R115 2.90976 -0.00034 0.00383 0.00000 0.00383 2.91359 R116 2.91691 -0.00036 0.00158 0.00000 0.00158 2.91849 R117 2.07069 0.00046 -0.00048 0.00000 -0.00048 2.07021 R118 2.07384 0.00016 -0.00056 0.00000 -0.00056 2.07328 R119 2.07501 0.00017 -0.00064 0.00000 -0.00064 2.07437 R120 2.07628 0.00016 -0.00056 0.00000 -0.00056 2.07572 R121 2.07655 0.00009 -0.00049 0.00000 -0.00049 2.07607 R122 2.07305 -0.00004 -0.00011 0.00000 -0.00011 2.07294 A1 1.48912 0.00912 0.00874 0.00000 0.00874 1.49786 A2 1.93850 -0.00721 -0.00151 0.00000 -0.00150 1.93700 A3 1.26774 0.01730 0.00620 0.00000 0.00620 1.27394 A4 1.81669 -0.01158 0.00255 0.00000 0.00254 1.81923 A5 1.91204 0.01007 0.00059 0.00000 0.00058 1.91263 A6 1.23919 -0.00328 0.00189 0.00000 0.00189 1.24108 A7 1.84349 -0.00274 -0.00200 0.00000 -0.00200 1.84149 A8 2.12392 -0.00487 0.00095 0.00000 0.00095 2.12487 A9 2.06186 0.00536 -0.00036 0.00000 -0.00036 2.06150 A10 2.09050 -0.00048 -0.00064 0.00000 -0.00064 2.08986 A11 2.07557 0.00112 0.00021 0.00000 0.00021 2.07578 A12 2.16089 -0.00194 0.00173 0.00000 0.00173 2.16262 A13 2.04673 0.00082 -0.00195 0.00000 -0.00195 2.04478 A14 2.07801 0.00032 0.00037 0.00000 0.00037 2.07838 A15 2.11859 -0.00052 0.00037 0.00000 0.00037 2.11896 A16 2.08653 0.00021 -0.00072 0.00000 -0.00072 2.08580 A17 2.10039 -0.00003 -0.00020 0.00000 -0.00020 2.10019 A18 2.08425 -0.00002 0.00009 0.00000 0.00009 2.08435 A19 2.09842 0.00005 0.00015 0.00000 0.00015 2.09856 A20 2.07967 -0.00032 -0.00214 0.00000 -0.00214 2.07753 A21 2.11738 0.00040 0.00096 0.00000 0.00096 2.11835 A22 2.08610 -0.00008 0.00118 0.00000 0.00118 2.08729 A23 2.07646 -0.00048 -0.00116 0.00000 -0.00116 2.07530 A24 2.13128 0.00156 0.00092 0.00000 0.00092 2.13220 A25 2.07336 -0.00108 0.00026 0.00000 0.00026 2.07362 A26 1.89763 -0.00033 -0.00098 0.00000 -0.00098 1.89664 A27 1.95686 0.00103 -0.00114 0.00000 -0.00114 1.95573 A28 1.94293 -0.00064 0.00004 0.00000 0.00004 1.94297 A29 1.85037 -0.00029 0.00137 0.00000 0.00137 1.85174 A30 1.88038 0.00041 -0.00003 0.00000 -0.00002 1.88035 A31 1.93141 -0.00019 0.00079 0.00000 0.00079 1.93220 A32 1.93437 -0.00008 -0.00117 0.00000 -0.00117 1.93320 A33 1.91117 0.00023 -0.00054 0.00000 -0.00054 1.91064 A34 1.94567 0.00015 -0.00291 0.00000 -0.00291 1.94277 A35 1.89421 -0.00008 0.00169 0.00000 0.00169 1.89590 A36 1.88711 0.00000 0.00125 0.00000 0.00125 1.88836 A37 1.89000 -0.00024 0.00187 0.00000 0.00187 1.89187 A38 1.92738 -0.00026 -0.00088 0.00000 -0.00088 1.92650 A39 1.92507 0.00026 -0.00162 0.00000 -0.00162 1.92345 A40 1.93947 0.00011 -0.00158 0.00000 -0.00158 1.93789 A41 1.89567 -0.00002 0.00110 0.00000 0.00110 1.89677 A42 1.88449 0.00002 0.00220 0.00000 0.00220 1.88669 A43 1.89049 -0.00010 0.00095 0.00000 0.00095 1.89144 A44 1.89237 0.00008 -0.00143 0.00000 -0.00143 1.89094 A45 2.00971 0.00001 0.00098 0.00000 0.00098 2.01068 A46 1.90205 -0.00026 -0.00109 0.00000 -0.00109 1.90097 A47 1.85477 -0.00025 0.00087 0.00000 0.00087 1.85563 A48 1.88021 0.00027 0.00068 0.00000 0.00068 1.88089 A49 1.92011 0.00018 0.00002 0.00000 0.00002 1.92012 A50 1.95154 -0.00053 -0.00317 0.00000 -0.00317 1.94838 A51 1.90257 0.00017 0.00045 0.00000 0.00045 1.90302 A52 1.95366 -0.00003 -0.00160 0.00000 -0.00160 1.95207 A53 1.88952 0.00017 0.00176 0.00000 0.00176 1.89128 A54 1.88957 0.00029 0.00037 0.00000 0.00037 1.88994 A55 1.87437 -0.00004 0.00251 0.00000 0.00251 1.87688 A56 1.91916 0.00002 -0.00059 0.00000 -0.00059 1.91857 A57 1.92921 0.00003 -0.00143 0.00000 -0.00143 1.92778 A58 1.93444 -0.00033 -0.00094 0.00000 -0.00094 1.93351 A59 1.89292 -0.00002 0.00147 0.00000 0.00147 1.89439 A60 1.89349 0.00011 0.00116 0.00000 0.00116 1.89465 A61 1.89364 0.00021 0.00044 0.00000 0.00044 1.89408 A62 2.18979 -0.00454 -0.00142 0.00000 -0.00142 2.18837 A63 2.01515 0.00606 0.00073 0.00000 0.00073 2.01588 A64 2.07746 -0.00137 0.00068 0.00000 0.00068 2.07814 A65 2.07557 0.00108 -0.00049 0.00000 -0.00049 2.07508 A66 2.17402 0.00090 0.00010 0.00000 0.00011 2.17413 A67 2.03348 -0.00200 0.00031 0.00000 0.00031 2.03379 A68 2.07210 0.00016 0.00096 0.00000 0.00096 2.07306 A69 2.12379 -0.00021 0.00018 0.00000 0.00018 2.12397 A70 2.08729 0.00005 -0.00114 0.00000 -0.00114 2.08615 A71 2.10067 -0.00004 -0.00015 0.00000 -0.00015 2.10052 A72 2.08470 -0.00003 0.00020 0.00000 0.00020 2.08490 A73 2.09778 0.00007 -0.00004 0.00000 -0.00004 2.09774 A74 2.08118 -0.00073 -0.00228 0.00000 -0.00228 2.07890 A75 2.11933 0.00151 0.00088 0.00000 0.00088 2.12021 A76 2.08267 -0.00078 0.00141 0.00000 0.00141 2.08408 A77 2.08373 -0.00092 -0.00163 0.00000 -0.00163 2.08211 A78 2.13646 0.00494 -0.00026 0.00000 -0.00026 2.13620 A79 2.06112 -0.00409 0.00215 0.00000 0.00216 2.06328 A80 1.89695 -0.00005 -0.00232 0.00000 -0.00232 1.89463 A81 1.93658 -0.00077 0.00018 0.00000 0.00018 1.93676 A82 1.96517 0.00106 0.00178 0.00000 0.00178 1.96695 A83 1.87671 -0.00017 -0.00088 0.00000 -0.00088 1.87583 A84 1.87496 0.00027 -0.00091 0.00000 -0.00091 1.87404 A85 1.91031 -0.00035 0.00192 0.00000 0.00193 1.91224 A86 1.94009 0.00001 -0.00118 0.00000 -0.00118 1.93891 A87 1.92085 -0.00001 -0.00100 0.00000 -0.00100 1.91985 A88 1.92314 0.00010 -0.00156 0.00000 -0.00156 1.92158 A89 1.88763 0.00001 0.00155 0.00000 0.00155 1.88918 A90 1.89741 -0.00008 0.00051 0.00000 0.00051 1.89792 A91 1.89368 -0.00005 0.00182 0.00000 0.00182 1.89549 A92 1.94711 -0.00040 -0.00084 0.00000 -0.00084 1.94627 A93 1.90985 0.00001 -0.00077 0.00000 -0.00077 1.90908 A94 1.94394 0.00080 -0.00269 0.00000 -0.00269 1.94124 A95 1.88134 0.00007 0.00209 0.00000 0.00209 1.88343 A96 1.88721 -0.00017 0.00097 0.00000 0.00098 1.88818 A97 1.89253 -0.00033 0.00147 0.00000 0.00147 1.89400 A98 1.88609 0.00005 -0.00148 0.00000 -0.00148 1.88462 A99 1.99081 0.00023 0.00133 0.00000 0.00133 1.99214 A100 1.90960 0.00046 -0.00064 0.00000 -0.00064 1.90895 A101 1.85425 0.00065 0.00132 0.00000 0.00132 1.85557 A102 1.87555 -0.00007 0.00114 0.00000 0.00114 1.87669 A103 1.94249 -0.00129 -0.00159 0.00000 -0.00159 1.94090 A104 1.94013 0.00097 -0.00221 0.00000 -0.00221 1.93792 A105 1.90451 0.00013 0.00004 0.00000 0.00004 1.90454 A106 1.96027 -0.00045 -0.00172 0.00000 -0.00172 1.95855 A107 1.88891 -0.00035 0.00208 0.00000 0.00208 1.89099 A108 1.88901 -0.00031 0.00046 0.00000 0.00046 1.88947 A109 1.87875 -0.00002 0.00160 0.00000 0.00160 1.88035 A110 1.92614 0.00005 -0.00101 0.00000 -0.00101 1.92513 A111 1.92802 -0.00018 -0.00134 0.00000 -0.00134 1.92668 A112 1.93017 0.00014 -0.00107 0.00000 -0.00107 1.92910 A113 1.89285 0.00003 0.00131 0.00000 0.00131 1.89416 A114 1.89292 -0.00008 0.00134 0.00000 0.00134 1.89426 A115 1.89274 0.00004 0.00089 0.00000 0.00089 1.89363 A116 2.11154 0.01427 0.00237 0.00000 0.00237 2.11391 A117 2.07721 -0.01125 -0.00249 0.00000 -0.00249 2.07472 A118 2.08981 -0.00301 0.00004 0.00000 0.00004 2.08986 A119 2.07633 -0.00051 -0.00067 0.00000 -0.00066 2.07567 A120 2.16094 0.00920 0.00310 0.00000 0.00310 2.16404 A121 2.04590 -0.00869 -0.00245 0.00000 -0.00245 2.04345 A122 2.07754 -0.00105 0.00022 0.00000 0.00022 2.07777 A123 2.11784 0.00187 0.00077 0.00000 0.00077 2.11861 A124 2.08776 -0.00082 -0.00099 0.00000 -0.00099 2.08677 A125 2.10078 0.00023 -0.00020 0.00000 -0.00020 2.10058 A126 2.08449 -0.00051 0.00016 0.00000 0.00016 2.08465 A127 2.09782 0.00028 0.00006 0.00000 0.00007 2.09788 A128 2.07889 -0.00005 -0.00211 0.00000 -0.00211 2.07678 A129 2.11797 -0.00027 0.00060 0.00000 0.00060 2.11857 A130 2.08632 0.00032 0.00151 0.00000 0.00151 2.08783 A131 2.07545 0.00243 -0.00124 0.00000 -0.00124 2.07421 A132 2.12753 -0.00241 -0.00145 0.00000 -0.00145 2.12608 A133 2.07858 -0.00003 0.00253 0.00000 0.00253 2.08111 A134 1.90135 0.00075 -0.00086 0.00000 -0.00086 1.90049 A135 1.95793 -0.00202 -0.00165 0.00000 -0.00165 1.95628 A136 1.94518 0.00053 -0.00105 0.00000 -0.00105 1.94413 A137 1.85118 0.00113 0.00344 0.00000 0.00344 1.85461 A138 1.87863 -0.00005 0.00021 0.00000 0.00021 1.87884 A139 1.92529 -0.00022 0.00020 0.00000 0.00020 1.92548 A140 1.93818 -0.00024 -0.00059 0.00000 -0.00059 1.93759 A141 1.91186 0.00014 -0.00048 0.00000 -0.00048 1.91138 A142 1.94163 -0.00021 -0.00326 0.00000 -0.00325 1.93838 A143 1.89382 0.00026 0.00129 0.00000 0.00129 1.89511 A144 1.88724 0.00017 0.00093 0.00000 0.00093 1.88817 A145 1.88979 -0.00010 0.00230 0.00000 0.00230 1.89208 A146 1.92612 -0.00011 -0.00154 0.00000 -0.00154 1.92458 A147 1.92277 -0.00010 -0.00104 0.00000 -0.00103 1.92173 A148 1.94194 0.00026 -0.00203 0.00000 -0.00203 1.93991 A149 1.89495 0.00005 0.00117 0.00000 0.00117 1.89612 A150 1.88494 -0.00029 0.00241 0.00000 0.00241 1.88735 A151 1.89189 0.00019 0.00121 0.00000 0.00121 1.89309 A152 1.89128 -0.00047 -0.00132 0.00000 -0.00132 1.88996 A153 2.00912 0.00115 0.00284 0.00000 0.00284 2.01196 A154 1.90626 -0.00013 -0.00166 0.00000 -0.00166 1.90460 A155 1.86108 0.00017 0.00209 0.00000 0.00209 1.86317 A156 1.88710 0.00020 0.00036 0.00000 0.00036 1.88746 A157 1.90519 -0.00094 -0.00232 0.00000 -0.00232 1.90287 A158 1.95865 0.00029 -0.00178 0.00000 -0.00178 1.95687 A159 1.90356 0.00019 0.00044 0.00000 0.00044 1.90399 A160 1.94491 -0.00007 -0.00261 0.00000 -0.00261 1.94230 A161 1.89112 -0.00018 0.00097 0.00000 0.00097 1.89209 A162 1.88641 -0.00011 0.00069 0.00000 0.00069 1.88710 A163 1.87671 -0.00015 0.00257 0.00000 0.00257 1.87927 A164 1.91296 0.00006 -0.00044 0.00000 -0.00044 1.91252 A165 1.92795 -0.00003 -0.00154 0.00000 -0.00154 1.92641 A166 1.94420 -0.00016 -0.00127 0.00000 -0.00127 1.94293 A167 1.89245 0.00000 0.00191 0.00000 0.00191 1.89436 A168 1.89332 0.00001 0.00107 0.00000 0.00107 1.89439 A169 1.89184 0.00014 0.00040 0.00000 0.00040 1.89225 A170 2.19290 0.00119 -0.00229 0.00000 -0.00228 2.19062 A171 2.01379 -0.00097 0.00180 0.00000 0.00181 2.01560 A172 2.07141 -0.00026 -0.00044 0.00000 -0.00044 2.07097 A173 2.08009 0.00005 -0.00004 0.00000 -0.00004 2.08005 A174 2.16605 0.00042 -0.00192 0.00000 -0.00191 2.16414 A175 2.03547 -0.00045 0.00150 0.00000 0.00150 2.03697 A176 2.07195 -0.00010 0.00161 0.00000 0.00161 2.07357 A177 2.12292 0.00022 0.00013 0.00000 0.00013 2.12305 A178 2.08828 -0.00012 -0.00173 0.00000 -0.00173 2.08654 A179 2.10157 -0.00001 -0.00010 0.00000 -0.00010 2.10147 A180 2.08326 -0.00002 0.00035 0.00000 0.00035 2.08361 A181 2.09833 0.00003 -0.00024 0.00000 -0.00024 2.09810 A182 2.08058 0.00003 -0.00175 0.00000 -0.00175 2.07883 A183 2.12270 -0.00022 0.00110 0.00000 0.00110 2.12379 A184 2.07985 0.00020 0.00067 0.00000 0.00067 2.08052 A185 2.08522 0.00021 -0.00090 0.00000 -0.00090 2.08431 A186 2.14134 -0.00050 0.00225 0.00000 0.00225 2.14359 A187 2.05491 0.00031 -0.00137 0.00000 -0.00137 2.05354 A188 1.89579 -0.00034 -0.00167 0.00000 -0.00167 1.89412 A189 1.91631 0.00085 -0.00194 0.00000 -0.00194 1.91438 A190 1.98029 -0.00001 0.00261 0.00000 0.00261 1.98290 A191 1.87983 0.00004 -0.00076 0.00000 -0.00076 1.87907 A192 1.87238 0.00038 0.00164 0.00000 0.00164 1.87402 A193 1.91606 -0.00092 0.00002 0.00000 0.00002 1.91608 A194 1.93777 -0.00031 -0.00227 0.00000 -0.00227 1.93549 A195 1.92456 0.00005 -0.00126 0.00000 -0.00126 1.92330 A196 1.91965 0.00001 -0.00103 0.00000 -0.00103 1.91862 A197 1.88991 0.00017 0.00156 0.00000 0.00156 1.89147 A198 1.89325 0.00010 0.00159 0.00000 0.00159 1.89484 A199 1.89780 -0.00002 0.00156 0.00000 0.00156 1.89937 A200 1.95028 -0.00030 -0.00132 0.00000 -0.00132 1.94896 A201 1.90806 0.00011 -0.00042 0.00000 -0.00042 1.90764 A202 1.94197 0.00024 -0.00155 0.00000 -0.00155 1.94042 A203 1.87850 0.00007 0.00188 0.00000 0.00188 1.88038 A204 1.89035 -0.00002 0.00050 0.00000 0.00050 1.89085 A205 1.89273 -0.00011 0.00109 0.00000 0.00109 1.89382 A206 1.89133 -0.00013 -0.00114 0.00000 -0.00114 1.89019 A207 1.98653 -0.00010 0.00066 0.00000 0.00066 1.98719 A208 1.90741 0.00020 -0.00103 0.00000 -0.00103 1.90638 A209 1.86558 -0.00034 0.00273 0.00000 0.00273 1.86831 A210 1.87051 0.00012 0.00113 0.00000 0.00113 1.87164 A211 1.93796 0.00024 -0.00220 0.00000 -0.00220 1.93576 A212 1.94293 -0.00029 -0.00048 0.00000 -0.00048 1.94245 A213 1.90889 0.00001 -0.00034 0.00000 -0.00034 1.90855 A214 1.95342 0.00009 -0.00221 0.00000 -0.00221 1.95122 A215 1.88894 0.00013 0.00109 0.00000 0.00109 1.89003 A216 1.88951 0.00010 0.00009 0.00000 0.00009 1.88960 A217 1.87793 -0.00004 0.00203 0.00000 0.00203 1.87996 A218 1.92602 0.00002 -0.00098 0.00000 -0.00098 1.92504 A219 1.92767 -0.00004 -0.00132 0.00000 -0.00132 1.92635 A220 1.93102 -0.00023 -0.00023 0.00000 -0.00023 1.93079 A221 1.89314 0.00001 0.00121 0.00000 0.00121 1.89435 A222 1.89196 0.00014 0.00057 0.00000 0.00057 1.89253 A223 1.89301 0.00011 0.00084 0.00000 0.00084 1.89386 D1 -2.84717 0.01078 0.05586 0.00000 0.05587 -2.79130 D2 1.71176 0.01579 0.05058 0.00000 0.05058 1.76233 D3 -2.70780 -0.01577 -0.02389 0.00000 -0.02389 -2.73169 D4 1.82361 -0.00891 -0.02209 0.00000 -0.02209 1.80152 D5 0.83839 -0.00663 -0.02166 0.00000 -0.02166 0.81673 D6 -2.42958 -0.00655 -0.02217 0.00000 -0.02217 -2.45175 D7 2.17397 0.00703 -0.01434 0.00000 -0.01434 2.15964 D8 -1.09400 0.00712 -0.01485 0.00000 -0.01484 -1.10884 D9 1.25525 0.00141 0.01332 0.00000 0.01332 1.26856 D10 -1.84305 -0.00290 0.01355 0.00000 0.01355 -1.82951 D11 -0.63058 0.00339 0.01450 0.00000 0.01451 -0.61607 D12 2.55431 -0.00093 0.01473 0.00000 0.01474 2.56904 D13 0.85179 -0.00009 -0.01459 0.00000 -0.01459 0.83720 D14 -2.39324 -0.00026 -0.01544 0.00000 -0.01544 -2.40868 D15 2.16017 -0.00247 -0.01303 0.00000 -0.01303 2.14714 D16 -1.08486 -0.00264 -0.01387 0.00000 -0.01387 -1.09874 D17 1.22694 0.00602 -0.01816 0.00000 -0.01816 1.20878 D18 -1.80443 0.00648 -0.00875 0.00000 -0.00875 -1.81318 D19 -0.61853 -0.00494 -0.01970 0.00000 -0.01970 -0.63823 D20 2.63328 -0.00448 -0.01029 0.00000 -0.01029 2.62299 D21 3.10553 0.00026 0.00236 0.00000 0.00236 3.10789 D22 -0.03464 -0.00002 0.00513 0.00000 0.00513 -0.02951 D23 0.09234 -0.00023 0.00285 0.00000 0.00285 0.09519 D24 -3.04782 -0.00051 0.00562 0.00000 0.00562 -3.04220 D25 -3.08220 0.00020 -0.00321 0.00000 -0.00321 -3.08541 D26 -0.01079 0.00010 -0.00280 0.00000 -0.00280 -0.01359 D27 -0.06448 -0.00006 -0.00359 0.00000 -0.00359 -0.06807 D28 3.00692 -0.00016 -0.00318 0.00000 -0.00318 3.00374 D29 3.10008 0.00009 -0.00359 0.00000 -0.00359 3.09650 D30 -0.05304 0.00035 -0.00155 0.00000 -0.00155 -0.05459 D31 -0.04285 0.00035 -0.00616 0.00000 -0.00616 -0.04901 D32 3.08722 0.00061 -0.00413 0.00000 -0.00413 3.08309 D33 0.18038 -0.00006 -0.01441 0.00000 -0.01441 0.16597 D34 2.22053 -0.00002 -0.01401 0.00000 -0.01401 2.20652 D35 -1.88838 0.00002 -0.01379 0.00000 -0.01379 -1.90217 D36 -2.95980 -0.00034 -0.01169 0.00000 -0.01169 -2.97150 D37 -0.91966 -0.00029 -0.01129 0.00000 -0.01129 -0.93095 D38 1.25462 -0.00026 -0.01107 0.00000 -0.01107 1.24355 D39 -3.13954 -0.00014 -0.00207 0.00000 -0.00206 3.14159 D40 -0.01499 -0.00016 0.00095 0.00000 0.00095 -0.01404 D41 -0.00953 0.00013 -0.00002 0.00000 -0.00002 -0.00954 D42 3.11502 0.00011 0.00299 0.00000 0.00299 3.11802 D43 -3.10626 0.00007 -0.00024 0.00000 -0.00024 -3.10650 D44 0.04416 -0.00021 -0.00173 0.00000 -0.00173 0.04244 D45 0.01831 0.00005 0.00277 0.00000 0.00277 0.02108 D46 -3.11445 -0.00023 0.00128 0.00000 0.00128 -3.11318 D47 -0.00424 0.00034 0.00308 0.00000 0.00308 -0.00116 D48 -3.07800 0.00033 0.00265 0.00000 0.00265 -3.07535 D49 -3.13697 0.00006 0.00159 0.00000 0.00159 -3.13538 D50 0.07245 0.00005 0.00117 0.00000 0.00117 0.07363 D51 0.55675 0.00014 -0.01412 0.00000 -0.01412 0.54263 D52 2.63119 -0.00012 -0.01341 0.00000 -0.01341 2.61777 D53 -1.48527 -0.00009 -0.01354 0.00000 -0.01354 -1.49881 D54 -2.65490 0.00006 -0.01377 0.00000 -0.01377 -2.66867 D55 -0.58047 -0.00020 -0.01306 0.00000 -0.01306 -0.59353 D56 1.58626 -0.00016 -0.01319 0.00000 -0.01319 1.57306 D57 -0.99420 0.00004 -0.00273 0.00000 -0.00273 -0.99693 D58 -3.08339 0.00004 -0.00375 0.00000 -0.00375 -3.08714 D59 1.10873 0.00008 -0.00389 0.00000 -0.00389 1.10484 D60 1.07411 0.00003 -0.00370 0.00000 -0.00370 1.07041 D61 -1.01508 0.00003 -0.00472 0.00000 -0.00472 -1.01979 D62 -3.10614 0.00007 -0.00486 0.00000 -0.00486 -3.11100 D63 3.10833 0.00026 -0.00254 0.00000 -0.00254 3.10579 D64 1.01915 0.00026 -0.00356 0.00000 -0.00356 1.01559 D65 -1.07192 0.00030 -0.00371 0.00000 -0.00371 -1.07562 D66 -1.08244 -0.00050 0.00349 0.00000 0.00349 -1.07895 D67 3.10525 -0.00047 0.00373 0.00000 0.00373 3.10898 D68 1.00840 -0.00058 0.00464 0.00000 0.00464 1.01304 D69 3.12166 0.00003 0.00468 0.00000 0.00468 3.12634 D70 1.02617 0.00005 0.00492 0.00000 0.00492 1.03109 D71 -1.07068 -0.00006 0.00583 0.00000 0.00583 -1.06485 D72 1.10609 0.00023 0.00263 0.00000 0.00263 1.10872 D73 -0.98941 0.00026 0.00287 0.00000 0.00287 -0.98654 D74 -3.08625 0.00015 0.00378 0.00000 0.00378 -3.08247 D75 -0.95990 0.00006 -0.00198 0.00000 -0.00198 -0.96188 D76 -3.04841 0.00007 -0.00249 0.00000 -0.00249 -3.05090 D77 1.16378 0.00003 -0.00491 0.00000 -0.00491 1.15886 D78 1.13534 -0.00001 -0.00257 0.00000 -0.00257 1.13277 D79 -0.95317 0.00000 -0.00308 0.00000 -0.00308 -0.95625 D80 -3.02417 -0.00004 -0.00550 0.00000 -0.00550 -3.02967 D81 -3.11710 0.00025 -0.00128 0.00000 -0.00128 -3.11838 D82 1.07757 0.00027 -0.00179 0.00000 -0.00179 1.07578 D83 -0.99343 0.00023 -0.00421 0.00000 -0.00421 -0.99764 D84 -1.11668 0.00013 -0.00364 0.00000 -0.00364 -1.12032 D85 3.07706 0.00012 -0.00418 0.00000 -0.00418 3.07287 D86 0.97680 0.00006 -0.00318 0.00000 -0.00318 0.97363 D87 3.11677 0.00003 -0.00174 0.00000 -0.00174 3.11503 D88 1.02732 0.00002 -0.00228 0.00000 -0.00228 1.02504 D89 -1.07293 -0.00004 -0.00128 0.00000 -0.00128 -1.07421 D90 1.10206 0.00008 -0.00316 0.00000 -0.00316 1.09890 D91 -0.98740 0.00008 -0.00370 0.00000 -0.00370 -0.99110 D92 -3.08765 0.00002 -0.00269 0.00000 -0.00269 -3.09034 D93 3.12441 -0.00324 -0.00317 0.00000 -0.00317 3.12124 D94 -0.00084 -0.00158 0.00158 0.00000 0.00158 0.00075 D95 -0.06189 0.00138 -0.00341 0.00000 -0.00341 -0.06530 D96 3.09605 0.00304 0.00134 0.00000 0.00134 3.09739 D97 -3.12149 0.00282 0.00238 0.00000 0.00238 -3.11911 D98 -0.04676 0.00153 0.00749 0.00000 0.00749 -0.03926 D99 0.06043 -0.00110 0.00265 0.00000 0.00265 0.06308 D100 3.13516 -0.00239 0.00776 0.00000 0.00776 -3.14026 D101 -3.11783 0.00003 0.00310 0.00000 0.00310 -3.11473 D102 0.02405 -0.00077 0.00196 0.00000 0.00196 0.02602 D103 0.00872 -0.00147 -0.00127 0.00000 -0.00127 0.00745 D104 -3.13258 -0.00226 -0.00241 0.00000 -0.00241 -3.13499 D105 -0.14101 -0.00081 -0.00436 0.00000 -0.00436 -0.14537 D106 1.91907 -0.00150 -0.00674 0.00000 -0.00674 1.91234 D107 -2.21612 -0.00176 -0.00278 0.00000 -0.00278 -2.21890 D108 3.01657 0.00079 0.00030 0.00000 0.00030 3.01687 D109 -1.20653 0.00009 -0.00208 0.00000 -0.00208 -1.20861 D110 0.94146 -0.00017 0.00188 0.00000 0.00188 0.94333 D111 -3.13423 0.00032 0.00214 0.00000 0.00214 -3.13209 D112 0.01627 -0.00016 0.00025 0.00000 0.00025 0.01652 D113 0.00765 -0.00048 0.00100 0.00000 0.00100 0.00865 D114 -3.12503 -0.00096 -0.00089 0.00000 -0.00089 -3.12592 D115 3.12653 0.00063 -0.00235 0.00000 -0.00235 3.12417 D116 -0.01806 0.00052 -0.00103 0.00000 -0.00103 -0.01909 D117 -0.00617 0.00016 -0.00424 0.00000 -0.00424 -0.01041 D118 3.13242 0.00004 -0.00291 0.00000 -0.00291 3.12951 D119 -0.02067 0.00008 -0.00042 0.00000 -0.00042 -0.02109 D120 -3.09828 0.00097 -0.00524 0.00000 -0.00524 -3.10352 D121 3.11792 -0.00004 0.00090 0.00000 0.00090 3.11882 D122 0.04031 0.00086 -0.00392 0.00000 -0.00392 0.03639 D123 0.41667 0.00078 -0.00674 0.00000 -0.00674 0.40993 D124 2.47432 0.00176 -0.00529 0.00000 -0.00529 2.46903 D125 -1.62042 0.00058 -0.00693 0.00000 -0.00692 -1.62735 D126 -2.79096 -0.00038 -0.00182 0.00000 -0.00182 -2.79278 D127 -0.73331 0.00060 -0.00037 0.00000 -0.00037 -0.73368 D128 1.45513 -0.00058 -0.00200 0.00000 -0.00200 1.45313 D129 -0.99780 0.00039 0.00221 0.00000 0.00221 -0.99559 D130 -3.08869 0.00037 0.00168 0.00000 0.00168 -3.08701 D131 1.10686 0.00037 0.00104 0.00000 0.00104 1.10791 D132 1.07454 -0.00021 -0.00103 0.00000 -0.00103 1.07351 D133 -1.01636 -0.00023 -0.00155 0.00000 -0.00155 -1.01791 D134 -3.10399 -0.00023 -0.00219 0.00000 -0.00219 -3.10618 D135 3.10610 -0.00017 -0.00158 0.00000 -0.00158 3.10452 D136 1.01520 -0.00019 -0.00210 0.00000 -0.00210 1.01310 D137 -1.07243 -0.00019 -0.00274 0.00000 -0.00274 -1.07517 D138 -1.11179 0.00024 0.00377 0.00000 0.00377 -1.10802 D139 3.09108 0.00040 0.00220 0.00000 0.00220 3.09328 D140 0.99883 0.00031 0.00257 0.00000 0.00257 1.00140 D141 3.08348 -0.00050 0.00617 0.00000 0.00617 3.08966 D142 1.00317 -0.00034 0.00460 0.00000 0.00460 1.00777 D143 -1.08908 -0.00044 0.00497 0.00000 0.00497 -1.08411 D144 1.05081 -0.00026 0.00670 0.00000 0.00670 1.05751 D145 -1.02950 -0.00010 0.00513 0.00000 0.00513 -1.02437 D146 -3.12176 -0.00020 0.00550 0.00000 0.00550 -3.11626 D147 -0.96960 0.00006 -0.00386 0.00000 -0.00386 -0.97346 D148 -3.05153 -0.00018 -0.00510 0.00000 -0.00510 -3.05664 D149 1.14984 0.00004 -0.00605 0.00000 -0.00605 1.14379 D150 1.10622 0.00069 -0.00403 0.00000 -0.00403 1.10218 D151 -0.97571 0.00044 -0.00528 0.00000 -0.00528 -0.98099 D152 -3.05753 0.00067 -0.00622 0.00000 -0.00622 -3.06376 D153 -3.14054 0.00031 -0.00274 0.00000 -0.00274 3.13991 D154 1.06071 0.00007 -0.00398 0.00000 -0.00398 1.05673 D155 -1.02110 0.00029 -0.00493 0.00000 -0.00493 -1.02603 D156 -1.03475 0.00000 0.00720 0.00000 0.00720 -1.02754 D157 -3.12782 0.00005 0.00708 0.00000 0.00708 -3.12074 D158 1.05981 0.00003 0.00752 0.00000 0.00753 1.06734 D159 -3.07849 -0.00026 0.00867 0.00000 0.00867 -3.06983 D160 1.11161 -0.00021 0.00854 0.00000 0.00854 1.12016 D161 -0.98393 -0.00023 0.00899 0.00000 0.00899 -0.97494 D162 1.18131 -0.00030 0.00728 0.00000 0.00728 1.18859 D163 -0.91177 -0.00025 0.00715 0.00000 0.00715 -0.90461 D164 -3.00731 -0.00028 0.00760 0.00000 0.00760 -2.99971 D165 3.13726 -0.00054 0.00191 0.00000 0.00191 3.13917 D166 -0.01081 -0.00057 0.00079 0.00000 0.00079 -0.01003 D167 0.09984 0.00009 0.00291 0.00000 0.00291 0.10275 D168 -3.04823 0.00007 0.00179 0.00000 0.00179 -3.04644 D169 -3.12609 -0.00081 -0.00269 0.00000 -0.00268 -3.12878 D170 -0.04645 -0.00107 -0.00555 0.00000 -0.00555 -0.05200 D171 -0.08663 0.00009 -0.00337 0.00000 -0.00337 -0.09000 D172 2.99301 -0.00017 -0.00624 0.00000 -0.00624 2.98677 D173 3.10883 -0.00013 -0.00044 0.00000 -0.00044 3.10839 D174 -0.04245 -0.00035 0.00002 0.00000 0.00002 -0.04243 D175 -0.02671 -0.00017 0.00059 0.00000 0.00059 -0.02613 D176 3.10520 -0.00039 0.00104 0.00000 0.00104 3.10624 D177 0.17923 0.00047 -0.01728 0.00000 -0.01728 0.16196 D178 2.22335 0.00114 -0.01457 0.00000 -0.01457 2.20878 D179 -1.89109 -0.00026 -0.01635 0.00000 -0.01635 -1.90744 D180 -2.96873 0.00047 -0.01837 0.00000 -0.01837 -2.98711 D181 -0.92461 0.00114 -0.01567 0.00000 -0.01567 -0.94028 D182 1.24413 -0.00026 -0.01744 0.00000 -0.01745 1.22669 D183 3.12864 0.00031 -0.00506 0.00000 -0.00506 3.12357 D184 -0.02863 0.00006 -0.00246 0.00000 -0.00246 -0.03109 D185 -0.02269 0.00009 -0.00460 0.00000 -0.00460 -0.02729 D186 3.10322 -0.00016 -0.00199 0.00000 -0.00199 3.10123 D187 -3.10386 0.00015 0.00255 0.00000 0.00255 -3.10132 D188 0.04242 0.00026 0.00196 0.00000 0.00196 0.04438 D189 0.02208 -0.00011 0.00514 0.00000 0.00514 0.02722 D190 -3.11482 0.00000 0.00455 0.00000 0.00455 -3.11027 D191 0.01525 -0.00022 0.00094 0.00000 0.00094 0.01619 D192 -3.06615 0.00012 0.00388 0.00000 0.00388 -3.06228 D193 -3.12163 -0.00011 0.00036 0.00000 0.00036 -3.12127 D194 0.08015 0.00023 0.00329 0.00000 0.00329 0.08344 D195 0.68101 0.00020 -0.00407 0.00000 -0.00407 0.67695 D196 2.76234 0.00082 -0.00052 0.00000 -0.00052 2.76182 D197 -1.37094 0.00030 -0.00283 0.00000 -0.00283 -1.37378 D198 -2.52264 0.00003 -0.00708 0.00000 -0.00708 -2.52972 D199 -0.44131 0.00064 -0.00353 0.00000 -0.00353 -0.44484 D200 1.70859 0.00013 -0.00585 0.00000 -0.00584 1.70275 D201 -0.95698 -0.00056 -0.00135 0.00000 -0.00135 -0.95833 D202 -3.04851 -0.00082 -0.00226 0.00000 -0.00226 -3.05077 D203 1.14598 -0.00066 -0.00276 0.00000 -0.00276 1.14322 D204 1.11694 -0.00007 -0.00117 0.00000 -0.00117 1.11577 D205 -0.97460 -0.00033 -0.00209 0.00000 -0.00209 -0.97668 D206 -3.06329 -0.00016 -0.00258 0.00000 -0.00258 -3.06587 D207 -3.13673 0.00039 0.00109 0.00000 0.00109 -3.13565 D208 1.05492 0.00013 0.00017 0.00000 0.00017 1.05509 D209 -1.03378 0.00029 -0.00032 0.00000 -0.00033 -1.03410 D210 -1.15979 0.00129 -0.00301 0.00000 -0.00301 -1.16281 D211 3.03107 0.00137 -0.00282 0.00000 -0.00282 3.02825 D212 0.93239 0.00102 -0.00233 0.00000 -0.00233 0.93006 D213 3.03953 0.00010 -0.00147 0.00000 -0.00147 3.03806 D214 0.94721 0.00017 -0.00128 0.00000 -0.00128 0.94593 D215 -1.15148 -0.00017 -0.00078 0.00000 -0.00078 -1.15226 D216 1.02723 -0.00110 -0.00578 0.00000 -0.00578 1.02145 D217 -1.06510 -0.00103 -0.00559 0.00000 -0.00559 -1.07068 D218 3.11941 -0.00137 -0.00509 0.00000 -0.00509 3.11431 D219 -0.92260 -0.00004 0.00065 0.00000 0.00065 -0.92194 D220 -3.01823 -0.00013 0.00028 0.00000 0.00028 -3.01795 D221 1.19577 -0.00002 -0.00158 0.00000 -0.00158 1.19419 D222 1.17541 0.00020 0.00225 0.00000 0.00225 1.17766 D223 -0.92023 0.00011 0.00188 0.00000 0.00188 -0.91835 D224 -2.98941 0.00021 0.00002 0.00000 0.00002 -2.98939 D225 -3.07306 0.00005 0.00261 0.00000 0.00261 -3.07045 D226 1.11449 -0.00005 0.00224 0.00000 0.00224 1.11673 D227 -0.95469 0.00006 0.00038 0.00000 0.00038 -0.95431 D228 -1.14679 -0.00030 -0.00650 0.00000 -0.00650 -1.15329 D229 3.05225 -0.00032 -0.00763 0.00000 -0.00763 3.04462 D230 0.94866 -0.00036 -0.00626 0.00000 -0.00626 0.94240 D231 3.08181 0.00022 -0.00421 0.00000 -0.00421 3.07760 D232 0.99766 0.00020 -0.00534 0.00000 -0.00534 0.99232 D233 -1.10593 0.00016 -0.00397 0.00000 -0.00397 -1.10990 D234 1.06371 0.00041 -0.00565 0.00000 -0.00565 1.05806 D235 -1.02044 0.00040 -0.00678 0.00000 -0.00678 -1.02722 D236 -3.12403 0.00035 -0.00541 0.00000 -0.00541 -3.12944 D237 -3.05812 -0.00016 0.01149 0.00000 0.01149 -3.04663 D238 0.14589 -0.00061 0.01971 0.00000 0.01972 0.16561 D239 -0.03005 -0.00067 0.00193 0.00000 0.00193 -0.02812 D240 -3.10922 -0.00112 0.01015 0.00000 0.01016 -3.09907 D241 3.08484 0.00027 -0.01523 0.00000 -0.01523 3.06961 D242 -0.12119 0.00069 -0.01563 0.00000 -0.01562 -0.13682 D243 0.04531 0.00059 -0.00636 0.00000 -0.00636 0.03895 D244 3.12246 0.00101 -0.00675 0.00000 -0.00676 3.11571 D245 -3.13008 0.00011 0.00135 0.00000 0.00135 -3.12873 D246 0.00202 0.00028 0.00307 0.00000 0.00307 0.00509 D247 -0.04630 0.00055 -0.00641 0.00000 -0.00640 -0.05270 D248 3.08581 0.00072 -0.00469 0.00000 -0.00469 3.08112 D249 -0.22930 0.00055 -0.00989 0.00000 -0.00989 -0.23919 D250 1.82217 0.00088 -0.01287 0.00000 -0.01287 1.80930 D251 -2.30982 0.00031 -0.01244 0.00000 -0.01244 -2.32226 D252 2.97325 0.00011 -0.00180 0.00000 -0.00180 2.97145 D253 -1.25846 0.00043 -0.00478 0.00000 -0.00478 -1.26324 D254 0.89273 -0.00014 -0.00436 0.00000 -0.00436 0.88838 D255 -3.13831 -0.00003 -0.00155 0.00000 -0.00155 -3.13986 D256 0.01105 0.00023 -0.00357 0.00000 -0.00357 0.00748 D257 -0.00629 0.00013 0.00019 0.00000 0.00019 -0.00609 D258 -3.14012 0.00040 -0.00183 0.00000 -0.00182 3.14124 D259 3.13393 -0.00029 0.00126 0.00000 0.00126 3.13519 D260 0.00488 -0.00033 -0.00104 0.00000 -0.00104 0.00384 D261 0.00009 -0.00002 -0.00075 0.00000 -0.00075 -0.00067 D262 -3.12897 -0.00006 -0.00306 0.00000 -0.00305 -3.13202 D263 -0.03332 -0.00009 0.00601 0.00000 0.00601 -0.02732 D264 -3.11365 -0.00047 0.00625 0.00000 0.00625 -3.10740 D265 3.12080 -0.00013 0.00372 0.00000 0.00372 3.12452 D266 0.04048 -0.00051 0.00396 0.00000 0.00396 0.04444 D267 0.39646 0.00050 -0.02546 0.00000 -0.02546 0.37100 D268 2.46926 -0.00007 -0.02240 0.00000 -0.02240 2.44686 D269 -1.63637 0.00033 -0.02561 0.00000 -0.02561 -1.66198 D270 -2.80852 0.00092 -0.02584 0.00000 -0.02584 -2.83435 D271 -0.73571 0.00034 -0.02278 0.00000 -0.02278 -0.75849 D272 1.44185 0.00075 -0.02599 0.00000 -0.02599 1.41586 D273 -0.93781 -0.00002 0.00398 0.00000 0.00399 -0.93382 D274 -3.03248 -0.00006 0.00433 0.00000 0.00433 -3.02815 D275 1.15783 -0.00008 0.00384 0.00000 0.00384 1.16167 D276 1.12359 0.00007 0.00048 0.00000 0.00048 1.12407 D277 -0.97108 0.00002 0.00082 0.00000 0.00082 -0.97027 D278 -3.06396 0.00001 0.00033 0.00000 0.00033 -3.06363 D279 -3.12630 0.00005 0.00200 0.00000 0.00200 -3.12429 D280 1.06222 0.00000 0.00234 0.00000 0.00234 1.06456 D281 -1.03066 -0.00001 0.00186 0.00000 0.00186 -1.02881 D282 -1.17879 -0.00013 -0.00156 0.00000 -0.00156 -1.18036 D283 3.02679 -0.00011 -0.00281 0.00000 -0.00281 3.02398 D284 0.93669 -0.00019 -0.00292 0.00000 -0.00292 0.93376 D285 3.01052 0.00004 -0.00219 0.00000 -0.00219 3.00833 D286 0.93292 0.00006 -0.00343 0.00000 -0.00343 0.92949 D287 -1.15719 -0.00002 -0.00355 0.00000 -0.00355 -1.16073 D288 0.97254 0.00027 -0.00221 0.00000 -0.00221 0.97033 D289 -1.10507 0.00029 -0.00345 0.00000 -0.00345 -1.10851 D290 3.08802 0.00021 -0.00356 0.00000 -0.00357 3.08445 D291 -0.91691 0.00037 -0.00431 0.00000 -0.00431 -0.92122 D292 -3.00343 0.00038 -0.00515 0.00000 -0.00514 -3.00858 D293 1.20036 0.00036 -0.00608 0.00000 -0.00608 1.19428 D294 1.17055 -0.00008 -0.00348 0.00000 -0.00348 1.16707 D295 -0.91598 -0.00007 -0.00431 0.00000 -0.00431 -0.92029 D296 -2.99537 -0.00009 -0.00524 0.00000 -0.00524 -3.00061 D297 -3.07801 -0.00001 -0.00171 0.00000 -0.00171 -3.07973 D298 1.11864 0.00000 -0.00255 0.00000 -0.00255 1.11610 D299 -0.96075 -0.00002 -0.00348 0.00000 -0.00348 -0.96423 D300 -1.05098 -0.00015 0.00320 0.00000 0.00320 -1.04777 D301 3.13907 -0.00015 0.00317 0.00000 0.00317 -3.14094 D302 1.04285 -0.00011 0.00313 0.00000 0.00313 1.04598 D303 -3.09698 -0.00017 0.00447 0.00000 0.00447 -3.09250 D304 1.09307 -0.00016 0.00444 0.00000 0.00444 1.09751 D305 -1.00315 -0.00012 0.00440 0.00000 0.00440 -0.99875 D306 1.15461 0.00004 0.00173 0.00000 0.00173 1.15634 D307 -0.93853 0.00005 0.00170 0.00000 0.00170 -0.93683 D308 -3.03474 0.00008 0.00166 0.00000 0.00165 -3.03309 Item Value Threshold Converged? Maximum Force 0.017296 0.000450 NO RMS Force 0.002011 0.000300 NO Maximum Displacement 0.305613 0.001800 NO RMS Displacement 0.086626 0.001200 NO Predicted change in Energy=-3.220989D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 17:05:39 2017, MaxMem= 2147483648 cpu: 116.7 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 9.08D-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 0.023839 -0.064587 -1.116881 2 33 0 -1.830284 -0.137728 0.857656 3 33 0 1.851884 0.118915 0.877655 4 6 0 -3.554922 -0.921190 0.195221 5 6 0 -3.586969 -2.113786 -0.569821 6 6 0 -4.829477 -2.631996 -0.968235 7 1 0 -4.855438 -3.524450 -1.591839 8 6 0 -6.022304 -2.036996 -0.574540 9 1 0 -6.976994 -2.454002 -0.894055 10 6 0 -5.987667 -0.912072 0.246426 11 1 0 -6.925226 -0.471210 0.577640 12 6 0 -4.774049 -0.336363 0.643797 13 6 0 -2.339029 -2.889616 -0.993037 14 1 0 -1.472867 -2.471537 -0.471074 15 6 0 -2.411943 -4.374067 -0.579744 16 1 0 -2.557426 -4.469512 0.503196 17 1 0 -1.476061 -4.875960 -0.852990 18 1 0 -3.240341 -4.888026 -1.083349 19 6 0 -2.083326 -2.757279 -2.508635 20 1 0 -2.923099 -3.179746 -3.076516 21 1 0 -1.165703 -3.293071 -2.786755 22 1 0 -1.970776 -1.705055 -2.798616 23 6 0 -4.801619 0.845426 1.617501 24 1 0 -3.907465 1.452492 1.447552 25 6 0 -6.005282 1.794827 1.463114 26 1 0 -6.090411 2.176505 0.438376 27 1 0 -5.876903 2.648500 2.140389 28 1 0 -6.949915 1.302714 1.726794 29 6 0 -4.736564 0.304469 3.064202 30 1 0 -5.634046 -0.290042 3.282263 31 1 0 -4.684166 1.134463 3.782558 32 1 0 -3.854157 -0.332123 3.202324 33 6 0 -1.824335 1.765979 0.113248 34 6 0 -2.352618 2.160693 -1.156297 35 6 0 -2.298613 3.516852 -1.522547 36 1 0 -2.723989 3.819030 -2.478058 37 6 0 -1.720373 4.471835 -0.698905 38 1 0 -1.698321 5.518541 -1.000651 39 6 0 -1.159312 4.080391 0.515885 40 1 0 -0.692999 4.831116 1.149649 41 6 0 -1.185236 2.747403 0.936075 42 6 0 -3.008139 1.209253 -2.156350 43 1 0 -2.867092 0.184713 -1.805129 44 6 0 -4.526936 1.463308 -2.245941 45 1 0 -5.000155 1.365456 -1.266711 46 1 0 -4.989694 0.736183 -2.925326 47 1 0 -4.718555 2.474286 -2.631214 48 6 0 -2.383849 1.303659 -3.566208 49 1 0 -2.534518 2.296868 -4.007248 50 1 0 -2.859441 0.565856 -4.225376 51 1 0 -1.305588 1.101624 -3.537592 52 6 0 -0.592845 2.409057 2.304735 53 1 0 -0.368322 1.338787 2.320202 54 6 0 0.730031 3.133030 2.614671 55 1 0 1.476464 2.938347 1.836765 56 1 0 1.124370 2.767357 3.570858 57 1 0 0.598400 4.218953 2.700738 58 6 0 -1.646951 2.678827 3.399926 59 1 0 -1.960817 3.731278 3.375863 60 1 0 -1.231193 2.461138 4.393307 61 1 0 -2.530383 2.048195 3.246851 62 6 0 3.530714 0.972548 0.176357 63 6 0 3.481325 2.160780 -0.594443 64 6 0 4.683255 2.719732 -1.058911 65 1 0 4.645656 3.615218 -1.677604 66 6 0 5.913399 2.160637 -0.736392 67 1 0 6.834768 2.598406 -1.119751 68 6 0 5.961161 1.042994 0.095404 69 1 0 6.929555 0.634213 0.373768 70 6 0 4.791707 0.438152 0.571951 71 6 0 2.187050 2.883182 -0.969465 72 1 0 1.357295 2.433866 -0.415539 73 6 0 2.217264 4.373150 -0.569153 74 1 0 2.442344 4.489196 0.497611 75 1 0 1.239269 4.826783 -0.771391 76 1 0 2.977723 4.919779 -1.141031 77 6 0 1.877487 2.738674 -2.474971 78 1 0 2.631955 3.269098 -3.071158 79 1 0 0.889927 3.163680 -2.699913 80 1 0 1.880022 1.685055 -2.780178 81 6 0 4.901056 -0.722043 1.566192 82 1 0 4.091581 -1.431149 1.357670 83 6 0 6.218036 -1.520356 1.503765 84 1 0 6.441714 -1.869236 0.488428 85 1 0 6.138872 -2.395123 2.161097 86 1 0 7.066366 -0.917380 1.852208 87 6 0 4.707776 -0.178595 3.003304 88 1 0 5.543727 0.485427 3.261228 89 1 0 4.683619 -1.006535 3.725394 90 1 0 3.772891 0.386838 3.093270 91 6 0 1.861536 -1.791311 0.143736 92 6 0 2.334903 -2.183882 -1.153424 93 6 0 2.173848 -3.517983 -1.567045 94 1 0 2.545693 -3.811736 -2.546391 95 6 0 1.563805 -4.462608 -0.755577 96 1 0 1.450965 -5.491503 -1.095802 97 6 0 1.089141 -4.082587 0.498435 98 1 0 0.606104 -4.825595 1.128678 99 6 0 1.207451 -2.768842 0.961051 100 6 0 3.094283 -1.258157 -2.101509 101 1 0 2.991797 -0.233062 -1.741251 102 6 0 4.595932 -1.613117 -2.082706 103 1 0 4.983481 -1.611806 -1.062463 104 1 0 5.165507 -0.881756 -2.670018 105 1 0 4.750113 -2.611585 -2.514165 106 6 0 2.567695 -1.291729 -3.551881 107 1 0 2.761103 -2.259881 -4.030818 108 1 0 3.078259 -0.519209 -4.141166 109 1 0 1.487795 -1.099146 -3.586164 110 6 0 0.696170 -2.463473 2.369401 111 1 0 0.565835 -1.380886 2.460369 112 6 0 -0.665029 -3.111340 2.692777 113 1 0 -1.412799 -2.867678 1.930146 114 1 0 -1.024903 -2.737865 3.659581 115 1 0 -0.589666 -4.204145 2.763961 116 6 0 1.765751 -2.883948 3.401078 117 1 0 1.973037 -3.959447 3.318216 118 1 0 1.416856 -2.673055 4.421241 119 1 0 2.701270 -2.336412 3.232806 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0757448 0.0452686 0.0394112 Leave Link 202 at Wed Mar 8 17:05:40 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9635.5007918350 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= -0.3526247784 Hartrees. Nuclear repulsion after empirical dispersion term = 9635.1481670566 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 17:05:40 2017, MaxMem= 2147483648 cpu: 1.1 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136043 LenP2D= 282763. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.93D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.03D-06 EigRej= 9.63D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.6727786308 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 1464 1475 1484 1504 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 17:15:22 2017, MaxMem= 2147483648 cpu: 3211.0 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 17:15:22 2017, MaxMem= 2147483648 cpu: 4.7 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001479 -0.000470 0.000723 Ang= 0.20 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002865 0.000966 -0.001401 Ang= -0.38 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.25D-01 Max alpha theta= 2.138 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 8 17:15:44 2017, MaxMem= 2147483648 cpu: 122.1 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.65951428722 DIIS: error= 3.28D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65951428722 IErMin= 1 ErrMin= 3.28D-05 ErrMax= 3.28D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.50D-05 BMatP= 1.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 419.628 Goal= None Shift= 0.000 RMSDP=2.39D-05 MaxDP=6.68D-03 OVMax= 1.23D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.39D-05 CP: 1.00D+00 E= -6346.65952920823 Delta-E= -0.000014921005 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.65952920823 IErMin= 2 ErrMin= 1.09D-05 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.03D-07 BMatP= 1.50D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.566D-01 0.943D+00 Coeff: 0.566D-01 0.943D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.49D-06 MaxDP=1.07D-03 DE=-1.49D-05 OVMax= 7.28D-04 Cycle 3 Pass 0 IDiag 1: RMSU= 3.46D-06 CP: 1.00D+00 9.90D-01 E= -6346.65952733276 Delta-E= 0.000001875469 Rises=F Damp=F DIIS: error= 2.19D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.65952920823 IErMin= 2 ErrMin= 1.09D-05 ErrMax= 2.19D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.37D-06 BMatP= 7.03D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-03 0.654D+00 0.346D+00 Coeff: -0.126D-03 0.654D+00 0.346D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=4.20D-04 DE= 1.88D-06 OVMax= 4.65D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -6346.66013438934 Delta-E= -0.000607056581 Rises=F Damp=F DIIS: error= 3.44D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66013438934 IErMin= 1 ErrMin= 3.44D-05 ErrMax= 3.44D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.46D-06 BMatP= 8.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.63D-06 MaxDP=4.20D-04 DE=-6.07D-04 OVMax= 1.18D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -6346.66014160575 Delta-E= -0.000007216411 Rises=F Damp=F DIIS: error= 3.07D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66014160575 IErMin= 2 ErrMin= 3.07D-05 ErrMax= 3.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.91D-06 BMatP= 8.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.209D+00 0.791D+00 Coeff: 0.209D+00 0.791D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.83D-06 MaxDP=9.95D-04 DE=-7.22D-06 OVMax= 1.03D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.79D-06 CP: 1.00D+00 9.88D-01 E= -6346.66013257891 Delta-E= 0.000009026837 Rises=F Damp=F DIIS: error= 7.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66014160575 IErMin= 2 ErrMin= 3.07D-05 ErrMax= 7.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.64D-06 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-02 0.696D+00 0.307D+00 Coeff: -0.319D-02 0.696D+00 0.307D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=3.05D-04 DE= 9.03D-06 OVMax= 7.81D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.05D-06 CP: 1.00D+00 1.00D+00 5.46D-01 E= -6346.66014387232 Delta-E= -0.000011293403 Rises=F Damp=F DIIS: error= 4.65D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66014387232 IErMin= 4 ErrMin= 4.65D-06 ErrMax= 4.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.93D-08 BMatP= 1.91D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.659D-02 0.393D+00 0.181D+00 0.433D+00 Coeff: -0.659D-02 0.393D+00 0.181D+00 0.433D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=4.17D-07 MaxDP=1.10D-04 DE=-1.13D-05 OVMax= 1.54D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.61D-07 CP: 1.00D+00 1.01D+00 4.88D-01 7.89D-01 E= -6346.66014396660 Delta-E= -0.000000094278 Rises=F Damp=F DIIS: error= 2.35D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66014396660 IErMin= 5 ErrMin= 2.35D-06 ErrMax= 2.35D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-08 BMatP= 8.93D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.397D-02 0.183D+00 0.845D-01 0.297D+00 0.440D+00 Coeff: -0.397D-02 0.183D+00 0.845D-01 0.297D+00 0.440D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.97D-07 MaxDP=4.09D-05 DE=-9.43D-08 OVMax= 6.74D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.32D-07 CP: 1.00D+00 1.01D+00 4.69D-01 7.37D-01 5.77D-01 E= -6346.66014398275 Delta-E= -0.000000016149 Rises=F Damp=F DIIS: error= 1.06D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.66014398275 IErMin= 6 ErrMin= 1.06D-06 ErrMax= 1.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-09 BMatP= 1.69D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02 0.674D-01 0.314D-01 0.142D+00 0.335D+00 0.426D+00 Coeff: -0.191D-02 0.674D-01 0.314D-01 0.142D+00 0.335D+00 0.426D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=6.31D-08 MaxDP=8.88D-06 DE=-1.61D-08 OVMax= 2.20D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.76D-08 CP: 1.00D+00 1.01D+00 4.72D-01 7.33D-01 6.52D-01 CP: 6.66D-01 E= -6346.66014398695 Delta-E= -0.000000004204 Rises=F Damp=F DIIS: error= 4.29D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66014398695 IErMin= 7 ErrMin= 4.29D-07 ErrMax= 4.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.20D-10 BMatP= 4.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.817D-03 0.236D-01 0.111D-01 0.611D-01 0.178D+00 0.297D+00 Coeff-Com: 0.430D+00 Coeff: -0.817D-03 0.236D-01 0.111D-01 0.611D-01 0.178D+00 0.297D+00 Coeff: 0.430D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.83D-08 MaxDP=1.71D-06 DE=-4.20D-09 OVMax= 7.21D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.39D-08 CP: 1.00D+00 1.01D+00 4.73D-01 7.36D-01 6.55D-01 CP: 6.78D-01 7.03D-01 E= -6346.66014398782 Delta-E= -0.000000000873 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.66014398782 IErMin= 8 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.98D-11 BMatP= 5.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.293D-03 0.689D-02 0.332D-02 0.220D-01 0.736D-01 0.140D+00 Coeff-Com: 0.289D+00 0.466D+00 Coeff: -0.293D-03 0.689D-02 0.332D-02 0.220D-01 0.736D-01 0.140D+00 Coeff: 0.289D+00 0.466D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=7.55D-09 MaxDP=1.57D-06 DE=-8.73D-10 OVMax= 2.96D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.87D-09 CP: 1.00D+00 1.01D+00 4.73D-01 7.39D-01 6.53D-01 CP: 6.67D-01 7.36D-01 7.20D-01 E= -6346.66014398848 Delta-E= -0.000000000660 Rises=F Damp=F DIIS: error= 5.48D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.66014398848 IErMin= 9 ErrMin= 5.48D-08 ErrMax= 5.48D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-11 BMatP= 5.98D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.908D-04 0.142D-02 0.730D-03 0.715D-02 0.278D-01 0.584D-01 Coeff-Com: 0.145D+00 0.335D+00 0.425D+00 Coeff: -0.908D-04 0.142D-02 0.730D-03 0.715D-02 0.278D-01 0.584D-01 Coeff: 0.145D+00 0.335D+00 0.425D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.58D-09 MaxDP=2.54D-07 DE=-6.60D-10 OVMax= 1.12D-06 SCF Done: E(RB97D) = -6346.66014399 A.U. after 12 cycles NFock= 12 Conv=0.26D-08 -V/T= 2.0026 KE= 6.329899657377D+03 PE=-3.431288741015D+04 EE= 1.200117944173D+04 Leave Link 502 at Wed Mar 8 17:25:57 2017, MaxMem= 2147483648 cpu: 3419.3 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136043 LenP2D= 282763. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 17:26:05 2017, MaxMem= 2147483648 cpu: 45.4 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 17:26:06 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 17:27:46 2017, MaxMem= 2147483648 cpu: 561.7 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 4.24996236D-02-5.30291940D-02-5.04655432D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000226230 0.000141754 -0.000292268 2 33 -0.000045754 -0.000001878 0.001273175 3 33 0.001676477 0.000734856 0.001114101 4 6 -0.000688377 0.000543253 0.000250305 5 6 0.000416260 0.000269437 0.000540518 6 6 0.000786166 -0.000700005 -0.000156681 7 1 -0.000006604 0.000160269 0.000314551 8 6 -0.000424057 -0.000714163 -0.000570894 9 1 0.000231009 0.000294436 0.000160902 10 6 -0.000925963 0.000562094 0.000160157 11 1 0.000120967 0.000229725 -0.000005487 12 6 0.000239203 0.000174790 -0.000668561 13 6 -0.000594902 -0.000303266 -0.000483205 14 1 0.000355068 -0.000088803 0.000389445 15 6 -0.000691834 0.000619230 -0.000697652 16 1 -0.000006905 -0.000036682 0.000173562 17 1 0.000482469 -0.000006938 0.000094908 18 1 0.000233900 -0.000356584 -0.000085114 19 6 -0.000061775 0.000328157 0.001120374 20 1 -0.000035250 -0.000259875 -0.000117689 21 1 0.000262382 0.000090294 -0.000194106 22 1 -0.000274218 -0.000081115 -0.000304087 23 6 0.000064393 -0.000844921 0.000405896 24 1 -0.000041504 0.000261886 -0.000208397 25 6 0.001334580 -0.000292220 -0.000284681 26 1 -0.000004149 -0.000040096 -0.000251002 27 1 -0.000193707 0.000318481 0.000031610 28 1 -0.000321747 -0.000121535 0.000494588 29 6 0.000083618 0.000284734 -0.000851921 30 1 -0.000010210 -0.000214317 0.000168812 31 1 -0.000231436 -0.000006268 0.000166160 32 1 0.000100199 -0.000020111 0.000001920 33 6 0.000435534 0.000041460 -0.000121834 34 6 -0.000565175 0.000029416 0.000491180 35 6 -0.000377587 -0.000469318 -0.000772738 36 1 0.000152747 -0.000054902 0.000205448 37 6 -0.000833924 0.000346891 -0.000305717 38 1 0.000367857 -0.000181851 0.000039176 39 6 0.000109156 0.000668470 0.000611594 40 1 0.000134476 -0.000339081 0.000175744 41 6 0.000924591 -0.000710312 -0.000287398 42 6 -0.000269947 -0.000244869 -0.000346183 43 1 -0.000352787 -0.000265640 -0.000019976 44 6 0.000804562 0.000712920 -0.000179457 45 1 -0.000314564 -0.000043271 0.000532372 46 1 -0.000129653 -0.000243390 -0.000102856 47 1 -0.000224797 -0.000066391 -0.000117089 48 6 -0.000293954 0.000298037 0.001078106 49 1 -0.000365932 -0.000005357 -0.000252674 50 1 0.000201890 -0.000297103 -0.000191729 51 1 -0.000068977 -0.000000485 -0.000445512 52 6 -0.001400869 0.000717375 -0.000205213 53 1 0.000123295 0.000328056 0.000820242 54 6 -0.000543792 -0.001270748 -0.000559347 55 1 -0.000035698 0.000241857 0.000058350 56 1 0.000419021 0.000046294 0.000153421 57 1 -0.000371734 0.000419398 0.000250613 58 6 0.000751167 -0.000242514 -0.000599925 59 1 -0.000150942 0.000344153 0.000155373 60 1 0.000086300 -0.000143070 0.000250139 61 1 -0.000318067 0.000073029 -0.000149437 62 6 0.000783267 -0.000584655 0.000315172 63 6 -0.000385297 0.000049772 -0.000028910 64 6 -0.001097089 0.000656368 -0.000375231 65 1 0.000054731 -0.000310468 0.000155694 66 6 0.000637110 0.000151207 -0.000732998 67 1 -0.000357900 0.000088480 0.000491528 68 6 0.000825600 -0.000024798 0.000364182 69 1 -0.000083909 -0.000228853 0.000072527 70 6 -0.000382266 -0.000537308 -0.000028241 71 6 0.000372773 0.000233238 -0.000700038 72 1 -0.000188503 0.000649068 0.000300292 73 6 0.000495031 -0.000795440 -0.000473945 74 1 0.000002251 0.000007697 0.000045288 75 1 0.000120804 0.000017730 -0.000018136 76 1 -0.000031110 0.000343253 -0.000321629 77 6 -0.000250913 0.000534626 0.001236703 78 1 0.000328795 -0.000005865 -0.000361484 79 1 -0.000133307 0.000173336 -0.000154883 80 1 0.000206545 -0.000125165 -0.000368830 81 6 0.000001655 0.001211005 -0.000089879 82 1 -0.000148876 -0.000521924 -0.000095265 83 6 -0.001384273 -0.000440860 -0.000440806 84 1 -0.000011928 -0.000223778 -0.000300166 85 1 0.000211597 -0.000005263 0.000289637 86 1 0.000355089 0.000399709 0.000206538 87 6 -0.000024334 -0.001123226 -0.000594667 88 1 -0.000057930 0.000353741 -0.000004992 89 1 0.000290596 0.000153000 0.000208676 90 1 -0.000083630 -0.000048414 0.000016710 91 6 -0.000088169 -0.000862576 -0.000609334 92 6 0.000874507 0.000822858 0.000761795 93 6 0.000404065 0.000289013 -0.000798131 94 1 0.000005974 0.000265196 -0.000046105 95 6 0.000315502 -0.000931491 0.000049037 96 1 -0.000140822 0.000318778 -0.000027211 97 6 -0.000585635 -0.000908213 0.000759335 98 1 0.000063571 0.000339632 -0.000041017 99 6 -0.000926534 0.000536643 -0.000430534 100 6 0.000122257 -0.000854763 -0.000091742 101 1 0.000161595 0.000224700 0.000134586 102 6 -0.001163255 -0.000188335 -0.000514441 103 1 0.000291195 0.000543990 0.000605357 104 1 0.000167430 0.000041104 -0.000217456 105 1 0.000333747 -0.000106318 0.000013980 106 6 -0.000181745 0.000482973 0.001009686 107 1 0.000256900 -0.000341295 -0.000043484 108 1 0.000086262 0.000116888 -0.000371607 109 1 -0.000063519 0.000005272 -0.000268692 110 6 0.000507478 -0.000778972 0.000377950 111 1 -0.000617736 -0.000557016 0.000435467 112 6 0.000968843 0.000935207 -0.000896517 113 1 -0.000062860 -0.000187117 -0.000274006 114 1 -0.000272816 0.000037088 0.000152694 115 1 0.000160558 -0.000179725 0.000407073 116 6 -0.000692805 0.000337760 -0.000820382 117 1 0.000113388 -0.000200708 0.000239907 118 1 -0.000032116 0.000159219 0.000164898 119 1 -0.000016569 -0.000019684 -0.000127865 ------------------------------------------------------------------- Cartesian Forces: Max 0.001676477 RMS 0.000458870 Leave Link 716 at Wed Mar 8 17:27:46 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/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 0.004794926 RMS 0.000618752 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 = .61875D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 7 6 9 8 10 12 11 14 13 16 15 17 ITU= 0 -1 0 -1 0 -1 1 0 -1 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00233 0.00271 0.00277 0.00281 Eigenvalues --- 0.00284 0.00296 0.00312 0.00319 0.00322 Eigenvalues --- 0.00384 0.00387 0.00391 0.00402 0.00405 Eigenvalues --- 0.00407 0.00411 0.00422 0.00431 0.00453 Eigenvalues --- 0.00454 0.00486 0.00498 0.00534 0.00541 Eigenvalues --- 0.00579 0.01031 0.01140 0.01217 0.01324 Eigenvalues --- 0.01345 0.01368 0.01375 0.01408 0.01429 Eigenvalues --- 0.01456 0.01461 0.01508 0.01681 0.01906 Eigenvalues --- 0.01979 0.02061 0.02100 0.02155 0.02173 Eigenvalues --- 0.02199 0.02277 0.02287 0.02287 0.02302 Eigenvalues --- 0.02335 0.02347 0.02354 0.02358 0.02382 Eigenvalues --- 0.02393 0.02398 0.02404 0.02429 0.02452 Eigenvalues --- 0.02477 0.02485 0.03678 0.03687 0.03761 Eigenvalues --- 0.03772 0.03813 0.03859 0.03902 0.03919 Eigenvalues --- 0.04780 0.04892 0.04930 0.04942 0.04961 Eigenvalues --- 0.04963 0.04977 0.04998 0.05147 0.05329 Eigenvalues --- 0.05387 0.05396 0.05414 0.05465 0.05469 Eigenvalues --- 0.05476 0.05481 0.05486 0.05507 0.05518 Eigenvalues --- 0.05525 0.05539 0.05545 0.05557 0.05581 Eigenvalues --- 0.05589 0.05622 0.05626 0.05634 0.05635 Eigenvalues --- 0.05646 0.05652 0.05656 0.05661 0.05667 Eigenvalues --- 0.05675 0.05677 0.05689 0.05706 0.05707 Eigenvalues --- 0.05715 0.05726 0.05728 0.05733 0.05747 Eigenvalues --- 0.05758 0.05760 0.05768 0.05867 0.07373 Eigenvalues --- 0.07692 0.08619 0.08764 0.09953 0.10825 Eigenvalues --- 0.12533 0.13251 0.13718 0.14243 0.14496 Eigenvalues --- 0.14801 0.15208 0.15664 0.15868 0.15993 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 0.16002 Eigenvalues --- 0.16009 0.16013 0.16020 0.16062 0.16128 Eigenvalues --- 0.16278 0.16335 0.16485 0.16677 0.16799 Eigenvalues --- 0.16863 0.16908 0.17239 0.17917 0.18283 Eigenvalues --- 0.18345 0.18351 0.18449 0.18466 0.18534 Eigenvalues --- 0.18711 0.18953 0.19746 0.21997 0.22080 Eigenvalues --- 0.22100 0.22144 0.23229 0.23267 0.23427 Eigenvalues --- 0.23454 0.23686 0.24112 0.24574 0.24692 Eigenvalues --- 0.24828 0.24839 0.24854 0.24909 0.24921 Eigenvalues --- 0.24949 0.24959 0.24965 0.25045 0.26840 Eigenvalues --- 0.28658 0.28782 0.28802 0.28901 0.28982 Eigenvalues --- 0.29039 0.29106 0.29439 0.29541 0.29554 Eigenvalues --- 0.29624 0.29662 0.29671 0.29707 0.29763 Eigenvalues --- 0.29816 0.29967 0.30034 0.30318 0.30539 Eigenvalues --- 0.30640 0.30677 0.30788 0.34667 0.36839 Eigenvalues --- 0.38679 0.39554 0.40137 0.40404 0.40680 Eigenvalues --- 0.41248 0.41409 0.42779 0.43700 0.44080 Eigenvalues --- 0.44238 0.45118 0.45670 0.46671 0.46798 Eigenvalues --- 0.47034 0.47421 0.47503 0.47570 0.47620 Eigenvalues --- 0.47685 0.47718 0.47724 0.47762 0.47856 Eigenvalues --- 0.47989 0.48340 0.48534 0.48851 0.49957 Eigenvalues --- 0.50287 0.50348 0.50590 0.50883 0.51025 Eigenvalues --- 0.51096 0.51143 0.51163 0.51185 0.51224 Eigenvalues --- 0.51249 0.51261 0.51280 0.51284 0.51288 Eigenvalues --- 0.51290 0.51294 0.51296 0.51318 0.51320 Eigenvalues --- 0.51331 0.51333 0.51334 0.51336 0.51354 Eigenvalues --- 0.51358 0.51362 0.51371 0.51378 0.51384 Eigenvalues --- 0.51391 0.51403 0.51408 0.51417 0.51423 Eigenvalues --- 0.51427 0.51430 0.51443 0.51451 0.51466 Eigenvalues --- 0.51470 0.51474 0.51481 0.51498 0.51507 Eigenvalues --- 0.51517 0.51527 0.51582 0.51879 0.52604 Eigenvalues --- 0.52858 0.55568 0.57484 0.57533 0.57599 Eigenvalues --- 0.57620 0.57629 0.57646 0.57717 0.57776 Eigenvalues --- 0.57807 0.57838 0.57907 0.68193 0.85102 Eigenvalues --- 1.25300 RFO step: Lambda=-4.22394806D-03 EMin= 1.42373805D-03 Quartic linear search produced a step of -0.02909. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.288 Iteration 1 RMS(Cart)= 0.05857105 RMS(Int)= 0.00040466 Iteration 2 RMS(Cart)= 0.00121873 RMS(Int)= 0.00000776 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000775 ITry= 1 IFail=0 DXMaxC= 2.36D-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 5.12040 0.00200 -0.00011 0.01221 0.01209 5.13249 R2 5.12447 0.00055 -0.00011 0.01020 0.01009 5.13455 R3 3.79219 -0.00010 0.00003 -0.00489 -0.00486 3.78733 R4 3.86276 0.00071 -0.00002 0.00022 0.00021 3.86297 R5 3.79782 0.00086 0.00003 -0.00423 -0.00420 3.79362 R6 3.86711 0.00052 -0.00002 0.00031 0.00029 3.86740 R7 2.67822 0.00008 0.00001 -0.00188 -0.00187 2.67635 R8 2.69212 -0.00104 0.00003 -0.00507 -0.00504 2.68708 R9 2.65310 0.00023 -0.00001 0.00137 0.00137 2.65447 R10 2.88972 -0.00027 0.00001 -0.00200 -0.00199 2.88773 R11 2.05801 -0.00022 0.00002 -0.00078 -0.00077 2.05724 R12 2.62655 0.00067 -0.00001 0.00323 0.00322 2.62977 R13 2.05921 -0.00038 0.00002 -0.00119 -0.00117 2.05804 R14 2.63252 0.00088 -0.00002 0.00334 0.00333 2.63584 R15 2.05544 -0.00013 0.00002 -0.00023 -0.00022 2.05523 R16 2.64711 0.00002 0.00001 -0.00130 -0.00129 2.64582 R17 2.89411 -0.00105 0.00004 -0.00577 -0.00574 2.88838 R18 2.06791 0.00017 -0.00001 0.00100 0.00099 2.06890 R19 2.91516 -0.00042 0.00003 -0.00277 -0.00275 2.91241 R20 2.91529 -0.00053 0.00003 -0.00348 -0.00345 2.91184 R21 2.07271 0.00017 0.00000 0.00048 0.00048 2.07318 R22 2.07219 0.00046 -0.00001 0.00096 0.00095 2.07314 R23 2.07355 0.00026 -0.00001 0.00105 0.00104 2.07459 R24 2.07542 0.00027 -0.00001 0.00092 0.00091 2.07633 R25 2.07565 0.00030 -0.00001 0.00102 0.00101 2.07666 R26 2.07348 0.00022 -0.00001 0.00107 0.00106 2.07454 R27 2.06743 0.00028 -0.00001 0.00157 0.00156 2.06899 R28 2.91165 -0.00080 0.00004 -0.00463 -0.00459 2.90706 R29 2.92133 -0.00052 0.00002 -0.00322 -0.00319 2.91814 R30 2.07269 0.00025 0.00000 0.00048 0.00048 2.07317 R31 2.07349 0.00035 -0.00001 0.00119 0.00118 2.07466 R32 2.07357 0.00048 -0.00001 0.00174 0.00173 2.07530 R33 2.07566 0.00025 -0.00001 0.00092 0.00091 2.07657 R34 2.07670 0.00015 -0.00001 0.00079 0.00078 2.07748 R35 2.07265 0.00010 0.00000 0.00054 0.00054 2.07319 R36 2.70345 0.00086 0.00000 -0.00021 -0.00021 2.70324 R37 2.70481 0.00014 0.00002 -0.00297 -0.00295 2.70186 R38 2.65654 0.00017 0.00000 0.00051 0.00051 2.65706 R39 2.88767 0.00018 0.00000 -0.00052 -0.00052 2.88715 R40 2.05734 -0.00022 0.00002 -0.00075 -0.00073 2.05661 R41 2.62171 0.00026 -0.00001 0.00285 0.00283 2.62454 R42 2.05896 -0.00032 0.00002 -0.00101 -0.00099 2.05797 R43 2.63461 0.00054 -0.00001 0.00281 0.00280 2.63742 R44 2.05511 -0.00029 0.00002 -0.00036 -0.00034 2.05477 R45 2.64163 0.00003 0.00001 -0.00022 -0.00021 2.64141 R46 2.88988 -0.00028 0.00004 -0.00517 -0.00513 2.88475 R47 2.06399 -0.00007 -0.00001 0.00045 0.00044 2.06442 R48 2.91491 -0.00027 0.00003 -0.00334 -0.00330 2.91160 R49 2.91921 -0.00036 0.00003 -0.00357 -0.00354 2.91567 R50 2.06353 0.00061 0.00000 0.00063 0.00063 2.06416 R51 2.07390 0.00026 -0.00001 0.00099 0.00098 2.07488 R52 2.07632 0.00017 -0.00001 0.00087 0.00086 2.07718 R53 2.07326 0.00037 -0.00001 0.00121 0.00120 2.07447 R54 2.07444 0.00035 -0.00001 0.00123 0.00122 2.07566 R55 2.07378 -0.00004 -0.00001 0.00055 0.00054 2.07433 R56 2.06675 0.00011 -0.00001 0.00105 0.00104 2.06779 R57 2.90932 -0.00074 0.00004 -0.00539 -0.00535 2.90397 R58 2.91738 -0.00050 0.00002 -0.00296 -0.00293 2.91445 R59 2.07026 -0.00007 0.00000 0.00056 0.00056 2.07083 R60 2.07312 0.00032 -0.00001 0.00114 0.00113 2.07425 R61 2.07351 0.00050 -0.00001 0.00182 0.00180 2.07531 R62 2.07590 0.00028 -0.00001 0.00097 0.00096 2.07686 R63 2.07616 0.00020 -0.00001 0.00080 0.00079 2.07695 R64 2.07145 0.00003 -0.00001 0.00080 0.00079 2.07225 R65 2.67813 0.00170 0.00001 -0.00110 -0.00109 2.67704 R66 2.69389 -0.00108 0.00003 -0.00463 -0.00460 2.68928 R67 2.65424 0.00025 0.00000 0.00084 0.00084 2.65507 R68 2.88928 -0.00080 0.00000 -0.00125 -0.00125 2.88803 R69 2.05806 -0.00028 0.00002 -0.00090 -0.00088 2.05717 R70 2.62520 0.00047 -0.00001 0.00319 0.00317 2.62837 R71 2.05930 -0.00040 0.00002 -0.00128 -0.00126 2.05804 R72 2.63432 0.00021 -0.00001 0.00260 0.00258 2.63690 R73 2.05483 -0.00012 0.00001 -0.00007 -0.00006 2.05478 R74 2.64599 -0.00006 0.00001 -0.00147 -0.00145 2.64454 R75 2.89475 -0.00098 0.00005 -0.00753 -0.00748 2.88727 R76 2.06768 -0.00007 -0.00002 0.00134 0.00133 2.06901 R77 2.91604 -0.00063 0.00003 -0.00368 -0.00365 2.91239 R78 2.91732 -0.00059 0.00003 -0.00381 -0.00378 2.91354 R79 2.07191 0.00004 0.00000 0.00067 0.00066 2.07257 R80 2.07281 -0.00011 -0.00001 0.00097 0.00097 2.07378 R81 2.07366 0.00043 -0.00001 0.00116 0.00115 2.07482 R82 2.07527 0.00038 -0.00001 0.00121 0.00120 2.07647 R83 2.07569 0.00012 -0.00001 0.00089 0.00088 2.07658 R84 2.07291 0.00021 -0.00001 0.00087 0.00087 2.07378 R85 2.07144 0.00053 -0.00001 0.00131 0.00130 2.07274 R86 2.91265 -0.00085 0.00005 -0.00599 -0.00594 2.90672 R87 2.92632 -0.00067 0.00003 -0.00388 -0.00385 2.92247 R88 2.07238 0.00033 -0.00001 0.00122 0.00121 2.07359 R89 2.07317 0.00031 -0.00001 0.00097 0.00096 2.07413 R90 2.07410 0.00051 -0.00001 0.00181 0.00179 2.07590 R91 2.07549 0.00032 -0.00001 0.00110 0.00110 2.07659 R92 2.07653 0.00022 -0.00001 0.00082 0.00081 2.07735 R93 2.07166 0.00009 0.00000 0.00057 0.00057 2.07223 R94 2.71280 -0.00042 0.00002 -0.00315 -0.00312 2.70968 R95 2.70660 -0.00008 0.00004 -0.00433 -0.00429 2.70231 R96 2.65696 -0.00002 0.00001 -0.00072 -0.00070 2.65626 R97 2.88608 -0.00026 0.00004 -0.00516 -0.00512 2.88096 R98 2.05596 -0.00005 0.00002 -0.00028 -0.00027 2.05570 R99 2.62049 0.00077 -0.00002 0.00314 0.00312 2.62361 R100 2.05894 -0.00035 0.00002 -0.00111 -0.00109 2.05785 R101 2.63362 0.00071 -0.00001 0.00280 0.00278 2.63640 R102 2.05502 -0.00023 0.00002 -0.00088 -0.00086 2.05416 R103 2.64152 0.00058 0.00000 0.00090 0.00090 2.64242 R104 2.88956 -0.00041 0.00002 -0.00302 -0.00301 2.88655 R105 2.06241 0.00009 -0.00001 0.00064 0.00063 2.06304 R106 2.91612 -0.00024 0.00002 -0.00239 -0.00237 2.91376 R107 2.91655 -0.00044 0.00004 -0.00519 -0.00515 2.91140 R108 2.06239 0.00085 0.00000 0.00115 0.00115 2.06354 R109 2.07375 0.00021 -0.00001 0.00075 0.00075 2.07449 R110 2.07601 0.00029 -0.00001 0.00124 0.00123 2.07724 R111 2.07363 0.00043 -0.00001 0.00156 0.00155 2.07518 R112 2.07416 0.00037 -0.00001 0.00119 0.00118 2.07533 R113 2.07392 0.00004 -0.00001 0.00087 0.00086 2.07478 R114 2.06772 -0.00011 -0.00001 0.00023 0.00022 2.06794 R115 2.91359 -0.00113 0.00005 -0.00730 -0.00724 2.90635 R116 2.91849 -0.00066 0.00002 -0.00327 -0.00325 2.91524 R117 2.07021 0.00029 -0.00001 0.00094 0.00093 2.07114 R118 2.07328 0.00027 -0.00001 0.00103 0.00102 2.07430 R119 2.07437 0.00037 -0.00001 0.00129 0.00128 2.07565 R120 2.07572 0.00026 -0.00001 0.00098 0.00097 2.07669 R121 2.07607 0.00020 -0.00001 0.00084 0.00083 2.07690 R122 2.07294 0.00003 0.00000 0.00026 0.00025 2.07319 A1 1.49786 0.00075 0.00012 -0.00993 -0.00981 1.48805 A2 1.93700 -0.00151 -0.00002 0.00169 0.00165 1.93865 A3 1.27394 0.00403 0.00009 -0.00352 -0.00343 1.27051 A4 1.81923 -0.00265 0.00004 -0.00641 -0.00637 1.81286 A5 1.91263 0.00221 0.00001 0.00029 0.00030 1.91293 A6 1.24108 0.00060 0.00003 -0.00028 -0.00025 1.24083 A7 1.84149 -0.00215 -0.00003 -0.00008 -0.00011 1.84138 A8 2.12487 -0.00104 0.00001 -0.00001 0.00000 2.12487 A9 2.06150 0.00097 0.00000 -0.00114 -0.00114 2.06036 A10 2.08986 0.00007 -0.00001 0.00123 0.00122 2.09108 A11 2.07578 0.00028 0.00000 0.00012 0.00012 2.07590 A12 2.16262 -0.00059 0.00002 -0.00308 -0.00305 2.15956 A13 2.04478 0.00031 -0.00003 0.00297 0.00294 2.04772 A14 2.07838 0.00016 0.00001 -0.00025 -0.00025 2.07813 A15 2.11896 -0.00040 0.00001 -0.00148 -0.00148 2.11748 A16 2.08580 0.00024 -0.00001 0.00171 0.00170 2.08751 A17 2.10019 0.00005 0.00000 0.00007 0.00006 2.10025 A18 2.08435 -0.00010 0.00000 0.00013 0.00013 2.08448 A19 2.09856 0.00005 0.00000 -0.00026 -0.00026 2.09831 A20 2.07753 0.00035 -0.00003 0.00511 0.00508 2.08261 A21 2.11835 -0.00023 0.00001 -0.00255 -0.00254 2.11581 A22 2.08729 -0.00011 0.00002 -0.00258 -0.00256 2.08473 A23 2.07530 0.00039 -0.00002 0.00290 0.00288 2.07818 A24 2.13220 -0.00035 0.00001 -0.00257 -0.00256 2.12964 A25 2.07362 -0.00004 0.00000 -0.00027 -0.00026 2.07336 A26 1.89664 -0.00014 -0.00001 0.00064 0.00063 1.89727 A27 1.95573 0.00053 -0.00002 0.00184 0.00183 1.95756 A28 1.94297 -0.00014 0.00000 0.00020 0.00020 1.94317 A29 1.85174 -0.00020 0.00002 -0.00096 -0.00095 1.85080 A30 1.88035 0.00026 0.00000 0.00026 0.00025 1.88061 A31 1.93220 -0.00032 0.00001 -0.00203 -0.00202 1.93018 A32 1.93320 0.00002 -0.00002 0.00055 0.00054 1.93374 A33 1.91064 0.00010 -0.00001 0.00048 0.00047 1.91111 A34 1.94277 0.00032 -0.00004 0.00315 0.00311 1.94588 A35 1.89590 -0.00013 0.00002 -0.00178 -0.00176 1.89414 A36 1.88836 -0.00009 0.00002 -0.00055 -0.00053 1.88783 A37 1.89187 -0.00023 0.00003 -0.00204 -0.00202 1.88985 A38 1.92650 -0.00002 -0.00001 0.00034 0.00033 1.92683 A39 1.92345 0.00014 -0.00002 0.00177 0.00174 1.92519 A40 1.93789 0.00025 -0.00002 0.00138 0.00136 1.93925 A41 1.89677 -0.00007 0.00002 -0.00090 -0.00088 1.89589 A42 1.88669 -0.00019 0.00003 -0.00247 -0.00244 1.88425 A43 1.89144 -0.00012 0.00001 -0.00026 -0.00025 1.89119 A44 1.89094 0.00006 -0.00002 0.00212 0.00210 1.89304 A45 2.01068 -0.00037 0.00001 -0.00395 -0.00393 2.00675 A46 1.90097 0.00021 -0.00002 0.00230 0.00229 1.90325 A47 1.85563 -0.00002 0.00001 0.00031 0.00032 1.85596 A48 1.88089 -0.00005 0.00001 -0.00131 -0.00130 1.87959 A49 1.92012 0.00017 0.00000 0.00058 0.00058 1.92071 A50 1.94838 -0.00006 -0.00004 0.00304 0.00299 1.95136 A51 1.90302 0.00008 0.00001 -0.00070 -0.00069 1.90233 A52 1.95207 0.00006 -0.00002 0.00011 0.00008 1.95215 A53 1.89128 -0.00003 0.00002 -0.00162 -0.00159 1.88969 A54 1.88994 0.00009 0.00001 0.00099 0.00099 1.89094 A55 1.87688 -0.00015 0.00004 -0.00207 -0.00203 1.87485 A56 1.91857 0.00006 -0.00001 0.00041 0.00040 1.91897 A57 1.92778 0.00012 -0.00002 0.00125 0.00123 1.92901 A58 1.93351 -0.00005 -0.00001 0.00018 0.00017 1.93368 A59 1.89439 -0.00012 0.00002 -0.00140 -0.00138 1.89301 A60 1.89465 -0.00005 0.00002 -0.00102 -0.00101 1.89364 A61 1.89408 0.00004 0.00001 0.00052 0.00052 1.89461 A62 2.18837 -0.00017 -0.00002 0.00265 0.00261 2.19099 A63 2.01588 0.00075 0.00001 -0.00148 -0.00149 2.01439 A64 2.07814 -0.00053 0.00001 -0.00071 -0.00073 2.07741 A65 2.07508 0.00042 -0.00001 0.00129 0.00127 2.07635 A66 2.17413 0.00064 0.00000 0.00028 0.00028 2.17441 A67 2.03379 -0.00107 0.00000 -0.00151 -0.00150 2.03229 A68 2.07306 -0.00008 0.00001 -0.00155 -0.00153 2.07153 A69 2.12397 -0.00012 0.00000 -0.00073 -0.00074 2.12323 A70 2.08615 0.00020 -0.00002 0.00228 0.00227 2.08842 A71 2.10052 0.00006 0.00000 0.00018 0.00018 2.10071 A72 2.08490 -0.00018 0.00000 -0.00057 -0.00057 2.08432 A73 2.09774 0.00012 0.00000 0.00039 0.00039 2.09813 A74 2.07890 0.00020 -0.00003 0.00490 0.00486 2.08376 A75 2.12021 0.00019 0.00001 -0.00161 -0.00160 2.11861 A76 2.08408 -0.00038 0.00002 -0.00330 -0.00328 2.08080 A77 2.08211 0.00027 -0.00002 0.00305 0.00300 2.08511 A78 2.13620 0.00109 0.00000 0.00089 0.00086 2.13707 A79 2.06328 -0.00138 0.00003 -0.00462 -0.00461 2.05866 A80 1.89463 0.00007 -0.00003 0.00362 0.00359 1.89822 A81 1.93676 -0.00036 0.00000 -0.00089 -0.00090 1.93586 A82 1.96695 0.00040 0.00002 -0.00252 -0.00251 1.96444 A83 1.87583 -0.00005 -0.00001 0.00101 0.00100 1.87684 A84 1.87404 0.00018 -0.00001 0.00279 0.00278 1.87682 A85 1.91224 -0.00024 0.00003 -0.00361 -0.00359 1.90865 A86 1.93891 0.00009 -0.00002 0.00037 0.00035 1.93927 A87 1.91985 0.00012 -0.00001 0.00088 0.00087 1.92072 A88 1.92158 0.00021 -0.00002 0.00203 0.00201 1.92359 A89 1.88918 -0.00011 0.00002 -0.00119 -0.00117 1.88801 A90 1.89792 -0.00013 0.00001 0.00000 0.00001 1.89793 A91 1.89549 -0.00020 0.00003 -0.00223 -0.00220 1.89329 A92 1.94627 -0.00021 -0.00001 -0.00127 -0.00128 1.94499 A93 1.90908 0.00011 -0.00001 0.00110 0.00109 1.91017 A94 1.94124 0.00064 -0.00004 0.00367 0.00363 1.94487 A95 1.88343 -0.00008 0.00003 -0.00187 -0.00184 1.88158 A96 1.88818 -0.00018 0.00001 -0.00034 -0.00032 1.88786 A97 1.89400 -0.00032 0.00002 -0.00149 -0.00147 1.89253 A98 1.88462 0.00019 -0.00002 0.00336 0.00334 1.88795 A99 1.99214 -0.00008 0.00002 -0.00400 -0.00398 1.98816 A100 1.90895 0.00012 -0.00001 0.00121 0.00121 1.91016 A101 1.85557 0.00007 0.00002 -0.00035 -0.00033 1.85524 A102 1.87669 -0.00018 0.00002 -0.00255 -0.00253 1.87416 A103 1.94090 -0.00012 -0.00002 0.00234 0.00232 1.94322 A104 1.93792 0.00034 -0.00003 0.00244 0.00241 1.94033 A105 1.90454 0.00009 0.00000 -0.00018 -0.00018 1.90437 A106 1.95855 -0.00007 -0.00002 -0.00025 -0.00027 1.95827 A107 1.89099 -0.00025 0.00003 -0.00235 -0.00232 1.88867 A108 1.88947 -0.00005 0.00001 0.00084 0.00085 1.89031 A109 1.88035 -0.00008 0.00002 -0.00068 -0.00066 1.87969 A110 1.92513 0.00014 -0.00001 0.00091 0.00090 1.92602 A111 1.92668 0.00002 -0.00002 0.00103 0.00101 1.92769 A112 1.92910 0.00014 -0.00002 0.00071 0.00069 1.92979 A113 1.89416 -0.00010 0.00002 -0.00117 -0.00115 1.89301 A114 1.89426 -0.00015 0.00002 -0.00128 -0.00126 1.89300 A115 1.89363 -0.00005 0.00001 -0.00029 -0.00027 1.89336 A116 2.11391 0.00479 0.00003 -0.00017 -0.00014 2.11377 A117 2.07472 -0.00398 -0.00003 0.00033 0.00030 2.07502 A118 2.08986 -0.00079 0.00000 -0.00007 -0.00008 2.08978 A119 2.07567 -0.00015 -0.00001 0.00097 0.00096 2.07662 A120 2.16404 0.00288 0.00004 -0.00275 -0.00271 2.16133 A121 2.04345 -0.00273 -0.00003 0.00179 0.00176 2.04521 A122 2.07777 -0.00029 0.00000 -0.00036 -0.00035 2.07742 A123 2.11861 0.00028 0.00001 -0.00153 -0.00152 2.11709 A124 2.08677 0.00000 -0.00001 0.00188 0.00187 2.08864 A125 2.10058 0.00012 0.00000 0.00021 0.00021 2.10079 A126 2.08465 -0.00024 0.00000 -0.00007 -0.00008 2.08457 A127 2.09788 0.00012 0.00000 -0.00019 -0.00019 2.09769 A128 2.07678 0.00038 -0.00003 0.00516 0.00513 2.08190 A129 2.11857 -0.00035 0.00001 -0.00204 -0.00203 2.11654 A130 2.08783 -0.00003 0.00002 -0.00312 -0.00310 2.08473 A131 2.07421 0.00126 -0.00002 0.00336 0.00334 2.07755 A132 2.12608 -0.00126 -0.00002 0.00143 0.00141 2.12749 A133 2.08111 0.00002 0.00004 -0.00455 -0.00452 2.07659 A134 1.90049 0.00006 -0.00001 0.00150 0.00149 1.90198 A135 1.95628 0.00004 -0.00002 0.00196 0.00194 1.95822 A136 1.94413 0.00008 -0.00001 0.00098 0.00097 1.94509 A137 1.85461 0.00004 0.00005 -0.00383 -0.00378 1.85083 A138 1.87884 0.00035 0.00000 0.00119 0.00118 1.88002 A139 1.92548 -0.00055 0.00000 -0.00199 -0.00199 1.92350 A140 1.93759 -0.00005 -0.00001 -0.00085 -0.00086 1.93673 A141 1.91138 -0.00007 -0.00001 0.00014 0.00013 1.91151 A142 1.93838 0.00028 -0.00005 0.00404 0.00400 1.94238 A143 1.89511 0.00003 0.00002 -0.00084 -0.00082 1.89428 A144 1.88817 -0.00007 0.00001 0.00000 0.00001 1.88818 A145 1.89208 -0.00013 0.00003 -0.00265 -0.00262 1.88947 A146 1.92458 0.00012 -0.00002 0.00154 0.00152 1.92610 A147 1.92173 -0.00003 -0.00001 0.00077 0.00076 1.92249 A148 1.93991 0.00043 -0.00003 0.00247 0.00244 1.94234 A149 1.89612 -0.00009 0.00002 -0.00116 -0.00114 1.89498 A150 1.88735 -0.00039 0.00003 -0.00324 -0.00321 1.88414 A151 1.89309 -0.00005 0.00002 -0.00056 -0.00054 1.89255 A152 1.88996 0.00004 -0.00002 0.00229 0.00226 1.89222 A153 2.01196 -0.00047 0.00004 -0.00773 -0.00770 2.00426 A154 1.90460 0.00028 -0.00002 0.00348 0.00347 1.90807 A155 1.86317 -0.00006 0.00003 -0.00166 -0.00163 1.86153 A156 1.88746 -0.00018 0.00001 -0.00118 -0.00118 1.88628 A157 1.90287 0.00039 -0.00003 0.00489 0.00487 1.90774 A158 1.95687 -0.00029 -0.00002 -0.00002 -0.00004 1.95682 A159 1.90399 0.00014 0.00001 -0.00080 -0.00079 1.90320 A160 1.94230 0.00030 -0.00004 0.00267 0.00263 1.94494 A161 1.89209 0.00005 0.00001 -0.00017 -0.00015 1.89193 A162 1.88710 0.00004 0.00001 0.00061 0.00062 1.88772 A163 1.87927 -0.00026 0.00004 -0.00247 -0.00243 1.87684 A164 1.91252 0.00010 -0.00001 0.00049 0.00049 1.91301 A165 1.92641 0.00010 -0.00002 0.00139 0.00137 1.92778 A166 1.94293 -0.00004 -0.00002 0.00012 0.00010 1.94304 A167 1.89436 -0.00014 0.00003 -0.00212 -0.00209 1.89227 A168 1.89439 -0.00007 0.00002 -0.00079 -0.00078 1.89361 A169 1.89225 0.00004 0.00001 0.00081 0.00081 1.89306 A170 2.19062 -0.00025 -0.00003 0.00352 0.00341 2.19403 A171 2.01560 0.00036 0.00003 -0.00209 -0.00215 2.01345 A172 2.07097 -0.00004 -0.00001 0.00080 0.00075 2.07172 A173 2.08005 0.00045 0.00000 0.00109 0.00109 2.08114 A174 2.16414 -0.00017 -0.00003 0.00295 0.00289 2.16703 A175 2.03697 -0.00030 0.00002 -0.00326 -0.00328 2.03369 A176 2.07357 -0.00016 0.00002 -0.00266 -0.00264 2.07093 A177 2.12305 -0.00017 0.00000 -0.00109 -0.00108 2.12197 A178 2.08654 0.00034 -0.00002 0.00373 0.00370 2.09024 A179 2.10147 0.00008 0.00000 0.00007 0.00007 2.10154 A180 2.08361 -0.00020 0.00000 -0.00057 -0.00058 2.08302 A181 2.09810 0.00013 0.00000 0.00049 0.00049 2.09859 A182 2.07883 0.00029 -0.00002 0.00367 0.00365 2.08248 A183 2.12379 -0.00019 0.00002 -0.00206 -0.00206 2.12174 A184 2.08052 -0.00010 0.00001 -0.00164 -0.00163 2.07889 A185 2.08431 0.00015 -0.00001 0.00155 0.00155 2.08587 A186 2.14359 0.00026 0.00003 -0.00256 -0.00253 2.14106 A187 2.05354 -0.00040 -0.00002 0.00097 0.00094 2.05449 A188 1.89412 0.00001 -0.00002 0.00281 0.00277 1.89689 A189 1.91438 0.00027 -0.00003 0.00329 0.00326 1.91764 A190 1.98290 -0.00010 0.00004 -0.00532 -0.00528 1.97762 A191 1.87907 -0.00028 -0.00001 0.00125 0.00124 1.88030 A192 1.87402 0.00018 0.00002 -0.00154 -0.00151 1.87250 A193 1.91608 -0.00009 0.00000 -0.00025 -0.00024 1.91584 A194 1.93549 0.00015 -0.00003 0.00243 0.00239 1.93789 A195 1.92330 0.00008 -0.00002 0.00101 0.00099 1.92429 A196 1.91862 0.00022 -0.00001 0.00120 0.00119 1.91981 A197 1.89147 -0.00013 0.00002 -0.00132 -0.00130 1.89017 A198 1.89484 -0.00015 0.00002 -0.00168 -0.00166 1.89318 A199 1.89937 -0.00018 0.00002 -0.00179 -0.00177 1.89760 A200 1.94896 -0.00010 -0.00002 -0.00046 -0.00048 1.94848 A201 1.90764 0.00011 -0.00001 0.00048 0.00047 1.90811 A202 1.94042 0.00034 -0.00002 0.00131 0.00128 1.94171 A203 1.88038 -0.00007 0.00003 -0.00111 -0.00109 1.87929 A204 1.89085 -0.00010 0.00001 0.00048 0.00048 1.89134 A205 1.89382 -0.00019 0.00002 -0.00078 -0.00077 1.89306 A206 1.89019 0.00019 -0.00002 0.00226 0.00224 1.89243 A207 1.98719 -0.00053 0.00001 -0.00278 -0.00278 1.98440 A208 1.90638 0.00029 -0.00001 0.00245 0.00244 1.90882 A209 1.86831 -0.00012 0.00004 -0.00369 -0.00365 1.86466 A210 1.87164 -0.00023 0.00002 -0.00203 -0.00201 1.86963 A211 1.93576 0.00040 -0.00003 0.00363 0.00360 1.93937 A212 1.94245 -0.00012 -0.00001 -0.00106 -0.00107 1.94138 A213 1.90855 0.00012 0.00000 0.00041 0.00041 1.90896 A214 1.95122 0.00013 -0.00003 0.00122 0.00119 1.95241 A215 1.89003 -0.00001 0.00002 -0.00048 -0.00046 1.88957 A216 1.88960 0.00002 0.00000 0.00125 0.00125 1.89085 A217 1.87996 -0.00014 0.00003 -0.00141 -0.00138 1.87858 A218 1.92504 0.00012 -0.00001 0.00096 0.00094 1.92598 A219 1.92635 0.00011 -0.00002 0.00117 0.00115 1.92750 A220 1.93079 -0.00020 0.00000 -0.00118 -0.00119 1.92960 A221 1.89435 -0.00011 0.00002 -0.00096 -0.00095 1.89340 A222 1.89253 0.00007 0.00001 0.00031 0.00032 1.89285 A223 1.89386 0.00001 0.00001 -0.00032 -0.00031 1.89355 D1 -2.79130 0.00323 0.00078 0.01865 0.01943 -2.77188 D2 1.76233 0.00440 0.00071 0.02731 0.02802 1.79036 D3 -2.73169 -0.00363 -0.00033 -0.01478 -0.01512 -2.74681 D4 1.80152 -0.00081 -0.00031 -0.01452 -0.01483 1.78668 D5 0.81673 -0.00078 -0.00030 0.03832 0.03802 0.85475 D6 -2.45175 -0.00071 -0.00031 0.03910 0.03879 -2.41296 D7 2.15964 0.00245 -0.00020 0.03264 0.03243 2.19207 D8 -1.10884 0.00251 -0.00021 0.03342 0.03320 -1.07564 D9 1.26856 0.00125 0.00019 0.00166 0.00185 1.27042 D10 -1.82951 0.00003 0.00019 -0.01101 -0.01081 -1.84032 D11 -0.61607 0.00155 0.00020 -0.00107 -0.00088 -0.61695 D12 2.56904 0.00033 0.00021 -0.01374 -0.01354 2.55550 D13 0.83720 0.00050 -0.00020 0.00340 0.00319 0.84039 D14 -2.40868 0.00076 -0.00022 0.00432 0.00410 -2.40457 D15 2.14714 0.00095 -0.00018 0.00313 0.00295 2.15009 D16 -1.09874 0.00121 -0.00019 0.00405 0.00386 -1.09488 D17 1.20878 0.00373 -0.00025 0.02046 0.02021 1.22899 D18 -1.81318 0.00297 -0.00012 -0.00170 -0.00182 -1.81501 D19 -0.63823 0.00064 -0.00028 0.02018 0.01990 -0.61833 D20 2.62299 -0.00011 -0.00014 -0.00199 -0.00213 2.62086 D21 3.10789 -0.00001 0.00003 -0.00475 -0.00471 3.10317 D22 -0.02951 -0.00005 0.00007 -0.00890 -0.00882 -0.03833 D23 0.09519 -0.00014 0.00004 -0.00537 -0.00532 0.08987 D24 -3.04220 -0.00018 0.00008 -0.00952 -0.00944 -3.05164 D25 -3.08541 0.00006 -0.00004 0.00497 0.00493 -3.08047 D26 -0.01359 0.00018 -0.00004 0.00594 0.00590 -0.00769 D27 -0.06807 0.00004 -0.00005 0.00565 0.00560 -0.06247 D28 3.00374 0.00016 -0.00004 0.00661 0.00657 3.01032 D29 3.09650 0.00019 -0.00005 0.00644 0.00638 3.10287 D30 -0.05459 0.00019 -0.00002 0.00340 0.00338 -0.05121 D31 -0.04901 0.00022 -0.00009 0.01030 0.01021 -0.03880 D32 3.08309 0.00022 -0.00006 0.00726 0.00721 3.09030 D33 0.16597 0.00021 -0.00020 0.02036 0.02016 0.18613 D34 2.20652 0.00018 -0.00020 0.02066 0.02046 2.22698 D35 -1.90217 0.00005 -0.00019 0.01952 0.01933 -1.88284 D36 -2.97150 0.00017 -0.00016 0.01628 0.01611 -2.95538 D37 -0.93095 0.00014 -0.00016 0.01658 0.01642 -0.91453 D38 1.24355 0.00001 -0.00016 0.01544 0.01529 1.25884 D39 3.14159 0.00002 -0.00003 0.00298 0.00294 -3.13866 D40 -0.01404 -0.00009 0.00001 -0.00159 -0.00158 -0.01562 D41 -0.00954 0.00002 0.00000 -0.00008 -0.00008 -0.00963 D42 3.11802 -0.00009 0.00004 -0.00465 -0.00461 3.11341 D43 -3.10650 0.00000 0.00000 -0.00019 -0.00020 -3.10670 D44 0.04244 -0.00003 -0.00002 0.00189 0.00186 0.04430 D45 0.02108 -0.00010 0.00004 -0.00476 -0.00472 0.01636 D46 -3.11318 -0.00014 0.00002 -0.00268 -0.00266 -3.11584 D47 -0.00116 0.00005 0.00004 -0.00398 -0.00393 -0.00509 D48 -3.07535 -0.00005 0.00004 -0.00481 -0.00477 -3.08012 D49 -3.13538 0.00002 0.00002 -0.00192 -0.00190 -3.13727 D50 0.07363 -0.00009 0.00002 -0.00275 -0.00274 0.07089 D51 0.54263 0.00016 -0.00020 0.01900 0.01881 0.56144 D52 2.61777 -0.00006 -0.00019 0.01841 0.01822 2.63599 D53 -1.49881 0.00007 -0.00019 0.01812 0.01793 -1.48088 D54 -2.66867 0.00030 -0.00019 0.02009 0.01990 -2.64878 D55 -0.59353 0.00008 -0.00018 0.01949 0.01931 -0.57422 D56 1.57306 0.00021 -0.00018 0.01921 0.01902 1.59209 D57 -0.99693 0.00002 -0.00004 0.00443 0.00439 -0.99254 D58 -3.08714 0.00011 -0.00005 0.00598 0.00593 -3.08121 D59 1.10484 0.00012 -0.00005 0.00622 0.00617 1.11101 D60 1.07041 0.00001 -0.00005 0.00562 0.00557 1.07598 D61 -1.01979 0.00010 -0.00007 0.00717 0.00711 -1.01269 D62 -3.11100 0.00012 -0.00007 0.00741 0.00734 -3.10366 D63 3.10579 0.00005 -0.00004 0.00434 0.00430 3.11009 D64 1.01559 0.00013 -0.00005 0.00589 0.00584 1.02142 D65 -1.07562 0.00015 -0.00005 0.00613 0.00608 -1.06954 D66 -1.07895 -0.00022 0.00005 -0.00592 -0.00587 -1.08483 D67 3.10898 -0.00021 0.00005 -0.00616 -0.00610 3.10287 D68 1.01304 -0.00031 0.00006 -0.00789 -0.00782 1.00522 D69 3.12634 -0.00014 0.00007 -0.00698 -0.00691 3.11943 D70 1.03109 -0.00012 0.00007 -0.00721 -0.00714 1.02394 D71 -1.06485 -0.00023 0.00008 -0.00895 -0.00887 -1.07371 D72 1.10872 0.00013 0.00004 -0.00488 -0.00485 1.10387 D73 -0.98654 0.00014 0.00004 -0.00512 -0.00508 -0.99162 D74 -3.08247 0.00004 0.00005 -0.00685 -0.00680 -3.08927 D75 -0.96188 0.00015 -0.00003 0.00384 0.00381 -0.95806 D76 -3.05090 0.00017 -0.00003 0.00442 0.00438 -3.04652 D77 1.15886 0.00026 -0.00007 0.00737 0.00730 1.16616 D78 1.13277 -0.00001 -0.00004 0.00433 0.00430 1.13707 D79 -0.95625 0.00002 -0.00004 0.00491 0.00487 -0.95138 D80 -3.02967 0.00011 -0.00008 0.00786 0.00778 -3.02189 D81 -3.11838 0.00000 -0.00002 0.00326 0.00324 -3.11514 D82 1.07578 0.00003 -0.00003 0.00384 0.00381 1.07959 D83 -0.99764 0.00012 -0.00006 0.00678 0.00673 -0.99091 D84 -1.12032 0.00019 -0.00005 0.00651 0.00646 -1.11386 D85 3.07287 0.00023 -0.00006 0.00720 0.00714 3.08002 D86 0.97363 0.00013 -0.00004 0.00561 0.00557 0.97920 D87 3.11503 0.00003 -0.00002 0.00347 0.00345 3.11848 D88 1.02504 0.00007 -0.00003 0.00417 0.00414 1.02917 D89 -1.07421 -0.00003 -0.00002 0.00258 0.00256 -1.07165 D90 1.09890 -0.00001 -0.00004 0.00353 0.00348 1.10238 D91 -0.99110 0.00003 -0.00005 0.00422 0.00417 -0.98693 D92 -3.09034 -0.00007 -0.00004 0.00263 0.00259 -3.08775 D93 3.12124 -0.00061 -0.00004 -0.00132 -0.00139 3.11986 D94 0.00075 -0.00006 0.00002 -0.00430 -0.00430 -0.00355 D95 -0.06530 0.00069 -0.00005 0.01174 0.01169 -0.05361 D96 3.09739 0.00123 0.00002 0.00876 0.00877 3.10617 D97 -3.11911 0.00043 0.00003 0.00094 0.00097 -3.11814 D98 -0.03926 -0.00005 0.00010 -0.01238 -0.01231 -0.05158 D99 0.06308 -0.00072 0.00004 -0.01096 -0.01091 0.05216 D100 -3.14026 -0.00120 0.00011 -0.02429 -0.02419 3.11873 D101 -3.11473 -0.00007 0.00004 -0.00568 -0.00564 -3.12037 D102 0.02602 -0.00021 0.00003 -0.00482 -0.00480 0.02122 D103 0.00745 -0.00055 -0.00002 -0.00292 -0.00294 0.00451 D104 -3.13499 -0.00069 -0.00003 -0.00206 -0.00211 -3.13710 D105 -0.14537 -0.00030 -0.00006 0.00015 0.00008 -0.14528 D106 1.91234 -0.00052 -0.00009 0.00307 0.00297 1.91531 D107 -2.21890 -0.00082 -0.00004 -0.00417 -0.00421 -2.22311 D108 3.01687 0.00022 0.00000 -0.00280 -0.00279 3.01408 D109 -1.20861 0.00000 -0.00003 0.00012 0.00010 -1.20851 D110 0.94333 -0.00030 0.00003 -0.00712 -0.00709 0.93625 D111 -3.13209 -0.00005 0.00003 -0.00322 -0.00318 -3.13527 D112 0.01652 -0.00024 0.00000 -0.00300 -0.00299 0.01353 D113 0.00865 -0.00019 0.00001 -0.00236 -0.00234 0.00631 D114 -3.12592 -0.00038 -0.00001 -0.00214 -0.00215 -3.12807 D115 3.12417 0.00039 -0.00003 0.00765 0.00762 3.13179 D116 -0.01909 0.00021 -0.00001 0.00381 0.00380 -0.01529 D117 -0.01041 0.00020 -0.00006 0.00787 0.00782 -0.00259 D118 3.12951 0.00002 -0.00004 0.00403 0.00400 3.13351 D119 -0.02109 0.00025 -0.00001 0.00321 0.00320 -0.01790 D120 -3.10352 0.00063 -0.00007 0.01579 0.01570 -3.08782 D121 3.11882 0.00007 0.00001 -0.00063 -0.00061 3.11821 D122 0.03639 0.00045 -0.00005 0.01195 0.01190 0.04829 D123 0.40993 0.00021 -0.00009 0.01380 0.01369 0.42362 D124 2.46903 0.00038 -0.00007 0.01322 0.01313 2.48216 D125 -1.62735 0.00025 -0.00010 0.01430 0.01419 -1.61316 D126 -2.79278 -0.00021 -0.00003 0.00087 0.00086 -2.79192 D127 -0.73368 -0.00004 -0.00001 0.00029 0.00030 -0.73338 D128 1.45313 -0.00017 -0.00003 0.00137 0.00135 1.45449 D129 -0.99559 0.00007 0.00003 -0.00325 -0.00322 -0.99881 D130 -3.08701 0.00007 0.00002 -0.00258 -0.00256 -3.08956 D131 1.10791 0.00011 0.00001 -0.00166 -0.00164 1.10626 D132 1.07351 -0.00007 -0.00001 0.00124 0.00123 1.07473 D133 -1.01791 -0.00007 -0.00002 0.00191 0.00189 -1.01602 D134 -3.10618 -0.00004 -0.00003 0.00283 0.00280 -3.10338 D135 3.10452 -0.00001 -0.00002 0.00320 0.00318 3.10770 D136 1.01310 -0.00001 -0.00003 0.00387 0.00384 1.01694 D137 -1.07517 0.00003 -0.00004 0.00479 0.00475 -1.07042 D138 -1.10802 0.00009 0.00005 -0.00513 -0.00508 -1.11310 D139 3.09328 0.00024 0.00003 -0.00273 -0.00270 3.09058 D140 1.00140 0.00016 0.00004 -0.00390 -0.00387 0.99753 D141 3.08966 -0.00036 0.00009 -0.00993 -0.00985 3.07981 D142 1.00777 -0.00021 0.00006 -0.00753 -0.00746 1.00031 D143 -1.08411 -0.00028 0.00007 -0.00870 -0.00863 -1.09274 D144 1.05751 -0.00028 0.00009 -0.01077 -0.01067 1.04684 D145 -1.02437 -0.00012 0.00007 -0.00837 -0.00829 -1.03266 D146 -3.11626 -0.00020 0.00008 -0.00954 -0.00946 -3.12572 D147 -0.97346 0.00001 -0.00005 0.00604 0.00598 -0.96748 D148 -3.05664 0.00006 -0.00007 0.00756 0.00748 -3.04915 D149 1.14379 0.00015 -0.00008 0.00868 0.00860 1.15238 D150 1.10218 0.00025 -0.00006 0.00764 0.00758 1.10977 D151 -0.98099 0.00029 -0.00007 0.00916 0.00909 -0.97191 D152 -3.06376 0.00038 -0.00009 0.01028 0.01020 -3.05356 D153 3.13991 0.00001 -0.00004 0.00562 0.00558 -3.13769 D154 1.05673 0.00006 -0.00006 0.00714 0.00709 1.06382 D155 -1.02603 0.00015 -0.00007 0.00827 0.00820 -1.01784 D156 -1.02754 -0.00009 0.00010 -0.01038 -0.01029 -1.03783 D157 -3.12074 -0.00006 0.00010 -0.01017 -0.01008 -3.13082 D158 1.06734 -0.00010 0.00011 -0.01094 -0.01083 1.05651 D159 -3.06983 -0.00028 0.00012 -0.01360 -0.01348 -3.08331 D160 1.12016 -0.00025 0.00012 -0.01339 -0.01327 1.10688 D161 -0.97494 -0.00029 0.00013 -0.01416 -0.01403 -0.98897 D162 1.18859 -0.00019 0.00010 -0.01296 -0.01286 1.17573 D163 -0.90461 -0.00016 0.00010 -0.01275 -0.01265 -0.91726 D164 -2.99971 -0.00020 0.00011 -0.01351 -0.01340 -3.01312 D165 3.13917 -0.00015 0.00003 -0.00460 -0.00457 3.13460 D166 -0.01003 -0.00005 0.00001 -0.00354 -0.00353 -0.01356 D167 0.10275 -0.00023 0.00004 -0.00555 -0.00551 0.09725 D168 -3.04644 -0.00013 0.00003 -0.00450 -0.00447 -3.05091 D169 -3.12878 -0.00033 -0.00004 0.00556 0.00552 -3.12325 D170 -0.05200 -0.00003 -0.00008 0.00978 0.00971 -0.04229 D171 -0.09000 0.00027 -0.00005 0.00647 0.00642 -0.08358 D172 2.98677 0.00057 -0.00009 0.01068 0.01061 2.99738 D173 3.10839 0.00005 -0.00001 0.00068 0.00067 3.10906 D174 -0.04243 -0.00002 0.00000 0.00017 0.00017 -0.04226 D175 -0.02613 -0.00007 0.00001 -0.00028 -0.00027 -0.02640 D176 3.10624 -0.00014 0.00001 -0.00079 -0.00078 3.10547 D177 0.16196 0.00048 -0.00024 0.02881 0.02857 0.19053 D178 2.20878 0.00060 -0.00020 0.02621 0.02601 2.23479 D179 -1.90744 -0.00003 -0.00023 0.02581 0.02558 -1.88186 D180 -2.98711 0.00059 -0.00026 0.02984 0.02958 -2.95752 D181 -0.94028 0.00071 -0.00022 0.02724 0.02702 -0.91326 D182 1.22669 0.00008 -0.00024 0.02684 0.02660 1.25328 D183 3.12357 0.00025 -0.00007 0.00851 0.00844 3.13201 D184 -0.03109 0.00015 -0.00003 0.00422 0.00418 -0.02691 D185 -0.02729 0.00018 -0.00006 0.00799 0.00792 -0.01937 D186 3.10123 0.00008 -0.00003 0.00369 0.00366 3.10489 D187 -3.10132 -0.00016 0.00004 -0.00430 -0.00427 -3.10559 D188 0.04438 -0.00005 0.00003 -0.00319 -0.00316 0.04121 D189 0.02722 -0.00026 0.00007 -0.00859 -0.00852 0.01870 D190 -3.11027 -0.00015 0.00006 -0.00748 -0.00741 -3.11768 D191 0.01619 -0.00012 0.00001 -0.00212 -0.00210 0.01409 D192 -3.06228 -0.00036 0.00005 -0.00644 -0.00638 -3.06866 D193 -3.12127 -0.00001 0.00000 -0.00101 -0.00101 -3.12229 D194 0.08344 -0.00024 0.00005 -0.00534 -0.00529 0.07815 D195 0.67695 -0.00005 -0.00006 0.01047 0.01042 0.68736 D196 2.76182 -0.00039 -0.00001 0.00502 0.00502 2.76684 D197 -1.37378 -0.00001 -0.00004 0.00866 0.00861 -1.36516 D198 -2.52972 0.00029 -0.00010 0.01499 0.01489 -2.51483 D199 -0.44484 -0.00005 -0.00005 0.00954 0.00949 -0.43535 D200 1.70275 0.00034 -0.00008 0.01318 0.01308 1.71583 D201 -0.95833 -0.00017 -0.00002 0.00070 0.00068 -0.95765 D202 -3.05077 -0.00012 -0.00003 0.00218 0.00215 -3.04862 D203 1.14322 -0.00009 -0.00004 0.00284 0.00281 1.14602 D204 1.11577 -0.00004 -0.00002 0.00122 0.00120 1.11697 D205 -0.97668 0.00000 -0.00003 0.00271 0.00268 -0.97400 D206 -3.06587 0.00003 -0.00004 0.00337 0.00333 -3.06254 D207 -3.13565 0.00011 0.00002 -0.00053 -0.00051 -3.13615 D208 1.05509 0.00015 0.00000 0.00096 0.00097 1.05606 D209 -1.03410 0.00018 0.00000 0.00162 0.00162 -1.03248 D210 -1.16281 0.00029 -0.00004 0.00547 0.00543 -1.15738 D211 3.02825 0.00035 -0.00004 0.00544 0.00540 3.03365 D212 0.93006 0.00015 -0.00003 0.00403 0.00399 0.93405 D213 3.03806 -0.00005 -0.00002 0.00232 0.00229 3.04036 D214 0.94593 0.00002 -0.00002 0.00228 0.00227 0.94819 D215 -1.15226 -0.00018 -0.00001 0.00087 0.00086 -1.15140 D216 1.02145 0.00000 -0.00008 0.00726 0.00718 1.02863 D217 -1.07068 0.00006 -0.00008 0.00723 0.00715 -1.06354 D218 3.11431 -0.00014 -0.00007 0.00581 0.00574 3.12005 D219 -0.92194 0.00018 0.00001 -0.00007 -0.00007 -0.92202 D220 -3.01795 0.00020 0.00000 0.00068 0.00068 -3.01728 D221 1.19419 0.00025 -0.00002 0.00261 0.00258 1.19677 D222 1.17766 -0.00011 0.00003 -0.00318 -0.00315 1.17451 D223 -0.91835 -0.00009 0.00003 -0.00243 -0.00239 -0.92075 D224 -2.98939 -0.00004 0.00000 -0.00050 -0.00050 -2.98989 D225 -3.07045 -0.00016 0.00004 -0.00296 -0.00292 -3.07337 D226 1.11673 -0.00013 0.00003 -0.00221 -0.00217 1.11455 D227 -0.95431 -0.00009 0.00001 -0.00028 -0.00027 -0.95459 D228 -1.15329 0.00019 -0.00009 0.01085 0.01075 -1.14253 D229 3.04462 0.00023 -0.00011 0.01229 0.01218 3.05680 D230 0.94240 0.00014 -0.00009 0.01026 0.01017 0.95256 D231 3.07760 0.00009 -0.00006 0.00686 0.00680 3.08440 D232 0.99232 0.00014 -0.00007 0.00830 0.00822 1.00054 D233 -1.10990 0.00004 -0.00006 0.00627 0.00621 -1.10369 D234 1.05806 0.00005 -0.00008 0.00686 0.00679 1.06485 D235 -1.02722 0.00010 -0.00009 0.00830 0.00821 -1.01901 D236 -3.12944 0.00000 -0.00008 0.00627 0.00620 -3.12324 D237 -3.04663 -0.00088 0.00016 -0.02494 -0.02480 -3.07143 D238 0.16561 -0.00066 0.00028 -0.03843 -0.03820 0.12741 D239 -0.02812 -0.00007 0.00003 -0.00231 -0.00227 -0.03039 D240 -3.09907 0.00014 0.00014 -0.01580 -0.01567 -3.11474 D241 3.06961 0.00078 -0.00021 0.03026 0.03002 3.09963 D242 -0.13682 0.00095 -0.00022 0.02958 0.02933 -0.10749 D243 0.03895 0.00010 -0.00009 0.00949 0.00941 0.04836 D244 3.11571 0.00027 -0.00009 0.00881 0.00872 3.12443 D245 -3.12873 0.00012 0.00002 -0.00241 -0.00240 -3.13113 D246 0.00509 0.00002 0.00004 -0.00535 -0.00531 -0.00022 D247 -0.05270 -0.00008 -0.00009 0.01034 0.01022 -0.04248 D248 3.08112 -0.00018 -0.00007 0.00741 0.00732 3.08844 D249 -0.23919 -0.00009 -0.00014 0.01756 0.01741 -0.22178 D250 1.80930 -0.00027 -0.00018 0.02254 0.02236 1.83166 D251 -2.32226 -0.00026 -0.00017 0.02091 0.02073 -2.30153 D252 2.97145 0.00009 -0.00003 0.00422 0.00419 2.97564 D253 -1.26324 -0.00009 -0.00007 0.00920 0.00914 -1.25410 D254 0.88838 -0.00008 -0.00006 0.00757 0.00751 0.89589 D255 -3.13986 0.00004 -0.00002 0.00291 0.00289 -3.13697 D256 0.00748 0.00001 -0.00005 0.00569 0.00563 0.01310 D257 -0.00609 -0.00006 0.00000 -0.00007 -0.00008 -0.00617 D258 3.14124 -0.00009 -0.00003 0.00270 0.00266 -3.13929 D259 3.13519 0.00002 0.00002 -0.00140 -0.00138 3.13381 D260 0.00384 0.00001 -0.00001 0.00181 0.00179 0.00563 D261 -0.00067 -0.00002 -0.00001 0.00137 0.00135 0.00068 D262 -3.13202 -0.00002 -0.00004 0.00458 0.00453 -3.12749 D263 -0.02732 -0.00007 0.00008 -0.00940 -0.00931 -0.03663 D264 -3.10740 -0.00025 0.00009 -0.00861 -0.00853 -3.11592 D265 3.12452 -0.00007 0.00005 -0.00622 -0.00617 3.11835 D266 0.04444 -0.00026 0.00006 -0.00543 -0.00539 0.03906 D267 0.37100 0.00066 -0.00036 0.04648 0.04612 0.41712 D268 2.44686 0.00030 -0.00031 0.04166 0.04134 2.48820 D269 -1.66198 0.00067 -0.00036 0.04631 0.04594 -1.61604 D270 -2.83435 0.00084 -0.00036 0.04583 0.04547 -2.78888 D271 -0.75849 0.00049 -0.00032 0.04101 0.04069 -0.71780 D272 1.41586 0.00086 -0.00036 0.04565 0.04529 1.46115 D273 -0.93382 -0.00009 0.00006 -0.00638 -0.00633 -0.94015 D274 -3.02815 -0.00008 0.00006 -0.00696 -0.00690 -3.03505 D275 1.16167 -0.00004 0.00005 -0.00614 -0.00609 1.15558 D276 1.12407 -0.00009 0.00001 -0.00049 -0.00049 1.12358 D277 -0.97027 -0.00008 0.00001 -0.00107 -0.00105 -0.97132 D278 -3.06363 -0.00004 0.00000 -0.00025 -0.00024 -3.06388 D279 -3.12429 -0.00008 0.00003 -0.00175 -0.00172 -3.12602 D280 1.06456 -0.00006 0.00003 -0.00232 -0.00229 1.06227 D281 -1.02881 -0.00003 0.00003 -0.00151 -0.00148 -1.03029 D282 -1.18036 -0.00002 -0.00002 0.00336 0.00334 -1.17701 D283 3.02398 0.00006 -0.00004 0.00472 0.00468 3.02867 D284 0.93376 0.00002 -0.00004 0.00457 0.00453 0.93829 D285 3.00833 -0.00010 -0.00003 0.00416 0.00413 3.01246 D286 0.92949 -0.00002 -0.00005 0.00552 0.00547 0.93496 D287 -1.16073 -0.00006 -0.00005 0.00537 0.00531 -1.15542 D288 0.97033 0.00018 -0.00003 0.00367 0.00364 0.97397 D289 -1.10851 0.00026 -0.00005 0.00502 0.00498 -1.10354 D290 3.08445 0.00022 -0.00005 0.00487 0.00482 3.08927 D291 -0.92122 0.00027 -0.00006 0.00819 0.00813 -0.91309 D292 -3.00858 0.00028 -0.00007 0.00918 0.00911 -2.99947 D293 1.19428 0.00030 -0.00009 0.00990 0.00981 1.20409 D294 1.16707 0.00010 -0.00005 0.00681 0.00676 1.17384 D295 -0.92029 0.00011 -0.00006 0.00780 0.00774 -0.91255 D296 -3.00061 0.00013 -0.00007 0.00852 0.00845 -2.99217 D297 -3.07973 -0.00004 -0.00002 0.00418 0.00416 -3.07557 D298 1.11610 -0.00003 -0.00004 0.00517 0.00514 1.12123 D299 -0.96423 -0.00001 -0.00005 0.00589 0.00584 -0.95838 D300 -1.04777 0.00007 0.00004 -0.00424 -0.00420 -1.05197 D301 -3.14094 0.00005 0.00004 -0.00440 -0.00436 3.13788 D302 1.04598 0.00010 0.00004 -0.00400 -0.00396 1.04203 D303 -3.09250 -0.00018 0.00006 -0.00709 -0.00703 -3.09953 D304 1.09751 -0.00020 0.00006 -0.00725 -0.00719 1.09032 D305 -0.99875 -0.00015 0.00006 -0.00684 -0.00678 -1.00553 D306 1.15634 -0.00011 0.00002 -0.00344 -0.00342 1.15293 D307 -0.93683 -0.00013 0.00002 -0.00361 -0.00358 -0.94041 D308 -3.03309 -0.00008 0.00002 -0.00320 -0.00317 -3.03626 Item Value Threshold Converged? Maximum Force 0.004795 0.000450 NO RMS Force 0.000619 0.000300 NO Maximum Displacement 0.236099 0.001800 NO RMS Displacement 0.058720 0.001200 NO Predicted change in Energy=-1.139215D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 17:28:10 2017, MaxMem= 2147483648 cpu: 121.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.63D-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 0.035148 -0.031491 -1.130978 2 33 0 -1.814145 -0.141554 0.855135 3 33 0 1.854996 0.134300 0.879802 4 6 0 -3.524681 -0.957176 0.202816 5 6 0 -3.541219 -2.173615 -0.522305 6 6 0 -4.777079 -2.716548 -0.910906 7 1 0 -4.790883 -3.632140 -1.499674 8 6 0 -5.978072 -2.115777 -0.545823 9 1 0 -6.927251 -2.552067 -0.853679 10 6 0 -5.956910 -0.961616 0.237125 11 1 0 -6.896916 -0.512103 0.548821 12 6 0 -4.748914 -0.365746 0.619212 13 6 0 -2.281703 -2.944826 -0.914745 14 1 0 -1.425835 -2.511025 -0.387562 15 6 0 -2.345510 -4.422068 -0.480092 16 1 0 -2.509694 -4.503057 0.601606 17 1 0 -1.398417 -4.917648 -0.726981 18 1 0 -3.157220 -4.956761 -0.990441 19 6 0 -2.006223 -2.836274 -2.426907 20 1 0 -2.831664 -3.281312 -2.999478 21 1 0 -1.076683 -3.363060 -2.683974 22 1 0 -1.906314 -1.787738 -2.736343 23 6 0 -4.788059 0.850105 1.544615 24 1 0 -3.906050 1.467013 1.344096 25 6 0 -6.008946 1.767702 1.360314 26 1 0 -6.112794 2.104011 0.321238 27 1 0 -5.890066 2.653134 1.998425 28 1 0 -6.942156 1.270998 1.657713 29 6 0 -4.702345 0.371002 3.010120 30 1 0 -5.584999 -0.234454 3.258857 31 1 0 -4.665296 1.230182 3.694967 32 1 0 -3.805162 -0.240297 3.168145 33 6 0 -1.854980 1.755774 0.095392 34 6 0 -2.396493 2.131474 -1.174225 35 6 0 -2.375805 3.486412 -1.549326 36 1 0 -2.807059 3.769913 -2.507482 37 6 0 -1.821528 4.461132 -0.729817 38 1 0 -1.822054 5.505443 -1.038685 39 6 0 -1.255255 4.089955 0.490607 40 1 0 -0.813255 4.852288 1.127617 41 6 0 -1.249661 2.758349 0.915545 42 6 0 -3.029980 1.159870 -2.168654 43 1 0 -2.863877 0.139043 -1.816856 44 6 0 -4.552588 1.378353 -2.257270 45 1 0 -5.023086 1.271452 -1.277305 46 1 0 -5.000157 0.639070 -2.934549 47 1 0 -4.770088 2.383341 -2.645758 48 6 0 -2.414381 1.271435 -3.579029 49 1 0 -2.600443 2.258875 -4.021091 50 1 0 -2.868384 0.517989 -4.236800 51 1 0 -1.329598 1.105005 -3.557510 52 6 0 -0.673969 2.449966 2.295334 53 1 0 -0.413879 1.387570 2.326920 54 6 0 0.616351 3.219616 2.618148 55 1 0 1.381117 3.049065 1.852056 56 1 0 1.011505 2.870876 3.580986 57 1 0 0.444954 4.301298 2.699668 58 6 0 -1.754994 2.691737 3.368415 59 1 0 -2.096205 3.736036 3.338763 60 1 0 -1.354176 2.484874 4.370674 61 1 0 -2.619549 2.038982 3.198246 62 6 0 3.541310 0.980454 0.193931 63 6 0 3.503754 2.173695 -0.568696 64 6 0 4.711805 2.732058 -1.019121 65 1 0 4.682074 3.631938 -1.631005 66 6 0 5.937797 2.164330 -0.688732 67 1 0 6.864639 2.604692 -1.053588 68 6 0 5.972325 1.036540 0.132245 69 1 0 6.933401 0.614843 0.416526 70 6 0 4.794634 0.435488 0.590702 71 6 0 2.214294 2.901528 -0.947104 72 1 0 1.382659 2.470375 -0.380327 73 6 0 2.257014 4.395452 -0.570841 74 1 0 2.489297 4.525699 0.493095 75 1 0 1.280111 4.852639 -0.773124 76 1 0 3.015701 4.932249 -1.155417 77 6 0 1.894422 2.738902 -2.446545 78 1 0 2.652481 3.249300 -3.056663 79 1 0 0.911335 3.174393 -2.673297 80 1 0 1.881155 1.681182 -2.738664 81 6 0 4.892868 -0.737914 1.564300 82 1 0 4.089701 -1.448211 1.333061 83 6 0 6.211954 -1.526074 1.495168 84 1 0 6.444280 -1.853974 0.474105 85 1 0 6.132251 -2.414543 2.134664 86 1 0 7.056724 -0.928054 1.863242 87 6 0 4.678896 -0.224797 3.007420 88 1 0 5.503854 0.445287 3.286656 89 1 0 4.659670 -1.065676 3.715219 90 1 0 3.735992 0.327552 3.098621 91 6 0 1.858859 -1.772885 0.137535 92 6 0 2.357901 -2.170124 -1.146688 93 6 0 2.215896 -3.507697 -1.554780 94 1 0 2.606735 -3.800853 -2.526724 95 6 0 1.604035 -4.454161 -0.744003 96 1 0 1.508008 -5.486342 -1.077519 97 6 0 1.103371 -4.068150 0.499661 98 1 0 0.617907 -4.808025 1.130943 99 6 0 1.196719 -2.747079 0.948350 100 6 0 3.110874 -1.244992 -2.096100 101 1 0 3.000574 -0.217529 -1.743974 102 6 0 4.614009 -1.588160 -2.079998 103 1 0 5.007982 -1.575625 -1.061641 104 1 0 5.176855 -0.858284 -2.676315 105 1 0 4.775523 -2.589544 -2.503605 106 6 0 2.580907 -1.292811 -3.541937 107 1 0 2.777285 -2.265010 -4.013281 108 1 0 3.087412 -0.523742 -4.140328 109 1 0 1.499888 -1.103910 -3.575997 110 6 0 0.650010 -2.428771 2.338687 111 1 0 0.461572 -1.352454 2.398225 112 6 0 -0.680446 -3.132165 2.655677 113 1 0 -1.422317 -2.951098 1.869509 114 1 0 -1.080479 -2.745351 3.601846 115 1 0 -0.552975 -4.217416 2.767206 116 6 0 1.720892 -2.761655 3.398052 117 1 0 1.982680 -3.828081 3.354840 118 1 0 1.346668 -2.535312 4.406332 119 1 0 2.630548 -2.173478 3.224340 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0758720 0.0454096 0.0393469 Leave Link 202 at Wed Mar 8 17:28:11 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9644.2526805930 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= -0.3551879111 Hartrees. Nuclear repulsion after empirical dispersion term = 9643.8974926819 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 17:28:12 2017, MaxMem= 2147483648 cpu: 1.1 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136063 LenP2D= 282978. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.90D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.78D-07 NDBF= 7214 NBFD= 7214 NRank= 7147 NBFDU= 7147 S*AI*S= 14.6630215618 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= 1530 1543 1543 1545 1545 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 17:38:00 2017, MaxMem= 2147483648 cpu: 3233.7 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 17:38:01 2017, MaxMem= 2147483648 cpu: 4.6 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.003316 0.002173 -0.003426 Ang= 0.60 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.78826742300 Leave Link 401 at Wed Mar 8 17:38:44 2017, MaxMem= 2147483648 cpu: 238.2 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.65066796731 DIIS: error= 1.05D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65066796731 IErMin= 1 ErrMin= 1.05D-03 ErrMax= 1.05D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.55D-03 BMatP= 5.55D-03 IDIUse=3 WtCom= 9.90D-01 WtEn= 1.05D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.445 Goal= None Shift= 0.000 GapD= 0.445 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.06D-04 MaxDP=7.80D-03 OVMax= 1.32D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.05D-04 CP: 9.99D-01 E= -6346.65957730035 Delta-E= -0.008909333035 Rises=F Damp=F DIIS: error= 1.82D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.65957730035 IErMin= 2 ErrMin= 1.82D-04 ErrMax= 1.82D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-04 BMatP= 5.55D-03 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.82D-03 Coeff-Com: 0.200D-01 0.980D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.199D-01 0.980D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=4.76D-05 MaxDP=7.56D-03 DE=-8.91D-03 OVMax= 9.76D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 4.59D-05 CP: 1.00D+00 8.81D-01 E= -6346.65890735833 Delta-E= 0.000669942021 Rises=F Damp=F DIIS: error= 5.49D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.65957730035 IErMin= 2 ErrMin= 1.82D-04 ErrMax= 5.49D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-04 BMatP= 1.01D-04 IDIUse=3 WtCom= 2.99D-01 WtEn= 7.01D-01 Coeff-Com: -0.725D-03 0.726D+00 0.274D+00 Coeff-En: 0.000D+00 0.802D+00 0.198D+00 Coeff: -0.217D-03 0.779D+00 0.221D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.32D-05 MaxDP=3.18D-03 DE= 6.70D-04 OVMax= 4.86D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.77D-06 CP: 1.00D+00 9.34D-01 5.27D-01 E= -6346.65967847589 Delta-E= -0.000771117560 Rises=F Damp=F DIIS: error= 6.15D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.65967847589 IErMin= 4 ErrMin= 6.15D-05 ErrMax= 6.15D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.35D-05 BMatP= 1.01D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-02 0.420D+00 0.834D-01 0.498D+00 Coeff: -0.161D-02 0.420D+00 0.834D-01 0.498D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=8.70D-06 MaxDP=1.52D-03 DE=-7.71D-04 OVMax= 2.08D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.07D-06 CP: 1.00D+00 9.56D-01 3.56D-01 6.49D-01 E= -6346.65970736818 Delta-E= -0.000028892291 Rises=F Damp=F DIIS: error= 2.59D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.65970736818 IErMin= 5 ErrMin= 2.59D-05 ErrMax= 2.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.87D-06 BMatP= 2.35D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.856D-03 0.197D+00 0.239D-01 0.327D+00 0.454D+00 Coeff: -0.856D-03 0.197D+00 0.239D-01 0.327D+00 0.454D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.94D-04 DE=-2.89D-05 OVMax= 3.57D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.66039350680 Delta-E= -0.000686138619 Rises=F Damp=F DIIS: error= 3.23D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66039350680 IErMin= 1 ErrMin= 3.23D-05 ErrMax= 3.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.04D-06 BMatP= 9.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.09D-06 MaxDP=1.94D-04 DE=-6.86D-04 OVMax= 1.13D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.32D-05 CP: 1.00D+00 E= -6346.66040171518 Delta-E= -0.000008208379 Rises=F Damp=F DIIS: error= 2.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66040171518 IErMin= 2 ErrMin= 2.65D-05 ErrMax= 2.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-06 BMatP= 9.04D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.188D+00 0.812D+00 Coeff: 0.188D+00 0.812D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.35D-06 MaxDP=7.95D-04 DE=-8.21D-06 OVMax= 1.05D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.34D-06 CP: 1.00D+00 9.94D-01 E= -6346.66039687024 Delta-E= 0.000004844940 Rises=F Damp=F DIIS: error= 5.62D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66040171518 IErMin= 2 ErrMin= 2.65D-05 ErrMax= 5.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-06 BMatP= 1.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.591D-02 0.652D+00 0.342D+00 Coeff: 0.591D-02 0.652D+00 0.342D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.87D-06 MaxDP=2.27D-04 DE= 4.84D-06 OVMax= 7.26D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.36D-06 CP: 1.00D+00 1.00D+00 6.19D-01 E= -6346.66040346795 Delta-E= -0.000006597711 Rises=F Damp=F DIIS: error= 9.07D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66040346795 IErMin= 4 ErrMin= 9.07D-06 ErrMax= 9.07D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-07 BMatP= 1.67D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.589D-02 0.405D+00 0.238D+00 0.364D+00 Coeff: -0.589D-02 0.405D+00 0.238D+00 0.364D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=5.90D-07 MaxDP=1.38D-04 DE=-6.60D-06 OVMax= 1.60D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.88D-07 CP: 1.00D+00 1.00D+00 5.78D-01 6.96D-01 E= -6346.66040374122 Delta-E= -0.000000273274 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66040374122 IErMin= 5 ErrMin= 2.65D-06 ErrMax= 2.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.85D-08 BMatP= 2.61D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.451D-02 0.203D+00 0.124D+00 0.259D+00 0.418D+00 Coeff: -0.451D-02 0.203D+00 0.124D+00 0.259D+00 0.418D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.39D-07 MaxDP=5.28D-05 DE=-2.73D-07 OVMax= 7.07D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.43D-07 CP: 1.00D+00 1.01D+00 5.57D-01 6.46D-01 6.03D-01 E= -6346.66040377199 Delta-E= -0.000000030772 Rises=F Damp=F DIIS: error= 9.68D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.66040377199 IErMin= 6 ErrMin= 9.68D-07 ErrMax= 9.68D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-09 BMatP= 2.85D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02 0.783D-01 0.495D-01 0.119D+00 0.292D+00 0.464D+00 Coeff: -0.222D-02 0.783D-01 0.495D-01 0.119D+00 0.292D+00 0.464D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=6.34D-08 MaxDP=1.06D-05 DE=-3.08D-08 OVMax= 2.17D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.45D-08 CP: 1.00D+00 1.01D+00 5.54D-01 6.31D-01 6.49D-01 CP: 7.69D-01 E= -6346.66040377543 Delta-E= -0.000000003436 Rises=F Damp=F DIIS: error= 4.98D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66040377543 IErMin= 7 ErrMin= 4.98D-07 ErrMax= 4.98D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.41D-10 BMatP= 3.91D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.301D-01 0.195D-01 0.514D-01 0.158D+00 0.343D+00 Coeff-Com: 0.399D+00 Coeff: -0.102D-02 0.301D-01 0.195D-01 0.514D-01 0.158D+00 0.343D+00 Coeff: 0.399D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.70D-08 MaxDP=3.16D-06 DE=-3.44D-09 OVMax= 8.48D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.05D-08 CP: 1.00D+00 1.01D+00 5.54D-01 6.35D-01 6.52D-01 CP: 7.44D-01 6.36D-01 E= -6346.66040377574 Delta-E= -0.000000000315 Rises=F Damp=F DIIS: error= 1.41D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.66040377574 IErMin= 8 ErrMin= 1.41D-07 ErrMax= 1.41D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-11 BMatP= 8.41D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.346D-03 0.835D-02 0.564D-02 0.166D-01 0.610D-01 0.161D+00 Coeff-Com: 0.277D+00 0.471D+00 Coeff: -0.346D-03 0.835D-02 0.564D-02 0.166D-01 0.610D-01 0.161D+00 Coeff: 0.277D+00 0.471D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=1.28D-06 DE=-3.15D-10 OVMax= 2.61D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.30D-09 CP: 1.00D+00 1.01D+00 5.55D-01 6.36D-01 6.48D-01 CP: 7.45D-01 6.89D-01 7.05D-01 E= -6346.66040377608 Delta-E= -0.000000000335 Rises=F Damp=F DIIS: error= 6.63D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.66040377608 IErMin= 9 ErrMin= 6.63D-08 ErrMax= 6.63D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-11 BMatP= 9.14D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.137D-03 0.264D-02 0.189D-02 0.619D-02 0.255D-01 0.744D-01 Coeff-Com: 0.148D+00 0.324D+00 0.418D+00 Coeff: -0.137D-03 0.264D-02 0.189D-02 0.619D-02 0.255D-01 0.744D-01 Coeff: 0.148D+00 0.324D+00 0.418D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.53D-09 MaxDP=3.94D-07 DE=-3.35D-10 OVMax= 1.28D-06 SCF Done: E(RB97D) = -6346.66040378 A.U. after 14 cycles NFock= 14 Conv=0.35D-08 -V/T= 2.0026 KE= 6.329961038558D+03 PE=-3.433042432290D+04 EE= 1.200990538788D+04 Leave Link 502 at Wed Mar 8 17:50:13 2017, MaxMem= 2147483648 cpu: 3854.4 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136063 LenP2D= 282978. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 17:50:22 2017, MaxMem= 2147483648 cpu: 49.5 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 17:50:22 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 17:52:05 2017, MaxMem= 2147483648 cpu: 581.0 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 5.74265468D-02-3.47495287D-02-5.14931561D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000426349 -0.000864324 0.001599073 2 33 0.000804205 -0.000414640 -0.000436763 3 33 -0.000177895 0.000402611 -0.000000690 4 6 0.000032978 0.000824122 -0.000202381 5 6 0.000170268 -0.000395225 0.000343852 6 6 -0.000244329 0.000245262 0.000406555 7 1 -0.000150088 -0.000031891 0.000052009 8 6 0.000182758 0.000329113 0.000000400 9 1 0.000041937 -0.000052033 0.000048474 10 6 0.000169021 -0.000879765 -0.000593814 11 1 0.000264913 -0.000506316 -0.000222262 12 6 -0.000068637 -0.000174643 0.000169983 13 6 -0.000193426 0.000072168 -0.000016032 14 1 0.000020166 0.000084894 0.000057744 15 6 -0.000068838 -0.000326246 -0.000102820 16 1 -0.000039984 -0.000291581 -0.000137362 17 1 0.000049428 0.000016323 0.000093122 18 1 0.000212653 0.000024199 -0.000135102 19 6 0.000047106 0.000179626 -0.000144468 20 1 0.000013089 -0.000081259 0.000028143 21 1 -0.000092730 0.000203229 -0.000071806 22 1 -0.000136910 -0.000175956 -0.000037319 23 6 -0.000295444 0.000201372 0.000175292 24 1 -0.000922290 -0.000539929 0.000367791 25 6 -0.000460165 0.000613889 0.000443170 26 1 -0.000143471 -0.000002203 0.000347608 27 1 -0.000204478 0.000049899 -0.000145665 28 1 -0.000126031 0.000297161 0.000168134 29 6 -0.000319141 -0.000419967 0.000403718 30 1 0.000053057 -0.000055244 0.000027460 31 1 -0.000015498 -0.000352270 0.000078493 32 1 -0.000151843 0.000002871 -0.000077864 33 6 0.000294286 0.000194658 0.000048911 34 6 -0.000040555 0.000193099 0.000125881 35 6 -0.000030247 0.000478283 0.000393669 36 1 -0.000135327 0.000233495 0.000133837 37 6 0.000049338 -0.000232011 0.000250802 38 1 0.000076198 0.000001716 -0.000095250 39 6 -0.000263642 -0.000088149 -0.000950042 40 1 -0.000305466 -0.000221718 -0.000435070 41 6 0.000010562 -0.000369730 -0.000237819 42 6 -0.000206692 0.000030191 -0.000362702 43 1 -0.000367850 -0.000078420 0.000130332 44 6 -0.000406026 -0.000032501 0.000146904 45 1 0.000048835 -0.000163495 -0.000737730 46 1 -0.000026565 -0.000017468 0.000036627 47 1 0.000097613 -0.000009281 -0.000005701 48 6 0.000312919 -0.000171577 -0.000375065 49 1 -0.000005609 -0.000286790 -0.000040013 50 1 0.000151406 -0.000000372 -0.000028051 51 1 -0.000194940 0.000091097 -0.000279591 52 6 0.000363509 0.000055701 0.000028741 53 1 0.000099473 0.000209773 0.000348164 54 6 0.000386113 0.000464100 0.000393042 55 1 0.000002715 -0.000052396 -0.000168627 56 1 0.000161786 0.000186590 -0.000025232 57 1 0.000184289 0.000139406 0.000427381 58 6 -0.000166155 -0.000351995 -0.000088805 59 1 0.000060553 0.000227586 0.000076895 60 1 0.000086879 -0.000220914 0.000006804 61 1 0.000260913 0.001027605 -0.000315985 62 6 0.000182376 -0.000925711 -0.000288919 63 6 -0.000320531 0.000404631 -0.000299157 64 6 0.000021130 0.000284877 0.000580036 65 1 0.000240152 -0.000080435 -0.000014689 66 6 0.000004397 -0.000417004 0.000132880 67 1 -0.000091875 0.000157241 0.000052203 68 6 -0.000239930 0.000799129 -0.001257317 69 1 -0.000472722 0.000369729 -0.000769442 70 6 -0.000196920 -0.000169121 -0.000211687 71 6 -0.000046881 0.000275337 -0.000391214 72 1 0.000237473 0.000377303 0.000125189 73 6 -0.000306719 0.000167758 -0.000266745 74 1 -0.000011438 0.000059474 0.000050284 75 1 0.000123405 -0.000056252 0.000043078 76 1 -0.000233955 0.000063575 -0.000001784 77 6 0.000015364 0.000060559 -0.000114053 78 1 0.000182529 0.000070533 -0.000017405 79 1 0.000049480 0.000053098 -0.000088546 80 1 0.000101730 0.000243062 -0.000553109 81 6 0.000011585 -0.000262250 0.000366849 82 1 -0.000241680 -0.000270338 -0.000075531 83 6 0.000629751 -0.000668592 0.001137197 84 1 -0.000072465 0.000116215 0.000158058 85 1 0.000310980 0.000006770 0.000017940 86 1 0.000158783 -0.000186036 0.000256747 87 6 0.000261464 0.000018953 0.000208341 88 1 -0.000135825 0.000099785 -0.000056323 89 1 0.000083604 0.000162027 -0.000092662 90 1 0.000290957 0.000016529 0.000343546 91 6 0.000216901 0.000109226 -0.000858922 92 6 0.000440364 0.000361318 0.000983956 93 6 0.000407944 -0.000351986 0.000969268 94 1 0.000103443 -0.000179663 0.000221280 95 6 -0.000110252 0.000357469 -0.000122108 96 1 0.000094792 0.000019247 0.000026598 97 6 -0.000378685 -0.000527318 -0.000743561 98 1 0.000352815 -0.000080726 -0.000398198 99 6 -0.000053431 -0.000197036 0.000483037 100 6 -0.000065433 0.000274935 -0.000161979 101 1 0.000263033 0.000315648 0.000413367 102 6 -0.000059135 0.000209461 -0.000431221 103 1 -0.000059715 0.000117079 0.000071575 104 1 0.000044399 -0.000081272 -0.000073480 105 1 -0.000016720 0.000070104 0.000012518 106 6 -0.000161284 -0.000089292 -0.000858047 107 1 -0.000214608 -0.000007354 -0.000047303 108 1 0.000016441 -0.000092263 -0.000172192 109 1 0.000226042 -0.000030308 -0.000254104 110 6 0.000560016 0.000104505 0.000354255 111 1 -0.000627501 -0.000741632 0.000058038 112 6 -0.000513231 0.000265321 0.000410994 113 1 0.000186265 -0.000031875 0.000270359 114 1 -0.000017387 -0.000008629 -0.000052789 115 1 -0.000313283 0.000037384 0.000244745 116 6 0.000199082 0.000470261 -0.000297188 117 1 -0.000036109 -0.000092567 0.000175405 118 1 -0.000026198 0.000087649 -0.000091084 119 1 -0.000167823 -0.000278265 0.000004036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001599073 RMS 0.000322799 Leave Link 716 at Wed Mar 8 17:52:05 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.006450717 RMS 0.000738812 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 = .73881D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 7 6 9 8 10 12 11 14 13 16 15 17 18 DE= -2.60D-04 DEPred=-1.14D-03 R= 2.28D-01 Trust test= 2.28D-01 RLast= 2.16D-01 DXMaxT set to 5.00D-02 ITU= 0 0 -1 0 -1 0 -1 1 0 -1 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00124 0.00240 0.00277 0.00278 0.00281 Eigenvalues --- 0.00295 0.00312 0.00319 0.00319 0.00383 Eigenvalues --- 0.00387 0.00391 0.00402 0.00405 0.00407 Eigenvalues --- 0.00409 0.00419 0.00427 0.00453 0.00454 Eigenvalues --- 0.00470 0.00496 0.00516 0.00541 0.00574 Eigenvalues --- 0.00855 0.01050 0.01157 0.01214 0.01323 Eigenvalues --- 0.01357 0.01374 0.01380 0.01385 0.01431 Eigenvalues --- 0.01454 0.01479 0.01672 0.01755 0.01961 Eigenvalues --- 0.02038 0.02074 0.02131 0.02156 0.02173 Eigenvalues --- 0.02275 0.02280 0.02287 0.02302 0.02334 Eigenvalues --- 0.02345 0.02352 0.02356 0.02377 0.02391 Eigenvalues --- 0.02396 0.02400 0.02424 0.02451 0.02453 Eigenvalues --- 0.02477 0.03258 0.03375 0.03681 0.03720 Eigenvalues --- 0.03768 0.03803 0.03848 0.03931 0.04107 Eigenvalues --- 0.04155 0.04881 0.04928 0.04948 0.04966 Eigenvalues --- 0.04976 0.04989 0.05011 0.05103 0.05242 Eigenvalues --- 0.05327 0.05392 0.05396 0.05442 0.05449 Eigenvalues --- 0.05456 0.05470 0.05473 0.05495 0.05502 Eigenvalues --- 0.05509 0.05523 0.05534 0.05537 0.05575 Eigenvalues --- 0.05579 0.05610 0.05620 0.05622 0.05624 Eigenvalues --- 0.05635 0.05641 0.05642 0.05650 0.05656 Eigenvalues --- 0.05659 0.05669 0.05672 0.05697 0.05709 Eigenvalues --- 0.05718 0.05720 0.05730 0.05734 0.05748 Eigenvalues --- 0.05751 0.05758 0.05768 0.06132 0.06484 Eigenvalues --- 0.07674 0.08126 0.09177 0.09892 0.10599 Eigenvalues --- 0.11653 0.13230 0.13774 0.14252 0.14514 Eigenvalues --- 0.15039 0.15453 0.15518 0.15862 0.15993 Eigenvalues --- 0.15997 0.15998 0.15998 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 0.16001 0.16002 Eigenvalues --- 0.16008 0.16017 0.16040 0.16050 0.16210 Eigenvalues --- 0.16294 0.16350 0.16505 0.16774 0.16797 Eigenvalues --- 0.16849 0.17035 0.17475 0.18018 0.18185 Eigenvalues --- 0.18315 0.18360 0.18436 0.18449 0.18505 Eigenvalues --- 0.18910 0.19133 0.20927 0.22044 0.22089 Eigenvalues --- 0.22127 0.22197 0.22914 0.23413 0.23443 Eigenvalues --- 0.23463 0.23571 0.24402 0.24636 0.24728 Eigenvalues --- 0.24846 0.24864 0.24866 0.24911 0.24949 Eigenvalues --- 0.24952 0.24961 0.24975 0.26450 0.28436 Eigenvalues --- 0.28776 0.28799 0.28820 0.28961 0.29010 Eigenvalues --- 0.29050 0.29346 0.29534 0.29546 0.29628 Eigenvalues --- 0.29634 0.29665 0.29707 0.29758 0.29805 Eigenvalues --- 0.29921 0.30020 0.30317 0.30462 0.30629 Eigenvalues --- 0.30671 0.30769 0.33046 0.36058 0.36958 Eigenvalues --- 0.38537 0.39673 0.40094 0.40672 0.41237 Eigenvalues --- 0.41338 0.42711 0.42863 0.43581 0.44230 Eigenvalues --- 0.44524 0.45008 0.46035 0.46651 0.47033 Eigenvalues --- 0.47287 0.47535 0.47580 0.47628 0.47698 Eigenvalues --- 0.47702 0.47739 0.47784 0.47857 0.48019 Eigenvalues --- 0.48207 0.48517 0.48620 0.49168 0.49977 Eigenvalues --- 0.50263 0.50354 0.50469 0.50824 0.51051 Eigenvalues --- 0.51098 0.51117 0.51143 0.51182 0.51224 Eigenvalues --- 0.51247 0.51260 0.51279 0.51284 0.51287 Eigenvalues --- 0.51289 0.51294 0.51301 0.51318 0.51327 Eigenvalues --- 0.51331 0.51332 0.51334 0.51337 0.51352 Eigenvalues --- 0.51356 0.51365 0.51375 0.51384 0.51387 Eigenvalues --- 0.51395 0.51404 0.51413 0.51420 0.51423 Eigenvalues --- 0.51427 0.51430 0.51450 0.51455 0.51466 Eigenvalues --- 0.51469 0.51478 0.51481 0.51503 0.51510 Eigenvalues --- 0.51517 0.51532 0.51582 0.51883 0.53009 Eigenvalues --- 0.54972 0.56624 0.57487 0.57534 0.57597 Eigenvalues --- 0.57613 0.57629 0.57650 0.57723 0.57791 Eigenvalues --- 0.57806 0.57865 0.57956 0.66939 0.90582 Eigenvalues --- 1.23671 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 RFO step: Lambda=-9.22883255D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= 2.60D-04 SmlDif= 1.00D-05 RMS Error= 0.3942424709D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.62251 0.37749 Iteration 1 RMS(Cart)= 0.48016919 RMS(Int)= 0.06093345 Iteration 2 RMS(Cart)= 0.38253029 RMS(Int)= 0.03063129 Iteration 3 RMS(Cart)= 0.17315967 RMS(Int)= 0.00605298 Iteration 4 RMS(Cart)= 0.01192831 RMS(Int)= 0.00113211 Iteration 5 RMS(Cart)= 0.00003916 RMS(Int)= 0.00113151 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00113151 ITry= 1 IFail=0 DXMaxC= 5.06D+00 DCOld= 1.00D+10 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.46502329 RMS(Int)= 0.05253403 Iteration 2 RMS(Cart)= 0.35117187 RMS(Int)= 0.02386154 Iteration 3 RMS(Cart)= 0.11535389 RMS(Int)= 0.00310644 Iteration 4 RMS(Cart)= 0.00630343 RMS(Int)= 0.00091215 Iteration 5 RMS(Cart)= 0.00003311 RMS(Int)= 0.00091207 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00091207 ITry= 2 IFail=0 DXMaxC= 4.61D+00 DCOld= 5.06D+00 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.44679556 RMS(Int)= 0.04441384 Iteration 2 RMS(Cart)= 0.32249084 RMS(Int)= 0.01765227 Iteration 3 RMS(Cart)= 0.06232885 RMS(Int)= 0.00125324 Iteration 4 RMS(Cart)= 0.00232556 RMS(Int)= 0.00071599 Iteration 5 RMS(Cart)= 0.00000642 RMS(Int)= 0.00071599 Iteration 6 RMS(Cart)= 0.00000000 RMS(Int)= 0.00071599 ITry= 3 IFail=0 DXMaxC= 4.14D+00 DCOld= 4.61D+00 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.42094048 RMS(Int)= 0.03650168 Iteration 2 RMS(Cart)= 0.28035933 RMS(Int)= 0.01227693 Iteration 3 RMS(Cart)= 0.02853820 RMS(Int)= 0.00057062 Iteration 4 RMS(Cart)= 0.00045147 RMS(Int)= 0.00054335 Iteration 5 RMS(Cart)= 0.00000029 RMS(Int)= 0.00054335 ITry= 4 IFail=0 DXMaxC= 3.66D+00 DCOld= 4.14D+00 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.38845871 RMS(Int)= 0.02893854 Iteration 2 RMS(Cart)= 0.21402969 RMS(Int)= 0.00732940 Iteration 3 RMS(Cart)= 0.01593588 RMS(Int)= 0.00039642 Iteration 4 RMS(Cart)= 0.00009111 RMS(Int)= 0.00039422 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00039422 ITry= 5 IFail=0 DXMaxC= 3.17D+00 DCOld= 3.66D+00 DXMaxT= 5.00D-02 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.35609444 RMS(Int)= 0.02167242 Iteration 2 RMS(Cart)= 0.14211580 RMS(Int)= 0.00313245 Iteration 3 RMS(Cart)= 0.00707543 RMS(Int)= 0.00026883 Iteration 4 RMS(Cart)= 0.00002390 RMS(Int)= 0.00026869 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026869 ITry= 6 IFail=0 DXMaxC= 2.66D+00 DCOld= 3.17D+00 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 5.13249 0.00015 -0.00457 0.26238 0.12662 5.25911 R2 5.13455 0.00057 -0.00381 0.22563 0.10901 5.24356 R3 3.78733 0.00205 0.00184 0.01013 0.00690 3.79423 R4 3.86297 0.00146 -0.00008 0.07090 0.03537 3.89834 R5 3.79362 0.00137 0.00159 0.01200 0.00759 3.80121 R6 3.86740 0.00008 -0.00011 0.07997 0.03987 3.90728 R7 2.67635 0.00091 0.00071 -0.00806 -0.00332 2.67303 R8 2.68708 0.00367 0.00190 -0.02488 -0.01056 2.67652 R9 2.65447 -0.00063 -0.00052 0.00065 -0.00016 2.65431 R10 2.88773 -0.00004 0.00075 -0.01102 -0.00476 2.88297 R11 2.05724 -0.00005 0.00029 -0.03732 -0.01837 2.03887 R12 2.62977 -0.00140 -0.00122 0.00344 0.00053 2.63030 R13 2.05804 0.00002 0.00044 -0.04005 -0.01959 2.03845 R14 2.63584 -0.00093 -0.00126 0.00863 0.00306 2.63890 R15 2.05523 -0.00030 0.00008 -0.03602 -0.01793 2.03730 R16 2.64582 0.00127 0.00049 -0.02120 -0.01014 2.63568 R17 2.88838 0.00164 0.00217 -0.03809 -0.01688 2.87150 R18 2.06890 0.00010 -0.00037 0.02418 0.01172 2.08061 R19 2.91241 0.00032 0.00104 -0.03953 -0.01873 2.89368 R20 2.91184 0.00017 0.00130 -0.03909 -0.01824 2.89360 R21 2.07318 -0.00018 -0.00018 0.00645 0.00304 2.07623 R22 2.07314 0.00004 -0.00036 0.01221 0.00575 2.07889 R23 2.07459 -0.00007 -0.00039 0.01373 0.00647 2.08106 R24 2.07633 0.00006 -0.00034 0.01377 0.00654 2.08287 R25 2.07666 -0.00008 -0.00038 0.01513 0.00718 2.08385 R26 2.07454 -0.00005 -0.00040 0.01436 0.00678 2.08132 R27 2.06899 -0.00096 -0.00059 0.02366 0.01124 2.08023 R28 2.90706 0.00077 0.00173 -0.04796 -0.02225 2.88481 R29 2.91814 0.00028 0.00121 -0.02928 -0.01343 2.90470 R30 2.07317 -0.00031 -0.00018 0.00529 0.00247 2.07563 R31 2.07466 0.00007 -0.00044 0.01479 0.00695 2.08161 R32 2.07530 -0.00006 -0.00065 0.01955 0.00912 2.08442 R33 2.07657 0.00004 -0.00034 0.01382 0.00656 2.08314 R34 2.07748 -0.00026 -0.00029 0.01287 0.00614 2.08362 R35 2.07319 -0.00016 -0.00020 0.00688 0.00324 2.07643 R36 2.70324 0.00174 0.00008 0.01414 0.00711 2.71035 R37 2.70186 0.00144 0.00111 -0.01240 -0.00502 2.69684 R38 2.65706 0.00001 -0.00019 -0.00986 -0.00523 2.65183 R39 2.88715 0.00117 0.00020 0.01233 0.00636 2.89351 R40 2.05661 -0.00012 0.00028 -0.03823 -0.01884 2.03777 R41 2.62454 -0.00099 -0.00107 0.00288 0.00030 2.62484 R42 2.05797 0.00001 0.00037 -0.03846 -0.01885 2.03911 R43 2.63742 -0.00086 -0.00106 -0.00042 -0.00123 2.63619 R44 2.05477 -0.00032 0.00013 -0.03676 -0.01825 2.03652 R45 2.64141 0.00079 0.00008 -0.01170 -0.00567 2.63575 R46 2.88475 0.00167 0.00194 -0.03324 -0.01468 2.87007 R47 2.06442 -0.00010 -0.00017 0.01311 0.00639 2.07081 R48 2.91160 0.00034 0.00125 -0.04587 -0.02169 2.88992 R49 2.91567 0.00078 0.00134 -0.03344 -0.01538 2.90029 R50 2.06416 -0.00070 -0.00024 -0.00268 -0.00158 2.06258 R51 2.07488 0.00001 -0.00037 0.01359 0.00642 2.08131 R52 2.07718 -0.00007 -0.00033 0.01447 0.00691 2.08409 R53 2.07447 -0.00012 -0.00045 0.01408 0.00659 2.08105 R54 2.07566 0.00002 -0.00046 0.01671 0.00789 2.08355 R55 2.07433 -0.00012 -0.00021 0.01130 0.00544 2.07977 R56 2.06779 0.00004 -0.00039 0.02120 0.01021 2.07799 R57 2.90397 0.00093 0.00202 -0.05971 -0.02784 2.87613 R58 2.91445 -0.00040 0.00111 -0.03517 -0.01648 2.89797 R59 2.07083 0.00012 -0.00021 0.00327 0.00142 2.07225 R60 2.07425 0.00009 -0.00043 0.01430 0.00672 2.08097 R61 2.07531 -0.00011 -0.00068 0.02015 0.00939 2.08470 R62 2.07686 0.00006 -0.00036 0.01473 0.00700 2.08386 R63 2.07695 -0.00004 -0.00030 0.01284 0.00612 2.08308 R64 2.07225 -0.00109 -0.00030 0.00655 0.00298 2.07523 R65 2.67704 0.00237 0.00041 -0.00056 0.00011 2.67715 R66 2.68928 0.00126 0.00174 -0.02984 -0.01320 2.67609 R67 2.65507 -0.00031 -0.00032 -0.00636 -0.00350 2.65157 R68 2.88803 0.00007 0.00047 0.00070 0.00082 2.88885 R69 2.05717 -0.00013 0.00033 -0.03923 -0.01928 2.03789 R70 2.62837 -0.00100 -0.00120 0.00407 0.00085 2.62922 R71 2.05804 0.00003 0.00048 -0.04175 -0.02040 2.03764 R72 2.63690 -0.00095 -0.00098 0.00219 0.00015 2.63705 R73 2.05478 -0.00055 0.00002 -0.03553 -0.01774 2.03703 R74 2.64454 0.00147 0.00055 -0.02057 -0.00973 2.63481 R75 2.88727 0.00274 0.00282 -0.04909 -0.02172 2.86555 R76 2.06901 -0.00022 -0.00050 0.02793 0.01347 2.08248 R77 2.91239 0.00044 0.00138 -0.04617 -0.02171 2.89068 R78 2.91354 0.00043 0.00143 -0.04885 -0.02300 2.89055 R79 2.07257 0.00007 -0.00025 0.00665 0.00307 2.07565 R80 2.07378 -0.00011 -0.00036 0.01149 0.00538 2.07916 R81 2.07482 -0.00005 -0.00044 0.01472 0.00692 2.08174 R82 2.07647 0.00012 -0.00045 0.01637 0.00773 2.08420 R83 2.07658 -0.00004 -0.00033 0.01447 0.00690 2.08348 R84 2.07378 -0.00018 -0.00033 0.01252 0.00593 2.07971 R85 2.07274 0.00031 -0.00049 0.02945 0.01424 2.08698 R86 2.90672 0.00100 0.00224 -0.06868 -0.03210 2.87462 R87 2.92247 0.00030 0.00145 -0.04041 -0.01875 2.90371 R88 2.07359 -0.00021 -0.00046 0.01157 0.00533 2.07892 R89 2.07413 0.00011 -0.00036 0.01261 0.00594 2.08007 R90 2.07590 -0.00010 -0.00068 0.02109 0.00987 2.08577 R91 2.07659 0.00006 -0.00041 0.01603 0.00760 2.08419 R92 2.07735 -0.00012 -0.00031 0.01311 0.00625 2.08360 R93 2.07223 -0.00028 -0.00021 0.00821 0.00389 2.07612 R94 2.70968 0.00001 0.00118 -0.01562 -0.00617 2.70350 R95 2.70231 0.00112 0.00162 -0.03986 -0.01800 2.68432 R96 2.65626 0.00052 0.00026 -0.01837 -0.00879 2.64748 R97 2.88096 0.00164 0.00193 -0.04302 -0.01958 2.86139 R98 2.05570 -0.00007 0.00010 -0.03504 -0.01742 2.03828 R99 2.62361 -0.00048 -0.00118 0.00937 0.00321 2.62682 R100 2.05785 0.00002 0.00041 -0.03963 -0.01940 2.03845 R101 2.63640 -0.00033 -0.00105 0.00054 -0.00124 2.63516 R102 2.05416 -0.00029 0.00032 -0.04258 -0.02097 2.03320 R103 2.64242 0.00038 -0.00034 -0.00054 -0.00078 2.64164 R104 2.88655 0.00121 0.00113 -0.00951 -0.00362 2.88293 R105 2.06304 0.00011 -0.00024 0.01718 0.00835 2.07139 R106 2.91376 0.00004 0.00089 -0.04076 -0.01949 2.89427 R107 2.91140 0.00125 0.00194 -0.04607 -0.02109 2.89031 R108 2.06354 0.00010 -0.00043 0.00231 0.00072 2.06426 R109 2.07449 0.00001 -0.00028 0.01075 0.00509 2.07958 R110 2.07724 -0.00007 -0.00047 0.01766 0.00837 2.08561 R111 2.07518 -0.00013 -0.00058 0.01704 0.00793 2.08311 R112 2.07533 0.00008 -0.00044 0.01617 0.00764 2.08298 R113 2.07478 -0.00021 -0.00032 0.01323 0.00629 2.08108 R114 2.06794 -0.00011 -0.00008 0.01614 0.00799 2.07593 R115 2.90635 0.00051 0.00273 -0.06837 -0.03145 2.87489 R116 2.91524 -0.00007 0.00123 -0.02881 -0.01318 2.90206 R117 2.07114 -0.00028 -0.00035 0.00889 0.00409 2.07523 R118 2.07430 -0.00003 -0.00038 0.01380 0.00652 2.08082 R119 2.07565 -0.00013 -0.00048 0.01474 0.00689 2.08254 R120 2.07669 0.00007 -0.00037 0.01456 0.00691 2.08360 R121 2.07690 -0.00004 -0.00031 0.01290 0.00614 2.08303 R122 2.07319 -0.00029 -0.00010 0.00454 0.00217 2.07537 A1 1.48805 0.00053 0.00370 -0.11204 -0.05232 1.43573 A2 1.93865 0.00102 -0.00062 0.01758 0.00769 1.94634 A3 1.27051 -0.00082 0.00129 -0.06644 -0.03185 1.23866 A4 1.81286 0.00231 0.00241 -0.04431 -0.01952 1.79334 A5 1.91293 0.00220 -0.00011 0.05811 0.02903 1.94196 A6 1.24083 0.00128 0.00009 0.00398 0.00244 1.24327 A7 1.84138 -0.00046 0.00004 -0.03578 -0.01779 1.82359 A8 2.12487 -0.00482 0.00000 -0.02960 -0.01484 2.11002 A9 2.06036 0.00645 0.00043 0.03273 0.01676 2.07712 A10 2.09108 -0.00163 -0.00046 0.00046 -0.00027 2.09081 A11 2.07590 0.00135 -0.00004 -0.00336 -0.00184 2.07406 A12 2.15956 -0.00080 0.00115 -0.01871 -0.00839 2.15117 A13 2.04772 -0.00055 -0.00111 0.02208 0.00973 2.05745 A14 2.07813 0.00006 0.00009 -0.01041 -0.00518 2.07295 A15 2.11748 0.00018 0.00056 0.00205 0.00162 2.11910 A16 2.08751 -0.00024 -0.00064 0.00800 0.00328 2.09079 A17 2.10025 -0.00008 -0.00002 0.00688 0.00325 2.10350 A18 2.08448 0.00005 -0.00005 -0.00667 -0.00349 2.08099 A19 2.09831 0.00003 0.00010 -0.00129 -0.00071 2.09759 A20 2.08261 -0.00114 -0.00192 0.02236 0.00926 2.09187 A21 2.11581 0.00118 0.00096 -0.00736 -0.00274 2.11307 A22 2.08473 -0.00004 0.00097 -0.01514 -0.00661 2.07812 A23 2.07818 -0.00115 -0.00109 0.01698 0.00734 2.08552 A24 2.12964 0.00357 0.00097 -0.00752 -0.00281 2.12683 A25 2.07336 -0.00247 0.00010 -0.01120 -0.00551 2.06785 A26 1.89727 -0.00022 -0.00024 0.02728 0.01347 1.91073 A27 1.95756 0.00060 -0.00069 0.02781 0.01323 1.97079 A28 1.94317 -0.00029 -0.00008 -0.00630 -0.00320 1.93997 A29 1.85080 0.00016 0.00036 -0.04034 -0.01987 1.83093 A30 1.88061 0.00012 -0.00010 0.00666 0.00309 1.88370 A31 1.93018 -0.00037 0.00076 -0.01642 -0.00748 1.92270 A32 1.93374 0.00027 -0.00020 0.03856 0.01878 1.95252 A33 1.91111 0.00002 -0.00018 0.01517 0.00733 1.91844 A34 1.94588 -0.00002 -0.00117 0.07620 0.03656 1.98244 A35 1.89414 -0.00009 0.00066 -0.04482 -0.02174 1.87240 A36 1.88783 -0.00011 0.00020 -0.03948 -0.02006 1.86777 A37 1.88985 -0.00009 0.00076 -0.05127 -0.02501 1.86484 A38 1.92683 -0.00008 -0.00012 0.02595 0.01275 1.93957 A39 1.92519 0.00009 -0.00066 0.04226 0.02021 1.94540 A40 1.93925 0.00007 -0.00051 0.05038 0.02446 1.96371 A41 1.89589 0.00004 0.00033 -0.03198 -0.01579 1.88010 A42 1.88425 -0.00005 0.00092 -0.05905 -0.02866 1.85559 A43 1.89119 -0.00006 0.00009 -0.03241 -0.01645 1.87473 A44 1.89304 0.00001 -0.00079 0.02816 0.01330 1.90634 A45 2.00675 0.00179 0.00148 0.00626 0.00464 2.01139 A46 1.90325 -0.00115 -0.00086 0.01448 0.00637 1.90962 A47 1.85596 -0.00052 -0.00012 -0.03852 -0.01941 1.83654 A48 1.87959 0.00083 0.00049 -0.00393 -0.00163 1.87796 A49 1.92071 -0.00094 -0.00022 -0.00769 -0.00412 1.91659 A50 1.95136 0.00025 -0.00113 0.08063 0.03853 1.98989 A51 1.90233 0.00020 0.00026 -0.00610 -0.00267 1.89966 A52 1.95215 0.00009 -0.00003 0.05908 0.02890 1.98105 A53 1.88969 -0.00023 0.00060 -0.04764 -0.02316 1.86653 A54 1.89094 -0.00010 -0.00038 -0.02171 -0.01237 1.87857 A55 1.87485 -0.00023 0.00077 -0.07380 -0.03597 1.83888 A56 1.91897 -0.00002 -0.00015 0.01703 0.00832 1.92729 A57 1.92901 0.00024 -0.00046 0.04234 0.02054 1.94955 A58 1.93368 -0.00009 -0.00006 0.03071 0.01513 1.94881 A59 1.89301 -0.00012 0.00052 -0.04107 -0.02006 1.87295 A60 1.89364 0.00000 0.00038 -0.03348 -0.01639 1.87725 A61 1.89461 0.00000 -0.00020 -0.01884 -0.00987 1.88473 A62 2.19099 0.00047 -0.00099 0.02971 0.01353 2.20452 A63 2.01439 0.00017 0.00056 -0.00474 -0.00213 2.01226 A64 2.07741 -0.00066 0.00027 -0.02219 -0.01113 2.06628 A65 2.07635 -0.00014 -0.00048 0.01012 0.00438 2.08073 A66 2.17441 0.00131 -0.00011 0.00360 0.00175 2.17616 A67 2.03229 -0.00118 0.00057 -0.01323 -0.00600 2.02630 A68 2.07153 -0.00002 0.00058 -0.01874 -0.00869 2.06284 A69 2.12323 0.00054 0.00028 0.00187 0.00101 2.12424 A70 2.08842 -0.00051 -0.00086 0.01687 0.00768 2.09610 A71 2.10071 -0.00012 -0.00007 0.00375 0.00184 2.10254 A72 2.08432 0.00014 0.00022 -0.00314 -0.00142 2.08290 A73 2.09813 -0.00002 -0.00015 -0.00069 -0.00047 2.09767 A74 2.08376 -0.00076 -0.00184 0.02889 0.01249 2.09625 A75 2.11861 0.00054 0.00060 -0.00835 -0.00353 2.11508 A76 2.08080 0.00021 0.00124 -0.02076 -0.00926 2.07154 A77 2.08511 -0.00044 -0.00113 0.02721 0.01201 2.09712 A78 2.13707 0.00047 -0.00033 0.01287 0.00545 2.14252 A79 2.05866 0.00001 0.00174 -0.04867 -0.02314 2.03553 A80 1.89822 -0.00033 -0.00135 0.04345 0.02040 1.91862 A81 1.93586 0.00052 0.00034 -0.00751 -0.00367 1.93219 A82 1.96444 0.00037 0.00095 -0.02126 -0.00986 1.95458 A83 1.87684 0.00016 -0.00038 0.00887 0.00408 1.88091 A84 1.87682 0.00016 -0.00105 0.01588 0.00695 1.88377 A85 1.90865 -0.00089 0.00135 -0.03658 -0.01707 1.89158 A86 1.93927 0.00043 -0.00013 0.04306 0.02118 1.96044 A87 1.92072 -0.00002 -0.00033 0.02913 0.01414 1.93487 A88 1.92359 -0.00016 -0.00076 0.03790 0.01799 1.94158 A89 1.88801 -0.00019 0.00044 -0.04560 -0.02246 1.86555 A90 1.89793 -0.00008 0.00000 -0.02240 -0.01150 1.88642 A91 1.89329 0.00003 0.00083 -0.04629 -0.02239 1.87091 A92 1.94499 0.00004 0.00048 0.04032 0.02033 1.96532 A93 1.91017 0.00002 -0.00041 0.01747 0.00824 1.91841 A94 1.94487 0.00036 -0.00137 0.07414 0.03528 1.98015 A95 1.88158 -0.00011 0.00070 -0.06042 -0.02948 1.85211 A96 1.88786 -0.00017 0.00012 -0.03539 -0.01814 1.86971 A97 1.89253 -0.00015 0.00056 -0.04321 -0.02123 1.87130 A98 1.88795 -0.00026 -0.00126 0.03151 0.01456 1.90251 A99 1.98816 0.00084 0.00150 0.01110 0.00702 1.99517 A100 1.91016 0.00002 -0.00046 0.00427 0.00161 1.91177 A101 1.85524 -0.00027 0.00012 -0.04042 -0.02010 1.83514 A102 1.87416 0.00035 0.00096 -0.02519 -0.01167 1.86249 A103 1.94322 -0.00069 -0.00088 0.01577 0.00694 1.95016 A104 1.94033 -0.00020 -0.00091 0.06390 0.03052 1.97085 A105 1.90437 0.00025 0.00007 0.00093 0.00061 1.90498 A106 1.95827 0.00032 0.00010 0.06561 0.03239 1.99067 A107 1.88867 -0.00006 0.00088 -0.05766 -0.02788 1.86079 A108 1.89031 0.00001 -0.00032 -0.02499 -0.01375 1.87657 A109 1.87969 -0.00034 0.00025 -0.05604 -0.02770 1.85199 A110 1.92602 0.00000 -0.00034 0.02990 0.01450 1.94052 A111 1.92769 -0.00005 -0.00038 0.03696 0.01794 1.94563 A112 1.92979 -0.00005 -0.00026 0.03412 0.01665 1.94644 A113 1.89301 0.00003 0.00043 -0.03762 -0.01849 1.87452 A114 1.89300 0.00004 0.00048 -0.03778 -0.01851 1.87449 A115 1.89336 0.00004 0.00010 -0.02920 -0.01468 1.87868 A116 2.11377 0.00309 0.00005 0.01749 0.00885 2.12263 A117 2.07502 -0.00251 -0.00011 0.00096 0.00041 2.07543 A118 2.08978 -0.00062 0.00003 -0.01720 -0.00869 2.08109 A119 2.07662 -0.00018 -0.00036 0.01031 0.00468 2.08130 A120 2.16133 0.00249 0.00102 -0.01615 -0.00700 2.15433 A121 2.04521 -0.00231 -0.00066 0.00591 0.00234 2.04755 A122 2.07742 -0.00016 0.00013 -0.01230 -0.00599 2.07143 A123 2.11709 0.00065 0.00057 -0.00011 0.00046 2.11755 A124 2.08864 -0.00049 -0.00071 0.01235 0.00550 2.09414 A125 2.10079 -0.00018 -0.00008 0.00659 0.00313 2.10392 A126 2.08457 0.00023 0.00003 -0.01000 -0.00510 2.07948 A127 2.09769 -0.00004 0.00007 0.00257 0.00127 2.09896 A128 2.08190 -0.00109 -0.00193 0.02070 0.00843 2.09033 A129 2.11654 0.00051 0.00077 -0.00427 -0.00141 2.11513 A130 2.08473 0.00058 0.00117 -0.01647 -0.00705 2.07768 A131 2.07755 -0.00058 -0.00126 0.02734 0.01230 2.08985 A132 2.12749 -0.00104 -0.00053 0.00939 0.00416 2.13165 A133 2.07659 0.00162 0.00171 -0.03480 -0.01570 2.06089 A134 1.90198 -0.00024 -0.00056 0.03186 0.01542 1.91739 A135 1.95822 0.00084 -0.00073 0.02653 0.01259 1.97081 A136 1.94509 -0.00041 -0.00036 0.01406 0.00662 1.95172 A137 1.85083 -0.00025 0.00143 -0.07049 -0.03385 1.81698 A138 1.88002 0.00077 -0.00045 0.00851 0.00346 1.88348 A139 1.92350 -0.00068 0.00075 -0.01445 -0.00660 1.91689 A140 1.93673 0.00003 0.00032 0.03249 0.01627 1.95300 A141 1.91151 -0.00020 -0.00005 0.01194 0.00587 1.91738 A142 1.94238 0.00033 -0.00151 0.07966 0.03798 1.98036 A143 1.89428 0.00003 0.00031 -0.03687 -0.01811 1.87617 A144 1.88818 -0.00010 -0.00001 -0.03515 -0.01810 1.87008 A145 1.88947 -0.00009 0.00099 -0.05746 -0.02783 1.86163 A146 1.92610 -0.00032 -0.00057 0.03540 0.01698 1.94308 A147 1.92249 0.00007 -0.00029 0.03002 0.01449 1.93697 A148 1.94234 0.00067 -0.00092 0.06314 0.03039 1.97273 A149 1.89498 0.00003 0.00043 -0.03420 -0.01677 1.87821 A150 1.88414 -0.00033 0.00121 -0.06673 -0.03231 1.85183 A151 1.89255 -0.00015 0.00020 -0.03279 -0.01652 1.87604 A152 1.89222 -0.00063 -0.00085 0.01316 0.00560 1.89782 A153 2.00426 0.00169 0.00291 -0.00946 -0.00207 2.00219 A154 1.90807 0.00002 -0.00131 0.03011 0.01364 1.92171 A155 1.86153 -0.00024 0.00062 -0.05996 -0.02934 1.83219 A156 1.88628 0.00057 0.00044 -0.00581 -0.00243 1.88386 A157 1.90774 -0.00145 -0.00184 0.02953 0.01287 1.92061 A158 1.95682 -0.00008 0.00002 0.06264 0.03080 1.98762 A159 1.90320 0.00035 0.00030 -0.00266 -0.00095 1.90225 A160 1.94494 0.00023 -0.00099 0.07112 0.03409 1.97903 A161 1.89193 -0.00014 0.00006 -0.03270 -0.01629 1.87565 A162 1.88772 -0.00005 -0.00023 -0.03219 -0.01724 1.87047 A163 1.87684 -0.00033 0.00092 -0.07470 -0.03629 1.84055 A164 1.91301 -0.00003 -0.00018 0.01188 0.00573 1.91874 A165 1.92778 -0.00006 -0.00052 0.04207 0.02030 1.94809 A166 1.94304 0.00045 -0.00004 0.04624 0.02284 1.96587 A167 1.89227 -0.00002 0.00079 -0.04936 -0.02388 1.86839 A168 1.89361 -0.00018 0.00029 -0.03335 -0.01644 1.87717 A169 1.89306 -0.00018 -0.00031 -0.02161 -0.01150 1.88155 A170 2.19403 0.00005 -0.00129 0.02051 0.00565 2.19967 A171 2.01345 -0.00049 0.00081 0.00001 -0.00248 2.01098 A172 2.07172 0.00049 -0.00028 0.00390 0.00003 2.07175 A173 2.08114 -0.00057 -0.00041 -0.00391 -0.00210 2.07904 A174 2.16703 -0.00032 -0.00109 0.03016 0.01285 2.17988 A175 2.03369 0.00088 0.00124 -0.01923 -0.00950 2.02419 A176 2.07093 0.00016 0.00100 -0.03047 -0.01437 2.05656 A177 2.12197 0.00026 0.00041 0.00485 0.00292 2.12489 A178 2.09024 -0.00042 -0.00140 0.02521 0.01106 2.10130 A179 2.10154 -0.00019 -0.00003 0.00315 0.00176 2.10330 A180 2.08302 0.00035 0.00022 -0.00772 -0.00411 2.07891 A181 2.09859 -0.00017 -0.00019 0.00440 0.00223 2.10082 A182 2.08248 -0.00049 -0.00138 0.02376 0.01062 2.09310 A183 2.12174 0.00009 0.00078 -0.01349 -0.00630 2.11544 A184 2.07889 0.00040 0.00061 -0.01063 -0.00458 2.07431 A185 2.08587 -0.00061 -0.00059 0.01170 0.00569 2.09156 A186 2.14106 -0.00092 0.00096 -0.03004 -0.01436 2.12670 A187 2.05449 0.00153 -0.00036 0.01609 0.00739 2.06187 A188 1.89689 -0.00032 -0.00105 0.02215 0.00986 1.90675 A189 1.91764 0.00034 -0.00123 0.04489 0.02120 1.93883 A190 1.97762 0.00045 0.00199 -0.02659 -0.01136 1.96626 A191 1.88030 -0.00015 -0.00047 -0.00655 -0.00391 1.87640 A192 1.87250 0.00022 0.00057 -0.03650 -0.01769 1.85481 A193 1.91584 -0.00057 0.00009 0.00156 0.00090 1.91674 A194 1.93789 -0.00009 -0.00090 0.05481 0.02626 1.96415 A195 1.92429 0.00002 -0.00037 0.03606 0.01747 1.94177 A196 1.91981 0.00006 -0.00045 0.03134 0.01505 1.93486 A197 1.89017 0.00003 0.00049 -0.04350 -0.02150 1.86866 A198 1.89318 0.00004 0.00063 -0.04141 -0.02029 1.87289 A199 1.89760 -0.00006 0.00067 -0.04156 -0.02020 1.87740 A200 1.94848 0.00009 0.00018 0.05266 0.02621 1.97470 A201 1.90811 0.00017 -0.00018 0.01283 0.00621 1.91433 A202 1.94171 0.00032 -0.00048 0.05087 0.02461 1.96631 A203 1.87929 -0.00015 0.00041 -0.05971 -0.02942 1.84987 A204 1.89134 -0.00025 -0.00018 -0.02726 -0.01435 1.87699 A205 1.89306 -0.00021 0.00029 -0.03565 -0.01760 1.87546 A206 1.89243 -0.00035 -0.00084 0.02333 0.01087 1.90329 A207 1.98440 0.00146 0.00105 0.00686 0.00430 1.98871 A208 1.90882 -0.00064 -0.00092 0.01401 0.00592 1.91474 A209 1.86466 -0.00065 0.00138 -0.05326 -0.02518 1.83948 A210 1.86963 0.00046 0.00076 -0.02856 -0.01346 1.85617 A211 1.93937 -0.00033 -0.00136 0.03352 0.01531 1.95467 A212 1.94138 0.00018 0.00040 0.03824 0.01919 1.96057 A213 1.90896 -0.00014 -0.00015 0.01069 0.00519 1.91416 A214 1.95241 0.00041 -0.00045 0.06586 0.03216 1.98457 A215 1.88957 -0.00006 0.00017 -0.03475 -0.01721 1.87236 A216 1.89085 -0.00022 -0.00047 -0.02418 -0.01313 1.87772 A217 1.87858 -0.00020 0.00052 -0.06249 -0.03071 1.84787 A218 1.92598 0.00009 -0.00036 0.03004 0.01456 1.94054 A219 1.92750 -0.00003 -0.00043 0.03632 0.01763 1.94513 A220 1.92960 -0.00019 0.00045 0.01451 0.00764 1.93724 A221 1.89340 -0.00002 0.00036 -0.03516 -0.01735 1.87606 A222 1.89285 0.00009 -0.00012 -0.02061 -0.01049 1.88236 A223 1.89355 0.00006 0.00012 -0.02796 -0.01392 1.87962 D1 -2.77188 -0.00116 -0.00733 -0.08317 -0.04898 -2.82086 D2 1.79036 -0.00317 -0.01058 -0.00709 -0.01406 1.77630 D3 -2.74681 -0.00058 0.00571 -0.26023 -0.12436 -2.87117 D4 1.78668 0.00016 0.00560 -0.20562 -0.09726 1.68942 D5 0.85475 -0.00265 -0.01435 -0.44668 -0.23763 0.61713 D6 -2.41296 -0.00270 -0.01464 -0.41379 -0.22150 -2.63446 D7 2.19207 -0.00260 -0.01224 -0.53080 -0.27768 1.91439 D8 -1.07564 -0.00265 -0.01253 -0.49791 -0.26156 -1.33719 D9 1.27042 0.00139 -0.00070 0.28838 0.14384 1.41426 D10 -1.84032 0.00243 0.00408 0.18175 0.09505 -1.74527 D11 -0.61695 0.00101 0.00033 0.26943 0.13496 -0.48199 D12 2.55550 0.00205 0.00511 0.16281 0.08617 2.64166 D13 0.84039 0.00010 -0.00121 0.06506 0.03148 0.87188 D14 -2.40457 -0.00038 -0.00155 0.07808 0.03766 -2.36691 D15 2.15009 0.00176 -0.00111 0.06997 0.03370 2.18379 D16 -1.09488 0.00128 -0.00146 0.08299 0.03987 -1.05500 D17 1.22899 0.00224 -0.00763 0.22237 0.10356 1.33255 D18 -1.81501 0.00162 0.00069 -0.07607 -0.03736 -1.85237 D19 -0.61833 -0.00049 -0.00751 0.14926 0.06714 -0.55119 D20 2.62086 -0.00111 0.00081 -0.14917 -0.07378 2.54707 D21 3.10317 0.00081 0.00178 -0.00834 -0.00254 3.10064 D22 -0.03833 0.00020 0.00333 -0.08157 -0.03741 -0.07574 D23 0.08987 0.00030 0.00201 -0.04403 -0.01997 0.06989 D24 -3.05164 -0.00032 0.00356 -0.11725 -0.05484 -3.10648 D25 -3.08047 -0.00020 -0.00186 0.02246 0.00934 -3.07114 D26 -0.00769 -0.00113 -0.00223 -0.00772 -0.00619 -0.01388 D27 -0.06247 -0.00050 -0.00211 0.05239 0.02417 -0.03830 D28 3.01032 -0.00143 -0.00248 0.02221 0.00864 3.01895 D29 3.10287 -0.00019 -0.00241 0.06496 0.03000 3.13287 D30 -0.05121 0.00004 -0.00128 0.03091 0.01418 -0.03703 D31 -0.03880 0.00039 -0.00386 0.13350 0.06299 0.02419 D32 3.09030 0.00061 -0.00272 0.09945 0.04717 3.13747 D33 0.18613 0.00049 -0.00761 0.29829 0.14149 0.32762 D34 2.22698 0.00090 -0.00772 0.28218 0.13342 2.36039 D35 -1.88284 0.00064 -0.00730 0.27672 0.13108 -1.75176 D36 -2.95538 -0.00012 -0.00608 0.22616 0.10693 -2.84845 D37 -0.91453 0.00029 -0.00620 0.21005 0.09886 -0.81567 D38 1.25884 0.00004 -0.00577 0.20458 0.09652 1.35536 D39 -3.13866 -0.00006 -0.00111 0.04089 0.01933 -3.11932 D40 -0.01562 -0.00025 0.00060 -0.02605 -0.01241 -0.02804 D41 -0.00963 0.00017 0.00003 0.00653 0.00330 -0.00633 D42 3.11341 -0.00002 0.00174 -0.06041 -0.02845 3.08496 D43 -3.10670 0.00041 0.00008 0.01768 0.00881 -3.09788 D44 0.04430 -0.00002 -0.00070 0.03513 0.01680 0.06110 D45 0.01636 0.00021 0.00178 -0.04909 -0.02278 -0.00642 D46 -3.11584 -0.00022 0.00100 -0.03164 -0.01479 -3.13063 D47 -0.00509 0.00044 0.00148 -0.04852 -0.02284 -0.02793 D48 -3.08012 0.00111 0.00180 -0.01942 -0.00792 -3.08803 D49 -3.13727 0.00002 0.00072 -0.03126 -0.01500 3.13091 D50 0.07089 0.00069 0.00103 -0.00216 -0.00008 0.07081 D51 0.56144 0.00043 -0.00710 0.24728 0.11654 0.67798 D52 2.63599 0.00092 -0.00688 0.22235 0.10427 2.74026 D53 -1.48088 0.00008 -0.00677 0.22829 0.10735 -1.37353 D54 -2.64878 -0.00045 -0.00751 0.21825 0.10165 -2.54713 D55 -0.57422 0.00004 -0.00729 0.19332 0.08938 -0.48484 D56 1.59209 -0.00080 -0.00718 0.19926 0.09246 1.68455 D57 -0.99254 0.00000 -0.00166 0.07081 0.03365 -0.95890 D58 -3.08121 -0.00007 -0.00224 0.09257 0.04411 -3.03710 D59 1.11101 0.00004 -0.00233 0.09829 0.04694 1.15795 D60 1.07598 0.00016 -0.00210 0.09410 0.04473 1.12071 D61 -1.01269 0.00009 -0.00268 0.11586 0.05519 -0.95749 D62 -3.10366 0.00020 -0.00277 0.12158 0.05803 -3.04563 D63 3.11009 0.00021 -0.00162 0.07088 0.03375 -3.13935 D64 1.02142 0.00014 -0.00220 0.09264 0.04421 1.06564 D65 -1.06954 0.00025 -0.00229 0.09837 0.04704 -1.02250 D66 -1.08483 -0.00028 0.00222 -0.07709 -0.03630 -1.12113 D67 3.10287 -0.00033 0.00230 -0.08115 -0.03821 3.06466 D68 1.00522 -0.00035 0.00295 -0.10133 -0.04778 0.95744 D69 3.11943 0.00008 0.00261 -0.11091 -0.05285 3.06658 D70 1.02394 0.00003 0.00270 -0.11498 -0.05476 0.96918 D71 -1.07371 0.00000 0.00335 -0.13516 -0.06433 -1.13804 D72 1.10387 0.00001 0.00183 -0.05776 -0.02701 1.07686 D73 -0.99162 -0.00004 0.00192 -0.06182 -0.02892 -1.02054 D74 -3.08927 -0.00006 0.00257 -0.08200 -0.03849 -3.12776 D75 -0.95806 -0.00049 -0.00144 0.05176 0.02415 -0.93391 D76 -3.04652 -0.00049 -0.00165 0.06476 0.03070 -3.01582 D77 1.16616 -0.00038 -0.00276 0.12400 0.05957 1.22574 D78 1.13707 0.00025 -0.00162 0.06377 0.02993 1.16700 D79 -0.95138 0.00025 -0.00184 0.07677 0.03647 -0.91491 D80 -3.02189 0.00035 -0.00294 0.13601 0.06535 -2.95654 D81 -3.11514 0.00046 -0.00122 0.03394 0.01549 -3.09965 D82 1.07959 0.00046 -0.00144 0.04694 0.02204 1.10163 D83 -0.99091 0.00056 -0.00254 0.10619 0.05091 -0.94000 D84 -1.11386 -0.00024 -0.00244 0.06529 0.03022 -1.08364 D85 3.08002 -0.00022 -0.00270 0.07863 0.03668 3.11669 D86 0.97920 -0.00031 -0.00210 0.05420 0.02494 1.00414 D87 3.11848 -0.00009 -0.00130 0.02623 0.01181 3.13030 D88 1.02917 -0.00007 -0.00156 0.03957 0.01828 1.04745 D89 -1.07165 -0.00016 -0.00097 0.01513 0.00654 -1.06511 D90 1.10238 0.00057 -0.00131 0.07823 0.03780 1.14018 D91 -0.98693 0.00058 -0.00157 0.09158 0.04427 -0.94266 D92 -3.08775 0.00049 -0.00098 0.06714 0.03253 -3.05522 D93 3.11986 0.00058 0.00052 0.00400 0.00221 3.12207 D94 -0.00355 0.00054 0.00162 -0.02962 -0.01346 -0.01701 D95 -0.05361 -0.00047 -0.00441 0.11446 0.05252 -0.00109 D96 3.10617 -0.00052 -0.00331 0.08085 0.03685 -3.14017 D97 -3.11814 -0.00058 -0.00036 -0.00442 -0.00273 -3.12087 D98 -0.05158 0.00002 0.00465 -0.14387 -0.06808 -0.11966 D99 0.05216 0.00037 0.00412 -0.10461 -0.04787 0.00429 D100 3.11873 0.00096 0.00913 -0.24405 -0.11322 3.00551 D101 -3.12037 0.00016 0.00213 -0.05390 -0.02484 3.13798 D102 0.02122 0.00023 0.00181 -0.05022 -0.02349 -0.00227 D103 0.00451 0.00023 0.00111 -0.02283 -0.01042 -0.00591 D104 -3.13710 0.00030 0.00080 -0.01916 -0.00907 3.13702 D105 -0.14528 0.00032 -0.00003 0.04731 0.02354 -0.12174 D106 1.91531 0.00061 -0.00112 0.08041 0.03904 1.95435 D107 -2.22311 0.00010 0.00159 0.01182 0.00744 -2.21567 D108 3.01408 0.00026 0.00106 0.01424 0.00821 3.02229 D109 -1.20851 0.00056 -0.00004 0.04734 0.02371 -1.18480 D110 0.93625 0.00005 0.00268 -0.02125 -0.00788 0.92836 D111 -3.13527 -0.00014 0.00120 -0.03697 -0.01716 3.13075 D112 0.01353 0.00014 0.00113 -0.02463 -0.01111 0.00243 D113 0.00631 -0.00006 0.00088 -0.03326 -0.01579 -0.00948 D114 -3.12807 0.00021 0.00081 -0.02092 -0.00973 -3.13780 D115 3.13179 -0.00031 -0.00288 0.08150 0.03797 -3.11343 D116 -0.01529 -0.00024 -0.00143 0.03503 0.01617 0.00088 D117 -0.00259 -0.00004 -0.00295 0.09380 0.04399 0.04140 D118 3.13351 0.00003 -0.00151 0.04733 0.02220 -3.12748 D119 -0.01790 -0.00003 -0.00121 0.02976 0.01364 -0.00426 D120 -3.08782 -0.00062 -0.00593 0.16050 0.07397 -3.01384 D121 3.11821 0.00004 0.00023 -0.01648 -0.00778 3.11043 D122 0.04829 -0.00055 -0.00449 0.11426 0.05255 0.10084 D123 0.42362 -0.00061 -0.00517 0.09832 0.04371 0.46732 D124 2.48216 -0.00062 -0.00496 0.07580 0.03268 2.51484 D125 -1.61316 -0.00089 -0.00536 0.10837 0.04856 -1.56460 D126 -2.79192 -0.00004 -0.00032 -0.03606 -0.01810 -2.81002 D127 -0.73338 -0.00006 -0.00011 -0.05857 -0.02912 -0.76250 D128 1.45449 -0.00033 -0.00051 -0.02600 -0.01324 1.44125 D129 -0.99881 0.00006 0.00122 -0.04017 -0.01889 -1.01770 D130 -3.08956 0.00004 0.00096 -0.02987 -0.01395 -3.10351 D131 1.10626 0.00012 0.00062 -0.01480 -0.00669 1.09957 D132 1.07473 0.00005 -0.00046 0.01367 0.00632 1.08106 D133 -1.01602 0.00003 -0.00071 0.02397 0.01126 -1.00476 D134 -3.10338 0.00011 -0.00106 0.03904 0.01852 -3.08486 D135 3.10770 -0.00014 -0.00120 0.01804 0.00775 3.11544 D136 1.01694 -0.00016 -0.00145 0.02834 0.01268 1.02963 D137 -1.07042 -0.00008 -0.00179 0.04341 0.01994 -1.05048 D138 -1.11310 -0.00030 0.00192 -0.09313 -0.04486 -1.15796 D139 3.09058 -0.00020 0.00102 -0.05451 -0.02624 3.06434 D140 0.99753 -0.00025 0.00146 -0.05905 -0.02803 0.96950 D141 3.07981 -0.00022 0.00372 -0.14463 -0.06876 3.01105 D142 1.00031 -0.00011 0.00282 -0.10602 -0.05014 0.95017 D143 -1.09274 -0.00017 0.00326 -0.11055 -0.05193 -1.14468 D144 1.04684 -0.00002 0.00403 -0.14455 -0.06833 0.97851 D145 -1.03266 0.00008 0.00313 -0.10594 -0.04971 -1.08238 D146 -3.12572 0.00003 0.00357 -0.11047 -0.05150 3.10597 D147 -0.96748 0.00013 -0.00226 0.08590 0.04048 -0.92700 D148 -3.04915 0.00016 -0.00282 0.11731 0.05587 -2.99329 D149 1.15238 0.00022 -0.00324 0.14558 0.06983 1.22221 D150 1.10977 0.00011 -0.00286 0.10432 0.04902 1.15879 D151 -0.97191 0.00014 -0.00343 0.13572 0.06441 -0.90750 D152 -3.05356 0.00019 -0.00385 0.16400 0.07837 -2.97519 D153 -3.13769 0.00001 -0.00211 0.05889 0.02708 -3.11062 D154 1.06382 0.00005 -0.00267 0.09029 0.04247 1.10628 D155 -1.01784 0.00010 -0.00309 0.11857 0.05643 -0.96141 D156 -1.03783 -0.00038 0.00388 -0.16105 -0.07665 -1.11447 D157 -3.13082 -0.00039 0.00380 -0.15718 -0.07477 3.07759 D158 1.05651 -0.00036 0.00409 -0.16683 -0.07935 0.97715 D159 -3.08331 -0.00028 0.00509 -0.18669 -0.08825 3.11163 D160 1.10688 -0.00028 0.00501 -0.18281 -0.08637 1.02051 D161 -0.98897 -0.00026 0.00530 -0.19246 -0.09095 -1.07993 D162 1.17573 0.00021 0.00485 -0.13184 -0.06107 1.11467 D163 -0.91726 0.00021 0.00477 -0.12797 -0.05919 -0.97645 D164 -3.01312 0.00023 0.00506 -0.13762 -0.06377 -3.07689 D165 3.13460 -0.00072 0.00172 -0.04354 -0.01998 3.11462 D166 -0.01356 -0.00067 0.00133 -0.03208 -0.01466 -0.02822 D167 0.09725 -0.00013 0.00208 -0.05775 -0.02671 0.07053 D168 -3.05091 -0.00008 0.00169 -0.04629 -0.02140 -3.07231 D169 -3.12325 0.00016 -0.00209 0.05460 0.02521 -3.09804 D170 -0.04229 0.00022 -0.00367 0.09099 0.04196 -0.00033 D171 -0.08358 -0.00009 -0.00242 0.06952 0.03229 -0.05130 D172 2.99738 -0.00003 -0.00400 0.10591 0.04904 3.04642 D173 3.10906 0.00002 -0.00025 0.00464 0.00207 3.11113 D174 -0.04226 0.00023 -0.00007 -0.00277 -0.00138 -0.04364 D175 -0.02640 -0.00004 0.00010 -0.00598 -0.00289 -0.02929 D176 3.10547 0.00017 0.00029 -0.01338 -0.00634 3.09913 D177 0.19053 -0.00028 -0.01078 0.28264 0.13054 0.32107 D178 2.23479 -0.00025 -0.00982 0.23171 0.10604 2.34083 D179 -1.88186 -0.00083 -0.00966 0.24330 0.11203 -1.76982 D180 -2.95752 -0.00023 -0.01117 0.29392 0.13577 -2.82175 D181 -0.91326 -0.00020 -0.01020 0.24300 0.11127 -0.80199 D182 1.25328 -0.00078 -0.01004 0.25459 0.11726 1.37054 D183 3.13201 -0.00004 -0.00319 0.10512 0.04932 -3.10185 D184 -0.02691 -0.00014 -0.00158 0.04967 0.02322 -0.00370 D185 -0.01937 0.00017 -0.00299 0.09753 0.04577 0.02640 D186 3.10489 0.00007 -0.00138 0.04208 0.01966 3.12455 D187 -3.10559 0.00011 0.00161 -0.04616 -0.02153 -3.12711 D188 0.04121 -0.00009 0.00119 -0.03687 -0.01731 0.02390 D189 0.01870 0.00000 0.00322 -0.10147 -0.04754 -0.02884 D190 -3.11768 -0.00019 0.00280 -0.09218 -0.04332 3.12218 D191 0.01409 0.00024 0.00079 -0.02188 -0.01016 0.00393 D192 -3.06866 0.00027 0.00241 -0.05868 -0.02689 -3.09555 D193 -3.12229 0.00005 0.00038 -0.01268 -0.00602 -3.12831 D194 0.07815 0.00008 0.00200 -0.04948 -0.02275 0.05540 D195 0.68736 -0.00028 -0.00393 0.09428 0.04334 0.73070 D196 2.76684 0.00005 -0.00190 0.02126 0.00877 2.77562 D197 -1.36516 -0.00062 -0.00325 0.07691 0.03523 -1.32993 D198 -2.51483 -0.00029 -0.00562 0.13275 0.06076 -2.45407 D199 -0.43535 0.00004 -0.00358 0.05973 0.02619 -0.40916 D200 1.71583 -0.00063 -0.00494 0.11538 0.05265 1.76848 D201 -0.95765 -0.00018 -0.00026 0.01689 0.00809 -0.94956 D202 -3.04862 -0.00010 -0.00081 0.03456 0.01653 -3.03209 D203 1.14602 -0.00006 -0.00106 0.04812 0.02315 1.16917 D204 1.11697 -0.00017 -0.00045 0.02621 0.01238 1.12935 D205 -0.97400 -0.00009 -0.00101 0.04388 0.02082 -0.95319 D206 -3.06254 -0.00005 -0.00126 0.05744 0.02744 -3.03511 D207 -3.13615 0.00025 0.00019 -0.00999 -0.00484 -3.14099 D208 1.05606 0.00033 -0.00037 0.00767 0.00360 1.05966 D209 -1.03248 0.00037 -0.00061 0.02124 0.01022 -1.02227 D210 -1.15738 -0.00012 -0.00205 0.05881 0.02737 -1.13000 D211 3.03365 -0.00001 -0.00204 0.05959 0.02784 3.06149 D212 0.93405 -0.00031 -0.00151 0.03959 0.01827 0.95233 D213 3.04036 -0.00007 -0.00087 0.00611 0.00213 3.04249 D214 0.94819 0.00004 -0.00086 0.00689 0.00261 0.95080 D215 -1.15140 -0.00026 -0.00032 -0.01311 -0.00696 -1.15837 D216 1.02863 0.00016 -0.00271 0.09277 0.04368 1.07230 D217 -1.06354 0.00027 -0.00270 0.09356 0.04415 -1.01939 D218 3.12005 -0.00003 -0.00217 0.07355 0.03458 -3.12855 D219 -0.92202 0.00006 0.00003 0.01805 0.00877 -0.91325 D220 -3.01728 0.00006 -0.00026 0.02105 0.01017 -3.00710 D221 1.19677 0.00011 -0.00097 0.07175 0.03511 1.23188 D222 1.17451 0.00014 0.00119 -0.01365 -0.00579 1.16872 D223 -0.92075 0.00014 0.00090 -0.01065 -0.00438 -0.92513 D224 -2.98989 0.00018 0.00019 0.04005 0.02055 -2.96934 D225 -3.07337 -0.00006 0.00110 -0.03791 -0.01810 -3.09147 D226 1.11455 -0.00006 0.00082 -0.03491 -0.01669 1.09787 D227 -0.95459 -0.00001 0.00010 0.01579 0.00824 -0.94634 D228 -1.14253 -0.00045 -0.00406 0.11137 0.05154 -1.09100 D229 3.05680 -0.00037 -0.00460 0.13876 0.06481 3.12161 D230 0.95256 -0.00041 -0.00384 0.10701 0.04951 1.00207 D231 3.08440 -0.00004 -0.00257 0.08226 0.03856 3.12296 D232 1.00054 0.00004 -0.00310 0.10965 0.05184 1.05238 D233 -1.10369 0.00000 -0.00235 0.07789 0.03653 -1.06716 D234 1.06485 0.00070 -0.00256 0.14082 0.06789 1.13274 D235 -1.01901 0.00078 -0.00310 0.16821 0.08117 -0.93784 D236 -3.12324 0.00075 -0.00234 0.13646 0.06586 -3.05738 D237 -3.07143 -0.00067 0.00936 -0.33393 -0.15768 3.05407 D238 0.12741 -0.00061 0.01442 -0.48502 -0.22851 -0.10110 D239 -0.03039 -0.00008 0.00086 -0.02661 -0.01244 -0.04283 D240 -3.11474 -0.00003 0.00591 -0.17771 -0.08327 3.08518 D241 3.09963 0.00049 -0.01133 0.39269 0.18461 -2.99895 D242 -0.10749 0.00043 -0.01107 0.35189 0.16456 0.05707 D243 0.04836 -0.00006 -0.00355 0.11547 0.05434 0.10270 D244 3.12443 -0.00012 -0.00329 0.07466 0.03429 -3.12447 D245 -3.13113 0.00013 0.00091 -0.01849 -0.00838 -3.13951 D246 -0.00022 0.00012 0.00200 -0.06287 -0.02937 -0.02958 D247 -0.04248 0.00004 -0.00386 0.12280 0.05695 0.01448 D248 3.08844 0.00004 -0.00276 0.07842 0.03597 3.12440 D249 -0.22178 0.00019 -0.00657 0.22883 0.10780 -0.11398 D250 1.83166 0.00002 -0.00844 0.25953 0.12149 1.95315 D251 -2.30153 -0.00015 -0.00783 0.27629 0.13041 -2.17112 D252 2.97564 0.00029 -0.00158 0.08108 0.03877 3.01441 D253 -1.25410 0.00011 -0.00345 0.11177 0.05246 -1.20164 D254 0.89589 -0.00005 -0.00284 0.12854 0.06138 0.95727 D255 -3.13697 0.00004 -0.00109 0.03964 0.01867 -3.11830 D256 0.01310 -0.00003 -0.00212 0.06222 0.02882 0.04192 D257 -0.00617 0.00004 0.00003 -0.00555 -0.00300 -0.00917 D258 -3.13929 -0.00003 -0.00100 0.01703 0.00715 -3.13213 D259 3.13381 0.00015 0.00052 -0.00144 -0.00024 3.13357 D260 0.00563 -0.00010 -0.00068 0.03016 0.01436 0.01999 D261 0.00068 0.00007 -0.00051 0.02110 0.00989 0.01057 D262 -3.12749 -0.00017 -0.00171 0.05271 0.02449 -3.10300 D263 -0.03663 0.00016 0.00352 -0.11908 -0.05608 -0.09271 D264 -3.11592 0.00030 0.00322 -0.07855 -0.03596 3.13130 D265 3.11835 -0.00007 0.00233 -0.08779 -0.04174 3.07661 D266 0.03906 0.00007 0.00203 -0.04727 -0.02162 0.01744 D267 0.41712 0.00051 -0.01741 0.59154 0.27833 0.69545 D268 2.48820 0.00036 -0.01561 0.54483 0.25675 2.74496 D269 -1.61604 0.00050 -0.01734 0.60491 0.28504 -1.33100 D270 -2.78888 0.00038 -0.01716 0.55131 0.25857 -2.53032 D271 -0.71780 0.00023 -0.01536 0.50461 0.23699 -0.48081 D272 1.46115 0.00037 -0.01710 0.56468 0.26528 1.72642 D273 -0.94015 0.00017 0.00239 -0.06108 -0.02811 -0.96825 D274 -3.03505 0.00018 0.00260 -0.06586 -0.03033 -3.06537 D275 1.15558 0.00020 0.00230 -0.05704 -0.02615 1.12942 D276 1.12358 -0.00011 0.00018 -0.01330 -0.00647 1.11710 D277 -0.97132 -0.00010 0.00040 -0.01807 -0.00870 -0.98002 D278 -3.06388 -0.00008 0.00009 -0.00926 -0.00452 -3.06840 D279 -3.12602 -0.00024 0.00065 -0.05959 -0.02916 3.12801 D280 1.06227 -0.00023 0.00086 -0.06437 -0.03138 1.03089 D281 -1.03029 -0.00021 0.00056 -0.05555 -0.02721 -1.05749 D282 -1.17701 -0.00007 -0.00126 0.01258 0.00495 -1.17206 D283 3.02867 -0.00005 -0.00177 0.04573 0.02118 3.04985 D284 0.93829 -0.00010 -0.00171 0.04984 0.02339 0.96168 D285 3.01246 -0.00009 -0.00156 0.02583 0.01117 3.02363 D286 0.93496 -0.00007 -0.00207 0.05898 0.02740 0.96236 D287 -1.15542 -0.00012 -0.00201 0.06308 0.02961 -1.12581 D288 0.97397 0.00027 -0.00137 0.05321 0.02508 0.99904 D289 -1.10354 0.00029 -0.00188 0.08636 0.04131 -1.06223 D290 3.08927 0.00024 -0.00182 0.09047 0.04352 3.13279 D291 -0.91309 0.00001 -0.00307 0.09509 0.04436 -0.86873 D292 -2.99947 0.00006 -0.00344 0.10744 0.05030 -2.94917 D293 1.20409 0.00015 -0.00370 0.13705 0.06499 1.26908 D294 1.17384 0.00002 -0.00255 0.09219 0.04342 1.21726 D295 -0.91255 0.00007 -0.00292 0.10455 0.04936 -0.86318 D296 -2.99217 0.00015 -0.00319 0.13416 0.06405 -2.92811 D297 -3.07557 0.00002 -0.00157 0.04479 0.02065 -3.05492 D298 1.12123 0.00007 -0.00194 0.05715 0.02659 1.14782 D299 -0.95838 0.00015 -0.00221 0.08676 0.04128 -0.91711 D300 -1.05197 -0.00064 0.00159 -0.07262 -0.03476 -1.08673 D301 3.13788 -0.00066 0.00165 -0.07149 -0.03416 3.10372 D302 1.04203 -0.00059 0.00149 -0.06955 -0.03333 1.00869 D303 -3.09953 -0.00015 0.00265 -0.09180 -0.04322 3.14043 D304 1.09032 -0.00017 0.00271 -0.09067 -0.04263 1.04769 D305 -1.00553 -0.00010 0.00256 -0.08873 -0.04180 -1.04733 D306 1.15293 0.00053 0.00129 -0.02926 -0.01329 1.13964 D307 -0.94041 0.00052 0.00135 -0.02813 -0.01269 -0.95310 D308 -3.03626 0.00059 0.00120 -0.02619 -0.01186 -3.04812 Item Value Threshold Converged? Maximum Force 0.006451 0.000450 NO RMS Force 0.000739 0.000300 NO Maximum Displacement 2.662519 0.001800 NO RMS Displacement 0.477957 0.001200 NO Predicted change in Energy=-3.950040D-03 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 17:54:48 2017, MaxMem= 2147483648 cpu: 802.5 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.62D-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 0.027712 0.065844 -1.257021 2 33 0 -1.806397 -0.174717 0.822230 3 33 0 1.832288 0.177618 0.847824 4 6 0 -3.557059 -0.917120 0.177748 5 6 0 -3.599846 -1.889583 -0.848562 6 6 0 -4.844501 -2.415866 -1.231649 7 1 0 -4.876756 -3.151564 -2.020182 8 6 0 -6.021278 -2.032847 -0.594575 9 1 0 -6.967010 -2.461534 -0.886838 10 6 0 -5.958157 -1.131109 0.469821 11 1 0 -6.858515 -0.858685 0.996534 12 6 0 -4.747376 -0.555823 0.855000 13 6 0 -2.360910 -2.369800 -1.598155 14 1 0 -1.460197 -2.121522 -1.015658 15 6 0 -2.316241 -3.891509 -1.763068 16 1 0 -2.401751 -4.410421 -0.798421 17 1 0 -1.357820 -4.191877 -2.211878 18 1 0 -3.111470 -4.287734 -2.413738 19 6 0 -2.242137 -1.687223 -2.963670 20 1 0 -3.083168 -1.963358 -3.620389 21 1 0 -1.308305 -1.971159 -3.476836 22 1 0 -2.256011 -0.588491 -2.888534 23 6 0 -4.734254 0.362879 2.065284 24 1 0 -3.991715 1.160026 1.907234 25 6 0 -6.047702 1.088395 2.346202 26 1 0 -6.441666 1.648242 1.487250 27 1 0 -5.885697 1.816363 3.156888 28 1 0 -6.849561 0.422596 2.707312 29 6 0 -4.303373 -0.434083 3.307008 30 1 0 -5.024623 -1.241252 3.515454 31 1 0 -4.256508 0.204030 4.204977 32 1 0 -3.317109 -0.898347 3.168809 33 6 0 -1.844241 1.761934 0.112611 34 6 0 -2.544190 2.227052 -1.049641 35 6 0 -2.486480 3.588495 -1.384843 36 1 0 -3.016034 3.919599 -2.263910 37 6 0 -1.770729 4.499380 -0.618471 38 1 0 -1.731737 5.540227 -0.900377 39 6 0 -1.087702 4.053056 0.513042 40 1 0 -0.549971 4.753243 1.131081 41 6 0 -1.110171 2.709554 0.887075 42 6 0 -3.374962 1.338921 -1.979990 43 1 0 -3.253194 0.286747 -1.699027 44 6 0 -4.861180 1.682215 -1.870476 45 1 0 -5.238426 1.571165 -0.852312 46 1 0 -5.465029 1.018902 -2.509553 47 1 0 -5.057410 2.717089 -2.197298 48 6 0 -2.950624 1.488339 -3.447342 49 1 0 -3.165726 2.490412 -3.850237 50 1 0 -3.513976 0.778516 -4.075389 51 1 0 -1.880510 1.294129 -3.615825 52 6 0 -0.477918 2.364571 2.224206 53 1 0 -0.253717 1.288289 2.247272 54 6 0 0.853912 3.053859 2.484110 55 1 0 1.578230 2.902534 1.674811 56 1 0 1.306979 2.632494 3.395059 57 1 0 0.771747 4.140237 2.657411 58 6 0 -1.483997 2.629711 3.350820 59 1 0 -1.738520 3.700814 3.413867 60 1 0 -1.080496 2.328460 4.331400 61 1 0 -2.420477 2.078384 3.192694 62 6 0 3.619504 0.872680 0.240427 63 6 0 3.734293 2.062696 -0.519626 64 6 0 5.008317 2.519861 -0.889354 65 1 0 5.083735 3.410984 -1.491989 66 6 0 6.161375 1.856734 -0.481308 67 1 0 7.135082 2.239570 -0.742093 68 6 0 6.044068 0.716956 0.315225 69 1 0 6.931238 0.203111 0.648201 70 6 0 4.794933 0.218598 0.683094 71 6 0 2.532729 2.893105 -0.970883 72 1 0 1.649664 2.633873 -0.364751 73 6 0 2.721423 4.392284 -0.732582 74 1 0 2.972657 4.612336 0.313797 75 1 0 1.790176 4.928417 -0.968966 76 1 0 3.510829 4.839803 -1.357170 77 6 0 2.186194 2.640667 -2.439181 78 1 0 2.997326 2.977232 -3.106416 79 1 0 1.270460 3.182768 -2.727504 80 1 0 2.025747 1.575939 -2.666767 81 6 0 4.749768 -0.988162 1.600217 82 1 0 3.935995 -1.656463 1.267349 83 6 0 6.001853 -1.851731 1.577261 84 1 0 6.310085 -2.162559 0.567985 85 1 0 5.817488 -2.765562 2.162510 86 1 0 6.874916 -1.370304 2.050793 87 6 0 4.440828 -0.546710 3.039227 88 1 0 5.245314 0.109031 3.412328 89 1 0 4.382036 -1.408346 3.724671 90 1 0 3.496764 0.009742 3.117352 91 6 0 1.761951 -1.761706 0.134232 92 6 0 2.377242 -2.239767 -1.065595 93 6 0 2.326561 -3.608731 -1.359071 94 1 0 2.798851 -3.946733 -2.267969 95 6 0 1.724597 -4.519434 -0.498547 96 1 0 1.715754 -5.572064 -0.734100 97 6 0 1.111856 -4.051895 0.663564 98 1 0 0.635529 -4.744506 1.335137 99 6 0 1.073005 -2.687008 0.963044 100 6 0 3.084270 -1.369114 -2.082854 101 1 0 2.947333 -0.315323 -1.813999 102 6 0 4.589941 -1.649317 -2.096398 103 1 0 5.046177 -1.533904 -1.110609 104 1 0 5.116962 -0.965010 -2.778309 105 1 0 4.794888 -2.679734 -2.434470 106 6 0 2.514240 -1.529192 -3.493092 107 1 0 2.700253 -2.526200 -3.924968 108 1 0 2.997739 -0.808775 -4.172954 109 1 0 1.429100 -1.346296 -3.535409 110 6 0 0.372557 -2.251735 2.246519 111 1 0 -0.123902 -1.286981 2.074602 112 6 0 -0.729204 -3.197750 2.699971 113 1 0 -1.428930 -3.442260 1.889683 114 1 0 -1.313588 -2.727025 3.505814 115 1 0 -0.354749 -4.147704 3.114516 116 6 0 1.414228 -2.011502 3.349059 117 1 0 1.963298 -2.937561 3.587080 118 1 0 0.941555 -1.658034 4.280022 119 1 0 2.147897 -1.255295 3.039213 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0772253 0.0440607 0.0397575 Leave Link 202 at Wed Mar 8 17:54:48 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9664.1999745169 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= -0.3523975282 Hartrees. Nuclear repulsion after empirical dispersion term = 9663.8475769887 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 17:54:49 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136191 LenP2D= 283403. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.87D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.04D-06 EigRej= 9.32D-07 NDBF= 7214 NBFD= 7214 NRank= 7147 NBFDU= 7147 S*AI*S= 14.6718908457 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= 1537 1543 1543 1544 1545 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 18:04:42 2017, MaxMem= 2147483648 cpu: 3251.0 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 18:04:43 2017, MaxMem= 2147483648 cpu: 2.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999624 -0.025013 -0.004491 0.010267 Ang= -3.14 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.77002438453 Leave Link 401 at Wed Mar 8 18:05:30 2017, MaxMem= 2147483648 cpu: 259.3 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6345.99862514307 DIIS: error= 9.16D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6345.99862514307 IErMin= 1 ErrMin= 9.16D-03 ErrMax= 9.16D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.74D-01 BMatP= 3.74D-01 IDIUse=3 WtCom= 9.08D-01 WtEn= 9.16D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.461 Goal= None Shift= 0.000 GapD= 0.461 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=6.45D-04 MaxDP=6.44D-02 OVMax= 1.12D-01 Cycle 2 Pass 0 IDiag 1: RMSU= 6.43D-04 CP: 9.90D-01 E= -6346.62214278398 Delta-E= -0.623517640906 Rises=F Damp=F DIIS: error= 6.44D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.62214278398 IErMin= 2 ErrMin= 6.44D-04 ErrMax= 6.44D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-03 BMatP= 3.74D-01 IDIUse=3 WtCom= 9.94D-01 WtEn= 6.44D-03 Coeff-Com: 0.716D-02 0.993D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.712D-02 0.993D+00 Gap= 0.077 Goal= None Shift= 0.000 RMSDP=1.82D-04 MaxDP=2.42D-02 DE=-6.24D-01 OVMax= 6.77D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 1.80D-04 CP: 9.91D-01 9.65D-01 E= -6346.60617824739 Delta-E= 0.015964536589 Rises=F Damp=F DIIS: error= 2.00D-03 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.62214278398 IErMin= 2 ErrMin= 6.44D-04 ErrMax= 2.00D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-02 BMatP= 3.19D-03 IDIUse=3 WtCom= 1.83D-01 WtEn= 8.17D-01 Coeff-Com: -0.128D-02 0.703D+00 0.298D+00 Coeff-En: 0.000D+00 0.789D+00 0.211D+00 Coeff: -0.233D-03 0.773D+00 0.227D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=9.69D-05 MaxDP=1.38D-02 DE= 1.60D-02 OVMax= 4.05D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 3.14D-05 CP: 9.91D-01 9.85D-01 4.96D-01 E= -6346.62513914199 Delta-E= -0.018960894595 Rises=F Damp=F DIIS: error= 2.69D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.62513914199 IErMin= 4 ErrMin= 2.69D-04 ErrMax= 2.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.75D-04 BMatP= 3.19D-03 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.69D-03 Coeff-Com: -0.127D-02 0.373D+00 0.673D-01 0.561D+00 Coeff-En: 0.000D+00 0.184D+00 0.000D+00 0.816D+00 Coeff: -0.126D-02 0.373D+00 0.671D-01 0.562D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=2.97D-05 MaxDP=2.91D-03 DE=-1.90D-02 OVMax= 1.01D-02 Cycle 5 Pass 0 IDiag 1: RMSU= 1.68D-05 CP: 9.91D-01 9.91D-01 3.69D-01 7.47D-01 E= -6346.62574045169 Delta-E= -0.000601309708 Rises=F Damp=F DIIS: error= 2.55D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.62574045169 IErMin= 5 ErrMin= 2.55D-04 ErrMax= 2.55D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.69D-04 BMatP= 6.75D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.55D-03 Coeff-Com: -0.699D-03 0.170D+00 0.395D-02 0.421D+00 0.406D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.172D+00 0.828D+00 Coeff: -0.697D-03 0.170D+00 0.394D-02 0.420D+00 0.407D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.10D-05 MaxDP=1.83D-03 DE=-6.01D-04 OVMax= 4.23D-03 Cycle 6 Pass 0 IDiag 1: RMSU= 6.30D-06 CP: 9.91D-01 9.91D-01 3.61D-01 7.74D-01 4.77D-01 E= -6346.62591991102 Delta-E= -0.000179459330 Rises=F Damp=F DIIS: error= 6.75D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.62591991102 IErMin= 6 ErrMin= 6.75D-05 ErrMax= 6.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-05 BMatP= 1.69D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.291D-03 0.629D-01-0.619D-02 0.205D+00 0.276D+00 0.463D+00 Coeff: -0.291D-03 0.629D-01-0.619D-02 0.205D+00 0.276D+00 0.463D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=3.87D-06 MaxDP=4.45D-04 DE=-1.79D-04 OVMax= 1.51D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 7 Pass 1 IDiag 1: E= -6346.62635276930 Delta-E= -0.000432858278 Rises=F Damp=F DIIS: error= 3.22D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.62635276930 IErMin= 1 ErrMin= 3.22D-05 ErrMax= 3.22D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-05 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=3.87D-06 MaxDP=4.45D-04 DE=-4.33D-04 OVMax= 2.19D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 2.46D-05 CP: 1.00D+00 E= -6346.62633572175 Delta-E= 0.000017047552 Rises=F Damp=F DIIS: error= 9.55D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.62635276930 IErMin= 1 ErrMin= 3.22D-05 ErrMax= 9.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.66D-05 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.626D+00 0.374D+00 Coeff: 0.626D+00 0.374D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=5.03D-06 MaxDP=5.30D-04 DE= 1.70D-05 OVMax= 2.37D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 4.92D-06 CP: 1.00D+00 9.59D-01 E= -6346.62635862489 Delta-E= -0.000022903143 Rises=F Damp=F DIIS: error= 5.34D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.62635862489 IErMin= 1 ErrMin= 3.22D-05 ErrMax= 5.34D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-06 BMatP= 1.23D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.613D-01 0.329D+00 0.610D+00 Coeff: 0.613D-01 0.329D+00 0.610D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=2.58D-06 MaxDP=4.11D-04 DE=-2.29D-05 OVMax= 8.85D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 9.79D-01 6.39D-01 E= -6346.62636529542 Delta-E= -0.000006670531 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.62636529542 IErMin= 4 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-06 BMatP= 7.09D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.163D-02 0.215D+00 0.451D+00 0.335D+00 Coeff: -0.163D-02 0.215D+00 0.451D+00 0.335D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=9.74D-07 MaxDP=1.40D-04 DE=-6.67D-06 OVMax= 3.77D-04 Cycle 11 Pass 1 IDiag 1: RMSU= 5.96D-07 CP: 1.00D+00 9.79D-01 7.08D-01 6.16D-01 E= -6346.62636684006 Delta-E= -0.000001544642 Rises=F Damp=F DIIS: error= 5.99D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.62636684006 IErMin= 5 ErrMin= 5.99D-06 ErrMax= 5.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-07 BMatP= 1.46D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.548D-02 0.130D+00 0.277D+00 0.243D+00 0.356D+00 Coeff: -0.548D-02 0.130D+00 0.277D+00 0.243D+00 0.356D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=3.47D-07 MaxDP=4.57D-05 DE=-1.54D-06 OVMax= 9.13D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.23D-07 CP: 1.00D+00 9.82D-01 6.84D-01 5.86D-01 6.29D-01 E= -6346.62636695577 Delta-E= -0.000000115708 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.62636695577 IErMin= 6 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-09 BMatP= 1.06D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.298D-02 0.503D-01 0.108D+00 0.104D+00 0.240D+00 0.501D+00 Coeff: -0.298D-02 0.503D-01 0.108D+00 0.104D+00 0.240D+00 0.501D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.01D-07 MaxDP=1.36D-05 DE=-1.16D-07 OVMax= 2.78D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 7.03D-08 CP: 1.00D+00 9.82D-01 6.88D-01 5.67D-01 6.35D-01 CP: 7.27D-01 E= -6346.62636696537 Delta-E= -0.000000009599 Rises=F Damp=F DIIS: error= 3.32D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.62636696537 IErMin= 7 ErrMin= 3.32D-07 ErrMax= 3.32D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-10 BMatP= 8.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-02 0.185D-01 0.398D-01 0.403D-01 0.112D+00 0.309D+00 Coeff-Com: 0.482D+00 Coeff: -0.133D-02 0.185D-01 0.398D-01 0.403D-01 0.112D+00 0.309D+00 Coeff: 0.482D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=3.48D-06 DE=-9.60D-09 OVMax= 8.97D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 2.30D-08 CP: 1.00D+00 9.82D-01 6.88D-01 5.66D-01 6.33D-01 CP: 7.37D-01 7.57D-01 E= -6346.62636696586 Delta-E= -0.000000000487 Rises=F Damp=F DIIS: error= 2.04D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.62636696586 IErMin= 8 ErrMin= 2.04D-07 ErrMax= 2.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-10 BMatP= 8.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.474D-03 0.540D-02 0.117D-01 0.125D-01 0.416D-01 0.139D+00 Coeff-Com: 0.332D+00 0.459D+00 Coeff: -0.474D-03 0.540D-02 0.117D-01 0.125D-01 0.416D-01 0.139D+00 Coeff: 0.332D+00 0.459D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=2.14D-06 DE=-4.87D-10 OVMax= 4.61D-06 Cycle 15 Pass 1 IDiag 1: RMSU= 1.08D-08 CP: 1.00D+00 9.83D-01 6.88D-01 5.69D-01 6.31D-01 CP: 7.28D-01 7.51D-01 7.30D-01 E= -6346.62636696700 Delta-E= -0.000000001142 Rises=F Damp=F DIIS: error= 1.25D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.62636696700 IErMin= 9 ErrMin= 1.25D-07 ErrMax= 1.25D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.31D-11 BMatP= 1.70D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.195D-03 0.182D-02 0.402D-02 0.457D-02 0.181D-01 0.683D-01 Coeff-Com: 0.195D+00 0.351D+00 0.358D+00 Coeff: -0.195D-03 0.182D-02 0.402D-02 0.457D-02 0.181D-01 0.683D-01 Coeff: 0.195D+00 0.351D+00 0.358D+00 Gap= 0.072 Goal= None Shift= 0.000 RMSDP=5.78D-09 MaxDP=8.26D-07 DE=-1.14D-09 OVMax= 1.84D-06 SCF Done: E(RB97D) = -6346.62636697 A.U. after 15 cycles NFock= 15 Conv=0.58D-08 -V/T= 2.0026 KE= 6.330340053851D+03 PE=-3.437083392238D+04 EE= 1.203001992458D+04 Leave Link 502 at Wed Mar 8 18:17:48 2017, MaxMem= 2147483648 cpu: 4101.3 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136191 LenP2D= 283403. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 18:17:58 2017, MaxMem= 2147483648 cpu: 55.0 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 18:17:58 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 18:19:39 2017, MaxMem= 2147483648 cpu: 562.6 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-7.98792907D-02-3.21023079D-02-5.67111775D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.003825312 0.011961218 0.011458840 2 33 -0.010284987 0.004097814 -0.015531172 3 33 0.000921285 -0.009517629 -0.013750127 4 6 0.007099911 -0.000685291 -0.001657301 5 6 -0.000208553 -0.001543858 0.002674833 6 6 -0.000910395 0.003718519 0.002337664 7 1 0.001327720 -0.005154755 -0.003446067 8 6 0.004281025 0.006953583 0.003091097 9 1 -0.003271389 -0.005959518 -0.000707526 10 6 0.003417403 -0.004089714 -0.006688010 11 1 -0.005184781 -0.001999891 0.001958823 12 6 0.001358060 0.002405155 0.001466695 13 6 0.003252163 -0.004607730 0.002221127 14 1 -0.004073570 -0.004603348 0.001417733 15 6 0.007405778 -0.007706195 0.002655058 16 1 -0.001221420 0.001639140 0.000014972 17 1 -0.001004353 0.001129006 -0.000260500 18 1 -0.001471314 0.002650667 -0.000902439 19 6 -0.002116847 -0.000713821 -0.011259885 20 1 0.000602202 -0.000147326 0.002549413 21 1 -0.001009414 -0.000981485 0.002417266 22 1 0.010738647 -0.010363698 0.003597068 23 6 0.000219361 0.006782409 -0.001781598 24 1 0.002434790 -0.002305064 -0.001212958 25 6 -0.012727974 0.002987542 0.006353047 26 1 0.003224796 -0.000956064 -0.001629583 27 1 0.001216507 -0.000527396 -0.000953369 28 1 0.003241815 -0.000233465 -0.001999272 29 6 0.002943332 -0.000824506 0.009077769 30 1 -0.000621885 0.000699016 -0.002026714 31 1 -0.000107058 -0.000390732 -0.002705075 32 1 -0.001732071 0.000193035 -0.000768524 33 6 -0.005484387 -0.003124439 0.002067663 34 6 0.005368058 -0.002308434 0.002080917 35 6 0.002752833 0.002624639 0.005653379 36 1 -0.003843313 -0.000797753 -0.005096003 37 6 0.004033317 -0.002338677 0.002681854 38 1 -0.003787182 0.004161040 -0.003766735 39 6 -0.001374330 -0.006048998 -0.005397828 40 1 -0.000672396 0.006330230 -0.000176923 41 6 -0.002664359 -0.000430485 0.002513770 42 6 0.001349775 0.005165637 0.000251747 43 1 -0.007662612 0.008473049 -0.002716870 44 6 -0.009550926 -0.005682469 -0.000145986 45 1 0.000944604 0.001572482 0.003269630 46 1 0.002049497 0.001277853 -0.000087521 47 1 0.002582143 0.000338931 0.001243764 48 6 0.000537709 -0.003004391 -0.012451936 49 1 0.000194124 0.000792600 0.003284058 50 1 -0.000032456 0.001925040 0.001797857 51 1 -0.001208439 0.001544898 0.002287615 52 6 0.006064365 -0.006670190 0.003125797 53 1 -0.003645119 0.000938480 -0.001240177 54 6 0.004991678 0.014054546 0.004404401 55 1 -0.002385636 -0.000850166 0.000087100 56 1 -0.000941819 -0.000897825 -0.000757206 57 1 -0.000612947 -0.003563983 -0.000230076 58 6 -0.007211724 0.002664495 0.005937082 59 1 0.001921601 -0.000807877 -0.001084846 60 1 0.001322563 -0.000461774 -0.002277795 61 1 0.001595693 -0.000373706 -0.001122714 62 6 -0.003006284 -0.003086252 -0.003705937 63 6 -0.002465381 -0.000910349 0.000994528 64 6 0.001943338 -0.002398460 0.004991787 65 1 -0.001312776 0.003700802 -0.005205137 66 6 -0.004217977 -0.004505575 0.004747818 67 1 0.004552058 0.003735469 -0.004353547 68 6 -0.004441196 0.003379133 -0.006621711 69 1 0.004823990 0.002900476 0.000452068 70 6 -0.000075794 -0.000921586 0.001425096 71 6 -0.003164680 -0.001541985 0.004797516 72 1 0.005730325 -0.002846768 -0.002468769 73 6 -0.005880251 0.009938618 -0.003425215 74 1 0.001078855 -0.001431653 0.000856332 75 1 0.000879655 -0.001291797 0.000608522 76 1 0.000931375 -0.002645257 0.001173920 77 6 0.001368473 -0.005739334 -0.009910425 78 1 -0.000792384 0.001570230 0.002394342 79 1 0.001173340 0.000786112 0.001426129 80 1 -0.000306476 0.002940223 0.001359903 81 6 -0.004001992 -0.011195007 0.001824917 82 1 -0.001383532 0.004648438 -0.000700661 83 6 0.015278017 0.000817689 0.008071271 84 1 -0.003433068 -0.000036908 -0.000011764 85 1 -0.000938267 -0.000453370 -0.001250366 86 1 -0.003257852 -0.000898109 -0.001217438 87 6 0.002127114 0.010164289 0.007485039 88 1 0.000016533 -0.001417101 -0.001478965 89 1 -0.000415020 -0.000984002 -0.003189656 90 1 0.003441965 0.002876169 -0.002246712 91 6 0.001940056 0.006043884 -0.005359345 92 6 -0.005163670 -0.000894668 0.003845363 93 6 -0.000672615 -0.000059594 0.006368818 94 1 0.004144186 -0.003676830 -0.003774857 95 6 -0.002830165 0.005977613 -0.002283385 96 1 0.004286170 -0.005236523 0.001145406 97 6 -0.002400317 0.001139697 -0.008300617 98 1 0.000440244 -0.004962896 0.004933237 99 6 0.000282669 0.000703335 0.006500903 100 6 -0.003609770 0.007424684 -0.001342924 101 1 0.001677230 0.000318670 0.002681023 102 6 0.010488286 0.001872748 -0.002028636 103 1 -0.002175302 -0.000589603 0.000654640 104 1 -0.001946363 -0.001216322 0.000318764 105 1 -0.002867255 0.000287196 -0.000332288 106 6 0.000223389 -0.006229537 -0.012223512 107 1 -0.000970964 0.001759974 0.003115829 108 1 -0.000720142 0.000277150 0.001888805 109 1 0.001437671 0.001408658 0.001513477 110 6 0.004213899 0.005940188 -0.000295369 111 1 0.005337739 -0.000784808 0.000122602 112 6 -0.006332948 -0.005930084 0.010798190 113 1 0.000130139 0.000704467 -0.001423564 114 1 0.000835626 0.000841410 -0.001761175 115 1 0.000758948 0.001695706 -0.002492772 116 6 0.005248782 0.003098674 0.007736203 117 1 -0.001298789 -0.001125277 -0.000847679 118 1 -0.000654702 -0.001576092 -0.001711507 119 1 -0.002597925 -0.008774330 0.005586181 ------------------------------------------------------------------- Cartesian Forces: Max 0.015531172 RMS 0.004269819 Leave Link 716 at Wed Mar 8 18:19:40 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/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 0.064302598 RMS 0.007434741 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 = .74347D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 7 6 9 8 10 12 11 14 13 16 15 17 19 18 DE= 3.40D-02 DEPred=-3.95D-03 R=-8.62D+00 Trust test=-8.62D+00 RLast= 1.30D+00 DXMaxT set to 5.00D-02 ITU= -1 0 0 -1 0 -1 0 -1 1 0 -1 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.90845. Iteration 1 RMS(Cart)= 0.33775573 RMS(Int)= 0.01838345 Iteration 2 RMS(Cart)= 0.11272930 RMS(Int)= 0.00195259 Iteration 3 RMS(Cart)= 0.00457766 RMS(Int)= 0.00002285 Iteration 4 RMS(Cart)= 0.00001085 RMS(Int)= 0.00002250 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002250 ITry= 1 IFail=0 DXMaxC= 2.42D+00 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 5.25911 -0.00028 -0.11503 0.00000 -0.11503 5.14408 R2 5.24356 -0.00073 -0.09903 0.00000 -0.09903 5.14453 R3 3.79423 0.01276 -0.00627 0.00000 -0.00627 3.78796 R4 3.89834 0.01334 -0.03213 0.00000 -0.03213 3.86620 R5 3.80121 0.00735 -0.00689 0.00000 -0.00689 3.79432 R6 3.90728 0.00525 -0.03622 0.00000 -0.03622 3.87105 R7 2.67303 0.02929 0.00301 0.00000 0.00301 2.67604 R8 2.67652 0.00499 0.00959 0.00000 0.00960 2.68612 R9 2.65431 0.00215 0.00015 0.00000 0.00015 2.65445 R10 2.88297 0.00830 0.00433 0.00000 0.00433 2.88730 R11 2.03887 0.00616 0.01669 0.00000 0.01669 2.05556 R12 2.63030 -0.00352 -0.00048 0.00000 -0.00048 2.62982 R13 2.03845 0.00680 0.01779 0.00000 0.01779 2.05624 R14 2.63890 -0.00614 -0.00278 0.00000 -0.00277 2.63612 R15 2.03730 0.00565 0.01628 0.00000 0.01628 2.05359 R16 2.63568 0.00348 0.00921 0.00000 0.00922 2.64490 R17 2.87150 0.00607 0.01533 0.00000 0.01533 2.88683 R18 2.08061 -0.00532 -0.01064 0.00000 -0.01064 2.06997 R19 2.89368 0.00429 0.01701 0.00000 0.01701 2.91069 R20 2.89360 0.00120 0.01657 0.00000 0.01657 2.91017 R21 2.07623 -0.00026 -0.00277 0.00000 -0.00277 2.07346 R22 2.07889 -0.00068 -0.00522 0.00000 -0.00522 2.07367 R23 2.08106 -0.00151 -0.00588 0.00000 -0.00588 2.07519 R24 2.08287 -0.00109 -0.00594 0.00000 -0.00594 2.07693 R25 2.08385 -0.00207 -0.00652 0.00000 -0.00652 2.07732 R26 2.08132 -0.01511 -0.00616 0.00000 -0.00616 2.07516 R27 2.08023 -0.00098 -0.01021 0.00000 -0.01021 2.07002 R28 2.88481 0.00516 0.02021 0.00000 0.02021 2.90502 R29 2.90470 0.00340 0.01220 0.00000 0.01220 2.91691 R30 2.07563 -0.00012 -0.00224 0.00000 -0.00224 2.07339 R31 2.08161 -0.00124 -0.00631 0.00000 -0.00631 2.07530 R32 2.08442 -0.00204 -0.00829 0.00000 -0.00829 2.07613 R33 2.08314 -0.00153 -0.00596 0.00000 -0.00596 2.07717 R34 2.08362 -0.00174 -0.00558 0.00000 -0.00558 2.07804 R35 2.07643 -0.00163 -0.00294 0.00000 -0.00294 2.07349 R36 2.71035 0.00608 -0.00646 0.00000 -0.00646 2.70390 R37 2.69684 0.00985 0.00456 0.00000 0.00455 2.70139 R38 2.65183 0.00343 0.00475 0.00000 0.00476 2.65659 R39 2.89351 -0.01005 -0.00578 0.00000 -0.00578 2.88773 R40 2.03777 0.00627 0.01711 0.00000 0.01711 2.05488 R41 2.62484 -0.00382 -0.00027 0.00000 -0.00027 2.62457 R42 2.03911 0.00674 0.01713 0.00000 0.01713 2.05624 R43 2.63619 -0.00580 0.00112 0.00000 0.00112 2.63730 R44 2.03652 0.00610 0.01658 0.00000 0.01658 2.05309 R45 2.63575 0.00394 0.00515 0.00000 0.00514 2.64089 R46 2.87007 0.00770 0.01334 0.00000 0.01334 2.88341 R47 2.07081 -0.01095 -0.00580 0.00000 -0.00580 2.06501 R48 2.88992 0.00500 0.01970 0.00000 0.01970 2.90962 R49 2.90029 0.00457 0.01398 0.00000 0.01398 2.91427 R50 2.06258 0.00289 0.00143 0.00000 0.00143 2.06401 R51 2.08131 -0.00135 -0.00583 0.00000 -0.00583 2.07547 R52 2.08409 -0.00218 -0.00628 0.00000 -0.00628 2.07781 R53 2.08105 -0.00185 -0.00599 0.00000 -0.00599 2.07507 R54 2.08355 -0.00230 -0.00717 0.00000 -0.00717 2.07638 R55 2.07977 -0.00104 -0.00495 0.00000 -0.00495 2.07483 R56 2.07799 -0.00357 -0.00927 0.00000 -0.00927 2.06872 R57 2.87613 0.00780 0.02529 0.00000 0.02529 2.90142 R58 2.89797 0.00275 0.01497 0.00000 0.01497 2.91294 R59 2.07225 -0.00172 -0.00129 0.00000 -0.00129 2.07096 R60 2.08097 -0.00129 -0.00611 0.00000 -0.00611 2.07486 R61 2.08470 -0.00230 -0.00853 0.00000 -0.00853 2.07617 R62 2.08386 -0.00163 -0.00636 0.00000 -0.00636 2.07750 R63 2.08308 -0.00166 -0.00556 0.00000 -0.00556 2.07752 R64 2.07523 -0.00050 -0.00270 0.00000 -0.00270 2.07252 R65 2.67715 0.00379 -0.00010 0.00000 -0.00009 2.67705 R66 2.67609 0.01306 0.01199 0.00000 0.01199 2.68808 R67 2.65157 0.00016 0.00318 0.00000 0.00318 2.65475 R68 2.88885 0.00026 -0.00075 0.00000 -0.00075 2.88811 R69 2.03789 0.00642 0.01752 0.00000 0.01752 2.05541 R70 2.62922 -0.00283 -0.00077 0.00000 -0.00077 2.62845 R71 2.03764 0.00715 0.01853 0.00000 0.01853 2.05618 R72 2.63705 -0.00251 -0.00013 0.00000 -0.00013 2.63691 R73 2.03703 0.00514 0.01612 0.00000 0.01612 2.05315 R74 2.63481 0.00799 0.00884 0.00000 0.00883 2.64365 R75 2.86555 0.00735 0.01973 0.00000 0.01973 2.88528 R76 2.08248 -0.00392 -0.01223 0.00000 -0.01223 2.07024 R77 2.89068 0.00547 0.01972 0.00000 0.01972 2.91040 R78 2.89055 0.00406 0.02089 0.00000 0.02089 2.91144 R79 2.07565 -0.00023 -0.00279 0.00000 -0.00279 2.07286 R80 2.07916 -0.00079 -0.00489 0.00000 -0.00489 2.07427 R81 2.08174 -0.00179 -0.00629 0.00000 -0.00629 2.07545 R82 2.08420 -0.00157 -0.00703 0.00000 -0.00703 2.07717 R83 2.08348 -0.00168 -0.00627 0.00000 -0.00627 2.07721 R84 2.07971 -0.00252 -0.00539 0.00000 -0.00539 2.07432 R85 2.08698 -0.00416 -0.01293 0.00000 -0.01293 2.07404 R86 2.87462 0.00810 0.02916 0.00000 0.02916 2.90378 R87 2.90371 0.00305 0.01703 0.00000 0.01703 2.92075 R88 2.07892 -0.00162 -0.00484 0.00000 -0.00484 2.07408 R89 2.08007 -0.00101 -0.00540 0.00000 -0.00540 2.07467 R90 2.08577 -0.00223 -0.00897 0.00000 -0.00897 2.07680 R91 2.08419 -0.00139 -0.00691 0.00000 -0.00691 2.07728 R92 2.08360 -0.00248 -0.00568 0.00000 -0.00568 2.07792 R93 2.07612 -0.00358 -0.00354 0.00000 -0.00354 2.07258 R94 2.70350 0.00177 0.00561 0.00000 0.00557 2.70907 R95 2.68432 0.02399 0.01635 0.00000 0.01632 2.70064 R96 2.64748 0.00247 0.00798 0.00000 0.00797 2.65545 R97 2.86139 0.00767 0.01778 0.00000 0.01778 2.87917 R98 2.03828 0.00642 0.01583 0.00000 0.01583 2.05410 R99 2.62682 -0.00546 -0.00292 0.00000 -0.00289 2.62393 R100 2.03845 0.00683 0.01763 0.00000 0.01763 2.05607 R101 2.63516 -0.00108 0.00112 0.00000 0.00116 2.63633 R102 2.03320 0.00671 0.01905 0.00000 0.01905 2.05224 R103 2.64164 0.00437 0.00071 0.00000 0.00072 2.64236 R104 2.88293 0.00647 0.00329 0.00000 0.00329 2.88622 R105 2.07139 -0.00111 -0.00759 0.00000 -0.00759 2.06381 R106 2.89427 0.00344 0.01770 0.00000 0.01770 2.91197 R107 2.89031 0.00612 0.01916 0.00000 0.01916 2.90947 R108 2.06426 -0.00032 -0.00065 0.00000 -0.00065 2.06361 R109 2.07958 -0.00113 -0.00462 0.00000 -0.00462 2.07496 R110 2.08561 -0.00220 -0.00760 0.00000 -0.00760 2.07800 R111 2.08311 -0.00215 -0.00721 0.00000 -0.00721 2.07590 R112 2.08298 -0.00152 -0.00694 0.00000 -0.00694 2.07603 R113 2.08108 -0.00186 -0.00572 0.00000 -0.00572 2.07536 R114 2.07593 -0.00482 -0.00725 0.00000 -0.00725 2.06867 R115 2.87489 0.00638 0.02857 0.00000 0.02857 2.90347 R116 2.90206 -0.00026 0.01197 0.00000 0.01197 2.91403 R117 2.07523 0.00016 -0.00372 0.00000 -0.00372 2.07152 R118 2.08082 -0.00141 -0.00592 0.00000 -0.00592 2.07490 R119 2.08254 -0.00155 -0.00626 0.00000 -0.00626 2.07628 R120 2.08360 -0.00115 -0.00628 0.00000 -0.00628 2.07732 R121 2.08303 -0.00133 -0.00557 0.00000 -0.00557 2.07746 R122 2.07537 -0.01069 -0.00197 0.00000 -0.00197 2.07339 A1 1.43573 0.06430 0.04753 0.00000 0.04753 1.48326 A2 1.94634 0.01180 -0.00699 0.00000 -0.00695 1.93939 A3 1.23866 0.00832 0.02893 0.00000 0.02893 1.26759 A4 1.79334 0.04752 0.01773 0.00000 0.01771 1.81105 A5 1.94196 -0.01437 -0.02637 0.00000 -0.02638 1.91558 A6 1.24327 0.00409 -0.00221 0.00000 -0.00224 1.24103 A7 1.82359 -0.00971 0.01616 0.00000 0.01616 1.83975 A8 2.11002 0.04243 0.01349 0.00000 0.01349 2.12351 A9 2.07712 -0.03377 -0.01523 0.00000 -0.01523 2.06189 A10 2.09081 -0.00940 0.00025 0.00000 0.00025 2.09106 A11 2.07406 -0.00544 0.00167 0.00000 0.00168 2.07574 A12 2.15117 0.03736 0.00762 0.00000 0.00764 2.15881 A13 2.05745 -0.03160 -0.00884 0.00000 -0.00882 2.04863 A14 2.07295 -0.00236 0.00471 0.00000 0.00471 2.07766 A15 2.11910 0.00687 -0.00147 0.00000 -0.00147 2.11763 A16 2.09079 -0.00457 -0.00298 0.00000 -0.00298 2.08781 A17 2.10350 -0.00093 -0.00295 0.00000 -0.00294 2.10056 A18 2.08099 0.00107 0.00317 0.00000 0.00318 2.08417 A19 2.09759 -0.00024 0.00065 0.00000 0.00066 2.09826 A20 2.09187 -0.00217 -0.00841 0.00000 -0.00841 2.08346 A21 2.11307 0.00101 0.00249 0.00000 0.00249 2.11556 A22 2.07812 0.00117 0.00600 0.00000 0.00600 2.08412 A23 2.08552 0.00558 -0.00667 0.00000 -0.00666 2.07886 A24 2.12683 -0.00610 0.00256 0.00000 0.00256 2.12939 A25 2.06785 0.00078 0.00501 0.00000 0.00501 2.07285 A26 1.91073 -0.00395 -0.01223 0.00000 -0.01224 1.89850 A27 1.97079 -0.00495 -0.01202 0.00000 -0.01202 1.95877 A28 1.93997 0.01519 0.00291 0.00000 0.00291 1.94288 A29 1.83093 0.00252 0.01805 0.00000 0.01806 1.84898 A30 1.88370 0.00323 -0.00281 0.00000 -0.00280 1.88090 A31 1.92270 -0.01249 0.00680 0.00000 0.00680 1.92950 A32 1.95252 -0.00184 -0.01706 0.00000 -0.01704 1.93548 A33 1.91844 -0.00085 -0.00666 0.00000 -0.00665 1.91179 A34 1.98244 -0.00319 -0.03322 0.00000 -0.03319 1.94925 A35 1.87240 0.00165 0.01975 0.00000 0.01975 1.89215 A36 1.86777 0.00268 0.01822 0.00000 0.01826 1.88603 A37 1.86484 0.00204 0.02272 0.00000 0.02273 1.88758 A38 1.93957 -0.00298 -0.01158 0.00000 -0.01157 1.92800 A39 1.94540 -0.00258 -0.01836 0.00000 -0.01834 1.92706 A40 1.96371 0.00224 -0.02222 0.00000 -0.02220 1.94151 A41 1.88010 0.00195 0.01434 0.00000 0.01435 1.89445 A42 1.85559 0.00165 0.02604 0.00000 0.02605 1.88164 A43 1.87473 0.00000 0.01495 0.00000 0.01497 1.88971 A44 1.90634 -0.00209 -0.01208 0.00000 -0.01208 1.89426 A45 2.01139 -0.00006 -0.00421 0.00000 -0.00422 2.00717 A46 1.90962 0.00205 -0.00578 0.00000 -0.00578 1.90384 A47 1.83654 0.00139 0.01764 0.00000 0.01764 1.85418 A48 1.87796 0.00048 0.00148 0.00000 0.00150 1.87946 A49 1.91659 -0.00180 0.00374 0.00000 0.00375 1.92033 A50 1.98989 -0.00446 -0.03500 0.00000 -0.03495 1.95494 A51 1.89966 0.00054 0.00242 0.00000 0.00242 1.90208 A52 1.98105 -0.00296 -0.02626 0.00000 -0.02621 1.95484 A53 1.86653 0.00231 0.02104 0.00000 0.02104 1.88757 A54 1.87857 0.00309 0.01124 0.00000 0.01133 1.88990 A55 1.83888 0.00230 0.03268 0.00000 0.03266 1.87154 A56 1.92729 -0.00155 -0.00756 0.00000 -0.00756 1.91973 A57 1.94955 -0.00240 -0.01866 0.00000 -0.01865 1.93090 A58 1.94881 -0.00047 -0.01375 0.00000 -0.01374 1.93508 A59 1.87295 0.00209 0.01822 0.00000 0.01823 1.89118 A60 1.87725 0.00139 0.01489 0.00000 0.01489 1.89214 A61 1.88473 0.00124 0.00897 0.00000 0.00899 1.89372 A62 2.20452 0.03601 -0.01229 0.00000 -0.01227 2.19225 A63 2.01226 -0.02599 0.00194 0.00000 0.00197 2.01422 A64 2.06628 -0.01011 0.01011 0.00000 0.01014 2.07642 A65 2.08073 0.00143 -0.00398 0.00000 -0.00396 2.07677 A66 2.17616 0.01511 -0.00159 0.00000 -0.00159 2.17457 A67 2.02630 -0.01654 0.00545 0.00000 0.00544 2.03174 A68 2.06284 -0.00118 0.00790 0.00000 0.00789 2.07072 A69 2.12424 0.00515 -0.00092 0.00000 -0.00090 2.12334 A70 2.09610 -0.00398 -0.00698 0.00000 -0.00698 2.08912 A71 2.10254 0.00089 -0.00167 0.00000 -0.00167 2.10087 A72 2.08290 -0.00234 0.00129 0.00000 0.00130 2.08420 A73 2.09767 0.00147 0.00042 0.00000 0.00042 2.09809 A74 2.09625 -0.00253 -0.01134 0.00000 -0.01133 2.08491 A75 2.11508 0.00132 0.00321 0.00000 0.00320 2.11829 A76 2.07154 0.00120 0.00841 0.00000 0.00842 2.07996 A77 2.09712 0.00456 -0.01091 0.00000 -0.01087 2.08625 A78 2.14252 -0.00179 -0.00495 0.00000 -0.00490 2.13762 A79 2.03553 -0.00291 0.02102 0.00000 0.02107 2.05660 A80 1.91862 -0.00093 -0.01853 0.00000 -0.01853 1.90009 A81 1.93219 0.00057 0.00334 0.00000 0.00336 1.93555 A82 1.95458 -0.00226 0.00896 0.00000 0.00897 1.96355 A83 1.88091 -0.00225 -0.00370 0.00000 -0.00371 1.87721 A84 1.88377 0.00286 -0.00631 0.00000 -0.00631 1.87745 A85 1.89158 0.00209 0.01550 0.00000 0.01552 1.90710 A86 1.96044 -0.00256 -0.01924 0.00000 -0.01922 1.94122 A87 1.93487 -0.00178 -0.01285 0.00000 -0.01284 1.92202 A88 1.94158 -0.00152 -0.01634 0.00000 -0.01633 1.92525 A89 1.86555 0.00239 0.02040 0.00000 0.02041 1.88597 A90 1.88642 0.00181 0.01045 0.00000 0.01048 1.89690 A91 1.87091 0.00209 0.02034 0.00000 0.02034 1.89125 A92 1.96532 -0.00310 -0.01847 0.00000 -0.01844 1.94687 A93 1.91841 -0.00022 -0.00749 0.00000 -0.00748 1.91093 A94 1.98015 -0.00276 -0.03205 0.00000 -0.03201 1.94814 A95 1.85211 0.00226 0.02678 0.00000 0.02678 1.87888 A96 1.86971 0.00228 0.01648 0.00000 0.01653 1.88625 A97 1.87130 0.00212 0.01929 0.00000 0.01930 1.89060 A98 1.90251 -0.00124 -0.01323 0.00000 -0.01323 1.88928 A99 1.99517 0.00412 -0.00637 0.00000 -0.00637 1.98880 A100 1.91177 -0.00094 -0.00146 0.00000 -0.00146 1.91031 A101 1.83514 0.00163 0.01826 0.00000 0.01827 1.85340 A102 1.86249 0.00072 0.01060 0.00000 0.01060 1.87309 A103 1.95016 -0.00432 -0.00631 0.00000 -0.00630 1.94386 A104 1.97085 -0.00099 -0.02773 0.00000 -0.02769 1.94317 A105 1.90498 0.00016 -0.00055 0.00000 -0.00056 1.90442 A106 1.99067 -0.00363 -0.02943 0.00000 -0.02939 1.96128 A107 1.86079 0.00132 0.02533 0.00000 0.02532 1.88611 A108 1.87657 0.00174 0.01249 0.00000 0.01257 1.88913 A109 1.85199 0.00190 0.02516 0.00000 0.02516 1.87715 A110 1.94052 -0.00142 -0.01317 0.00000 -0.01317 1.92736 A111 1.94563 -0.00223 -0.01630 0.00000 -0.01629 1.92935 A112 1.94644 -0.00185 -0.01513 0.00000 -0.01512 1.93133 A113 1.87452 0.00203 0.01680 0.00000 0.01680 1.89133 A114 1.87449 0.00189 0.01681 0.00000 0.01682 1.89131 A115 1.87868 0.00196 0.01333 0.00000 0.01335 1.89203 A116 2.12263 -0.01418 -0.00804 0.00000 -0.00805 2.11458 A117 2.07543 0.01826 -0.00038 0.00000 -0.00038 2.07505 A118 2.08109 -0.00395 0.00789 0.00000 0.00790 2.08899 A119 2.08130 0.00343 -0.00425 0.00000 -0.00424 2.07706 A120 2.15433 -0.00076 0.00636 0.00000 0.00636 2.16069 A121 2.04755 -0.00267 -0.00213 0.00000 -0.00213 2.04542 A122 2.07143 0.00066 0.00544 0.00000 0.00544 2.07686 A123 2.11755 0.00091 -0.00042 0.00000 -0.00041 2.11714 A124 2.09414 -0.00154 -0.00500 0.00000 -0.00500 2.08914 A125 2.10392 -0.00066 -0.00285 0.00000 -0.00284 2.10108 A126 2.07948 0.00078 0.00463 0.00000 0.00464 2.08412 A127 2.09896 -0.00012 -0.00116 0.00000 -0.00115 2.09782 A128 2.09033 -0.00385 -0.00766 0.00000 -0.00766 2.08267 A129 2.11513 0.00314 0.00128 0.00000 0.00128 2.11641 A130 2.07768 0.00074 0.00641 0.00000 0.00640 2.08408 A131 2.08985 -0.00432 -0.01118 0.00000 -0.01117 2.07868 A132 2.13165 0.00840 -0.00378 0.00000 -0.00378 2.12787 A133 2.06089 -0.00417 0.01427 0.00000 0.01427 2.07515 A134 1.91739 -0.00140 -0.01400 0.00000 -0.01401 1.90338 A135 1.97081 0.00210 -0.01144 0.00000 -0.01144 1.95937 A136 1.95172 -0.00175 -0.00602 0.00000 -0.00601 1.94570 A137 1.81698 0.00126 0.03075 0.00000 0.03075 1.84774 A138 1.88348 0.00097 -0.00314 0.00000 -0.00311 1.88037 A139 1.91689 -0.00100 0.00600 0.00000 0.00601 1.92290 A140 1.95300 -0.00189 -0.01478 0.00000 -0.01476 1.93824 A141 1.91738 -0.00102 -0.00533 0.00000 -0.00533 1.91205 A142 1.98036 -0.00273 -0.03451 0.00000 -0.03448 1.94588 A143 1.87617 0.00167 0.01646 0.00000 0.01646 1.89262 A144 1.87008 0.00234 0.01644 0.00000 0.01648 1.88657 A145 1.86163 0.00208 0.02529 0.00000 0.02529 1.88693 A146 1.94308 -0.00290 -0.01543 0.00000 -0.01542 1.92767 A147 1.93697 -0.00045 -0.01316 0.00000 -0.01314 1.92383 A148 1.97273 -0.00200 -0.02761 0.00000 -0.02758 1.94515 A149 1.87821 0.00168 0.01524 0.00000 0.01525 1.89345 A150 1.85183 0.00243 0.02935 0.00000 0.02937 1.88119 A151 1.87604 0.00165 0.01500 0.00000 0.01503 1.89107 A152 1.89782 -0.00172 -0.00509 0.00000 -0.00508 1.89274 A153 2.00219 0.00762 0.00188 0.00000 0.00190 2.00409 A154 1.92171 -0.00431 -0.01240 0.00000 -0.01239 1.90933 A155 1.83219 -0.00052 0.02666 0.00000 0.02666 1.85885 A156 1.88386 0.00588 0.00220 0.00000 0.00220 1.88606 A157 1.92061 -0.00655 -0.01169 0.00000 -0.01169 1.90892 A158 1.98762 -0.00369 -0.02798 0.00000 -0.02794 1.95968 A159 1.90225 0.00038 0.00086 0.00000 0.00086 1.90311 A160 1.97903 -0.00275 -0.03097 0.00000 -0.03093 1.94810 A161 1.87565 0.00151 0.01479 0.00000 0.01480 1.89044 A162 1.87047 0.00309 0.01567 0.00000 0.01574 1.88622 A163 1.84055 0.00211 0.03297 0.00000 0.03296 1.87351 A164 1.91874 -0.00183 -0.00520 0.00000 -0.00520 1.91354 A165 1.94809 -0.00196 -0.01844 0.00000 -0.01843 1.92966 A166 1.96587 -0.00014 -0.02075 0.00000 -0.02073 1.94515 A167 1.86839 0.00220 0.02170 0.00000 0.02170 1.89008 A168 1.87717 -0.00004 0.01493 0.00000 0.01494 1.89211 A169 1.88155 0.00202 0.01045 0.00000 0.01048 1.89204 A170 2.19967 -0.03110 -0.00513 0.00000 -0.00486 2.19482 A171 2.01098 0.03725 0.00225 0.00000 0.00253 2.01351 A172 2.07175 -0.00597 -0.00003 0.00000 0.00011 2.07186 A173 2.07904 0.00632 0.00191 0.00000 0.00188 2.08093 A174 2.17988 -0.00649 -0.01167 0.00000 -0.01158 2.16830 A175 2.02419 0.00017 0.00863 0.00000 0.00873 2.03292 A176 2.05656 0.00211 0.01305 0.00000 0.01306 2.06962 A177 2.12489 -0.00037 -0.00265 0.00000 -0.00266 2.12223 A178 2.10130 -0.00170 -0.01005 0.00000 -0.01003 2.09127 A179 2.10330 -0.00053 -0.00160 0.00000 -0.00162 2.10168 A180 2.07891 0.00083 0.00374 0.00000 0.00378 2.08269 A181 2.10082 -0.00030 -0.00203 0.00000 -0.00205 2.09878 A182 2.09310 -0.00524 -0.00965 0.00000 -0.00966 2.08344 A183 2.11544 0.00659 0.00572 0.00000 0.00575 2.12119 A184 2.07431 -0.00130 0.00416 0.00000 0.00415 2.07846 A185 2.09156 -0.00701 -0.00517 0.00000 -0.00520 2.08635 A186 2.12670 0.02660 0.01305 0.00000 0.01307 2.13977 A187 2.06187 -0.01944 -0.00671 0.00000 -0.00669 2.05519 A188 1.90675 -0.00130 -0.00896 0.00000 -0.00895 1.89781 A189 1.93883 0.00090 -0.01926 0.00000 -0.01925 1.91958 A190 1.96626 0.00097 0.01032 0.00000 0.01033 1.97659 A191 1.87640 0.00010 0.00355 0.00000 0.00356 1.87996 A192 1.85481 0.00143 0.01607 0.00000 0.01608 1.87089 A193 1.91674 -0.00212 -0.00082 0.00000 -0.00083 1.91592 A194 1.96415 -0.00233 -0.02385 0.00000 -0.02383 1.94031 A195 1.94177 -0.00197 -0.01587 0.00000 -0.01586 1.92591 A196 1.93486 -0.00165 -0.01368 0.00000 -0.01366 1.92120 A197 1.86866 0.00234 0.01953 0.00000 0.01956 1.88822 A198 1.87289 0.00227 0.01843 0.00000 0.01845 1.89134 A199 1.87740 0.00177 0.01835 0.00000 0.01836 1.89576 A200 1.97470 -0.00321 -0.02381 0.00000 -0.02379 1.95091 A201 1.91433 -0.00026 -0.00565 0.00000 -0.00564 1.90868 A202 1.96631 -0.00173 -0.02235 0.00000 -0.02233 1.94399 A203 1.84987 0.00248 0.02673 0.00000 0.02673 1.87660 A204 1.87699 0.00203 0.01303 0.00000 0.01308 1.89007 A205 1.87546 0.00116 0.01599 0.00000 0.01599 1.89145 A206 1.90329 -0.00353 -0.00987 0.00000 -0.00988 1.89342 A207 1.98871 0.00150 -0.00391 0.00000 -0.00389 1.98481 A208 1.91474 0.00844 -0.00538 0.00000 -0.00536 1.90938 A209 1.83948 0.00150 0.02288 0.00000 0.02287 1.86235 A210 1.85617 0.00400 0.01223 0.00000 0.01222 1.86840 A211 1.95467 -0.01193 -0.01390 0.00000 -0.01390 1.94078 A212 1.96057 -0.00137 -0.01743 0.00000 -0.01741 1.94316 A213 1.91416 -0.00112 -0.00472 0.00000 -0.00472 1.90944 A214 1.98457 -0.00289 -0.02922 0.00000 -0.02919 1.95538 A215 1.87236 0.00136 0.01563 0.00000 0.01563 1.88799 A216 1.87772 0.00208 0.01193 0.00000 0.01197 1.88970 A217 1.84787 0.00242 0.02790 0.00000 0.02790 1.87577 A218 1.94054 -0.00146 -0.01323 0.00000 -0.01322 1.92732 A219 1.94513 -0.00244 -0.01601 0.00000 -0.01600 1.92912 A220 1.93724 -0.00037 -0.00694 0.00000 -0.00693 1.93031 A221 1.87606 0.00185 0.01576 0.00000 0.01577 1.89183 A222 1.88236 0.00130 0.00953 0.00000 0.00953 1.89190 A223 1.87962 0.00138 0.01265 0.00000 0.01266 1.89228 D1 -2.82086 0.03961 0.04450 0.00000 0.04450 -2.77636 D2 1.77630 -0.01285 0.01278 0.00000 0.01277 1.78906 D3 -2.87117 0.01429 0.11298 0.00000 0.11297 -2.75819 D4 1.68942 0.01959 0.08836 0.00000 0.08836 1.77778 D5 0.61713 0.02370 0.21587 0.00000 0.21586 0.83299 D6 -2.63446 0.01529 0.20122 0.00000 0.20122 -2.43324 D7 1.91439 0.05062 0.25226 0.00000 0.25226 2.16665 D8 -1.33719 0.04221 0.23761 0.00000 0.23762 -1.09958 D9 1.41426 0.00335 -0.13067 0.00000 -0.13070 1.28356 D10 -1.74527 -0.00230 -0.08635 0.00000 -0.08636 -1.83163 D11 -0.48199 0.00344 -0.12260 0.00000 -0.12259 -0.60458 D12 2.64166 -0.00221 -0.07828 0.00000 -0.07825 2.56342 D13 0.87188 -0.00600 -0.02860 0.00000 -0.02862 0.84326 D14 -2.36691 -0.00457 -0.03421 0.00000 -0.03423 -2.40114 D15 2.18379 -0.00717 -0.03061 0.00000 -0.03060 2.15319 D16 -1.05500 -0.00574 -0.03622 0.00000 -0.03621 -1.09121 D17 1.33255 -0.00894 -0.09408 0.00000 -0.09408 1.23847 D18 -1.85237 -0.00386 0.03394 0.00000 0.03395 -1.81842 D19 -0.55119 0.00310 -0.06099 0.00000 -0.06100 -0.61219 D20 2.54707 0.00819 0.06703 0.00000 0.06703 2.61411 D21 3.10064 -0.00508 0.00230 0.00000 0.00232 3.10295 D22 -0.07574 0.00551 0.03398 0.00000 0.03398 -0.04176 D23 0.06989 0.00489 0.01815 0.00000 0.01814 0.08804 D24 -3.10648 0.01547 0.04982 0.00000 0.04980 -3.05668 D25 -3.07114 -0.00119 -0.00848 0.00000 -0.00848 -3.07962 D26 -0.01388 0.00260 0.00563 0.00000 0.00563 -0.00825 D27 -0.03830 -0.00615 -0.02196 0.00000 -0.02196 -0.06026 D28 3.01895 -0.00236 -0.00785 0.00000 -0.00785 3.01110 D29 3.13287 0.00121 -0.02725 0.00000 -0.02725 3.10563 D30 -0.03703 -0.00104 -0.01288 0.00000 -0.01288 -0.04992 D31 0.02419 -0.01017 -0.05722 0.00000 -0.05723 -0.03304 D32 3.13747 -0.01241 -0.04285 0.00000 -0.04286 3.09460 D33 0.32762 -0.00663 -0.12854 0.00000 -0.12853 0.19908 D34 2.36039 -0.00905 -0.12120 0.00000 -0.12121 2.23919 D35 -1.75176 -0.01754 -0.11908 0.00000 -0.11908 -1.87084 D36 -2.84845 0.00433 -0.09714 0.00000 -0.09714 -2.94559 D37 -0.81567 0.00192 -0.08981 0.00000 -0.08981 -0.90548 D38 1.35536 -0.00657 -0.08769 0.00000 -0.08769 1.26768 D39 -3.11932 -0.00001 -0.01756 0.00000 -0.01756 -3.13689 D40 -0.02804 -0.00229 0.01128 0.00000 0.01127 -0.01676 D41 -0.00633 -0.00224 -0.00299 0.00000 -0.00299 -0.00932 D42 3.08496 -0.00452 0.02584 0.00000 0.02584 3.11080 D43 -3.09788 0.00188 -0.00801 0.00000 -0.00800 -3.10588 D44 0.06110 0.00146 -0.01526 0.00000 -0.01526 0.04584 D45 -0.00642 -0.00041 0.02069 0.00000 0.02069 0.01427 D46 -3.13063 -0.00083 0.01344 0.00000 0.01344 -3.11719 D47 -0.02793 0.00301 0.02075 0.00000 0.02075 -0.00718 D48 -3.08803 -0.00030 0.00719 0.00000 0.00719 -3.08084 D49 3.13091 0.00263 0.01363 0.00000 0.01363 -3.13864 D50 0.07081 -0.00069 0.00007 0.00000 0.00007 0.07088 D51 0.67798 -0.00300 -0.10587 0.00000 -0.10587 0.57211 D52 2.74026 -0.00277 -0.09472 0.00000 -0.09472 2.64554 D53 -1.37353 -0.00355 -0.09752 0.00000 -0.09752 -1.47105 D54 -2.54713 0.00098 -0.09234 0.00000 -0.09235 -2.63947 D55 -0.48484 0.00121 -0.08120 0.00000 -0.08120 -0.56604 D56 1.68455 0.00043 -0.08399 0.00000 -0.08399 1.60055 D57 -0.95890 0.00443 -0.03057 0.00000 -0.03056 -0.98945 D58 -3.03710 0.00410 -0.04007 0.00000 -0.04008 -3.07717 D59 1.15795 0.00422 -0.04265 0.00000 -0.04266 1.11530 D60 1.12071 -0.00143 -0.04063 0.00000 -0.04062 1.08009 D61 -0.95749 -0.00176 -0.05014 0.00000 -0.05014 -1.00763 D62 -3.04563 -0.00164 -0.05271 0.00000 -0.05272 -3.09835 D63 -3.13935 -0.00223 -0.03066 0.00000 -0.03065 3.11319 D64 1.06564 -0.00256 -0.04016 0.00000 -0.04017 1.02546 D65 -1.02250 -0.00244 -0.04274 0.00000 -0.04275 -1.06525 D66 -1.12113 0.00333 0.03298 0.00000 0.03298 -1.08815 D67 3.06466 0.00461 0.03471 0.00000 0.03471 3.09937 D68 0.95744 0.00488 0.04340 0.00000 0.04341 1.00085 D69 3.06658 -0.00296 0.04801 0.00000 0.04801 3.11459 D70 0.96918 -0.00167 0.04975 0.00000 0.04975 1.01893 D71 -1.13804 -0.00140 0.05844 0.00000 0.05845 -1.07959 D72 1.07686 -0.00125 0.02454 0.00000 0.02454 1.10140 D73 -1.02054 0.00004 0.02628 0.00000 0.02627 -0.99427 D74 -3.12776 0.00031 0.03497 0.00000 0.03497 -3.09279 D75 -0.93391 0.00174 -0.02194 0.00000 -0.02192 -0.95583 D76 -3.01582 0.00130 -0.02789 0.00000 -0.02789 -3.04370 D77 1.22574 -0.00013 -0.05412 0.00000 -0.05415 1.17159 D78 1.16700 0.00006 -0.02719 0.00000 -0.02716 1.13984 D79 -0.91491 -0.00039 -0.03313 0.00000 -0.03313 -0.94804 D80 -2.95654 -0.00181 -0.05936 0.00000 -0.05939 -3.01593 D81 -3.09965 0.00050 -0.01407 0.00000 -0.01405 -3.11370 D82 1.10163 0.00006 -0.02002 0.00000 -0.02002 1.08161 D83 -0.94000 -0.00137 -0.04625 0.00000 -0.04628 -0.98628 D84 -1.08364 -0.00060 -0.02745 0.00000 -0.02745 -1.11109 D85 3.11669 -0.00062 -0.03332 0.00000 -0.03333 3.08337 D86 1.00414 -0.00019 -0.02266 0.00000 -0.02265 0.98148 D87 3.13030 0.00050 -0.01073 0.00000 -0.01073 3.11957 D88 1.04745 0.00047 -0.01660 0.00000 -0.01661 1.03084 D89 -1.06511 0.00090 -0.00594 0.00000 -0.00594 -1.07104 D90 1.14018 -0.00049 -0.03434 0.00000 -0.03434 1.10584 D91 -0.94266 -0.00051 -0.04021 0.00000 -0.04022 -0.98288 D92 -3.05522 -0.00008 -0.02955 0.00000 -0.02955 -3.08477 D93 3.12207 -0.00343 -0.00201 0.00000 -0.00198 3.12009 D94 -0.01701 -0.00099 0.01223 0.00000 0.01225 -0.00476 D95 -0.00109 0.00250 -0.04771 0.00000 -0.04768 -0.04877 D96 -3.14017 0.00494 -0.03347 0.00000 -0.03345 3.10956 D97 -3.12087 0.00155 0.00248 0.00000 0.00249 -3.11838 D98 -0.11966 0.00002 0.06185 0.00000 0.06191 -0.05774 D99 0.00429 -0.00310 0.04349 0.00000 0.04346 0.04775 D100 3.00551 -0.00463 0.10286 0.00000 0.10289 3.10839 D101 3.13798 0.00032 0.02256 0.00000 0.02256 -3.12264 D102 -0.00227 -0.00017 0.02134 0.00000 0.02135 0.01908 D103 -0.00591 -0.00188 0.00946 0.00000 0.00947 0.00356 D104 3.13702 -0.00236 0.00824 0.00000 0.00826 -3.13790 D105 -0.12174 -0.00187 -0.02139 0.00000 -0.02138 -0.14312 D106 1.95435 -0.00489 -0.03547 0.00000 -0.03546 1.91889 D107 -2.21567 -0.00337 -0.00676 0.00000 -0.00676 -2.22243 D108 3.02229 0.00049 -0.00746 0.00000 -0.00747 3.01483 D109 -1.18480 -0.00254 -0.02154 0.00000 -0.02155 -1.20635 D110 0.92836 -0.00102 0.00716 0.00000 0.00716 0.93552 D111 3.13075 0.00030 0.01559 0.00000 0.01558 -3.13686 D112 0.00243 -0.00162 0.01009 0.00000 0.01008 0.01251 D113 -0.00948 -0.00019 0.01434 0.00000 0.01434 0.00486 D114 -3.13780 -0.00212 0.00884 0.00000 0.00885 -3.12896 D115 -3.11343 0.00180 -0.03449 0.00000 -0.03450 3.13526 D116 0.00088 0.00102 -0.01469 0.00000 -0.01470 -0.01382 D117 0.04140 -0.00011 -0.03996 0.00000 -0.03997 0.00143 D118 -3.12748 -0.00089 -0.02017 0.00000 -0.02017 3.13553 D119 -0.00426 0.00135 -0.01239 0.00000 -0.01239 -0.01664 D120 -3.01384 0.00275 -0.06720 0.00000 -0.06717 -3.08102 D121 3.11043 0.00052 0.00707 0.00000 0.00705 3.11748 D122 0.10084 0.00192 -0.04774 0.00000 -0.04773 0.05311 D123 0.46732 0.00055 -0.03971 0.00000 -0.03968 0.42764 D124 2.51484 0.00431 -0.02969 0.00000 -0.02967 2.48517 D125 -1.56460 0.00092 -0.04412 0.00000 -0.04410 -1.60869 D126 -2.81002 -0.00037 0.01644 0.00000 0.01642 -2.79360 D127 -0.76250 0.00340 0.02645 0.00000 0.02643 -0.73607 D128 1.44125 0.00000 0.01203 0.00000 0.01201 1.45325 D129 -1.01770 0.00055 0.01716 0.00000 0.01716 -1.00053 D130 -3.10351 0.00045 0.01268 0.00000 0.01267 -3.09084 D131 1.09957 -0.00002 0.00608 0.00000 0.00607 1.10564 D132 1.08106 -0.00166 -0.00574 0.00000 -0.00574 1.07532 D133 -1.00476 -0.00176 -0.01023 0.00000 -0.01023 -1.01499 D134 -3.08486 -0.00222 -0.01682 0.00000 -0.01683 -3.10169 D135 3.11544 0.00160 -0.00704 0.00000 -0.00703 3.10841 D136 1.02963 0.00150 -0.01152 0.00000 -0.01152 1.01811 D137 -1.05048 0.00104 -0.01812 0.00000 -0.01812 -1.06860 D138 -1.15796 0.00013 0.04075 0.00000 0.04077 -1.11719 D139 3.06434 -0.00060 0.02384 0.00000 0.02384 3.08818 D140 0.96950 -0.00132 0.02546 0.00000 0.02546 0.99496 D141 3.01105 0.00078 0.06247 0.00000 0.06248 3.07353 D142 0.95017 0.00005 0.04555 0.00000 0.04555 0.99571 D143 -1.14468 -0.00067 0.04718 0.00000 0.04717 -1.09751 D144 0.97851 0.00081 0.06208 0.00000 0.06208 1.04059 D145 -1.08238 0.00008 0.04516 0.00000 0.04515 -1.03722 D146 3.10597 -0.00063 0.04679 0.00000 0.04677 -3.13044 D147 -0.92700 -0.00023 -0.03677 0.00000 -0.03675 -0.96375 D148 -2.99329 -0.00137 -0.05075 0.00000 -0.05075 -3.04404 D149 1.22221 -0.00157 -0.06344 0.00000 -0.06346 1.15875 D150 1.15879 0.00167 -0.04453 0.00000 -0.04451 1.11428 D151 -0.90750 0.00053 -0.05851 0.00000 -0.05851 -0.96601 D152 -2.97519 0.00033 -0.07120 0.00000 -0.07121 -3.04640 D153 -3.11062 0.00134 -0.02460 0.00000 -0.02458 -3.13519 D154 1.10628 0.00019 -0.03858 0.00000 -0.03858 1.06770 D155 -0.96141 -0.00001 -0.05126 0.00000 -0.05128 -1.01269 D156 -1.11447 -0.00093 0.06963 0.00000 0.06963 -1.04484 D157 3.07759 -0.00104 0.06793 0.00000 0.06793 -3.13767 D158 0.97715 -0.00074 0.07209 0.00000 0.07209 1.04924 D159 3.11163 0.00063 0.08017 0.00000 0.08017 -3.09139 D160 1.02051 0.00051 0.07847 0.00000 0.07846 1.09898 D161 -1.07993 0.00082 0.08262 0.00000 0.08263 -0.99730 D162 1.11467 0.00049 0.05547 0.00000 0.05547 1.17014 D163 -0.97645 0.00037 0.05377 0.00000 0.05377 -0.92268 D164 -3.07689 0.00068 0.05793 0.00000 0.05793 -3.01895 D165 3.11462 0.00256 0.01815 0.00000 0.01814 3.13276 D166 -0.02822 0.00020 0.01332 0.00000 0.01332 -0.01490 D167 0.07053 -0.00008 0.02427 0.00000 0.02426 0.09479 D168 -3.07231 -0.00243 0.01944 0.00000 0.01944 -3.05288 D169 -3.09804 -0.00331 -0.02290 0.00000 -0.02290 -3.12095 D170 -0.00033 -0.00578 -0.03812 0.00000 -0.03813 -0.03846 D171 -0.05130 -0.00254 -0.02933 0.00000 -0.02933 -0.08062 D172 3.04642 -0.00501 -0.04455 0.00000 -0.04456 3.00186 D173 3.11113 -0.00030 -0.00188 0.00000 -0.00188 3.10925 D174 -0.04364 0.00234 0.00126 0.00000 0.00125 -0.04239 D175 -0.02929 0.00192 0.00262 0.00000 0.00262 -0.02666 D176 3.09913 0.00455 0.00576 0.00000 0.00575 3.10488 D177 0.32107 -0.00294 -0.11859 0.00000 -0.11859 0.20248 D178 2.34083 -0.00101 -0.09634 0.00000 -0.09634 2.24450 D179 -1.76982 -0.00209 -0.10178 0.00000 -0.10178 -1.87160 D180 -2.82175 -0.00525 -0.12334 0.00000 -0.12334 -2.94509 D181 -0.80199 -0.00332 -0.10108 0.00000 -0.10108 -0.90307 D182 1.37054 -0.00440 -0.10652 0.00000 -0.10652 1.26402 D183 -3.10185 -0.00210 -0.04481 0.00000 -0.04480 3.13653 D184 -0.00370 -0.00211 -0.02109 0.00000 -0.02109 -0.02478 D185 0.02640 0.00058 -0.04158 0.00000 -0.04158 -0.01517 D186 3.12455 0.00058 -0.01786 0.00000 -0.01786 3.10669 D187 -3.12711 0.00200 0.01956 0.00000 0.01956 -3.10755 D188 0.02390 -0.00077 0.01573 0.00000 0.01573 0.03963 D189 -0.02884 0.00198 0.04319 0.00000 0.04319 0.01435 D190 3.12218 -0.00079 0.03936 0.00000 0.03936 -3.12165 D191 0.00393 0.00318 0.00923 0.00000 0.00923 0.01316 D192 -3.09555 0.00523 0.02443 0.00000 0.02442 -3.07113 D193 -3.12831 0.00045 0.00547 0.00000 0.00548 -3.12283 D194 0.05540 0.00250 0.02067 0.00000 0.02067 0.07607 D195 0.73070 -0.00432 -0.03937 0.00000 -0.03938 0.69132 D196 2.77562 -0.00147 -0.00797 0.00000 -0.00797 2.76764 D197 -1.32993 -0.00793 -0.03200 0.00000 -0.03201 -1.36194 D198 -2.45407 -0.00676 -0.05519 0.00000 -0.05519 -2.50927 D199 -0.40916 -0.00391 -0.02379 0.00000 -0.02378 -0.43294 D200 1.76848 -0.01037 -0.04783 0.00000 -0.04782 1.72066 D201 -0.94956 -0.00032 -0.00735 0.00000 -0.00734 -0.95690 D202 -3.03209 -0.00053 -0.01502 0.00000 -0.01502 -3.04711 D203 1.16917 -0.00066 -0.02103 0.00000 -0.02104 1.14813 D204 1.12935 -0.00013 -0.01125 0.00000 -0.01123 1.11812 D205 -0.95319 -0.00034 -0.01891 0.00000 -0.01890 -0.97209 D206 -3.03511 -0.00047 -0.02492 0.00000 -0.02492 -3.06003 D207 -3.14099 0.00119 0.00440 0.00000 0.00440 -3.13659 D208 1.05966 0.00098 -0.00327 0.00000 -0.00328 1.05638 D209 -1.02227 0.00084 -0.00928 0.00000 -0.00930 -1.03156 D210 -1.13000 -0.00115 -0.02487 0.00000 -0.02487 -1.15487 D211 3.06149 -0.00104 -0.02530 0.00000 -0.02530 3.03619 D212 0.95233 -0.00145 -0.01660 0.00000 -0.01660 0.93573 D213 3.04249 0.00103 -0.00194 0.00000 -0.00193 3.04056 D214 0.95080 0.00114 -0.00237 0.00000 -0.00237 0.94843 D215 -1.15837 0.00073 0.00633 0.00000 0.00633 -1.15203 D216 1.07230 -0.00046 -0.03968 0.00000 -0.03968 1.03262 D217 -1.01939 -0.00034 -0.04011 0.00000 -0.04011 -1.05950 D218 -3.12855 -0.00075 -0.03141 0.00000 -0.03141 3.12322 D219 -0.91325 -0.00209 -0.00797 0.00000 -0.00794 -0.92119 D220 -3.00710 -0.00187 -0.00924 0.00000 -0.00924 -3.01634 D221 1.23188 -0.00308 -0.03189 0.00000 -0.03191 1.19996 D222 1.16872 -0.00027 0.00526 0.00000 0.00527 1.17400 D223 -0.92513 -0.00005 0.00398 0.00000 0.00398 -0.92115 D224 -2.96934 -0.00126 -0.01867 0.00000 -0.01870 -2.98804 D225 -3.09147 0.00320 0.01644 0.00000 0.01646 -3.07501 D226 1.09787 0.00342 0.01516 0.00000 0.01517 1.11303 D227 -0.94634 0.00220 -0.00749 0.00000 -0.00751 -0.95385 D228 -1.09100 -0.00124 -0.04682 0.00000 -0.04681 -1.13781 D229 3.12161 -0.00156 -0.05888 0.00000 -0.05888 3.06273 D230 1.00207 -0.00265 -0.04498 0.00000 -0.04496 0.95711 D231 3.12296 -0.00020 -0.03503 0.00000 -0.03503 3.08793 D232 1.05238 -0.00052 -0.04709 0.00000 -0.04710 1.00528 D233 -1.06716 -0.00161 -0.03319 0.00000 -0.03318 -1.10034 D234 1.13274 0.00060 -0.06167 0.00000 -0.06168 1.07106 D235 -0.93784 0.00029 -0.07374 0.00000 -0.07375 -1.01159 D236 -3.05738 -0.00080 -0.05983 0.00000 -0.05983 -3.11721 D237 3.05407 0.00708 0.14324 0.00000 0.14325 -3.08586 D238 -0.10110 0.00693 0.20759 0.00000 0.20763 0.10653 D239 -0.04283 0.00090 0.01130 0.00000 0.01129 -0.03154 D240 3.08518 0.00075 0.07565 0.00000 0.07567 -3.12233 D241 -2.99895 -0.00840 -0.16771 0.00000 -0.16768 3.11656 D242 0.05707 -0.00723 -0.14950 0.00000 -0.14948 -0.09240 D243 0.10270 -0.00449 -0.04936 0.00000 -0.04937 0.05333 D244 -3.12447 -0.00332 -0.03115 0.00000 -0.03117 3.12755 D245 -3.13951 0.00014 0.00761 0.00000 0.00762 -3.13189 D246 -0.02958 0.00178 0.02668 0.00000 0.02667 -0.00291 D247 0.01448 0.00034 -0.05174 0.00000 -0.05169 -0.03721 D248 3.12440 0.00198 -0.03267 0.00000 -0.03263 3.09177 D249 -0.11398 0.00154 -0.09793 0.00000 -0.09793 -0.21191 D250 1.95315 0.00139 -0.11037 0.00000 -0.11038 1.84277 D251 -2.17112 0.00001 -0.11847 0.00000 -0.11848 -2.28960 D252 3.01441 0.00143 -0.03522 0.00000 -0.03521 2.97921 D253 -1.20164 0.00128 -0.04766 0.00000 -0.04766 -1.24930 D254 0.95727 -0.00009 -0.05576 0.00000 -0.05575 0.90151 D255 -3.11830 -0.00101 -0.01696 0.00000 -0.01696 -3.13526 D256 0.04192 -0.00120 -0.02618 0.00000 -0.02617 0.01576 D257 -0.00917 0.00074 0.00272 0.00000 0.00274 -0.00643 D258 -3.13213 0.00055 -0.00650 0.00000 -0.00646 -3.13860 D259 3.13357 0.00048 0.00022 0.00000 0.00022 3.13379 D260 0.01999 -0.00159 -0.01305 0.00000 -0.01304 0.00695 D261 0.01057 0.00030 -0.00898 0.00000 -0.00897 0.00160 D262 -3.10300 -0.00178 -0.02225 0.00000 -0.02224 -3.12524 D263 -0.09271 0.00450 0.05095 0.00000 0.05095 -0.04176 D264 3.13130 0.00115 0.03267 0.00000 0.03266 -3.11922 D265 3.07661 0.00251 0.03792 0.00000 0.03794 3.11454 D266 0.01744 -0.00084 0.01964 0.00000 0.01964 0.03708 D267 0.69545 -0.00508 -0.25285 0.00000 -0.25284 0.44260 D268 2.74496 -0.00467 -0.23325 0.00000 -0.23324 2.51171 D269 -1.33100 -0.01261 -0.25894 0.00000 -0.25894 -1.58993 D270 -2.53032 -0.00340 -0.23489 0.00000 -0.23490 -2.76522 D271 -0.48081 -0.00298 -0.21529 0.00000 -0.21530 -0.69611 D272 1.72642 -0.01092 -0.24099 0.00000 -0.24099 1.48543 D273 -0.96825 0.00045 0.02553 0.00000 0.02553 -0.94273 D274 -3.06537 0.00044 0.02755 0.00000 0.02755 -3.03782 D275 1.12942 0.00060 0.02376 0.00000 0.02375 1.15318 D276 1.11710 -0.00055 0.00588 0.00000 0.00588 1.12299 D277 -0.98002 -0.00057 0.00790 0.00000 0.00790 -0.97211 D278 -3.06840 -0.00040 0.00411 0.00000 0.00411 -3.06429 D279 3.12801 0.00009 0.02649 0.00000 0.02649 -3.12868 D280 1.03089 0.00008 0.02851 0.00000 0.02851 1.05940 D281 -1.05749 0.00025 0.02472 0.00000 0.02471 -1.03278 D282 -1.17206 0.00058 -0.00450 0.00000 -0.00449 -1.17655 D283 3.04985 -0.00033 -0.01925 0.00000 -0.01925 3.03060 D284 0.96168 -0.00050 -0.02125 0.00000 -0.02127 0.94042 D285 3.02363 0.00069 -0.01015 0.00000 -0.01013 3.01350 D286 0.96236 -0.00022 -0.02489 0.00000 -0.02489 0.93747 D287 -1.12581 -0.00039 -0.02690 0.00000 -0.02690 -1.15272 D288 0.99904 0.00086 -0.02278 0.00000 -0.02277 0.97628 D289 -1.06223 -0.00005 -0.03752 0.00000 -0.03752 -1.09975 D290 3.13279 -0.00022 -0.03953 0.00000 -0.03954 3.09325 D291 -0.86873 0.00186 -0.04030 0.00000 -0.04029 -0.90902 D292 -2.94917 0.00178 -0.04570 0.00000 -0.04570 -2.99487 D293 1.26908 0.00134 -0.05904 0.00000 -0.05905 1.21003 D294 1.21726 -0.00065 -0.03945 0.00000 -0.03944 1.17782 D295 -0.86318 -0.00073 -0.04484 0.00000 -0.04485 -0.90803 D296 -2.92811 -0.00117 -0.05819 0.00000 -0.05820 -2.98632 D297 -3.05492 -0.00094 -0.01876 0.00000 -0.01874 -3.07366 D298 1.14782 -0.00102 -0.02415 0.00000 -0.02415 1.12367 D299 -0.91711 -0.00146 -0.03750 0.00000 -0.03751 -0.95461 D300 -1.08673 0.00064 0.03157 0.00000 0.03158 -1.05515 D301 3.10372 0.00092 0.03103 0.00000 0.03104 3.13476 D302 1.00869 0.00106 0.03028 0.00000 0.03028 1.03898 D303 3.14043 -0.00182 0.03926 0.00000 0.03926 -3.10349 D304 1.04769 -0.00154 0.03872 0.00000 0.03872 1.08642 D305 -1.04733 -0.00140 0.03797 0.00000 0.03797 -1.00936 D306 1.13964 0.00014 0.01207 0.00000 0.01207 1.15171 D307 -0.95310 0.00042 0.01153 0.00000 0.01153 -0.94157 D308 -3.04812 0.00056 0.01078 0.00000 0.01077 -3.03735 Item Value Threshold Converged? Maximum Force 0.064303 0.000450 NO RMS Force 0.007435 0.000300 NO Maximum Displacement 2.415890 0.001800 NO RMS Displacement 0.434568 0.001200 NO Predicted change in Energy=-6.689219D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 18:20:07 2017, MaxMem= 2147483648 cpu: 134.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.36D-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 0.034386 -0.027126 -1.142322 2 33 0 -1.814252 -0.141198 0.852553 3 33 0 1.852441 0.142153 0.876915 4 6 0 -3.528290 -0.952718 0.203290 5 6 0 -3.544942 -2.153442 -0.547261 6 6 0 -4.781592 -2.696517 -0.933109 7 1 0 -4.795669 -3.600206 -1.538384 8 6 0 -5.982338 -2.111195 -0.542889 9 1 0 -6.931385 -2.547829 -0.847291 10 6 0 -5.959537 -0.973568 0.264108 11 1 0 -6.897533 -0.536603 0.596018 12 6 0 -4.751322 -0.377922 0.644050 13 6 0 -2.284254 -2.904201 -0.973263 14 1 0 -1.425674 -2.483090 -0.439068 15 6 0 -2.334312 -4.394067 -0.585661 16 1 0 -2.492246 -4.512540 0.493659 17 1 0 -1.384346 -4.874600 -0.851747 18 1 0 -3.142991 -4.922288 -1.108093 19 6 0 -2.021969 -2.746753 -2.482567 20 1 0 -2.847447 -3.181567 -3.063487 21 1 0 -1.089578 -3.256021 -2.764859 22 1 0 -1.934830 -1.688608 -2.762958 23 6 0 -4.787955 0.817765 1.594150 24 1 0 -3.917555 1.450949 1.390683 25 6 0 -6.021523 1.723863 1.450982 26 1 0 -6.152677 2.080288 0.421619 27 1 0 -5.899510 2.599022 2.103099 28 1 0 -6.944629 1.214261 1.759518 29 6 0 -4.669899 0.311282 3.047463 30 1 0 -5.539158 -0.312330 3.299896 31 1 0 -4.633885 1.156078 3.750498 32 1 0 -3.761805 -0.290334 3.179228 33 6 0 -1.854724 1.756861 0.090011 34 6 0 -2.411150 2.135702 -1.172594 35 6 0 -2.387079 3.489970 -1.548978 36 1 0 -2.827518 3.774103 -2.501717 37 6 0 -1.817800 4.462252 -0.736861 38 1 0 -1.814607 5.505247 -1.046938 39 6 0 -1.240658 4.088941 0.477737 40 1 0 -0.789887 4.848167 1.110792 41 6 0 -1.237538 2.757713 0.902966 42 6 0 -3.062942 1.167574 -2.159027 43 1 0 -2.900466 0.144862 -1.810061 44 6 0 -4.583653 1.397698 -2.230905 45 1 0 -5.046153 1.294291 -1.246852 46 1 0 -5.045738 0.662367 -2.903224 47 1 0 -4.799468 2.404129 -2.617541 48 6 0 -2.464202 1.276610 -3.576026 49 1 0 -2.652822 2.263648 -4.018696 50 1 0 -2.928220 0.524459 -4.228913 51 1 0 -1.379407 1.107230 -3.570962 52 6 0 -0.656990 2.451140 2.280334 53 1 0 -0.400199 1.387532 2.315100 54 6 0 0.637365 3.214610 2.595153 55 1 0 1.398708 3.042933 1.825812 56 1 0 1.037887 2.862841 3.555039 57 1 0 0.473674 4.297586 2.681326 58 6 0 -1.731662 2.699210 3.357205 59 1 0 -2.065348 3.746416 3.332258 60 1 0 -1.330510 2.487256 4.358592 61 1 0 -2.603151 2.054781 3.189761 62 6 0 3.548702 0.972356 0.195016 63 6 0 3.525082 2.162819 -0.572509 64 6 0 4.739734 2.710577 -1.017645 65 1 0 4.719697 3.607570 -1.632493 66 6 0 5.959607 2.135414 -0.677441 67 1 0 6.891314 2.569481 -1.034414 68 6 0 5.980232 1.009219 0.146198 69 1 0 6.935037 0.580065 0.437089 70 6 0 4.795371 0.418893 0.598641 71 6 0 2.243104 2.898607 -0.960978 72 1 0 1.405713 2.484775 -0.388531 73 6 0 2.298437 4.395676 -0.603643 74 1 0 2.531367 4.538889 0.458638 75 1 0 1.325311 4.859116 -0.811249 76 1 0 3.060317 4.922331 -1.193894 77 6 0 1.922019 2.721016 -2.457313 78 1 0 2.686046 3.213773 -3.075115 79 1 0 0.944400 3.165575 -2.691609 80 1 0 1.895827 1.660439 -2.739098 81 6 0 4.880442 -0.754248 1.572141 82 1 0 4.075929 -1.461911 1.334323 83 6 0 6.193746 -1.549638 1.510752 84 1 0 6.433148 -1.879658 0.491731 85 1 0 6.104415 -2.438335 2.149150 86 1 0 7.041937 -0.960335 1.886369 87 6 0 4.657932 -0.242397 3.013446 88 1 0 5.481313 0.427672 3.298755 89 1 0 4.635214 -1.082577 3.722439 90 1 0 3.714921 0.310648 3.101531 91 6 0 1.850262 -1.771073 0.144929 92 6 0 2.361011 -2.180561 -1.130457 93 6 0 2.228435 -3.523066 -1.523769 94 1 0 2.627601 -3.824000 -2.488984 95 6 0 1.617560 -4.463910 -0.705454 96 1 0 1.530427 -5.499762 -1.026739 97 6 0 1.105612 -4.065717 0.529703 98 1 0 0.621191 -4.799503 1.167115 99 6 0 1.185624 -2.737978 0.960847 100 6 0 3.109598 -1.262698 -2.088828 101 1 0 2.995997 -0.231483 -1.747635 102 6 0 4.613382 -1.598733 -2.073258 103 1 0 5.012715 -1.573186 -1.057197 104 1 0 5.172783 -0.874167 -2.679662 105 1 0 4.779732 -2.604410 -2.485730 106 6 0 2.576661 -1.325951 -3.531889 107 1 0 2.773085 -2.301807 -3.996507 108 1 0 3.080863 -0.562569 -4.140105 109 1 0 1.495149 -1.138464 -3.567890 110 6 0 0.623778 -2.403297 2.341076 111 1 0 0.404552 -1.331346 2.375972 112 6 0 -0.688076 -3.133239 2.668031 113 1 0 -1.430666 -2.993867 1.873809 114 1 0 -1.105512 -2.732779 3.601283 115 1 0 -0.535056 -4.211800 2.811140 116 6 0 1.697912 -2.680256 3.412251 117 1 0 1.989021 -3.740195 3.398602 118 1 0 1.314785 -2.438616 4.413940 119 1 0 2.592842 -2.072950 3.227561 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759962 0.0452724 0.0393751 Leave Link 202 at Wed Mar 8 18:20:08 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9644.4659473937 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= -0.3549254692 Hartrees. Nuclear repulsion after empirical dispersion term = 9644.1110219246 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 18:20:08 2017, MaxMem= 2147483648 cpu: 0.8 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136062 LenP2D= 282952. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.90D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.80D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.6647602542 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= 1467 1474 1479 1488 1493 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 18:30:22 2017, MaxMem= 2147483648 cpu: 3370.2 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 18:30:23 2017, MaxMem= 2147483648 cpu: 4.5 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000380 -0.000319 0.000811 Ang= -0.11 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999642 0.024681 0.004174 -0.009442 Ang= 3.07 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 9.16D-02 Max alpha theta= 10.452 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 8 18:30:44 2017, MaxMem= 2147483648 cpu: 114.0 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.65983029838 DIIS: error= 1.69D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65983029838 IErMin= 1 ErrMin= 1.69D-04 ErrMax= 1.69D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-04 BMatP= 2.08D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.69D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 419.658 Goal= None Shift= 0.000 RMSDP=3.47D-05 MaxDP=6.82D-03 OVMax= 2.45D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.47D-05 CP: 1.00D+00 E= -6346.66000524806 Delta-E= -0.000174949688 Rises=F Damp=F DIIS: error= 4.10D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66000524806 IErMin= 2 ErrMin= 4.10D-05 ErrMax= 4.10D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-05 BMatP= 2.08D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.878D-01 0.912D+00 Coeff: 0.878D-01 0.912D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=8.64D-06 MaxDP=1.56D-03 DE=-1.75D-04 OVMax= 2.12D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 8.59D-06 CP: 1.00D+00 9.90D-01 E= -6346.65996929188 Delta-E= 0.000035956187 Rises=F Damp=F DIIS: error= 8.75D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66000524806 IErMin= 2 ErrMin= 4.10D-05 ErrMax= 8.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.52D-05 BMatP= 1.38D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.471D-02 0.645D+00 0.350D+00 Coeff: 0.471D-02 0.645D+00 0.350D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=5.83D-06 MaxDP=8.42D-04 DE= 3.60D-05 OVMax= 1.62D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -6346.66059733749 Delta-E= -0.000628045615 Rises=F Damp=F DIIS: error= 3.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66059733749 IErMin= 1 ErrMin= 3.42D-05 ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.11D-05 BMatP= 1.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=5.83D-06 MaxDP=8.42D-04 DE=-6.28D-04 OVMax= 2.07D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -6346.66058416848 Delta-E= 0.000013169009 Rises=F Damp=F DIIS: error= 9.62D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.66059733749 IErMin= 1 ErrMin= 3.42D-05 ErrMax= 9.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.20D-05 BMatP= 1.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.615D+00 0.385D+00 Coeff: 0.615D+00 0.385D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=5.84D-06 MaxDP=8.45D-04 DE= 1.32D-05 OVMax= 1.94D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.71D-06 CP: 1.00D+00 9.50D-01 E= -6346.66060002873 Delta-E= -0.000015860245 Rises=F Damp=F DIIS: error= 5.38D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.66060002873 IErMin= 1 ErrMin= 3.42D-05 ErrMax= 5.38D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.27D-06 BMatP= 1.11D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.476D-01 0.369D+00 0.584D+00 Coeff: 0.476D-01 0.369D+00 0.584D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.44D-06 MaxDP=2.45D-04 DE=-1.59D-05 OVMax= 7.43D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.60D-06 CP: 1.00D+00 9.66D-01 6.84D-01 E= -6346.66060902849 Delta-E= -0.000008999765 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66060902849 IErMin= 4 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.22D-07 BMatP= 8.27D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.319D-02 0.226D+00 0.394D+00 0.383D+00 Coeff: -0.319D-02 0.226D+00 0.394D+00 0.383D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=6.19D-07 MaxDP=7.71D-05 DE=-9.00D-06 OVMax= 2.33D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.54D-07 CP: 1.00D+00 9.70D-01 7.04D-01 7.53D-01 E= -6346.66060972366 Delta-E= -0.000000695165 Rises=F Damp=F DIIS: error= 5.37D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66060972366 IErMin= 5 ErrMin= 5.37D-06 ErrMax= 5.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.64D-08 BMatP= 7.22D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.530D-02 0.138D+00 0.245D+00 0.277D+00 0.344D+00 Coeff: -0.530D-02 0.138D+00 0.245D+00 0.277D+00 0.344D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=2.56D-07 MaxDP=5.63D-05 DE=-6.95D-07 OVMax= 8.16D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.59D-07 CP: 1.00D+00 9.72D-01 6.88D-01 7.15D-01 6.46D-01 E= -6346.66060980620 Delta-E= -0.000000082540 Rises=F Damp=F DIIS: error= 1.27D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.66060980620 IErMin= 6 ErrMin= 1.27D-06 ErrMax= 1.27D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.71D-09 BMatP= 7.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.258D-02 0.503D-01 0.896D-01 0.109D+00 0.219D+00 0.535D+00 Coeff: -0.258D-02 0.503D-01 0.896D-01 0.109D+00 0.219D+00 0.535D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=8.87D-08 MaxDP=2.22D-05 DE=-8.25D-08 OVMax= 1.97D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.12D-08 CP: 1.00D+00 9.73D-01 6.86D-01 6.87D-01 6.53D-01 CP: 7.60D-01 E= -6346.66060981066 Delta-E= -0.000000004458 Rises=F Damp=F DIIS: error= 6.06D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66060981066 IErMin= 7 ErrMin= 6.06D-07 ErrMax= 6.06D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-09 BMatP= 4.71D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.123D-02 0.205D-01 0.366D-01 0.457D-01 0.116D+00 0.385D+00 Coeff-Com: 0.398D+00 Coeff: -0.123D-02 0.205D-01 0.366D-01 0.457D-01 0.116D+00 0.385D+00 Coeff: 0.398D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.74D-08 MaxDP=4.49D-06 DE=-4.46D-09 OVMax= 1.15D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.64D-08 CP: 1.00D+00 9.73D-01 6.86D-01 6.84D-01 6.45D-01 CP: 8.19D-01 6.18D-01 E= -6346.66060981243 Delta-E= -0.000000001772 Rises=F Damp=F DIIS: error= 3.11D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.66060981243 IErMin= 8 ErrMin= 3.11D-07 ErrMax= 3.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.59D-10 BMatP= 1.24D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.492D-03 0.672D-02 0.120D-01 0.153D-01 0.478D-01 0.195D+00 Coeff-Com: 0.311D+00 0.412D+00 Coeff: -0.492D-03 0.672D-02 0.120D-01 0.153D-01 0.478D-01 0.195D+00 Coeff: 0.311D+00 0.412D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.41D-08 MaxDP=1.57D-06 DE=-1.77D-09 OVMax= 4.60D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.95D-09 CP: 1.00D+00 9.73D-01 6.87D-01 6.86D-01 6.46D-01 CP: 7.99D-01 6.96D-01 6.70D-01 E= -6346.66060981283 Delta-E= -0.000000000404 Rises=F Damp=F DIIS: error= 5.32D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.66060981283 IErMin= 9 ErrMin= 5.32D-08 ErrMax= 5.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-11 BMatP= 2.59D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.171D-03 0.194D-02 0.345D-02 0.466D-02 0.173D-01 0.803D-01 Coeff-Com: 0.153D+00 0.263D+00 0.477D+00 Coeff: -0.171D-03 0.194D-02 0.345D-02 0.466D-02 0.173D-01 0.803D-01 Coeff: 0.153D+00 0.263D+00 0.477D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=4.92D-09 MaxDP=1.15D-06 DE=-4.04D-10 OVMax= 1.35D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 3.47D-09 CP: 1.00D+00 9.73D-01 6.87D-01 6.87D-01 6.47D-01 CP: 8.00D-01 6.78D-01 6.83D-01 7.43D-01 E= -6346.66060981221 Delta-E= 0.000000000626 Rises=F Damp=F DIIS: error= 2.80D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -6346.66060981283 IErMin=10 ErrMin= 2.80D-08 ErrMax= 2.80D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.38D-12 BMatP= 1.81D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.486D-04 0.333D-03 0.596D-03 0.952D-03 0.508D-02 0.280D-01 Coeff-Com: 0.635D-01 0.125D+00 0.329D+00 0.447D+00 Coeff: -0.486D-04 0.333D-03 0.596D-03 0.952D-03 0.508D-02 0.280D-01 Coeff: 0.635D-01 0.125D+00 0.329D+00 0.447D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.84D-09 MaxDP=3.36D-07 DE= 6.26D-10 OVMax= 6.72D-07 SCF Done: E(RB97D) = -6346.66060981 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0026 KE= 6.329979556879D+03 PE=-3.433088984510D+04 EE= 1.201013865649D+04 Leave Link 502 at Wed Mar 8 18:41:58 2017, MaxMem= 2147483648 cpu: 3746.3 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 136062 LenP2D= 282952. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 18:42:08 2017, MaxMem= 2147483648 cpu: 56.0 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 18:42:08 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 18:43:51 2017, MaxMem= 2147483648 cpu: 577.1 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 4.95442083D-02-4.10666012D-02-5.15813935D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000559005 -0.000061637 0.002319337 2 33 0.000274340 -0.000051485 -0.001531089 3 33 -0.000196710 -0.000524392 -0.000706802 4 6 0.000574553 0.000632618 -0.000298159 5 6 -0.000012933 -0.000413049 0.000451080 6 6 -0.000324605 0.000556627 0.000522489 7 1 -0.000000172 -0.000506434 -0.000184369 8 6 0.000494431 0.000965550 0.000311042 9 1 -0.000251849 -0.000577265 -0.000031927 10 6 0.000580507 -0.001226617 -0.001011833 11 1 -0.000252997 -0.000635063 -0.000128383 12 6 -0.000003876 0.000080695 0.000253090 13 6 0.000138610 -0.000028270 0.000351236 14 1 -0.000262277 -0.000567184 0.000258084 15 6 0.000646692 -0.000920710 0.000361854 16 1 -0.000154074 -0.000016622 -0.000111387 17 1 -0.000074845 0.000145792 -0.000019070 18 1 0.000080258 0.000234126 -0.000251898 19 6 -0.000086962 0.000025561 -0.001226270 20 1 0.000061505 -0.000052977 0.000264385 21 1 -0.000138313 0.000164768 0.000192746 22 1 -0.000006023 -0.000402692 0.000134690 23 6 -0.000111135 0.000820188 -0.000091280 24 1 -0.000350002 -0.000610236 0.000021825 25 6 -0.001650432 0.000880580 0.000612206 26 1 0.000324278 -0.000206083 0.000056251 27 1 -0.000020450 -0.000021159 -0.000165696 28 1 0.000218118 0.000270707 0.000074296 29 6 -0.000175421 -0.000334216 0.001197820 30 1 0.000053344 0.000006579 -0.000191844 31 1 0.000045302 -0.000326704 -0.000187525 32 1 -0.000382764 -0.000001469 0.000005777 33 6 -0.000298052 -0.000174015 0.000303912 34 6 0.000452665 -0.000073485 0.000357841 35 6 0.000206912 0.000626671 0.000865622 36 1 -0.000432413 0.000155514 -0.000360036 37 6 0.000451009 -0.000398277 0.000456953 38 1 -0.000287542 0.000371355 -0.000409926 39 6 -0.000298703 -0.000554628 -0.001382250 40 1 -0.000367806 0.000358089 -0.000378291 41 6 -0.000280428 -0.000418927 0.000048720 42 6 0.000343324 0.000382511 -0.000258608 43 1 -0.000458679 0.000594291 -0.000087586 44 6 -0.001172833 -0.000586972 0.000074007 45 1 -0.000037881 0.000095022 -0.000066668 46 1 0.000146277 0.000130703 0.000039944 47 1 0.000325836 0.000034577 0.000123874 48 6 0.000751938 -0.000524387 -0.001226208 49 1 0.000007900 -0.000229454 0.000252258 50 1 0.000128017 0.000103740 0.000158931 51 1 -0.000182028 0.000173973 0.000173431 52 6 0.000983580 -0.000562868 0.000246588 53 1 -0.000183505 0.000275237 0.000152512 54 6 0.000781219 0.001670596 0.000774991 55 1 -0.000115624 -0.000188315 -0.000257189 56 1 0.000073320 0.000072942 -0.000097994 57 1 0.000138482 -0.000207713 0.000367373 58 6 -0.000840550 -0.000113930 0.000460618 59 1 0.000245448 0.000146442 -0.000024881 60 1 0.000196509 -0.000241400 -0.000205014 61 1 0.000340498 0.000788635 -0.000342612 62 6 -0.000079106 -0.001047428 -0.000527367 63 6 -0.000465873 0.000253467 -0.000155765 64 6 0.000218869 0.000044646 0.000956087 65 1 0.000082878 0.000253439 -0.000462074 66 6 -0.000314874 -0.000767475 0.000608323 67 1 0.000278327 0.000459006 -0.000392070 68 6 -0.000685539 0.000988573 -0.001693946 69 1 -0.000007725 0.000627979 -0.000733175 70 6 -0.000186971 -0.000216050 -0.000076898 71 6 -0.000301984 0.000054275 0.000127618 72 1 0.000743643 0.000202912 -0.000085295 73 6 -0.000866310 0.001021731 -0.000395052 74 1 0.000102441 -0.000100709 0.000140061 75 1 0.000171250 -0.000189397 0.000078281 76 1 -0.000164964 -0.000190262 0.000088309 77 6 0.000091695 -0.000386715 -0.001051859 78 1 0.000109215 0.000189779 0.000224724 79 1 0.000118895 0.000089226 0.000023705 80 1 0.000103168 0.000413383 -0.000352986 81 6 -0.000336670 -0.001260724 0.000562450 82 1 -0.000346965 0.000155338 -0.000170097 83 6 0.001988043 -0.000473035 0.001665578 84 1 -0.000355080 0.000103840 0.000188272 85 1 0.000176481 -0.000040851 -0.000089103 86 1 -0.000158374 -0.000294444 0.000161701 87 6 0.000347108 0.000837815 0.000842621 88 1 -0.000143398 -0.000056246 -0.000166588 89 1 0.000075172 0.000104716 -0.000375197 90 1 0.000439918 -0.000021022 0.000197120 91 6 0.000401846 0.000729527 -0.001202709 92 6 -0.000060641 0.000350187 0.001287436 93 6 0.000349722 -0.000418426 0.001460170 94 1 0.000397994 -0.000499968 -0.000197969 95 6 -0.000298214 0.000922176 -0.000286704 96 1 0.000428651 -0.000484805 0.000061859 97 6 -0.000638103 -0.000267393 -0.001361126 98 1 0.000351882 -0.000595611 0.000008767 99 6 0.000081636 -0.000174553 0.000991107 100 6 -0.000339277 0.000944324 -0.000203319 101 1 0.000376399 0.000276942 0.000555960 102 6 0.000889814 0.000314713 -0.000576489 103 1 -0.000280225 0.000010535 0.000069160 104 1 -0.000143988 -0.000177327 -0.000034690 105 1 -0.000274135 0.000098602 -0.000013720 106 6 -0.000174516 -0.000559869 -0.001952817 107 1 -0.000265932 0.000131241 0.000276438 108 1 -0.000038558 -0.000082859 0.000020505 109 1 0.000349819 0.000061201 -0.000095400 110 6 0.000590839 0.000685003 0.000173964 111 1 -0.000234345 -0.000849673 -0.000046140 112 6 -0.001126213 -0.000362771 0.001256937 113 1 0.000010579 -0.000001552 -0.000141375 114 1 0.000085798 0.000105082 -0.000238302 115 1 -0.000226001 0.000220522 0.000048780 116 6 0.000796340 0.000636263 0.000154736 117 1 -0.000185851 -0.000138504 0.000050279 118 1 -0.000119231 -0.000006360 -0.000271284 119 1 -0.000433349 -0.000627862 0.000057572 ------------------------------------------------------------------- Cartesian Forces: Max 0.002319337 RMS 0.000525752 Leave Link 716 at Wed Mar 8 18:43:51 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/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 0.003879415 RMS 0.000639253 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 = .63925D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 8 10 12 11 14 13 16 15 17 18 20 ITU= 0 -1 0 0 -1 0 -1 0 -1 1 0 -1 0 -1 0 -1 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00274 0.00277 0.00281 0.00294 Eigenvalues --- 0.00307 0.00313 0.00319 0.00345 0.00387 Eigenvalues --- 0.00390 0.00393 0.00402 0.00406 0.00407 Eigenvalues --- 0.00409 0.00426 0.00448 0.00453 0.00458 Eigenvalues --- 0.00494 0.00505 0.00540 0.00575 0.00711 Eigenvalues --- 0.01039 0.01135 0.01177 0.01309 0.01333 Eigenvalues --- 0.01362 0.01373 0.01388 0.01422 0.01437 Eigenvalues --- 0.01465 0.01641 0.01717 0.01958 0.01965 Eigenvalues --- 0.02073 0.02125 0.02137 0.02169 0.02275 Eigenvalues --- 0.02281 0.02288 0.02303 0.02327 0.02346 Eigenvalues --- 0.02353 0.02357 0.02380 0.02388 0.02397 Eigenvalues --- 0.02400 0.02427 0.02451 0.02464 0.02477 Eigenvalues --- 0.02610 0.03450 0.03670 0.03708 0.03744 Eigenvalues --- 0.03773 0.03823 0.03908 0.04063 0.04173 Eigenvalues --- 0.04776 0.04899 0.04943 0.04972 0.04980 Eigenvalues --- 0.04989 0.04997 0.05069 0.05200 0.05259 Eigenvalues --- 0.05302 0.05364 0.05386 0.05417 0.05428 Eigenvalues --- 0.05432 0.05443 0.05451 0.05474 0.05487 Eigenvalues --- 0.05498 0.05509 0.05515 0.05517 0.05555 Eigenvalues --- 0.05587 0.05593 0.05607 0.05610 0.05614 Eigenvalues --- 0.05621 0.05628 0.05636 0.05644 0.05645 Eigenvalues --- 0.05650 0.05655 0.05662 0.05690 0.05707 Eigenvalues --- 0.05709 0.05716 0.05720 0.05730 0.05736 Eigenvalues --- 0.05740 0.05748 0.05782 0.06581 0.06733 Eigenvalues --- 0.07785 0.08593 0.09489 0.10147 0.11323 Eigenvalues --- 0.11660 0.13282 0.13895 0.14294 0.14542 Eigenvalues --- 0.14877 0.15531 0.15710 0.15870 0.15991 Eigenvalues --- 0.15996 0.15997 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 0.16002 0.16002 0.16008 Eigenvalues --- 0.16015 0.16027 0.16058 0.16075 0.16238 Eigenvalues --- 0.16323 0.16476 0.16621 0.16725 0.16782 Eigenvalues --- 0.16863 0.17436 0.17769 0.18064 0.18237 Eigenvalues --- 0.18325 0.18403 0.18474 0.18500 0.18710 Eigenvalues --- 0.19034 0.19468 0.21570 0.22040 0.22094 Eigenvalues --- 0.22138 0.22442 0.23042 0.23420 0.23459 Eigenvalues --- 0.23474 0.23637 0.24267 0.24690 0.24800 Eigenvalues --- 0.24856 0.24862 0.24876 0.24917 0.24945 Eigenvalues --- 0.24952 0.24970 0.26009 0.28341 0.28768 Eigenvalues --- 0.28798 0.28821 0.28963 0.29015 0.29045 Eigenvalues --- 0.29244 0.29499 0.29537 0.29581 0.29627 Eigenvalues --- 0.29645 0.29701 0.29750 0.29797 0.29879 Eigenvalues --- 0.29934 0.30218 0.30326 0.30586 0.30630 Eigenvalues --- 0.30671 0.32318 0.33575 0.36323 0.37213 Eigenvalues --- 0.38538 0.39722 0.39979 0.40819 0.41322 Eigenvalues --- 0.41539 0.42102 0.43416 0.43878 0.44294 Eigenvalues --- 0.44554 0.45522 0.46218 0.46682 0.47094 Eigenvalues --- 0.47370 0.47551 0.47576 0.47668 0.47703 Eigenvalues --- 0.47723 0.47754 0.47820 0.47916 0.48174 Eigenvalues --- 0.48254 0.48547 0.48688 0.49503 0.49994 Eigenvalues --- 0.50321 0.50350 0.50583 0.50869 0.51101 Eigenvalues --- 0.51134 0.51171 0.51179 0.51200 0.51226 Eigenvalues --- 0.51261 0.51279 0.51281 0.51284 0.51289 Eigenvalues --- 0.51292 0.51299 0.51315 0.51319 0.51331 Eigenvalues --- 0.51331 0.51334 0.51336 0.51349 0.51353 Eigenvalues --- 0.51357 0.51367 0.51375 0.51377 0.51384 Eigenvalues --- 0.51404 0.51410 0.51421 0.51422 0.51428 Eigenvalues --- 0.51430 0.51444 0.51463 0.51467 0.51470 Eigenvalues --- 0.51474 0.51481 0.51502 0.51510 0.51519 Eigenvalues --- 0.51535 0.51583 0.51671 0.52233 0.52967 Eigenvalues --- 0.55098 0.57480 0.57532 0.57568 0.57606 Eigenvalues --- 0.57623 0.57648 0.57721 0.57778 0.57793 Eigenvalues --- 0.57815 0.57884 0.60514 0.74040 0.87304 Eigenvalues --- 1.31610 RFO step: Lambda=-1.92708079D-03 EMin= 2.14897677D-03 Quartic linear search produced a step of -0.14866. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.535 Iteration 1 RMS(Cart)= 0.08538536 RMS(Int)= 0.00056181 Iteration 2 RMS(Cart)= 0.00179974 RMS(Int)= 0.00000430 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00000429 ITry= 1 IFail=0 DXMaxC= 3.66D-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 5.14408 -0.00029 -0.00172 0.01571 0.01399 5.15807 R2 5.14453 -0.00034 -0.00148 0.01028 0.00880 5.15333 R3 3.78796 0.00223 -0.00009 0.00750 0.00741 3.79537 R4 3.86620 0.00082 -0.00048 0.00745 0.00697 3.87317 R5 3.79432 0.00132 -0.00010 0.00693 0.00683 3.80114 R6 3.87105 -0.00012 -0.00054 0.00623 0.00569 3.87674 R7 2.67604 0.00210 0.00005 0.00232 0.00236 2.67841 R8 2.68612 0.00297 0.00014 0.00240 0.00254 2.68866 R9 2.65445 -0.00043 0.00000 -0.00062 -0.00062 2.65383 R10 2.88730 0.00032 0.00006 0.00049 0.00055 2.88785 R11 2.05556 0.00048 0.00025 -0.00168 -0.00143 2.05413 R12 2.62982 -0.00134 -0.00001 -0.00168 -0.00169 2.62813 R13 2.05624 0.00063 0.00027 -0.00167 -0.00140 2.05484 R14 2.63612 -0.00111 -0.00004 -0.00119 -0.00123 2.63489 R15 2.05359 0.00023 0.00024 -0.00190 -0.00166 2.05193 R16 2.64490 0.00154 0.00014 0.00017 0.00031 2.64521 R17 2.88683 0.00179 0.00023 0.00132 0.00155 2.88838 R18 2.06997 -0.00054 -0.00016 0.00093 0.00077 2.07074 R19 2.91069 0.00063 0.00025 -0.00094 -0.00068 2.91001 R20 2.91017 0.00063 0.00025 -0.00095 -0.00070 2.90947 R21 2.07346 -0.00009 -0.00004 0.00028 0.00024 2.07370 R22 2.07367 -0.00006 -0.00008 0.00062 0.00054 2.07420 R23 2.07519 -0.00019 -0.00009 0.00052 0.00043 2.07562 R24 2.07693 -0.00005 -0.00009 0.00067 0.00058 2.07751 R25 2.07732 -0.00017 -0.00010 0.00065 0.00055 2.07787 R26 2.07516 -0.00036 -0.00009 0.00014 0.00005 2.07521 R27 2.07002 -0.00064 -0.00015 0.00062 0.00047 2.07049 R28 2.90502 0.00102 0.00030 -0.00047 -0.00017 2.90485 R29 2.91691 0.00067 0.00018 -0.00026 -0.00008 2.91683 R30 2.07339 -0.00011 -0.00003 0.00014 0.00010 2.07349 R31 2.07530 -0.00007 -0.00009 0.00065 0.00056 2.07586 R32 2.07613 -0.00025 -0.00012 0.00068 0.00055 2.07669 R33 2.07717 -0.00012 -0.00009 0.00063 0.00054 2.07771 R34 2.07804 -0.00036 -0.00008 0.00044 0.00036 2.07840 R35 2.07349 -0.00037 -0.00004 0.00015 0.00011 2.07359 R36 2.70390 0.00029 -0.00010 0.00159 0.00149 2.70539 R37 2.70139 0.00155 0.00007 0.00188 0.00195 2.70334 R38 2.65659 0.00013 0.00007 -0.00055 -0.00048 2.65610 R39 2.88773 0.00017 -0.00009 0.00089 0.00081 2.88854 R40 2.05488 0.00045 0.00026 -0.00178 -0.00152 2.05336 R41 2.62457 -0.00082 0.00000 -0.00125 -0.00125 2.62332 R42 2.05624 0.00062 0.00026 -0.00162 -0.00136 2.05488 R43 2.63730 -0.00071 0.00002 -0.00141 -0.00139 2.63591 R44 2.05309 0.00025 0.00025 -0.00194 -0.00169 2.05141 R45 2.64089 0.00128 0.00008 0.00024 0.00032 2.64121 R46 2.88341 0.00207 0.00020 0.00224 0.00244 2.88585 R47 2.06501 -0.00066 -0.00009 0.00014 0.00005 2.06506 R48 2.90962 0.00082 0.00030 -0.00104 -0.00075 2.90887 R49 2.91427 0.00086 0.00021 -0.00004 0.00017 2.91444 R50 2.06401 -0.00005 0.00002 -0.00038 -0.00036 2.06365 R51 2.07547 -0.00013 -0.00009 0.00059 0.00050 2.07597 R52 2.07781 -0.00027 -0.00009 0.00057 0.00048 2.07829 R53 2.07507 -0.00028 -0.00009 0.00046 0.00037 2.07544 R54 2.07638 -0.00014 -0.00011 0.00069 0.00059 2.07697 R55 2.07483 -0.00011 -0.00007 0.00056 0.00049 2.07531 R56 2.06872 -0.00026 -0.00014 0.00081 0.00067 2.06939 R57 2.90142 0.00153 0.00038 -0.00070 -0.00032 2.90111 R58 2.91294 -0.00004 0.00022 -0.00137 -0.00114 2.91180 R59 2.07096 0.00009 -0.00002 -0.00020 -0.00022 2.07074 R60 2.07486 -0.00004 -0.00009 0.00064 0.00055 2.07541 R61 2.07617 -0.00032 -0.00013 0.00064 0.00051 2.07669 R62 2.07750 -0.00010 -0.00010 0.00068 0.00059 2.07809 R63 2.07752 -0.00019 -0.00008 0.00055 0.00047 2.07798 R64 2.07252 -0.00089 -0.00004 -0.00026 -0.00030 2.07222 R65 2.67705 0.00214 0.00000 0.00272 0.00272 2.67977 R66 2.68808 0.00189 0.00018 0.00148 0.00167 2.68974 R67 2.65475 -0.00028 0.00005 -0.00082 -0.00077 2.65398 R68 2.88811 0.00012 -0.00001 0.00033 0.00032 2.88843 R69 2.05541 0.00045 0.00026 -0.00179 -0.00153 2.05388 R70 2.62845 -0.00101 -0.00001 -0.00151 -0.00152 2.62693 R71 2.05618 0.00066 0.00028 -0.00173 -0.00145 2.05473 R72 2.63691 -0.00094 0.00000 -0.00141 -0.00141 2.63550 R73 2.05315 -0.00005 0.00024 -0.00207 -0.00183 2.05132 R74 2.64365 0.00206 0.00013 0.00066 0.00080 2.64444 R75 2.88528 0.00334 0.00030 0.00273 0.00302 2.88831 R76 2.07024 -0.00052 -0.00018 0.00093 0.00075 2.07099 R77 2.91040 0.00086 0.00030 -0.00077 -0.00048 2.90992 R78 2.91144 0.00081 0.00031 -0.00109 -0.00077 2.91066 R79 2.07286 0.00007 -0.00004 0.00022 0.00017 2.07303 R80 2.07427 -0.00014 -0.00007 0.00042 0.00034 2.07462 R81 2.07545 -0.00023 -0.00009 0.00057 0.00048 2.07593 R82 2.07717 -0.00003 -0.00011 0.00077 0.00066 2.07783 R83 2.07721 -0.00013 -0.00009 0.00061 0.00052 2.07773 R84 2.07432 -0.00032 -0.00008 0.00044 0.00036 2.07469 R85 2.07404 -0.00008 -0.00019 0.00147 0.00127 2.07532 R86 2.90378 0.00164 0.00044 -0.00058 -0.00015 2.90363 R87 2.92075 0.00057 0.00026 -0.00083 -0.00057 2.92018 R88 2.07408 -0.00034 -0.00007 0.00016 0.00009 2.07417 R89 2.07467 0.00000 -0.00008 0.00063 0.00054 2.07522 R90 2.07680 -0.00032 -0.00013 0.00072 0.00059 2.07739 R91 2.07728 -0.00009 -0.00010 0.00074 0.00064 2.07792 R92 2.07792 -0.00034 -0.00009 0.00047 0.00039 2.07830 R93 2.07258 -0.00043 -0.00005 0.00012 0.00007 2.07265 R94 2.70907 0.00010 0.00009 0.00010 0.00019 2.70926 R95 2.70064 0.00158 0.00025 0.00133 0.00158 2.70221 R96 2.65545 0.00088 0.00012 -0.00034 -0.00022 2.65522 R97 2.87917 0.00222 0.00027 0.00125 0.00152 2.88069 R98 2.05410 0.00052 0.00024 -0.00166 -0.00143 2.05268 R99 2.62393 -0.00064 -0.00005 -0.00086 -0.00091 2.62302 R100 2.05607 0.00063 0.00026 -0.00166 -0.00139 2.05468 R101 2.63633 -0.00022 0.00001 -0.00104 -0.00103 2.63530 R102 2.05224 0.00033 0.00029 -0.00206 -0.00178 2.05047 R103 2.64236 0.00058 0.00001 0.00031 0.00032 2.64268 R104 2.88622 0.00118 0.00005 0.00185 0.00190 2.88812 R105 2.06381 0.00000 -0.00011 0.00098 0.00087 2.06467 R106 2.91197 0.00029 0.00027 -0.00172 -0.00145 2.91052 R107 2.90947 0.00171 0.00029 0.00055 0.00083 2.91031 R108 2.06361 0.00000 -0.00001 -0.00018 -0.00019 2.06342 R109 2.07496 -0.00009 -0.00007 0.00050 0.00043 2.07539 R110 2.07800 -0.00025 -0.00011 0.00068 0.00057 2.07857 R111 2.07590 -0.00031 -0.00011 0.00052 0.00041 2.07631 R112 2.07603 -0.00007 -0.00010 0.00074 0.00063 2.07667 R113 2.07536 -0.00035 -0.00009 0.00043 0.00034 2.07570 R114 2.06867 -0.00040 -0.00011 0.00059 0.00048 2.06915 R115 2.90347 0.00104 0.00043 -0.00113 -0.00070 2.90276 R116 2.91403 -0.00002 0.00018 -0.00104 -0.00086 2.91318 R117 2.07152 0.00008 -0.00006 0.00025 0.00020 2.07171 R118 2.07490 -0.00019 -0.00009 0.00055 0.00046 2.07536 R119 2.07628 -0.00027 -0.00009 0.00050 0.00040 2.07669 R120 2.07732 -0.00004 -0.00009 0.00070 0.00061 2.07793 R121 2.07746 -0.00017 -0.00008 0.00055 0.00047 2.07793 R122 2.07339 -0.00070 -0.00003 -0.00032 -0.00035 2.07304 A1 1.48326 0.00152 0.00071 0.00826 0.00897 1.49223 A2 1.93939 0.00117 -0.00011 -0.00246 -0.00256 1.93683 A3 1.26759 -0.00208 0.00043 -0.00177 -0.00132 1.26627 A4 1.81105 0.00388 0.00027 0.01043 0.01070 1.82175 A5 1.91558 0.00252 -0.00039 0.00901 0.00863 1.92421 A6 1.24103 0.00007 -0.00003 0.00157 0.00158 1.24260 A7 1.83975 0.00011 0.00024 -0.00655 -0.00631 1.83344 A8 2.12351 -0.00151 0.00020 -0.00331 -0.00312 2.12040 A9 2.06189 0.00313 -0.00023 0.00512 0.00488 2.06677 A10 2.09106 -0.00162 0.00000 -0.00253 -0.00253 2.08852 A11 2.07574 0.00086 0.00002 0.00081 0.00083 2.07657 A12 2.15881 0.00087 0.00011 0.00190 0.00201 2.16082 A13 2.04863 -0.00173 -0.00013 -0.00271 -0.00284 2.04579 A14 2.07766 0.00004 0.00007 -0.00021 -0.00014 2.07753 A15 2.11763 0.00039 -0.00002 0.00082 0.00080 2.11842 A16 2.08781 -0.00043 -0.00005 -0.00062 -0.00067 2.08715 A17 2.10056 -0.00017 -0.00005 0.00035 0.00030 2.10087 A18 2.08417 0.00018 0.00005 -0.00077 -0.00073 2.08343 A19 2.09826 -0.00001 0.00001 0.00030 0.00030 2.09856 A20 2.08346 -0.00115 -0.00013 -0.00193 -0.00206 2.08140 A21 2.11556 0.00097 0.00004 0.00149 0.00152 2.11708 A22 2.08412 0.00019 0.00009 0.00047 0.00056 2.08468 A23 2.07886 -0.00080 -0.00010 -0.00032 -0.00043 2.07843 A24 2.12939 0.00199 0.00004 0.00238 0.00241 2.13180 A25 2.07285 -0.00120 0.00007 -0.00254 -0.00247 2.07039 A26 1.89850 -0.00030 -0.00018 0.00038 0.00019 1.89869 A27 1.95877 0.00071 -0.00018 0.00201 0.00183 1.96059 A28 1.94288 -0.00021 0.00004 0.00028 0.00032 1.94320 A29 1.84898 -0.00005 0.00027 -0.00235 -0.00208 1.84691 A30 1.88090 0.00043 -0.00004 0.00203 0.00198 1.88288 A31 1.92950 -0.00057 0.00010 -0.00239 -0.00229 1.92721 A32 1.93548 -0.00003 -0.00026 0.00229 0.00203 1.93751 A33 1.91179 -0.00014 -0.00010 0.00053 0.00043 1.91221 A34 1.94925 -0.00025 -0.00050 0.00319 0.00268 1.95194 A35 1.89215 0.00013 0.00030 -0.00185 -0.00155 1.89060 A36 1.88603 0.00018 0.00027 -0.00184 -0.00158 1.88445 A37 1.88758 0.00013 0.00034 -0.00260 -0.00226 1.88532 A38 1.92800 -0.00034 -0.00017 0.00064 0.00047 1.92847 A39 1.92706 -0.00022 -0.00028 0.00156 0.00128 1.92834 A40 1.94151 0.00021 -0.00034 0.00339 0.00305 1.94456 A41 1.89445 0.00023 0.00021 -0.00140 -0.00119 1.89326 A42 1.88164 0.00007 0.00039 -0.00270 -0.00231 1.87932 A43 1.88971 0.00008 0.00022 -0.00174 -0.00152 1.88819 A44 1.89426 -0.00034 -0.00018 0.00120 0.00102 1.89528 A45 2.00717 0.00125 -0.00006 0.00390 0.00383 2.01101 A46 1.90384 -0.00041 -0.00009 -0.00142 -0.00151 1.90233 A47 1.85418 -0.00026 0.00026 -0.00249 -0.00223 1.85195 A48 1.87946 0.00078 0.00002 0.00197 0.00199 1.88144 A49 1.92033 -0.00101 0.00006 -0.00312 -0.00307 1.91727 A50 1.95494 -0.00045 -0.00053 0.00337 0.00283 1.95778 A51 1.90208 0.00022 0.00004 0.00054 0.00057 1.90265 A52 1.95484 -0.00015 -0.00040 0.00297 0.00257 1.95741 A53 1.88757 0.00014 0.00032 -0.00208 -0.00177 1.88580 A54 1.88990 0.00026 0.00015 -0.00164 -0.00149 1.88841 A55 1.87154 0.00001 0.00049 -0.00363 -0.00314 1.86840 A56 1.91973 -0.00023 -0.00011 0.00045 0.00034 1.92007 A57 1.93090 -0.00009 -0.00028 0.00211 0.00183 1.93273 A58 1.93508 0.00017 -0.00021 0.00185 0.00165 1.93672 A59 1.89118 0.00011 0.00027 -0.00195 -0.00167 1.88950 A60 1.89214 0.00002 0.00022 -0.00169 -0.00147 1.89067 A61 1.89372 0.00002 0.00013 -0.00096 -0.00083 1.89289 A62 2.19225 -0.00044 -0.00019 0.00274 0.00254 2.19480 A63 2.01422 0.00075 0.00002 -0.00105 -0.00103 2.01319 A64 2.07642 -0.00033 0.00015 -0.00184 -0.00169 2.07473 A65 2.07677 0.00021 -0.00006 0.00054 0.00048 2.07725 A66 2.17457 -0.00032 -0.00002 0.00080 0.00077 2.17534 A67 2.03174 0.00011 0.00008 -0.00127 -0.00119 2.03055 A68 2.07072 0.00019 0.00012 -0.00024 -0.00012 2.07061 A69 2.12334 0.00031 -0.00002 0.00081 0.00080 2.12414 A70 2.08912 -0.00050 -0.00010 -0.00058 -0.00068 2.08844 A71 2.10087 -0.00011 -0.00002 0.00016 0.00013 2.10101 A72 2.08420 0.00006 0.00002 -0.00032 -0.00030 2.08390 A73 2.09809 0.00004 0.00001 0.00015 0.00016 2.09825 A74 2.08491 -0.00086 -0.00017 -0.00110 -0.00127 2.08364 A75 2.11829 0.00052 0.00005 0.00072 0.00077 2.11905 A76 2.07996 0.00034 0.00012 0.00035 0.00048 2.08044 A77 2.08625 -0.00079 -0.00017 0.00027 0.00010 2.08635 A78 2.13762 0.00031 -0.00008 0.00091 0.00082 2.13844 A79 2.05660 0.00052 0.00031 -0.00165 -0.00135 2.05524 A80 1.90009 -0.00040 -0.00028 -0.00064 -0.00092 1.89916 A81 1.93555 -0.00001 0.00005 0.00069 0.00073 1.93628 A82 1.96355 0.00043 0.00013 0.00032 0.00046 1.96401 A83 1.87721 0.00014 -0.00006 0.00017 0.00011 1.87732 A84 1.87745 -0.00013 -0.00009 0.00031 0.00022 1.87767 A85 1.90710 -0.00005 0.00023 -0.00086 -0.00063 1.90647 A86 1.94122 0.00011 -0.00029 0.00271 0.00242 1.94364 A87 1.92202 -0.00016 -0.00019 0.00123 0.00103 1.92306 A88 1.92525 -0.00032 -0.00025 0.00115 0.00091 1.92616 A89 1.88597 0.00009 0.00030 -0.00218 -0.00188 1.88408 A90 1.89690 0.00007 0.00015 -0.00131 -0.00116 1.89574 A91 1.89125 0.00022 0.00030 -0.00180 -0.00150 1.88975 A92 1.94687 -0.00013 -0.00028 0.00230 0.00202 1.94889 A93 1.91093 -0.00001 -0.00011 0.00096 0.00085 1.91178 A94 1.94814 -0.00026 -0.00049 0.00309 0.00261 1.95074 A95 1.87888 0.00010 0.00040 -0.00279 -0.00239 1.87649 A96 1.88625 0.00017 0.00024 -0.00211 -0.00188 1.88437 A97 1.89060 0.00015 0.00029 -0.00181 -0.00152 1.88908 A98 1.88928 -0.00033 -0.00020 0.00122 0.00102 1.89031 A99 1.98880 0.00097 -0.00010 0.00563 0.00553 1.99434 A100 1.91031 -0.00006 -0.00002 -0.00111 -0.00113 1.90918 A101 1.85340 -0.00016 0.00027 -0.00249 -0.00222 1.85118 A102 1.87309 0.00036 0.00016 -0.00126 -0.00110 1.87198 A103 1.94386 -0.00079 -0.00010 -0.00230 -0.00240 1.94146 A104 1.94317 -0.00037 -0.00042 0.00288 0.00246 1.94562 A105 1.90442 0.00024 -0.00001 0.00057 0.00057 1.90499 A106 1.96128 -0.00003 -0.00045 0.00375 0.00330 1.96458 A107 1.88611 0.00010 0.00038 -0.00269 -0.00231 1.88380 A108 1.88913 0.00019 0.00018 -0.00163 -0.00146 1.88767 A109 1.87715 -0.00012 0.00038 -0.00335 -0.00298 1.87417 A110 1.92736 -0.00014 -0.00020 0.00139 0.00119 1.92855 A111 1.92935 -0.00026 -0.00025 0.00128 0.00103 1.93037 A112 1.93133 -0.00018 -0.00023 0.00157 0.00134 1.93267 A113 1.89133 0.00021 0.00025 -0.00155 -0.00130 1.89003 A114 1.89131 0.00020 0.00025 -0.00150 -0.00125 1.89006 A115 1.89203 0.00019 0.00020 -0.00136 -0.00116 1.89087 A116 2.11458 0.00149 -0.00012 0.00466 0.00453 2.11911 A117 2.07505 -0.00108 -0.00001 -0.00311 -0.00313 2.07192 A118 2.08899 -0.00046 0.00012 -0.00219 -0.00207 2.08692 A119 2.07706 0.00001 -0.00007 0.00056 0.00050 2.07756 A120 2.16069 0.00172 0.00010 0.00373 0.00382 2.16450 A121 2.04542 -0.00173 -0.00003 -0.00432 -0.00436 2.04106 A122 2.07686 0.00001 0.00008 -0.00059 -0.00051 2.07635 A123 2.11714 0.00054 -0.00001 0.00123 0.00122 2.11836 A124 2.08914 -0.00054 -0.00007 -0.00060 -0.00068 2.08846 A125 2.10108 -0.00026 -0.00004 0.00024 0.00019 2.10127 A126 2.08412 0.00035 0.00007 -0.00077 -0.00070 2.08342 A127 2.09782 -0.00009 -0.00002 0.00047 0.00045 2.09827 A128 2.08267 -0.00132 -0.00011 -0.00251 -0.00262 2.08005 A129 2.11641 0.00065 0.00002 0.00119 0.00120 2.11762 A130 2.08408 0.00067 0.00010 0.00134 0.00143 2.08552 A131 2.07868 -0.00108 -0.00017 0.00013 -0.00004 2.07864 A132 2.12787 -0.00060 -0.00006 -0.00083 -0.00090 2.12697 A133 2.07515 0.00167 0.00021 0.00034 0.00054 2.07569 A134 1.90338 -0.00042 -0.00021 0.00058 0.00037 1.90375 A135 1.95937 0.00108 -0.00017 0.00241 0.00224 1.96160 A136 1.94570 -0.00059 -0.00009 -0.00137 -0.00146 1.94424 A137 1.84774 -0.00021 0.00046 -0.00187 -0.00140 1.84633 A138 1.88037 0.00084 -0.00005 0.00296 0.00291 1.88328 A139 1.92290 -0.00068 0.00009 -0.00263 -0.00254 1.92036 A140 1.93824 -0.00021 -0.00022 0.00218 0.00195 1.94019 A141 1.91205 -0.00031 -0.00008 -0.00019 -0.00027 1.91178 A142 1.94588 0.00012 -0.00052 0.00381 0.00328 1.94917 A143 1.89262 0.00020 0.00025 -0.00169 -0.00145 1.89118 A144 1.88657 0.00013 0.00024 -0.00191 -0.00168 1.88489 A145 1.88693 0.00009 0.00038 -0.00247 -0.00209 1.88484 A146 1.92767 -0.00058 -0.00023 0.00015 -0.00009 1.92758 A147 1.92383 0.00004 -0.00020 0.00187 0.00167 1.92550 A148 1.94515 0.00042 -0.00042 0.00429 0.00387 1.94901 A149 1.89345 0.00018 0.00023 -0.00168 -0.00146 1.89200 A150 1.88119 -0.00007 0.00044 -0.00392 -0.00348 1.87771 A151 1.89107 0.00001 0.00022 -0.00099 -0.00077 1.89029 A152 1.89274 -0.00075 -0.00008 -0.00087 -0.00094 1.89180 A153 2.00409 0.00207 0.00003 0.00607 0.00609 2.01019 A154 1.90933 -0.00014 -0.00019 0.00007 -0.00011 1.90921 A155 1.85885 -0.00020 0.00040 -0.00338 -0.00298 1.85586 A156 1.88606 0.00083 0.00003 0.00148 0.00150 1.88756 A157 1.90892 -0.00184 -0.00018 -0.00358 -0.00376 1.90516 A158 1.95968 -0.00038 -0.00043 0.00315 0.00272 1.96241 A159 1.90311 0.00033 0.00001 0.00096 0.00098 1.90409 A160 1.94810 -0.00005 -0.00047 0.00329 0.00282 1.95092 A161 1.89044 0.00000 0.00022 -0.00186 -0.00164 1.88880 A162 1.88622 0.00021 0.00022 -0.00222 -0.00200 1.88421 A163 1.87351 -0.00010 0.00050 -0.00380 -0.00330 1.87021 A164 1.91354 -0.00013 -0.00008 0.00022 0.00014 1.91368 A165 1.92966 -0.00027 -0.00028 0.00169 0.00141 1.93107 A166 1.94515 0.00031 -0.00031 0.00341 0.00309 1.94824 A167 1.89008 0.00015 0.00033 -0.00215 -0.00182 1.88826 A168 1.89211 -0.00006 0.00022 -0.00210 -0.00188 1.89023 A169 1.89204 0.00000 0.00015 -0.00130 -0.00116 1.89088 A170 2.19482 -0.00058 -0.00012 -0.00370 -0.00382 2.19099 A171 2.01351 0.00008 -0.00001 0.00418 0.00417 2.01768 A172 2.07186 0.00049 -0.00002 0.00011 0.00009 2.07195 A173 2.08093 -0.00052 0.00003 -0.00046 -0.00044 2.08049 A174 2.16830 -0.00038 -0.00019 -0.00014 -0.00035 2.16795 A175 2.03292 0.00089 0.00011 0.00104 0.00115 2.03406 A176 2.06962 0.00033 0.00019 -0.00024 -0.00005 2.06957 A177 2.12223 0.00020 -0.00004 0.00063 0.00059 2.12282 A178 2.09127 -0.00053 -0.00015 -0.00038 -0.00053 2.09074 A179 2.10168 -0.00024 -0.00002 0.00000 -0.00002 2.10166 A180 2.08269 0.00044 0.00005 -0.00003 0.00002 2.08270 A181 2.09878 -0.00021 -0.00003 0.00003 0.00000 2.09878 A182 2.08344 -0.00072 -0.00014 -0.00110 -0.00125 2.08219 A183 2.12119 0.00020 0.00008 0.00056 0.00064 2.12183 A184 2.07846 0.00052 0.00006 0.00058 0.00065 2.07911 A185 2.08635 -0.00081 -0.00007 -0.00091 -0.00098 2.08537 A186 2.13977 -0.00078 0.00019 0.00045 0.00064 2.14041 A187 2.05519 0.00160 -0.00010 0.00044 0.00033 2.05552 A188 1.89781 -0.00039 -0.00014 -0.00086 -0.00100 1.89681 A189 1.91958 0.00043 -0.00029 0.00303 0.00274 1.92232 A190 1.97659 0.00046 0.00015 0.00138 0.00154 1.97812 A191 1.87996 -0.00011 0.00005 -0.00207 -0.00202 1.87794 A192 1.87089 0.00034 0.00024 -0.00085 -0.00061 1.87028 A193 1.91592 -0.00075 -0.00001 -0.00093 -0.00094 1.91497 A194 1.94031 -0.00032 -0.00036 0.00175 0.00139 1.94170 A195 1.92591 -0.00017 -0.00024 0.00156 0.00132 1.92722 A196 1.92120 -0.00011 -0.00021 0.00151 0.00130 1.92250 A197 1.88822 0.00025 0.00029 -0.00166 -0.00137 1.88685 A198 1.89134 0.00025 0.00027 -0.00147 -0.00120 1.89015 A199 1.89576 0.00011 0.00027 -0.00188 -0.00160 1.89416 A200 1.95091 -0.00025 -0.00036 0.00269 0.00233 1.95324 A201 1.90868 0.00013 -0.00008 0.00115 0.00106 1.90975 A202 1.94399 0.00015 -0.00034 0.00292 0.00258 1.94657 A203 1.87660 0.00011 0.00040 -0.00285 -0.00245 1.87415 A204 1.89007 -0.00005 0.00019 -0.00235 -0.00216 1.88791 A205 1.89145 -0.00009 0.00024 -0.00193 -0.00169 1.88976 A206 1.89342 -0.00045 -0.00015 -0.00072 -0.00086 1.89256 A207 1.98481 0.00142 -0.00006 0.00438 0.00432 1.98913 A208 1.90938 -0.00053 -0.00008 0.00099 0.00091 1.91028 A209 1.86235 -0.00070 0.00034 -0.00472 -0.00438 1.85797 A210 1.86840 0.00059 0.00018 -0.00031 -0.00013 1.86826 A211 1.94078 -0.00037 -0.00021 -0.00005 -0.00027 1.94051 A212 1.94316 -0.00013 -0.00027 0.00261 0.00234 1.94550 A213 1.90944 -0.00028 -0.00007 0.00012 0.00005 1.90949 A214 1.95538 0.00018 -0.00044 0.00381 0.00337 1.95875 A215 1.88799 0.00014 0.00023 -0.00179 -0.00156 1.88643 A216 1.88970 0.00005 0.00017 -0.00195 -0.00178 1.88791 A217 1.87577 0.00004 0.00042 -0.00320 -0.00279 1.87298 A218 1.92732 -0.00007 -0.00020 0.00161 0.00141 1.92873 A219 1.92912 -0.00021 -0.00024 0.00129 0.00105 1.93017 A220 1.93031 -0.00035 -0.00010 0.00042 0.00031 1.93062 A221 1.89183 0.00016 0.00023 -0.00152 -0.00129 1.89054 A222 1.89190 0.00027 0.00014 -0.00053 -0.00039 1.89151 A223 1.89228 0.00022 0.00019 -0.00139 -0.00120 1.89108 D1 -2.77636 0.00081 0.00067 0.00791 0.00858 -2.76778 D2 1.78906 -0.00245 0.00019 -0.00362 -0.00343 1.78564 D3 -2.75819 0.00060 0.00169 0.02511 0.02681 -2.73138 D4 1.77778 0.00117 0.00132 0.03440 0.03571 1.81350 D5 0.83299 0.00022 0.00323 0.00167 0.00492 0.83791 D6 -2.43324 0.00011 0.00302 -0.00518 -0.00216 -2.43539 D7 2.16665 -0.00054 0.00378 0.00288 0.00666 2.17331 D8 -1.09958 -0.00064 0.00356 -0.00396 -0.00042 -1.09999 D9 1.28356 0.00060 -0.00195 0.01091 0.00895 1.29250 D10 -1.83163 0.00158 -0.00129 0.01736 0.01607 -1.81556 D11 -0.60458 0.00065 -0.00184 0.01638 0.01453 -0.59005 D12 2.56342 0.00163 -0.00118 0.02283 0.02165 2.58507 D13 0.84326 0.00029 -0.00043 -0.04849 -0.04890 0.79436 D14 -2.40114 -0.00029 -0.00051 -0.05583 -0.05632 -2.45746 D15 2.15319 0.00088 -0.00046 -0.04705 -0.04752 2.10567 D16 -1.09121 0.00030 -0.00054 -0.05438 -0.05494 -1.14616 D17 1.23847 0.00250 -0.00141 0.06099 0.05958 1.29805 D18 -1.81842 0.00257 0.00051 0.05264 0.05315 -1.76527 D19 -0.61219 -0.00018 -0.00091 0.04921 0.04830 -0.56389 D20 2.61411 -0.00012 0.00100 0.04086 0.04187 2.65597 D21 3.10295 0.00044 0.00003 -0.00008 -0.00003 3.10292 D22 -0.04176 0.00027 0.00051 -0.00072 -0.00019 -0.04196 D23 0.08804 0.00021 0.00027 0.00634 0.00661 0.09465 D24 -3.05668 0.00005 0.00075 0.00571 0.00645 -3.05023 D25 -3.07962 -0.00036 -0.00013 -0.00228 -0.00239 -3.08200 D26 -0.00825 -0.00059 0.00008 -0.01038 -0.01030 -0.01854 D27 -0.06026 -0.00046 -0.00033 -0.00906 -0.00939 -0.06965 D28 3.01110 -0.00069 -0.00012 -0.01717 -0.01730 2.99381 D29 3.10563 -0.00011 -0.00041 0.00132 0.00091 3.10654 D30 -0.04992 0.00006 -0.00019 0.00070 0.00050 -0.04941 D31 -0.03304 0.00004 -0.00086 0.00191 0.00105 -0.03198 D32 3.09460 0.00021 -0.00064 0.00128 0.00065 3.09525 D33 0.19908 0.00022 -0.00193 0.01317 0.01125 0.21033 D34 2.23919 0.00039 -0.00182 0.01171 0.00989 2.24908 D35 -1.87084 0.00001 -0.00178 0.01028 0.00850 -1.86234 D36 -2.94559 0.00006 -0.00146 0.01255 0.01110 -2.93449 D37 -0.90548 0.00023 -0.00135 0.01108 0.00974 -0.89574 D38 1.26768 -0.00015 -0.00131 0.00966 0.00835 1.27603 D39 -3.13689 -0.00010 -0.00026 0.00125 0.00098 -3.13591 D40 -0.01676 -0.00018 0.00017 -0.00509 -0.00493 -0.02169 D41 -0.00932 0.00008 -0.00004 0.00062 0.00057 -0.00875 D42 3.11080 0.00000 0.00039 -0.00572 -0.00533 3.10547 D43 -3.10588 0.00020 -0.00012 0.00644 0.00631 -3.09957 D44 0.04584 -0.00011 -0.00023 0.00227 0.00204 0.04787 D45 0.01427 0.00013 0.00031 0.00011 0.00042 0.01469 D46 -3.11719 -0.00018 0.00020 -0.00406 -0.00386 -3.12106 D47 -0.00718 0.00048 0.00031 0.00484 0.00516 -0.00201 D48 -3.08084 0.00057 0.00011 0.01249 0.01260 -3.06825 D49 -3.13864 0.00018 0.00020 0.00068 0.00089 -3.13775 D50 0.07088 0.00027 0.00000 0.00833 0.00832 0.07921 D51 0.57211 -0.00001 -0.00159 0.01508 0.01349 0.58560 D52 2.64554 0.00021 -0.00142 0.01526 0.01384 2.65938 D53 -1.47105 -0.00053 -0.00146 0.01284 0.01138 -1.45967 D54 -2.63947 -0.00022 -0.00138 0.00708 0.00570 -2.63378 D55 -0.56604 0.00000 -0.00122 0.00726 0.00605 -0.55999 D56 1.60055 -0.00075 -0.00126 0.00485 0.00359 1.60414 D57 -0.98945 0.00004 -0.00046 0.01247 0.01201 -0.97744 D58 -3.07717 -0.00001 -0.00060 0.01299 0.01239 -3.06478 D59 1.11530 0.00007 -0.00064 0.01386 0.01323 1.12852 D60 1.08009 0.00003 -0.00061 0.01257 0.01196 1.09205 D61 -1.00763 -0.00002 -0.00075 0.01309 0.01234 -0.99529 D62 -3.09835 0.00006 -0.00079 0.01396 0.01317 -3.08517 D63 3.11319 0.00022 -0.00046 0.01244 0.01198 3.12517 D64 1.02546 0.00017 -0.00060 0.01296 0.01236 1.03782 D65 -1.06525 0.00026 -0.00064 0.01383 0.01319 -1.05206 D66 -1.08815 -0.00032 0.00049 -0.00961 -0.00912 -1.09727 D67 3.09937 -0.00024 0.00052 -0.00929 -0.00876 3.09061 D68 1.00085 -0.00032 0.00065 -0.01037 -0.00972 0.99113 D69 3.11459 -0.00010 0.00072 -0.01150 -0.01078 3.10381 D70 1.01893 -0.00002 0.00075 -0.01117 -0.01043 1.00850 D71 -1.07959 -0.00010 0.00087 -0.01226 -0.01139 -1.09098 D72 1.10140 0.00002 0.00037 -0.00858 -0.00821 1.09319 D73 -0.99427 0.00010 0.00039 -0.00825 -0.00785 -1.00212 D74 -3.09279 0.00002 0.00052 -0.00933 -0.00881 -3.10160 D75 -0.95583 -0.00003 -0.00033 0.00810 0.00777 -0.94806 D76 -3.04370 -0.00007 -0.00042 0.00824 0.00782 -3.03589 D77 1.17159 -0.00013 -0.00081 0.01057 0.00977 1.18136 D78 1.13984 0.00012 -0.00041 0.01022 0.00981 1.14965 D79 -0.94804 0.00008 -0.00050 0.01036 0.00986 -0.93818 D80 -3.01593 0.00002 -0.00089 0.01269 0.01181 -3.00412 D81 -3.11370 0.00039 -0.00021 0.00959 0.00938 -3.10432 D82 1.08161 0.00036 -0.00030 0.00973 0.00943 1.09104 D83 -0.98628 0.00030 -0.00069 0.01207 0.01138 -0.97490 D84 -1.11109 -0.00024 -0.00041 0.00501 0.00459 -1.10650 D85 3.08337 -0.00017 -0.00050 0.00580 0.00530 3.08867 D86 0.98148 -0.00025 -0.00034 0.00438 0.00404 0.98552 D87 3.11957 -0.00005 -0.00016 0.00325 0.00309 3.12265 D88 1.03084 0.00001 -0.00025 0.00404 0.00379 1.03463 D89 -1.07104 -0.00007 -0.00009 0.00262 0.00253 -1.06851 D90 1.10584 0.00035 -0.00051 0.00676 0.00624 1.11208 D91 -0.98288 0.00042 -0.00060 0.00755 0.00695 -0.97593 D92 -3.08477 0.00034 -0.00044 0.00613 0.00569 -3.07908 D93 3.12009 0.00055 -0.00003 0.01019 0.01016 3.13025 D94 -0.00476 0.00049 0.00018 0.00457 0.00475 -0.00001 D95 -0.04877 -0.00045 -0.00072 0.00354 0.00283 -0.04595 D96 3.10956 -0.00051 -0.00050 -0.00208 -0.00259 3.10698 D97 -3.11838 -0.00061 0.00004 -0.01091 -0.01087 -3.12925 D98 -0.05774 -0.00004 0.00092 -0.01796 -0.01704 -0.07478 D99 0.04775 0.00031 0.00066 -0.00499 -0.00434 0.04342 D100 3.10839 0.00088 0.00154 -0.01204 -0.01051 3.09788 D101 -3.12264 0.00018 0.00034 -0.00152 -0.00118 -3.12382 D102 0.01908 0.00026 0.00032 0.00001 0.00032 0.01941 D103 0.00356 0.00023 0.00014 0.00367 0.00381 0.00737 D104 -3.13790 0.00031 0.00012 0.00519 0.00531 -3.13259 D105 -0.14312 0.00024 -0.00032 0.01422 0.01390 -0.12922 D106 1.91889 0.00016 -0.00053 0.01444 0.01391 1.93279 D107 -2.22243 0.00040 -0.00010 0.01406 0.01396 -2.20847 D108 3.01483 0.00019 -0.00011 0.00872 0.00860 3.02343 D109 -1.20635 0.00010 -0.00032 0.00893 0.00861 -1.19774 D110 0.93552 0.00034 0.00011 0.00855 0.00866 0.94418 D111 -3.13686 -0.00011 0.00024 -0.00270 -0.00247 -3.13932 D112 0.01251 0.00008 0.00015 -0.00207 -0.00192 0.01059 D113 0.00486 -0.00003 0.00021 -0.00116 -0.00095 0.00392 D114 -3.12896 0.00016 0.00013 -0.00053 -0.00040 -3.12936 D115 3.13526 -0.00026 -0.00052 0.00427 0.00375 3.13901 D116 -0.01382 -0.00020 -0.00022 0.00058 0.00036 -0.01346 D117 0.00143 -0.00007 -0.00060 0.00489 0.00430 0.00572 D118 3.13553 -0.00001 -0.00030 0.00121 0.00091 3.13644 D119 -0.01664 0.00000 -0.00019 0.00293 0.00275 -0.01390 D120 -3.08102 -0.00053 -0.00101 0.00954 0.00853 -3.07248 D121 3.11748 0.00005 0.00011 -0.00075 -0.00064 3.11684 D122 0.05311 -0.00048 -0.00072 0.00586 0.00514 0.05825 D123 0.42764 -0.00052 -0.00060 -0.00272 -0.00332 0.42432 D124 2.48517 -0.00036 -0.00045 -0.00158 -0.00202 2.48315 D125 -1.60869 -0.00072 -0.00066 -0.00129 -0.00196 -1.61065 D126 -2.79360 -0.00002 0.00025 -0.00957 -0.00933 -2.80292 D127 -0.73607 0.00014 0.00040 -0.00843 -0.00803 -0.74410 D128 1.45325 -0.00023 0.00018 -0.00815 -0.00797 1.44529 D129 -1.00053 0.00037 0.00026 0.00033 0.00058 -0.99995 D130 -3.09084 0.00029 0.00019 0.00051 0.00070 -3.09014 D131 1.10564 0.00032 0.00009 0.00124 0.00133 1.10697 D132 1.07532 -0.00004 -0.00009 0.00004 -0.00005 1.07527 D133 -1.01499 -0.00012 -0.00015 0.00022 0.00007 -1.01492 D134 -3.10169 -0.00009 -0.00025 0.00095 0.00070 -3.10099 D135 3.10841 -0.00014 -0.00011 0.00005 -0.00006 3.10835 D136 1.01811 -0.00022 -0.00017 0.00023 0.00006 1.01816 D137 -1.06860 -0.00019 -0.00027 0.00096 0.00069 -1.06791 D138 -1.11719 -0.00027 0.00061 -0.01389 -0.01329 -1.13048 D139 3.08818 -0.00031 0.00036 -0.01249 -0.01213 3.07605 D140 0.99496 -0.00032 0.00038 -0.01283 -0.01245 0.98251 D141 3.07353 0.00005 0.00093 -0.01350 -0.01257 3.06096 D142 0.99571 0.00001 0.00068 -0.01209 -0.01141 0.98431 D143 -1.09751 0.00000 0.00071 -0.01244 -0.01173 -1.10924 D144 1.04059 -0.00002 0.00093 -0.01341 -0.01249 1.02810 D145 -1.03722 -0.00006 0.00068 -0.01201 -0.01133 -1.04855 D146 -3.13044 -0.00007 0.00070 -0.01235 -0.01165 3.14109 D147 -0.96375 0.00016 -0.00055 0.01079 0.01023 -0.95352 D148 -3.04404 0.00010 -0.00076 0.01198 0.01122 -3.03283 D149 1.15875 0.00012 -0.00095 0.01344 0.01249 1.17124 D150 1.11428 0.00019 -0.00067 0.01390 0.01322 1.12750 D151 -0.96601 0.00014 -0.00088 0.01508 0.01420 -0.95181 D152 -3.04640 0.00015 -0.00106 0.01654 0.01548 -3.03092 D153 -3.13519 0.00011 -0.00037 0.00975 0.00938 -3.12581 D154 1.06770 0.00006 -0.00058 0.01094 0.01036 1.07807 D155 -1.01269 0.00007 -0.00076 0.01240 0.01164 -1.00105 D156 -1.04484 -0.00042 0.00104 -0.01823 -0.01719 -1.06203 D157 -3.13767 -0.00043 0.00102 -0.01802 -0.01700 3.12852 D158 1.04924 -0.00037 0.00108 -0.01818 -0.01710 1.03214 D159 -3.09139 -0.00020 0.00120 -0.01839 -0.01718 -3.10857 D160 1.09898 -0.00020 0.00118 -0.01818 -0.01700 1.08197 D161 -0.99730 -0.00015 0.00124 -0.01834 -0.01710 -1.01440 D162 1.17014 0.00021 0.00083 -0.01343 -0.01260 1.15754 D163 -0.92268 0.00021 0.00081 -0.01322 -0.01242 -0.93510 D164 -3.01895 0.00026 0.00087 -0.01338 -0.01252 -3.03147 D165 3.13276 -0.00075 0.00027 -0.01003 -0.00977 3.12300 D166 -0.01490 -0.00084 0.00020 -0.01670 -0.01652 -0.03142 D167 0.09479 -0.00014 0.00036 -0.00259 -0.00223 0.09257 D168 -3.05288 -0.00023 0.00029 -0.00926 -0.00898 -3.06185 D169 -3.12095 0.00024 -0.00034 0.00619 0.00583 -3.11512 D170 -0.03846 0.00014 -0.00057 -0.00102 -0.00161 -0.04007 D171 -0.08062 -0.00021 -0.00044 -0.00061 -0.00105 -0.08168 D172 3.00186 -0.00031 -0.00067 -0.00783 -0.00849 2.99337 D173 3.10925 0.00001 -0.00003 -0.00145 -0.00147 3.10778 D174 -0.04239 0.00037 0.00002 0.00332 0.00334 -0.03905 D175 -0.02666 0.00008 0.00004 0.00475 0.00478 -0.02189 D176 3.10488 0.00045 0.00009 0.00952 0.00959 3.11448 D177 0.20248 -0.00056 -0.00178 -0.00550 -0.00728 0.19519 D178 2.24450 -0.00043 -0.00144 -0.00600 -0.00745 2.23705 D179 -1.87160 -0.00096 -0.00152 -0.00870 -0.01022 -1.88183 D180 -2.94509 -0.00064 -0.00185 -0.01204 -0.01389 -2.95898 D181 -0.90307 -0.00052 -0.00151 -0.01254 -0.01405 -0.91712 D182 1.26402 -0.00105 -0.00160 -0.01524 -0.01683 1.24718 D183 3.13653 -0.00019 -0.00067 0.00265 0.00198 3.13851 D184 -0.02478 -0.00026 -0.00032 -0.00090 -0.00122 -0.02601 D185 -0.01517 0.00018 -0.00062 0.00746 0.00683 -0.00835 D186 3.10669 0.00011 -0.00027 0.00390 0.00363 3.11032 D187 -3.10755 0.00022 0.00029 0.00224 0.00253 -3.10503 D188 0.03963 -0.00013 0.00023 -0.00245 -0.00221 0.03743 D189 0.01435 0.00014 0.00065 -0.00131 -0.00067 0.01368 D190 -3.12165 -0.00020 0.00059 -0.00600 -0.00541 -3.12705 D191 0.01316 0.00040 0.00014 0.00326 0.00339 0.01655 D192 -3.07113 0.00056 0.00037 0.01029 0.01066 -3.06047 D193 -3.12283 0.00006 0.00008 -0.00142 -0.00134 -3.12418 D194 0.07607 0.00022 0.00031 0.00562 0.00592 0.08199 D195 0.69132 -0.00044 -0.00059 -0.01930 -0.01989 0.67143 D196 2.76764 0.00010 -0.00012 -0.02035 -0.02047 2.74717 D197 -1.36194 -0.00093 -0.00048 -0.02061 -0.02109 -1.38303 D198 -2.50927 -0.00062 -0.00083 -0.02650 -0.02733 -2.53660 D199 -0.43294 -0.00009 -0.00036 -0.02756 -0.02792 -0.46086 D200 1.72066 -0.00111 -0.00072 -0.02782 -0.02853 1.69212 D201 -0.95690 -0.00017 -0.00011 0.00450 0.00439 -0.95251 D202 -3.04711 -0.00009 -0.00022 0.00536 0.00513 -3.04198 D203 1.14813 -0.00007 -0.00031 0.00615 0.00584 1.15397 D204 1.11812 -0.00022 -0.00017 0.00536 0.00519 1.12331 D205 -0.97209 -0.00013 -0.00028 0.00622 0.00593 -0.96616 D206 -3.06003 -0.00012 -0.00037 0.00701 0.00664 -3.05340 D207 -3.13659 0.00032 0.00007 0.00651 0.00658 -3.13002 D208 1.05638 0.00040 -0.00005 0.00737 0.00732 1.06370 D209 -1.03156 0.00042 -0.00014 0.00816 0.00802 -1.02354 D210 -1.15487 -0.00030 -0.00037 0.00190 0.00153 -1.15334 D211 3.03619 -0.00019 -0.00038 0.00270 0.00232 3.03851 D212 0.93573 -0.00050 -0.00025 -0.00013 -0.00038 0.93534 D213 3.04056 0.00004 -0.00003 0.00012 0.00009 3.04065 D214 0.94843 0.00015 -0.00004 0.00092 0.00089 0.94932 D215 -1.15203 -0.00017 0.00009 -0.00191 -0.00182 -1.15385 D216 1.03262 0.00017 -0.00059 0.00207 0.00148 1.03411 D217 -1.05950 0.00028 -0.00060 0.00287 0.00228 -1.05722 D218 3.12322 -0.00003 -0.00047 0.00004 -0.00043 3.12280 D219 -0.92119 -0.00004 -0.00012 0.00372 0.00360 -0.91759 D220 -3.01634 -0.00002 -0.00014 0.00340 0.00326 -3.01307 D221 1.19996 -0.00007 -0.00048 0.00548 0.00501 1.20497 D222 1.17400 0.00015 0.00008 0.00394 0.00401 1.17801 D223 -0.92115 0.00016 0.00006 0.00362 0.00368 -0.91747 D224 -2.98804 0.00011 -0.00028 0.00570 0.00542 -2.98261 D225 -3.07501 0.00008 0.00024 0.00204 0.00228 -3.07272 D226 1.11303 0.00010 0.00023 0.00172 0.00195 1.11498 D227 -0.95385 0.00005 -0.00011 0.00380 0.00369 -0.95016 D228 -1.13781 -0.00051 -0.00070 0.00975 0.00904 -1.12877 D229 3.06273 -0.00045 -0.00088 0.01121 0.01033 3.07306 D230 0.95711 -0.00048 -0.00068 0.00944 0.00876 0.96587 D231 3.08793 -0.00002 -0.00052 0.00990 0.00937 3.09730 D232 1.00528 0.00004 -0.00070 0.01137 0.01066 1.01594 D233 -1.10034 0.00002 -0.00050 0.00959 0.00909 -1.09125 D234 1.07106 0.00074 -0.00092 0.01500 0.01407 1.08513 D235 -1.01159 0.00080 -0.00110 0.01646 0.01536 -0.99623 D236 -3.11721 0.00077 -0.00090 0.01469 0.01379 -3.10341 D237 -3.08586 -0.00014 0.00214 -0.01226 -0.01010 -3.09596 D238 0.10653 -0.00009 0.00310 -0.02298 -0.01986 0.08667 D239 -0.03154 -0.00023 0.00017 -0.00349 -0.00332 -0.03485 D240 -3.12233 -0.00017 0.00113 -0.01421 -0.01308 -3.13541 D241 3.11656 -0.00021 -0.00252 0.01025 0.00775 3.12431 D242 -0.09240 0.00007 -0.00224 0.00993 0.00771 -0.08470 D243 0.05333 -0.00010 -0.00074 0.00275 0.00201 0.05533 D244 3.12755 0.00019 -0.00046 0.00243 0.00196 3.12951 D245 -3.13189 0.00017 0.00011 0.00044 0.00055 -3.13134 D246 -0.00291 0.00029 0.00040 0.00120 0.00160 -0.00131 D247 -0.03721 0.00009 -0.00078 0.01031 0.00953 -0.02768 D248 3.09177 0.00021 -0.00050 0.01107 0.01059 3.10236 D249 -0.21191 0.00028 -0.00147 0.03187 0.03041 -0.18150 D250 1.84277 0.00016 -0.00165 0.03060 0.02895 1.87172 D251 -2.28960 -0.00017 -0.00177 0.03266 0.03089 -2.25871 D252 2.97921 0.00036 -0.00053 0.02146 0.02093 3.00013 D253 -1.24930 0.00025 -0.00071 0.02018 0.01947 -1.22984 D254 0.90151 -0.00008 -0.00084 0.02224 0.02141 0.92292 D255 -3.13526 -0.00004 -0.00025 0.00086 0.00060 -3.13466 D256 0.01576 -0.00004 -0.00039 0.00186 0.00146 0.01722 D257 -0.00643 0.00009 0.00004 0.00163 0.00167 -0.00476 D258 -3.13860 0.00009 -0.00010 0.00263 0.00253 -3.13607 D259 3.13379 0.00002 0.00000 0.00074 0.00075 3.13454 D260 0.00695 -0.00028 -0.00020 -0.00260 -0.00280 0.00415 D261 0.00160 0.00002 -0.00014 0.00174 0.00161 0.00321 D262 -3.12524 -0.00028 -0.00034 -0.00160 -0.00194 -3.12717 D263 -0.04176 0.00037 0.00076 0.00029 0.00105 -0.04071 D264 -3.11922 0.00018 0.00049 0.00059 0.00108 -3.11814 D265 3.11454 0.00008 0.00057 -0.00303 -0.00247 3.11207 D266 0.03708 -0.00011 0.00029 -0.00273 -0.00244 0.03464 D267 0.44260 0.00003 -0.00379 0.02642 0.02263 0.46523 D268 2.51171 -0.00027 -0.00350 0.02271 0.01921 2.53093 D269 -1.58993 -0.00013 -0.00388 0.02665 0.02277 -1.56716 D270 -2.76522 0.00022 -0.00352 0.02605 0.02253 -2.74268 D271 -0.69611 -0.00008 -0.00322 0.02235 0.01912 -0.67699 D272 1.48543 0.00007 -0.00361 0.02629 0.02268 1.50811 D273 -0.94273 0.00017 0.00038 -0.00352 -0.00314 -0.94587 D274 -3.03782 0.00017 0.00041 -0.00361 -0.00320 -3.04103 D275 1.15318 0.00021 0.00036 -0.00324 -0.00288 1.15030 D276 1.12299 -0.00013 0.00009 -0.00408 -0.00399 1.11899 D277 -0.97211 -0.00012 0.00012 -0.00417 -0.00406 -0.97617 D278 -3.06429 -0.00009 0.00006 -0.00379 -0.00373 -3.06803 D279 -3.12868 -0.00019 0.00040 -0.00674 -0.00635 -3.13503 D280 1.05940 -0.00018 0.00043 -0.00684 -0.00641 1.05299 D281 -1.03278 -0.00015 0.00037 -0.00646 -0.00609 -1.03886 D282 -1.17655 0.00000 -0.00007 0.00288 0.00281 -1.17374 D283 3.03060 -0.00006 -0.00029 0.00400 0.00371 3.03431 D284 0.94042 -0.00014 -0.00032 0.00381 0.00350 0.94392 D285 3.01350 -0.00002 -0.00015 0.00369 0.00354 3.01704 D286 0.93747 -0.00008 -0.00037 0.00481 0.00444 0.94191 D287 -1.15272 -0.00016 -0.00040 0.00463 0.00422 -1.14849 D288 0.97628 0.00032 -0.00034 0.00711 0.00677 0.98305 D289 -1.09975 0.00026 -0.00056 0.00823 0.00767 -1.09209 D290 3.09325 0.00019 -0.00059 0.00805 0.00745 3.10070 D291 -0.90902 0.00009 -0.00061 0.00973 0.00913 -0.89989 D292 -2.99487 0.00018 -0.00068 0.01025 0.00956 -2.98530 D293 1.21003 0.00019 -0.00088 0.01177 0.01089 1.22092 D294 1.17782 -0.00010 -0.00059 0.00825 0.00765 1.18548 D295 -0.90803 -0.00001 -0.00067 0.00876 0.00809 -0.89994 D296 -2.98632 0.00000 -0.00087 0.01029 0.00942 -2.97690 D297 -3.07366 0.00001 -0.00028 0.00510 0.00482 -3.06885 D298 1.12367 0.00009 -0.00036 0.00561 0.00525 1.12892 D299 -0.95461 0.00011 -0.00056 0.00714 0.00658 -0.94804 D300 -1.05515 -0.00064 0.00047 -0.00937 -0.00889 -1.06405 D301 3.13476 -0.00066 0.00046 -0.00934 -0.00888 3.12588 D302 1.03898 -0.00058 0.00045 -0.00872 -0.00826 1.03071 D303 -3.10349 -0.00015 0.00059 -0.00887 -0.00828 -3.11177 D304 1.08642 -0.00017 0.00058 -0.00884 -0.00826 1.07816 D305 -1.00936 -0.00008 0.00057 -0.00822 -0.00765 -1.01701 D306 1.15171 0.00054 0.00018 -0.00300 -0.00282 1.14889 D307 -0.94157 0.00052 0.00017 -0.00297 -0.00280 -0.94437 D308 -3.03735 0.00060 0.00016 -0.00235 -0.00219 -3.03954 Item Value Threshold Converged? Maximum Force 0.003879 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.365828 0.001800 NO RMS Displacement 0.085667 0.001200 NO Predicted change in Energy=-8.127123D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 18:44:15 2017, MaxMem= 2147483648 cpu: 116.6 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.20D-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 0.019761 -0.045327 -1.130877 2 33 0 -1.842958 -0.123970 0.862724 3 33 0 1.853681 0.106451 0.881677 4 6 0 -3.562510 -0.929499 0.208484 5 6 0 -3.579933 -2.141241 -0.526540 6 6 0 -4.815534 -2.681929 -0.917866 7 1 0 -4.828747 -3.593517 -1.509808 8 6 0 -6.016422 -2.084961 -0.549524 9 1 0 -6.964031 -2.520576 -0.857201 10 6 0 -5.995284 -0.940201 0.246229 11 1 0 -6.934412 -0.498375 0.565388 12 6 0 -4.788498 -0.346922 0.634920 13 6 0 -2.321733 -2.908365 -0.931257 14 1 0 -1.465695 -2.494815 -0.386351 15 6 0 -2.391148 -4.395531 -0.537752 16 1 0 -2.576717 -4.509703 0.537757 17 1 0 -1.437778 -4.883929 -0.777183 18 1 0 -3.188626 -4.924117 -1.077235 19 6 0 -2.037801 -2.763937 -2.437565 20 1 0 -2.855765 -3.202045 -3.027153 21 1 0 -1.102587 -3.277271 -2.703834 22 1 0 -1.944696 -1.709183 -2.728710 23 6 0 -4.833257 0.848157 1.586752 24 1 0 -3.964678 1.485751 1.388002 25 6 0 -6.067882 1.752836 1.444688 26 1 0 -6.205201 2.107413 0.415433 27 1 0 -5.944893 2.630673 2.093513 28 1 0 -6.991056 1.246424 1.759262 29 6 0 -4.721591 0.338036 3.039253 30 1 0 -5.588380 -0.292419 3.284314 31 1 0 -4.696623 1.179726 3.746771 32 1 0 -3.811026 -0.258605 3.176940 33 6 0 -1.845814 1.775839 0.093596 34 6 0 -2.398642 2.166771 -1.167800 35 6 0 -2.334610 3.517545 -1.551041 36 1 0 -2.771010 3.810269 -2.502118 37 6 0 -1.729863 4.475605 -0.748852 38 1 0 -1.694369 5.515235 -1.065615 39 6 0 -1.158403 4.091351 0.464174 40 1 0 -0.683435 4.840342 1.090158 41 6 0 -1.195012 2.763356 0.898415 42 6 0 -3.081601 1.214840 -2.149562 43 1 0 -2.956939 0.190009 -1.791292 44 6 0 -4.592459 1.498252 -2.229891 45 1 0 -5.064542 1.420378 -1.248251 46 1 0 -5.078891 0.774377 -2.897885 47 1 0 -4.771769 2.508199 -2.626601 48 6 0 -2.474544 1.290535 -3.565294 49 1 0 -2.636464 2.275333 -4.023730 50 1 0 -2.954294 0.541977 -4.211426 51 1 0 -1.393979 1.094685 -3.556119 52 6 0 -0.625879 2.451137 2.280700 53 1 0 -0.408148 1.379010 2.328895 54 6 0 0.694907 3.167454 2.595747 55 1 0 1.451191 2.970620 1.827606 56 1 0 1.083790 2.800529 3.555077 57 1 0 0.573250 4.255936 2.685539 58 6 0 -1.692138 2.749655 3.352254 59 1 0 -1.976197 3.811723 3.327450 60 1 0 -1.307155 2.518741 4.356062 61 1 0 -2.593095 2.148330 3.181512 62 6 0 3.551412 0.953817 0.214049 63 6 0 3.528362 2.125301 -0.584719 64 6 0 4.744666 2.687831 -1.004932 65 1 0 4.725171 3.567193 -1.643386 66 6 0 5.964783 2.146939 -0.616145 67 1 0 6.897009 2.593684 -0.953232 68 6 0 5.983157 1.041233 0.233627 69 1 0 6.937646 0.642505 0.562718 70 6 0 4.797757 0.437427 0.667803 71 6 0 2.247797 2.823140 -1.042382 72 1 0 1.395463 2.400287 -0.498540 73 6 0 2.249925 4.327494 -0.713595 74 1 0 2.436488 4.499395 0.353669 75 1 0 1.273596 4.760282 -0.968011 76 1 0 3.018940 4.866387 -1.283674 77 6 0 2.000424 2.612576 -2.547992 78 1 0 2.781168 3.112633 -3.139072 79 1 0 1.025293 3.030361 -2.836862 80 1 0 2.012433 1.547934 -2.815807 81 6 0 4.877434 -0.702888 1.682408 82 1 0 4.078426 -1.422303 1.458593 83 6 0 6.191683 -1.498828 1.669279 84 1 0 6.450576 -1.863544 0.666937 85 1 0 6.093021 -2.366276 2.335423 86 1 0 7.035261 -0.899437 2.040208 87 6 0 4.637505 -0.143506 3.102778 88 1 0 5.450368 0.546962 3.370357 89 1 0 4.620972 -0.957360 3.842312 90 1 0 3.687663 0.401070 3.167630 91 6 0 1.870244 -1.795922 0.114032 92 6 0 2.440394 -2.182104 -1.143439 93 6 0 2.328198 -3.517494 -1.565822 94 1 0 2.772274 -3.801075 -2.515702 95 6 0 1.680206 -4.472768 -0.794963 96 1 0 1.610493 -5.502161 -1.138021 97 6 0 1.107732 -4.096764 0.419795 98 1 0 0.595568 -4.842515 1.018878 99 6 0 1.166100 -2.777301 0.879430 100 6 0 3.221050 -1.242505 -2.055309 101 1 0 3.106621 -0.220811 -1.685479 102 6 0 4.721454 -1.587711 -2.013066 103 1 0 5.097969 -1.591614 -0.988129 104 1 0 5.300365 -0.851446 -2.586590 105 1 0 4.893624 -2.583224 -2.447994 106 6 0 2.725550 -1.256078 -3.513425 107 1 0 2.921924 -2.219266 -4.004272 108 1 0 3.254584 -0.481785 -4.086338 109 1 0 1.647653 -1.053862 -3.574778 110 6 0 0.537058 -2.467773 2.237474 111 1 0 0.295221 -1.400420 2.271863 112 6 0 -0.775559 -3.220077 2.503197 113 1 0 -1.484918 -3.093504 1.676960 114 1 0 -1.242509 -2.827798 3.416537 115 1 0 -0.614436 -4.296536 2.654649 116 6 0 1.567242 -2.733820 3.353014 117 1 0 1.874429 -3.789629 3.349891 118 1 0 1.138656 -2.501474 4.338628 119 1 0 2.460512 -2.113339 3.209856 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760841 0.0449228 0.0390702 Leave Link 202 at Wed Mar 8 18:44:15 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9626.3845731665 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= -0.3539436269 Hartrees. Nuclear repulsion after empirical dispersion term = 9626.0306295397 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 18:44:16 2017, MaxMem= 2147483648 cpu: 0.9 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135830 LenP2D= 282400. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.95D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.09D-06 EigRej= 9.89D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.6812297959 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= 1527 1538 1548 1549 1549 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 18:54:13 2017, MaxMem= 2147483648 cpu: 3272.0 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 18:54:14 2017, MaxMem= 2147483648 cpu: 3.3 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.000225 0.003131 0.001819 Ang= -0.42 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.79026227447 Leave Link 401 at Wed Mar 8 18:55:00 2017, MaxMem= 2147483648 cpu: 255.7 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.64231148626 DIIS: error= 1.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64231148626 IErMin= 1 ErrMin= 1.76D-03 ErrMax= 1.76D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-02 BMatP= 1.04D-02 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.443 Goal= None Shift= 0.000 GapD= 0.443 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.38D-04 MaxDP=1.00D-02 OVMax= 1.98D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.38D-04 CP: 1.00D+00 E= -6346.65930887539 Delta-E= -0.016997389124 Rises=F Damp=F DIIS: error= 3.00D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.65930887539 IErMin= 2 ErrMin= 3.00D-04 ErrMax= 3.00D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.55D-04 BMatP= 1.04D-02 IDIUse=3 WtCom= 9.97D-01 WtEn= 3.00D-03 Coeff-Com: 0.274D-01 0.973D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.273D-01 0.973D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.78D-05 MaxDP=8.28D-03 DE=-1.70D-02 OVMax= 1.77D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 5.64D-05 CP: 9.99D-01 9.08D-01 E= -6346.65735385099 Delta-E= 0.001955024396 Rises=F Damp=F DIIS: error= 9.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.65930887539 IErMin= 2 ErrMin= 3.00D-04 ErrMax= 9.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.89D-03 BMatP= 2.55D-04 IDIUse=3 WtCom= 2.49D-01 WtEn= 7.51D-01 Coeff-Com: -0.342D-03 0.738D+00 0.263D+00 Coeff-En: 0.000D+00 0.817D+00 0.183D+00 Coeff: -0.852D-04 0.797D+00 0.203D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.02D-05 MaxDP=4.14D-03 DE= 1.96D-03 OVMax= 1.03D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 7.72D-06 CP: 1.00D+00 9.50D-01 4.92D-01 E= -6346.65951498600 Delta-E= -0.002161135011 Rises=F Damp=F DIIS: error= 1.53D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.65951498600 IErMin= 4 ErrMin= 1.53D-04 ErrMax= 1.53D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.86D-05 BMatP= 2.55D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.53D-03 Coeff-Com: -0.147D-02 0.426D+00 0.469D-01 0.529D+00 Coeff-En: 0.000D+00 0.306D+00 0.000D+00 0.694D+00 Coeff: -0.147D-02 0.426D+00 0.468D-01 0.529D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.05D-05 MaxDP=1.30D-03 DE=-2.16D-03 OVMax= 2.63D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.22D-06 CP: 1.00D+00 9.69D-01 3.23D-01 7.63D-01 E= -6346.65961505312 Delta-E= -0.000100067115 Rises=F Damp=F DIIS: error= 4.04D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.65961505312 IErMin= 5 ErrMin= 4.04D-05 ErrMax= 4.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.27D-06 BMatP= 8.86D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.854D-03 0.221D+00 0.470D-02 0.369D+00 0.406D+00 Coeff: -0.854D-03 0.221D+00 0.470D-02 0.369D+00 0.406D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=2.83D-04 DE=-1.00D-04 OVMax= 7.01D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.66022923198 Delta-E= -0.000614178862 Rises=F Damp=F DIIS: error= 3.68D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66022923198 IErMin= 1 ErrMin= 3.68D-05 ErrMax= 3.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.22D-06 BMatP= 9.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.82D-06 MaxDP=2.83D-04 DE=-6.14D-04 OVMax= 1.50D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -6346.66023189981 Delta-E= -0.000002667832 Rises=F Damp=F DIIS: error= 4.18D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66023189981 IErMin= 1 ErrMin= 3.68D-05 ErrMax= 4.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.58D-06 BMatP= 9.22D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.434D+00 0.566D+00 Coeff: 0.434D+00 0.566D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.33D-06 MaxDP=5.95D-04 DE=-2.67D-06 OVMax= 1.37D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.32D-06 CP: 1.00D+00 9.87D-01 E= -6346.66022564909 Delta-E= 0.000006250722 Rises=F Damp=F DIIS: error= 6.06D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66023189981 IErMin= 1 ErrMin= 3.68D-05 ErrMax= 6.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.19D-05 BMatP= 6.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.101D-01 0.570D+00 0.420D+00 Coeff: 0.101D-01 0.570D+00 0.420D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=2.60D-04 DE= 6.25D-06 OVMax= 8.21D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.49D-06 CP: 1.00D+00 9.99D-01 5.12D-01 E= -6346.66023925202 Delta-E= -0.000013602934 Rises=F Damp=F DIIS: error= 1.29D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66023925202 IErMin= 4 ErrMin= 1.29D-05 ErrMax= 1.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-07 BMatP= 6.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.581D-02 0.367D+00 0.284D+00 0.355D+00 Coeff: -0.581D-02 0.367D+00 0.284D+00 0.355D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.24D-07 MaxDP=1.10D-04 DE=-1.36D-05 OVMax= 2.10D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.86D-07 CP: 1.00D+00 1.00D+00 5.29D-01 6.80D-01 E= -6346.66023958524 Delta-E= -0.000000333224 Rises=F Damp=F DIIS: error= 5.40D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66023958524 IErMin= 5 ErrMin= 5.40D-06 ErrMax= 5.40D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.42D-08 BMatP= 3.30D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.502D-02 0.192D+00 0.151D+00 0.264D+00 0.398D+00 Coeff: -0.502D-02 0.192D+00 0.151D+00 0.264D+00 0.398D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.15D-07 MaxDP=4.58D-05 DE=-3.33D-07 OVMax= 7.94D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 1.00D+00 5.11D-01 6.44D-01 6.60D-01 E= -6346.66023963532 Delta-E= -0.000000050073 Rises=F Damp=F DIIS: error= 9.29D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.66023963532 IErMin= 6 ErrMin= 9.29D-07 ErrMax= 9.29D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.89D-09 BMatP= 4.42D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.241D-02 0.707D-01 0.567D-01 0.117D+00 0.259D+00 0.499D+00 Coeff: -0.241D-02 0.707D-01 0.567D-01 0.117D+00 0.259D+00 0.499D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.80D-08 MaxDP=1.12D-05 DE=-5.01D-08 OVMax= 1.98D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.21D-08 CP: 1.00D+00 1.00D+00 5.10D-01 6.23D-01 6.65D-01 CP: 8.07D-01 E= -6346.66023963856 Delta-E= -0.000000003243 Rises=F Damp=F DIIS: error= 5.26D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66023963856 IErMin= 7 ErrMin= 5.26D-07 ErrMax= 5.26D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.94D-10 BMatP= 3.89D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.105D-02 0.259D-01 0.210D-01 0.487D-01 0.130D+00 0.351D+00 Coeff-Com: 0.425D+00 Coeff: -0.105D-02 0.259D-01 0.210D-01 0.487D-01 0.130D+00 0.351D+00 Coeff: 0.425D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.45D-08 MaxDP=2.75D-06 DE=-3.24D-09 OVMax= 9.79D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.81D-08 CP: 1.00D+00 1.00D+00 5.10D-01 6.26D-01 6.62D-01 CP: 8.14D-01 7.04D-01 E= -6346.66023963989 Delta-E= -0.000000001326 Rises=F Damp=F DIIS: error= 1.77D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.66023963989 IErMin= 8 ErrMin= 1.77D-07 ErrMax= 1.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-10 BMatP= 7.94D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.383D-03 0.774D-02 0.641D-02 0.170D-01 0.532D-01 0.177D+00 Coeff-Com: 0.310D+00 0.429D+00 Coeff: -0.383D-03 0.774D-02 0.641D-02 0.170D-01 0.532D-01 0.177D+00 Coeff: 0.310D+00 0.429D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.02D-08 MaxDP=1.20D-06 DE=-1.33D-09 OVMax= 3.62D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 8.17D-09 CP: 1.00D+00 1.00D+00 5.10D-01 6.28D-01 6.64D-01 CP: 8.01D-01 7.32D-01 7.42D-01 E= -6346.66023963965 Delta-E= 0.000000000236 Rises=F Damp=F DIIS: error= 5.14D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -6346.66023963989 IErMin= 9 ErrMin= 5.14D-08 ErrMax= 5.14D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.77D-11 BMatP= 1.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.132D-03 0.195D-02 0.166D-02 0.533D-02 0.194D-01 0.740D-01 Coeff-Com: 0.155D+00 0.302D+00 0.440D+00 Coeff: -0.132D-03 0.195D-02 0.166D-02 0.533D-02 0.194D-01 0.740D-01 Coeff: 0.155D+00 0.302D+00 0.440D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.89D-09 MaxDP=6.89D-07 DE= 2.36D-10 OVMax= 1.24D-06 SCF Done: E(RB97D) = -6346.66023964 A.U. after 14 cycles NFock= 14 Conv=0.49D-08 -V/T= 2.0026 KE= 6.329937174040D+03 PE=-3.429466886148D+04 EE= 1.199204081826D+04 Leave Link 502 at Wed Mar 8 19:06:41 2017, MaxMem= 2147483648 cpu: 3910.9 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135830 LenP2D= 282400. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 19:06:50 2017, MaxMem= 2147483648 cpu: 53.3 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 19:06:50 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 19:08:35 2017, MaxMem= 2147483648 cpu: 588.0 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 3.22686890D-02-1.58809886D-02-5.12467629D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.001056932 -0.000041133 0.001664786 2 33 -0.000558337 -0.000204808 -0.002215046 3 33 0.000498275 -0.001032257 0.000430111 4 6 0.000359749 0.000473688 0.000026648 5 6 -0.000013675 0.000131362 0.000261379 6 6 -0.000207899 0.000671289 0.000478867 7 1 0.000236138 -0.000874917 -0.000345903 8 6 0.000590395 0.001054602 0.000445092 9 1 -0.000534202 -0.000959105 -0.000147668 10 6 0.000662902 -0.000775156 -0.001073601 11 1 -0.000879622 -0.000364482 0.000064941 12 6 0.000049222 0.000177451 -0.000268370 13 6 0.000036111 0.000232042 0.000134761 14 1 -0.000489073 -0.000733030 -0.000866238 15 6 0.000768700 -0.001935761 0.000635873 16 1 -0.000236425 -0.000802305 -0.000744355 17 1 -0.000230281 0.000269080 -0.000068394 18 1 0.000001957 0.000491729 -0.000450643 19 6 0.000114009 -0.000092337 -0.001818297 20 1 0.000082654 0.000035488 0.000504985 21 1 -0.000214187 0.000185544 0.000341346 22 1 -0.000223694 -0.000292507 0.000359760 23 6 0.000246908 0.001150118 -0.000480063 24 1 0.000261121 -0.000288619 -0.000125444 25 6 -0.002355025 0.000733216 0.000535099 26 1 0.000406127 -0.000221735 0.000101350 27 1 0.000240077 -0.000085854 -0.000194002 28 1 0.000595827 0.000054302 -0.000009527 29 6 0.000229545 -0.000020059 0.001610837 30 1 0.000046667 0.000083291 -0.000405830 31 1 0.000088146 -0.000209709 -0.000424039 32 1 -0.000380862 0.000033637 -0.000179707 33 6 -0.000552498 -0.000568376 0.000152733 34 6 0.001171385 -0.000292391 0.000576759 35 6 0.000315385 0.000403372 0.000912318 36 1 -0.000599590 -0.000174856 -0.000893348 37 6 0.000551486 -0.000458919 0.000588509 38 1 -0.000529681 0.000694520 -0.000646054 39 6 -0.000348875 -0.001008110 -0.000838129 40 1 -0.000011179 0.000964849 0.000005123 41 6 -0.000399889 -0.000397851 0.000570360 42 6 0.000892332 0.000479264 0.000087413 43 1 -0.000098426 0.000578045 0.000009253 44 6 -0.001494317 -0.000920465 -0.000207937 45 1 0.000196042 0.000185115 0.000648142 46 1 0.000319156 0.000244814 0.000022834 47 1 0.000372142 0.000012890 0.000363929 48 6 0.000982146 -0.000704709 -0.001608839 49 1 -0.000180416 0.000074219 0.000490468 50 1 0.000076234 0.000189912 0.000337926 51 1 -0.000368493 0.000112330 0.000431910 52 6 0.001286650 -0.001033319 0.000243662 53 1 -0.000212274 0.000222313 -0.000112496 54 6 0.000875399 0.002205033 0.000405504 55 1 -0.000039835 -0.000365719 -0.000598091 56 1 -0.000052819 -0.000131812 -0.000177668 57 1 -0.000208990 -0.000539149 0.000128562 58 6 -0.001268508 0.000139955 0.000925653 59 1 0.000401765 -0.000010707 -0.000121649 60 1 0.000249558 -0.000220252 -0.000403789 61 1 0.000238518 0.000091011 -0.000275583 62 6 -0.001265210 0.000175021 -0.000690355 63 6 -0.000584395 -0.000027742 0.000226555 64 6 0.000144774 -0.000226877 0.000728615 65 1 -0.000323198 0.000553897 -0.000818356 66 6 -0.000476036 -0.000877937 0.000893433 67 1 0.000598247 0.000687943 -0.000702978 68 6 -0.000859382 0.000587866 -0.001022351 69 1 0.000862311 0.000437911 -0.000006716 70 6 -0.000367297 -0.000306996 0.000583015 71 6 -0.000537318 0.000477392 0.000480690 72 1 0.000808860 0.001120506 -0.000331559 73 6 -0.001361929 0.001783506 -0.000421405 74 1 0.000161030 -0.000355898 0.000185369 75 1 0.000509966 -0.000301237 0.000155628 76 1 0.000342010 -0.000407889 0.000087513 77 6 0.000418489 -0.001361332 -0.001581204 78 1 -0.000081324 0.000232234 0.000479838 79 1 0.000332695 0.000249137 0.000168053 80 1 -0.000363747 0.000287089 0.000330178 81 6 -0.000606922 -0.001935405 0.000390474 82 1 -0.000523750 0.000458971 -0.000121781 83 6 0.002706736 0.000036556 0.000832332 84 1 -0.000688971 -0.000094043 -0.000096286 85 1 -0.000165236 -0.000031860 -0.000177062 86 1 -0.000510477 -0.000209623 -0.000088361 87 6 -0.000346899 0.000986074 0.001223439 88 1 -0.000091803 -0.000264449 -0.000238711 89 1 0.000124021 -0.000209443 -0.000491904 90 1 0.000280152 -0.000460696 -0.000270833 91 6 0.000006805 0.000692646 -0.001694613 92 6 -0.000329601 0.000304596 0.000852289 93 6 0.000136454 0.000679952 0.001154888 94 1 0.000658933 -0.000558062 -0.000901387 95 6 -0.000582286 0.000856085 0.000099270 96 1 0.000644764 -0.000947155 0.000057958 97 6 -0.000514973 -0.000239872 -0.001448044 98 1 0.000095872 -0.000887076 0.000582774 99 6 -0.000151963 -0.000065583 0.001249100 100 6 -0.001601705 0.001008413 -0.000068431 101 1 0.000960591 -0.001496739 0.000378033 102 6 0.001428114 0.000148340 -0.000850728 103 1 -0.000125596 0.000357097 0.000790629 104 1 -0.000337760 -0.000272827 0.000028800 105 1 -0.000361681 0.000176620 0.000059488 106 6 -0.000490731 -0.000811614 -0.001855436 107 1 -0.000189517 0.000013770 0.000606285 108 1 -0.000050357 0.000024245 0.000323248 109 1 0.000216037 0.000334843 0.000296190 110 6 0.000911222 0.001701488 -0.000318372 111 1 0.000157180 -0.000614456 -0.000020657 112 6 -0.001800153 -0.000733457 0.001469225 113 1 0.000615292 0.001728329 0.001413465 114 1 0.000285959 0.000357735 -0.000351498 115 1 0.000005722 0.000325187 -0.000311522 116 6 0.001098656 0.000591113 0.000769641 117 1 -0.000322735 -0.000118550 -0.000138548 118 1 -0.000192899 -0.000136708 -0.000460058 119 1 -0.000115627 -0.000035106 -0.000213438 ------------------------------------------------------------------- Cartesian Forces: Max 0.002706736 RMS 0.000686319 Leave Link 716 at Wed Mar 8 19:08:35 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/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 0.012605393 RMS 0.001388033 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 = .13880D-02 SwitMx=.10000D-02 MixMth= 1 Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 8 10 12 11 14 13 16 15 17 18 21 20 DE= 3.70D-04 DEPred=-8.13D-04 R=-4.55D-01 Trust test=-4.55D-01 RLast= 2.34D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 0 -1 0 -1 0 -1 1 0 -1 0 -1 0 -1 0 0 1 ITU= 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.60780. Iteration 1 RMS(Cart)= 0.05199415 RMS(Int)= 0.00020768 Iteration 2 RMS(Cart)= 0.00066048 RMS(Int)= 0.00000104 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000104 ITry= 1 IFail=0 DXMaxC= 2.22D-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 5.15807 -0.00239 -0.00850 0.00000 -0.00850 5.14957 R2 5.15333 0.00182 -0.00535 0.00000 -0.00535 5.14798 R3 3.79537 0.00215 -0.00450 0.00000 -0.00450 3.79087 R4 3.87317 -0.00159 -0.00424 0.00000 -0.00424 3.86894 R5 3.80114 -0.00008 -0.00415 0.00000 -0.00415 3.79699 R6 3.87674 -0.00215 -0.00346 0.00000 -0.00346 3.87328 R7 2.67841 0.00323 -0.00144 0.00000 -0.00144 2.67697 R8 2.68866 0.00107 -0.00154 0.00000 -0.00154 2.68711 R9 2.65383 0.00030 0.00038 0.00000 0.00038 2.65421 R10 2.88785 0.00021 -0.00034 0.00000 -0.00034 2.88751 R11 2.05413 0.00094 0.00087 0.00000 0.00087 2.05500 R12 2.62813 -0.00055 0.00103 0.00000 0.00103 2.62916 R13 2.05484 0.00110 0.00085 0.00000 0.00085 2.05570 R14 2.63489 -0.00085 0.00075 0.00000 0.00075 2.63564 R15 2.05193 0.00087 0.00101 0.00000 0.00101 2.05293 R16 2.64521 0.00083 -0.00019 0.00000 -0.00019 2.64502 R17 2.88838 0.00140 -0.00094 0.00000 -0.00094 2.88744 R18 2.07074 -0.00106 -0.00047 0.00000 -0.00047 2.07027 R19 2.91001 0.00120 0.00042 0.00000 0.00042 2.91043 R20 2.90947 0.00059 0.00043 0.00000 0.00043 2.90989 R21 2.07370 -0.00082 -0.00015 0.00000 -0.00015 2.07356 R22 2.07420 -0.00020 -0.00033 0.00000 -0.00033 2.07388 R23 2.07562 -0.00036 -0.00026 0.00000 -0.00026 2.07536 R24 2.07751 -0.00021 -0.00035 0.00000 -0.00035 2.07716 R25 2.07787 -0.00028 -0.00033 0.00000 -0.00033 2.07754 R26 2.07521 -0.00031 -0.00003 0.00000 -0.00003 2.07518 R27 2.07049 -0.00009 -0.00028 0.00000 -0.00028 2.07020 R28 2.90485 0.00103 0.00010 0.00000 0.00010 2.90495 R29 2.91683 0.00058 0.00005 0.00000 0.00005 2.91688 R30 2.07349 -0.00017 -0.00006 0.00000 -0.00006 2.07343 R31 2.07586 -0.00023 -0.00034 0.00000 -0.00034 2.07552 R32 2.07669 -0.00032 -0.00034 0.00000 -0.00034 2.07635 R33 2.07771 -0.00028 -0.00033 0.00000 -0.00033 2.07738 R34 2.07840 -0.00037 -0.00022 0.00000 -0.00022 2.07818 R35 2.07359 -0.00040 -0.00007 0.00000 -0.00007 2.07353 R36 2.70539 -0.00193 -0.00091 0.00000 -0.00091 2.70448 R37 2.70334 0.00000 -0.00119 0.00000 -0.00119 2.70216 R38 2.65610 0.00012 0.00029 0.00000 0.00029 2.65640 R39 2.88854 -0.00042 -0.00049 0.00000 -0.00049 2.88805 R40 2.05336 0.00107 0.00092 0.00000 0.00092 2.05428 R41 2.62332 0.00003 0.00076 0.00000 0.00076 2.62408 R42 2.05488 0.00108 0.00083 0.00000 0.00083 2.05571 R43 2.63591 0.00016 0.00084 0.00000 0.00085 2.63676 R44 2.05141 0.00093 0.00103 0.00000 0.00103 2.05243 R45 2.64121 0.00096 -0.00020 0.00000 -0.00020 2.64101 R46 2.88585 0.00061 -0.00148 0.00000 -0.00148 2.88436 R47 2.06506 -0.00038 -0.00003 0.00000 -0.00003 2.06503 R48 2.90887 0.00077 0.00045 0.00000 0.00045 2.90932 R49 2.91444 0.00052 -0.00010 0.00000 -0.00010 2.91433 R50 2.06365 0.00053 0.00022 0.00000 0.00022 2.06387 R51 2.07597 -0.00023 -0.00030 0.00000 -0.00030 2.07567 R52 2.07829 -0.00044 -0.00029 0.00000 -0.00029 2.07800 R53 2.07544 -0.00018 -0.00022 0.00000 -0.00022 2.07521 R54 2.07697 -0.00028 -0.00036 0.00000 -0.00036 2.07661 R55 2.07531 -0.00033 -0.00030 0.00000 -0.00030 2.07502 R56 2.06939 -0.00033 -0.00041 0.00000 -0.00041 2.06898 R57 2.90111 0.00131 0.00019 0.00000 0.00019 2.90130 R58 2.91180 0.00037 0.00069 0.00000 0.00069 2.91250 R59 2.07074 0.00039 0.00013 0.00000 0.00013 2.07087 R60 2.07541 -0.00021 -0.00033 0.00000 -0.00033 2.07508 R61 2.07669 -0.00030 -0.00031 0.00000 -0.00031 2.07637 R62 2.07809 -0.00027 -0.00036 0.00000 -0.00036 2.07773 R63 2.07798 -0.00033 -0.00028 0.00000 -0.00028 2.07770 R64 2.07222 -0.00021 0.00018 0.00000 0.00018 2.07240 R65 2.67977 0.00153 -0.00165 0.00000 -0.00166 2.67812 R66 2.68974 -0.00023 -0.00101 0.00000 -0.00101 2.68873 R67 2.65398 0.00025 0.00047 0.00000 0.00047 2.65445 R68 2.88843 -0.00034 -0.00020 0.00000 -0.00020 2.88823 R69 2.05388 0.00103 0.00093 0.00000 0.00093 2.05481 R70 2.62693 0.00000 0.00092 0.00000 0.00092 2.62785 R71 2.05473 0.00115 0.00088 0.00000 0.00088 2.05561 R72 2.63550 -0.00035 0.00086 0.00000 0.00086 2.63636 R73 2.05132 0.00091 0.00111 0.00000 0.00111 2.05243 R74 2.64444 0.00100 -0.00048 0.00000 -0.00048 2.64396 R75 2.88831 0.00143 -0.00184 0.00000 -0.00184 2.88647 R76 2.07099 -0.00122 -0.00045 0.00000 -0.00045 2.07054 R77 2.90992 0.00080 0.00029 0.00000 0.00029 2.91021 R78 2.91066 0.00082 0.00047 0.00000 0.00047 2.91113 R79 2.07303 -0.00003 -0.00011 0.00000 -0.00011 2.07292 R80 2.07462 -0.00044 -0.00021 0.00000 -0.00021 2.07441 R81 2.07593 -0.00018 -0.00029 0.00000 -0.00029 2.07564 R82 2.07783 -0.00026 -0.00040 0.00000 -0.00040 2.07743 R83 2.07773 -0.00041 -0.00032 0.00000 -0.00032 2.07741 R84 2.07469 -0.00042 -0.00022 0.00000 -0.00022 2.07447 R85 2.07532 -0.00033 -0.00077 0.00000 -0.00077 2.07454 R86 2.90363 0.00134 0.00009 0.00000 0.00009 2.90372 R87 2.92018 0.00022 0.00035 0.00000 0.00035 2.92053 R88 2.07417 -0.00018 -0.00005 0.00000 -0.00005 2.07412 R89 2.07522 -0.00019 -0.00033 0.00000 -0.00033 2.07488 R90 2.07739 -0.00037 -0.00036 0.00000 -0.00036 2.07703 R91 2.07792 -0.00026 -0.00039 0.00000 -0.00039 2.07753 R92 2.07830 -0.00031 -0.00024 0.00000 -0.00024 2.07807 R93 2.07265 -0.00026 -0.00004 0.00000 -0.00004 2.07261 R94 2.70926 -0.00128 -0.00012 0.00000 -0.00012 2.70915 R95 2.70221 -0.00059 -0.00096 0.00000 -0.00096 2.70126 R96 2.65522 0.00090 0.00014 0.00000 0.00013 2.65536 R97 2.88069 -0.00009 -0.00092 0.00000 -0.00092 2.87977 R98 2.05268 0.00123 0.00087 0.00000 0.00087 2.05354 R99 2.62302 0.00124 0.00055 0.00000 0.00055 2.62357 R100 2.05468 0.00114 0.00085 0.00000 0.00085 2.05553 R101 2.63530 0.00057 0.00063 0.00000 0.00063 2.63592 R102 2.05047 0.00099 0.00108 0.00000 0.00108 2.05155 R103 2.64268 0.00033 -0.00019 0.00000 -0.00019 2.64249 R104 2.88812 0.00192 -0.00115 0.00000 -0.00115 2.88697 R105 2.06467 -0.00175 -0.00053 0.00000 -0.00053 2.06415 R106 2.91052 0.00071 0.00088 0.00000 0.00088 2.91141 R107 2.91031 0.00086 -0.00051 0.00000 -0.00051 2.90980 R108 2.06342 0.00081 0.00012 0.00000 0.00012 2.06353 R109 2.07539 -0.00023 -0.00026 0.00000 -0.00026 2.07513 R110 2.07857 -0.00038 -0.00034 0.00000 -0.00034 2.07823 R111 2.07631 -0.00024 -0.00025 0.00000 -0.00025 2.07606 R112 2.07667 -0.00023 -0.00038 0.00000 -0.00038 2.07628 R113 2.07570 -0.00032 -0.00021 0.00000 -0.00021 2.07549 R114 2.06915 -0.00051 -0.00029 0.00000 -0.00029 2.06886 R115 2.90276 0.00005 0.00043 0.00000 0.00043 2.90319 R116 2.91318 0.00040 0.00052 0.00000 0.00052 2.91370 R117 2.07171 -0.00214 -0.00012 0.00000 -0.00012 2.07159 R118 2.07536 -0.00031 -0.00028 0.00000 -0.00028 2.07508 R119 2.07669 -0.00033 -0.00025 0.00000 -0.00025 2.07644 R120 2.07793 -0.00021 -0.00037 0.00000 -0.00037 2.07756 R121 2.07793 -0.00033 -0.00029 0.00000 -0.00029 2.07764 R122 2.07304 0.00002 0.00021 0.00000 0.00021 2.07326 A1 1.49223 0.01261 -0.00545 0.00000 -0.00545 1.48678 A2 1.93683 0.00024 0.00156 0.00000 0.00156 1.93838 A3 1.26627 0.00177 0.00080 0.00000 0.00079 1.26707 A4 1.82175 -0.00573 -0.00650 0.00000 -0.00650 1.81525 A5 1.92421 -0.00264 -0.00524 0.00000 -0.00525 1.91896 A6 1.24260 0.00050 -0.00096 0.00000 -0.00097 1.24163 A7 1.83344 0.00528 0.00383 0.00000 0.00383 1.83727 A8 2.12040 0.00684 0.00189 0.00000 0.00189 2.12229 A9 2.06677 -0.00538 -0.00297 0.00000 -0.00296 2.06381 A10 2.08852 -0.00129 0.00154 0.00000 0.00154 2.09006 A11 2.07657 -0.00045 -0.00050 0.00000 -0.00050 2.07607 A12 2.16082 0.00426 -0.00122 0.00000 -0.00122 2.15960 A13 2.04579 -0.00381 0.00173 0.00000 0.00173 2.04752 A14 2.07753 -0.00026 0.00008 0.00000 0.00008 2.07761 A15 2.11842 0.00091 -0.00048 0.00000 -0.00048 2.11794 A16 2.08715 -0.00065 0.00041 0.00000 0.00041 2.08755 A17 2.10087 -0.00013 -0.00018 0.00000 -0.00018 2.10068 A18 2.08343 0.00013 0.00045 0.00000 0.00045 2.08388 A19 2.09856 0.00001 -0.00018 0.00000 -0.00018 2.09838 A20 2.08140 -0.00042 0.00125 0.00000 0.00125 2.08265 A21 2.11708 0.00009 -0.00093 0.00000 -0.00092 2.11616 A22 2.08468 0.00033 -0.00034 0.00000 -0.00034 2.08434 A23 2.07843 0.00065 0.00026 0.00000 0.00026 2.07869 A24 2.13180 -0.00121 -0.00147 0.00000 -0.00146 2.13033 A25 2.07039 0.00056 0.00150 0.00000 0.00150 2.07189 A26 1.89869 -0.00026 -0.00012 0.00000 -0.00012 1.89857 A27 1.96059 0.00099 -0.00111 0.00000 -0.00111 1.95948 A28 1.94320 -0.00033 -0.00019 0.00000 -0.00019 1.94300 A29 1.84691 0.00088 0.00126 0.00000 0.00126 1.84817 A30 1.88288 0.00008 -0.00120 0.00000 -0.00120 1.88168 A31 1.92721 -0.00132 0.00139 0.00000 0.00139 1.92860 A32 1.93751 0.00079 -0.00123 0.00000 -0.00123 1.93628 A33 1.91221 -0.00034 -0.00026 0.00000 -0.00026 1.91196 A34 1.95194 -0.00085 -0.00163 0.00000 -0.00163 1.95031 A35 1.89060 0.00010 0.00094 0.00000 0.00094 1.89154 A36 1.88445 -0.00005 0.00096 0.00000 0.00096 1.88541 A37 1.88532 0.00037 0.00137 0.00000 0.00137 1.88669 A38 1.92847 -0.00055 -0.00028 0.00000 -0.00028 1.92819 A39 1.92834 -0.00028 -0.00078 0.00000 -0.00078 1.92756 A40 1.94456 -0.00017 -0.00185 0.00000 -0.00185 1.94271 A41 1.89326 0.00039 0.00072 0.00000 0.00072 1.89399 A42 1.87932 0.00031 0.00140 0.00000 0.00141 1.88073 A43 1.88819 0.00034 0.00092 0.00000 0.00092 1.88911 A44 1.89528 -0.00041 -0.00062 0.00000 -0.00062 1.89466 A45 2.01101 0.00064 -0.00233 0.00000 -0.00233 2.00868 A46 1.90233 0.00000 0.00092 0.00000 0.00092 1.90324 A47 1.85195 0.00016 0.00135 0.00000 0.00135 1.85331 A48 1.88144 0.00027 -0.00121 0.00000 -0.00121 1.88024 A49 1.91727 -0.00068 0.00186 0.00000 0.00186 1.91913 A50 1.95778 -0.00043 -0.00172 0.00000 -0.00172 1.95606 A51 1.90265 0.00004 -0.00035 0.00000 -0.00035 1.90230 A52 1.95741 -0.00062 -0.00156 0.00000 -0.00156 1.95585 A53 1.88580 0.00027 0.00107 0.00000 0.00107 1.88687 A54 1.88841 0.00043 0.00091 0.00000 0.00091 1.88932 A55 1.86840 0.00038 0.00191 0.00000 0.00191 1.87031 A56 1.92007 -0.00034 -0.00021 0.00000 -0.00021 1.91987 A57 1.93273 -0.00035 -0.00111 0.00000 -0.00111 1.93162 A58 1.93672 -0.00002 -0.00100 0.00000 -0.00100 1.93572 A59 1.88950 0.00035 0.00102 0.00000 0.00102 1.89052 A60 1.89067 0.00021 0.00089 0.00000 0.00089 1.89157 A61 1.89289 0.00018 0.00051 0.00000 0.00051 1.89340 A62 2.19480 -0.00362 -0.00155 0.00000 -0.00154 2.19325 A63 2.01319 0.00282 0.00063 0.00000 0.00063 2.01382 A64 2.07473 0.00080 0.00103 0.00000 0.00103 2.07575 A65 2.07725 0.00048 -0.00029 0.00000 -0.00029 2.07696 A66 2.17534 -0.00245 -0.00047 0.00000 -0.00047 2.17487 A67 2.03055 0.00197 0.00072 0.00000 0.00072 2.03127 A68 2.07061 0.00039 0.00007 0.00000 0.00007 2.07068 A69 2.12414 -0.00047 -0.00048 0.00000 -0.00048 2.12365 A70 2.08844 0.00007 0.00041 0.00000 0.00041 2.08885 A71 2.10101 -0.00002 -0.00008 0.00000 -0.00008 2.10092 A72 2.08390 -0.00006 0.00018 0.00000 0.00018 2.08408 A73 2.09825 0.00008 -0.00010 0.00000 -0.00010 2.09815 A74 2.08364 -0.00035 0.00077 0.00000 0.00077 2.08441 A75 2.11905 0.00027 -0.00047 0.00000 -0.00047 2.11859 A76 2.08044 0.00008 -0.00029 0.00000 -0.00029 2.08015 A77 2.08635 -0.00105 -0.00006 0.00000 -0.00006 2.08629 A78 2.13844 0.00052 -0.00050 0.00000 -0.00050 2.13795 A79 2.05524 0.00056 0.00082 0.00000 0.00082 2.05607 A80 1.89916 -0.00024 0.00056 0.00000 0.00056 1.89972 A81 1.93628 -0.00017 -0.00045 0.00000 -0.00045 1.93583 A82 1.96401 0.00006 -0.00028 0.00000 -0.00028 1.96373 A83 1.87732 -0.00023 -0.00007 0.00000 -0.00007 1.87725 A84 1.87767 -0.00008 -0.00013 0.00000 -0.00013 1.87754 A85 1.90647 0.00064 0.00038 0.00000 0.00038 1.90685 A86 1.94364 -0.00058 -0.00147 0.00000 -0.00147 1.94217 A87 1.92306 -0.00030 -0.00063 0.00000 -0.00063 1.92243 A88 1.92616 -0.00009 -0.00055 0.00000 -0.00055 1.92561 A89 1.88408 0.00041 0.00114 0.00000 0.00114 1.88523 A90 1.89574 0.00029 0.00071 0.00000 0.00071 1.89645 A91 1.88975 0.00032 0.00091 0.00000 0.00091 1.89066 A92 1.94889 -0.00057 -0.00122 0.00000 -0.00122 1.94767 A93 1.91178 -0.00007 -0.00052 0.00000 -0.00052 1.91126 A94 1.95074 -0.00051 -0.00158 0.00000 -0.00158 1.94916 A95 1.87649 0.00042 0.00145 0.00000 0.00145 1.87795 A96 1.88437 0.00046 0.00114 0.00000 0.00114 1.88551 A97 1.88908 0.00033 0.00092 0.00000 0.00092 1.89001 A98 1.89031 -0.00001 -0.00062 0.00000 -0.00062 1.88968 A99 1.99434 -0.00050 -0.00336 0.00000 -0.00336 1.99097 A100 1.90918 0.00025 0.00069 0.00000 0.00069 1.90987 A101 1.85118 0.00017 0.00135 0.00000 0.00135 1.85254 A102 1.87198 -0.00008 0.00067 0.00000 0.00067 1.87266 A103 1.94146 0.00018 0.00146 0.00000 0.00146 1.94292 A104 1.94562 -0.00056 -0.00149 0.00000 -0.00149 1.94413 A105 1.90499 0.00018 -0.00034 0.00000 -0.00034 1.90464 A106 1.96458 -0.00065 -0.00200 0.00000 -0.00200 1.96257 A107 1.88380 0.00033 0.00140 0.00000 0.00140 1.88521 A108 1.88767 0.00049 0.00089 0.00000 0.00089 1.88856 A109 1.87417 0.00028 0.00181 0.00000 0.00181 1.87598 A110 1.92855 -0.00026 -0.00073 0.00000 -0.00073 1.92783 A111 1.93037 -0.00041 -0.00063 0.00000 -0.00063 1.92975 A112 1.93267 -0.00030 -0.00082 0.00000 -0.00082 1.93185 A113 1.89003 0.00036 0.00079 0.00000 0.00079 1.89082 A114 1.89006 0.00033 0.00076 0.00000 0.00076 1.89082 A115 1.89087 0.00032 0.00070 0.00000 0.00070 1.89157 A116 2.11911 0.00499 -0.00275 0.00000 -0.00275 2.11636 A117 2.07192 -0.00518 0.00190 0.00000 0.00190 2.07383 A118 2.08692 0.00018 0.00126 0.00000 0.00126 2.08818 A119 2.07756 -0.00066 -0.00030 0.00000 -0.00030 2.07726 A120 2.16450 0.00259 -0.00232 0.00000 -0.00232 2.16219 A121 2.04106 -0.00193 0.00265 0.00000 0.00265 2.04371 A122 2.07635 -0.00004 0.00031 0.00000 0.00031 2.07667 A123 2.11836 0.00037 -0.00074 0.00000 -0.00074 2.11762 A124 2.08846 -0.00034 0.00041 0.00000 0.00042 2.08887 A125 2.10127 -0.00018 -0.00012 0.00000 -0.00012 2.10116 A126 2.08342 0.00026 0.00043 0.00000 0.00043 2.08384 A127 2.09827 -0.00008 -0.00027 0.00000 -0.00027 2.09799 A128 2.08005 -0.00026 0.00160 0.00000 0.00160 2.08165 A129 2.11762 -0.00015 -0.00073 0.00000 -0.00073 2.11689 A130 2.08552 0.00041 -0.00087 0.00000 -0.00087 2.08465 A131 2.07864 -0.00001 0.00003 0.00000 0.00003 2.07867 A132 2.12697 -0.00184 0.00055 0.00000 0.00055 2.12752 A133 2.07569 0.00189 -0.00033 0.00000 -0.00033 2.07537 A134 1.90375 -0.00005 -0.00022 0.00000 -0.00022 1.90353 A135 1.96160 0.00001 -0.00136 0.00000 -0.00136 1.96025 A136 1.94424 -0.00033 0.00089 0.00000 0.00089 1.94513 A137 1.84633 -0.00015 0.00085 0.00000 0.00085 1.84719 A138 1.88328 0.00026 -0.00177 0.00000 -0.00177 1.88151 A139 1.92036 0.00028 0.00154 0.00000 0.00154 1.92191 A140 1.94019 -0.00040 -0.00118 0.00000 -0.00118 1.93901 A141 1.91178 -0.00040 0.00017 0.00000 0.00017 1.91195 A142 1.94917 -0.00051 -0.00200 0.00000 -0.00200 1.94717 A143 1.89118 0.00038 0.00088 0.00000 0.00088 1.89206 A144 1.88489 0.00049 0.00102 0.00000 0.00102 1.88591 A145 1.88484 0.00050 0.00127 0.00000 0.00127 1.88611 A146 1.92758 -0.00057 0.00005 0.00000 0.00005 1.92763 A147 1.92550 -0.00006 -0.00101 0.00000 -0.00101 1.92449 A148 1.94901 -0.00026 -0.00235 0.00000 -0.00235 1.94666 A149 1.89200 0.00027 0.00089 0.00000 0.00088 1.89288 A150 1.87771 0.00049 0.00212 0.00000 0.00212 1.87983 A151 1.89029 0.00017 0.00047 0.00000 0.00047 1.89077 A152 1.89180 -0.00024 0.00057 0.00000 0.00057 1.89237 A153 2.01019 0.00010 -0.00370 0.00000 -0.00370 2.00648 A154 1.90921 0.00014 0.00007 0.00000 0.00007 1.90928 A155 1.85586 0.00012 0.00181 0.00000 0.00181 1.85768 A156 1.88756 -0.00015 -0.00091 0.00000 -0.00091 1.88665 A157 1.90516 0.00001 0.00228 0.00000 0.00228 1.90745 A158 1.96241 -0.00090 -0.00165 0.00000 -0.00165 1.96075 A159 1.90409 0.00011 -0.00059 0.00000 -0.00059 1.90349 A160 1.95092 -0.00039 -0.00171 0.00000 -0.00171 1.94920 A161 1.88880 0.00037 0.00100 0.00000 0.00100 1.88980 A162 1.88421 0.00059 0.00122 0.00000 0.00122 1.88543 A163 1.87021 0.00030 0.00201 0.00000 0.00201 1.87222 A164 1.91368 -0.00004 -0.00008 0.00000 -0.00008 1.91359 A165 1.93107 -0.00052 -0.00086 0.00000 -0.00086 1.93021 A166 1.94824 -0.00058 -0.00188 0.00000 -0.00188 1.94636 A167 1.88826 0.00038 0.00111 0.00000 0.00111 1.88937 A168 1.89023 0.00037 0.00114 0.00000 0.00114 1.89137 A169 1.89088 0.00044 0.00070 0.00000 0.00070 1.89158 A170 2.19099 0.00775 0.00232 0.00000 0.00233 2.19332 A171 2.01768 -0.00968 -0.00253 0.00000 -0.00253 2.01514 A172 2.07195 0.00198 -0.00005 0.00000 -0.00005 2.07190 A173 2.08049 -0.00167 0.00027 0.00000 0.00027 2.08076 A174 2.16795 0.00093 0.00021 0.00000 0.00022 2.16817 A175 2.03406 0.00076 -0.00070 0.00000 -0.00069 2.03337 A176 2.06957 0.00006 0.00003 0.00000 0.00003 2.06960 A177 2.12282 0.00034 -0.00036 0.00000 -0.00036 2.12246 A178 2.09074 -0.00039 0.00032 0.00000 0.00032 2.09106 A179 2.10166 -0.00025 0.00001 0.00000 0.00001 2.10167 A180 2.08270 0.00053 -0.00001 0.00000 -0.00001 2.08269 A181 2.09878 -0.00027 0.00000 0.00000 0.00000 2.09878 A182 2.08219 0.00028 0.00076 0.00000 0.00076 2.08295 A183 2.12183 -0.00130 -0.00039 0.00000 -0.00039 2.12144 A184 2.07911 0.00103 -0.00039 0.00000 -0.00039 2.07872 A185 2.08537 0.00019 0.00060 0.00000 0.00059 2.08597 A186 2.14041 -0.00629 -0.00039 0.00000 -0.00039 2.14002 A187 2.05552 0.00600 -0.00020 0.00000 -0.00020 2.05532 A188 1.89681 -0.00010 0.00061 0.00000 0.00061 1.89742 A189 1.92232 0.00027 -0.00167 0.00000 -0.00167 1.92065 A190 1.97812 -0.00047 -0.00093 0.00000 -0.00093 1.97719 A191 1.87794 -0.00017 0.00123 0.00000 0.00123 1.87917 A192 1.87028 0.00011 0.00037 0.00000 0.00037 1.87065 A193 1.91497 0.00037 0.00057 0.00000 0.00058 1.91555 A194 1.94170 -0.00037 -0.00085 0.00000 -0.00085 1.94086 A195 1.92722 -0.00041 -0.00080 0.00000 -0.00080 1.92642 A196 1.92250 -0.00007 -0.00079 0.00000 -0.00079 1.92171 A197 1.88685 0.00039 0.00083 0.00000 0.00083 1.88768 A198 1.89015 0.00026 0.00073 0.00000 0.00073 1.89087 A199 1.89416 0.00024 0.00097 0.00000 0.00097 1.89513 A200 1.95324 -0.00045 -0.00142 0.00000 -0.00142 1.95182 A201 1.90975 -0.00007 -0.00065 0.00000 -0.00065 1.90910 A202 1.94657 -0.00045 -0.00157 0.00000 -0.00157 1.94500 A203 1.87415 0.00045 0.00149 0.00000 0.00149 1.87564 A204 1.88791 0.00034 0.00131 0.00000 0.00132 1.88922 A205 1.88976 0.00024 0.00103 0.00000 0.00103 1.89079 A206 1.89256 -0.00072 0.00052 0.00000 0.00052 1.89308 A207 1.98913 0.00432 -0.00262 0.00000 -0.00262 1.98651 A208 1.91028 -0.00228 -0.00055 0.00000 -0.00055 1.90973 A209 1.85797 -0.00104 0.00266 0.00000 0.00266 1.86063 A210 1.86826 0.00103 0.00008 0.00000 0.00008 1.86834 A211 1.94051 -0.00141 0.00016 0.00000 0.00017 1.94067 A212 1.94550 -0.00020 -0.00142 0.00000 -0.00142 1.94408 A213 1.90949 -0.00070 -0.00003 0.00000 -0.00003 1.90946 A214 1.95875 -0.00011 -0.00205 0.00000 -0.00205 1.95670 A215 1.88643 0.00014 0.00095 0.00000 0.00095 1.88738 A216 1.88791 0.00048 0.00108 0.00000 0.00109 1.88900 A217 1.87298 0.00044 0.00169 0.00000 0.00169 1.87468 A218 1.92873 -0.00026 -0.00086 0.00000 -0.00086 1.92787 A219 1.93017 -0.00046 -0.00064 0.00000 -0.00064 1.92953 A220 1.93062 -0.00020 -0.00019 0.00000 -0.00019 1.93043 A221 1.89054 0.00035 0.00078 0.00000 0.00078 1.89132 A222 1.89151 0.00030 0.00024 0.00000 0.00024 1.89174 A223 1.89108 0.00030 0.00073 0.00000 0.00073 1.89181 D1 -2.76778 -0.00978 -0.00521 0.00000 -0.00521 -2.77299 D2 1.78564 -0.00401 0.00208 0.00000 0.00208 1.78772 D3 -2.73138 0.00020 -0.01630 0.00000 -0.01630 -2.74768 D4 1.81350 -0.00653 -0.02171 0.00000 -0.02170 1.79179 D5 0.83791 -0.00298 -0.00299 0.00000 -0.00299 0.83492 D6 -2.43539 -0.00154 0.00131 0.00000 0.00131 -2.43409 D7 2.17331 -0.00292 -0.00405 0.00000 -0.00405 2.16926 D8 -1.09999 -0.00148 0.00025 0.00000 0.00026 -1.09974 D9 1.29250 0.00179 -0.00544 0.00000 -0.00544 1.28707 D10 -1.81556 0.00183 -0.00977 0.00000 -0.00977 -1.82533 D11 -0.59005 -0.00019 -0.00883 0.00000 -0.00883 -0.59888 D12 2.58507 -0.00014 -0.01316 0.00000 -0.01316 2.57191 D13 0.79436 0.00154 0.02972 0.00000 0.02972 0.82408 D14 -2.45746 0.00138 0.03423 0.00000 0.03423 -2.42323 D15 2.10567 0.00325 0.02888 0.00000 0.02889 2.13456 D16 -1.14616 0.00308 0.03340 0.00000 0.03340 -1.11276 D17 1.29805 -0.00695 -0.03621 0.00000 -0.03621 1.26184 D18 -1.76527 -0.00764 -0.03230 0.00000 -0.03230 -1.79757 D19 -0.56389 -0.00276 -0.02936 0.00000 -0.02936 -0.59325 D20 2.65597 -0.00345 -0.02545 0.00000 -0.02545 2.63053 D21 3.10292 0.00051 0.00002 0.00000 0.00002 3.10294 D22 -0.04196 -0.00060 0.00012 0.00000 0.00011 -0.04184 D23 0.09465 -0.00066 -0.00402 0.00000 -0.00402 0.09063 D24 -3.05023 -0.00177 -0.00392 0.00000 -0.00392 -3.05415 D25 -3.08200 -0.00135 0.00145 0.00000 0.00145 -3.08056 D26 -0.01854 -0.00125 0.00626 0.00000 0.00626 -0.01229 D27 -0.06965 0.00070 0.00571 0.00000 0.00570 -0.06395 D28 2.99381 0.00080 0.01051 0.00000 0.01051 3.00432 D29 3.10654 -0.00022 -0.00055 0.00000 -0.00055 3.10599 D30 -0.04941 0.00005 -0.00031 0.00000 -0.00031 -0.04972 D31 -0.03198 0.00080 -0.00064 0.00000 -0.00064 -0.03263 D32 3.09525 0.00107 -0.00039 0.00000 -0.00039 3.09486 D33 0.21033 0.00075 -0.00684 0.00000 -0.00684 0.20349 D34 2.24908 0.00225 -0.00601 0.00000 -0.00601 2.24307 D35 -1.86234 0.00101 -0.00517 0.00000 -0.00517 -1.86750 D36 -2.93449 -0.00033 -0.00674 0.00000 -0.00674 -2.94124 D37 -0.89574 0.00117 -0.00592 0.00000 -0.00592 -0.90166 D38 1.27603 -0.00007 -0.00507 0.00000 -0.00507 1.27095 D39 -3.13591 -0.00010 -0.00059 0.00000 -0.00059 -3.13650 D40 -0.02169 0.00037 0.00300 0.00000 0.00300 -0.01869 D41 -0.00875 0.00018 -0.00035 0.00000 -0.00035 -0.00910 D42 3.10547 0.00064 0.00324 0.00000 0.00324 3.10871 D43 -3.09957 -0.00041 -0.00384 0.00000 -0.00384 -3.10340 D44 0.04787 -0.00026 -0.00124 0.00000 -0.00124 0.04664 D45 0.01469 0.00006 -0.00025 0.00000 -0.00025 0.01444 D46 -3.12106 0.00020 0.00235 0.00000 0.00235 -3.11871 D47 -0.00201 -0.00022 -0.00314 0.00000 -0.00314 -0.00516 D48 -3.06825 -0.00023 -0.00766 0.00000 -0.00766 -3.07590 D49 -3.13775 -0.00007 -0.00054 0.00000 -0.00054 -3.13829 D50 0.07921 -0.00008 -0.00506 0.00000 -0.00506 0.07415 D51 0.58560 -0.00004 -0.00820 0.00000 -0.00820 0.57740 D52 2.65938 0.00029 -0.00841 0.00000 -0.00841 2.65097 D53 -1.45967 -0.00014 -0.00692 0.00000 -0.00692 -1.46659 D54 -2.63378 0.00006 -0.00346 0.00000 -0.00346 -2.63724 D55 -0.55999 0.00039 -0.00368 0.00000 -0.00368 -0.56367 D56 1.60414 -0.00004 -0.00218 0.00000 -0.00218 1.60196 D57 -0.97744 -0.00010 -0.00730 0.00000 -0.00730 -0.98474 D58 -3.06478 -0.00050 -0.00753 0.00000 -0.00753 -3.07231 D59 1.12852 -0.00019 -0.00804 0.00000 -0.00804 1.12048 D60 1.09205 0.00067 -0.00727 0.00000 -0.00727 1.08478 D61 -0.99529 0.00027 -0.00750 0.00000 -0.00750 -1.00279 D62 -3.08517 0.00058 -0.00801 0.00000 -0.00801 -3.09318 D63 3.12517 0.00060 -0.00728 0.00000 -0.00728 3.11789 D64 1.03782 0.00020 -0.00751 0.00000 -0.00751 1.03031 D65 -1.05206 0.00050 -0.00802 0.00000 -0.00802 -1.06008 D66 -1.09727 -0.00030 0.00554 0.00000 0.00554 -1.09173 D67 3.09061 -0.00025 0.00533 0.00000 0.00533 3.09593 D68 0.99113 -0.00038 0.00591 0.00000 0.00591 0.99704 D69 3.10381 0.00016 0.00655 0.00000 0.00655 3.11036 D70 1.00850 0.00021 0.00634 0.00000 0.00634 1.01484 D71 -1.09098 0.00008 0.00692 0.00000 0.00692 -1.08406 D72 1.09319 -0.00024 0.00499 0.00000 0.00499 1.09818 D73 -1.00212 -0.00018 0.00477 0.00000 0.00477 -0.99735 D74 -3.10160 -0.00031 0.00536 0.00000 0.00535 -3.09625 D75 -0.94806 0.00016 -0.00472 0.00000 -0.00472 -0.95278 D76 -3.03589 0.00007 -0.00475 0.00000 -0.00475 -3.04064 D77 1.18136 -0.00005 -0.00594 0.00000 -0.00594 1.17542 D78 1.14965 0.00016 -0.00596 0.00000 -0.00596 1.14369 D79 -0.93818 0.00006 -0.00599 0.00000 -0.00599 -0.94417 D80 -3.00412 -0.00006 -0.00718 0.00000 -0.00718 -3.01130 D81 -3.10432 0.00022 -0.00570 0.00000 -0.00570 -3.11002 D82 1.09104 0.00013 -0.00573 0.00000 -0.00573 1.08531 D83 -0.97490 0.00001 -0.00692 0.00000 -0.00692 -0.98182 D84 -1.10650 -0.00022 -0.00279 0.00000 -0.00279 -1.10929 D85 3.08867 -0.00021 -0.00322 0.00000 -0.00322 3.08545 D86 0.98552 -0.00019 -0.00245 0.00000 -0.00245 0.98307 D87 3.12265 0.00011 -0.00188 0.00000 -0.00188 3.12078 D88 1.03463 0.00012 -0.00230 0.00000 -0.00230 1.03233 D89 -1.06851 0.00013 -0.00154 0.00000 -0.00154 -1.07005 D90 1.11208 0.00012 -0.00380 0.00000 -0.00380 1.10829 D91 -0.97593 0.00013 -0.00422 0.00000 -0.00422 -0.98016 D92 -3.07908 0.00015 -0.00346 0.00000 -0.00346 -3.08254 D93 3.13025 -0.00063 -0.00618 0.00000 -0.00618 3.12407 D94 -0.00001 -0.00048 -0.00289 0.00000 -0.00289 -0.00290 D95 -0.04595 -0.00064 -0.00172 0.00000 -0.00172 -0.04767 D96 3.10698 -0.00049 0.00157 0.00000 0.00157 3.10855 D97 -3.12925 0.00035 0.00660 0.00000 0.00660 -3.12265 D98 -0.07478 0.00094 0.01036 0.00000 0.01036 -0.06443 D99 0.04342 0.00049 0.00264 0.00000 0.00264 0.04605 D100 3.09788 0.00107 0.00639 0.00000 0.00639 3.10427 D101 -3.12382 0.00024 0.00072 0.00000 0.00072 -3.12310 D102 0.01941 0.00033 -0.00020 0.00000 -0.00020 0.01921 D103 0.00737 0.00008 -0.00231 0.00000 -0.00231 0.00506 D104 -3.13259 0.00017 -0.00323 0.00000 -0.00323 -3.13582 D105 -0.12922 -0.00034 -0.00845 0.00000 -0.00845 -0.13767 D106 1.93279 -0.00087 -0.00845 0.00000 -0.00845 1.92434 D107 -2.20847 -0.00013 -0.00848 0.00000 -0.00848 -2.21695 D108 3.02343 -0.00019 -0.00523 0.00000 -0.00523 3.01820 D109 -1.19774 -0.00072 -0.00523 0.00000 -0.00523 -1.20297 D110 0.94418 0.00002 -0.00526 0.00000 -0.00526 0.93891 D111 -3.13932 -0.00012 0.00150 0.00000 0.00150 -3.13782 D112 0.01059 0.00009 0.00117 0.00000 0.00117 0.01176 D113 0.00392 -0.00004 0.00058 0.00000 0.00058 0.00449 D114 -3.12936 0.00017 0.00024 0.00000 0.00024 -3.12911 D115 3.13901 -0.00040 -0.00228 0.00000 -0.00228 3.13673 D116 -0.01346 -0.00021 -0.00022 0.00000 -0.00022 -0.01368 D117 0.00572 -0.00019 -0.00261 0.00000 -0.00261 0.00311 D118 3.13644 0.00000 -0.00055 0.00000 -0.00055 3.13589 D119 -0.01390 -0.00006 -0.00167 0.00000 -0.00167 -0.01557 D120 -3.07248 -0.00062 -0.00519 0.00000 -0.00519 -3.07767 D121 3.11684 0.00012 0.00039 0.00000 0.00039 3.11723 D122 0.05825 -0.00044 -0.00313 0.00000 -0.00313 0.05513 D123 0.42432 -0.00013 0.00202 0.00000 0.00202 0.42634 D124 2.48315 -0.00024 0.00123 0.00000 0.00123 2.48438 D125 -1.61065 -0.00016 0.00119 0.00000 0.00119 -1.60946 D126 -2.80292 0.00037 0.00567 0.00000 0.00567 -2.79726 D127 -0.74410 0.00026 0.00488 0.00000 0.00488 -0.73922 D128 1.44529 0.00033 0.00484 0.00000 0.00484 1.45013 D129 -0.99995 0.00027 -0.00035 0.00000 -0.00035 -1.00030 D130 -3.09014 0.00034 -0.00042 0.00000 -0.00042 -3.09057 D131 1.10697 0.00019 -0.00081 0.00000 -0.00081 1.10617 D132 1.07527 -0.00026 0.00003 0.00000 0.00003 1.07530 D133 -1.01492 -0.00019 -0.00004 0.00000 -0.00004 -1.01496 D134 -3.10099 -0.00034 -0.00043 0.00000 -0.00043 -3.10142 D135 3.10835 -0.00014 0.00004 0.00000 0.00004 3.10839 D136 1.01816 -0.00007 -0.00003 0.00000 -0.00003 1.01813 D137 -1.06791 -0.00022 -0.00042 0.00000 -0.00042 -1.06833 D138 -1.13048 -0.00016 0.00808 0.00000 0.00808 -1.12240 D139 3.07605 -0.00029 0.00737 0.00000 0.00737 3.08342 D140 0.98251 -0.00033 0.00757 0.00000 0.00757 0.99008 D141 3.06096 0.00014 0.00764 0.00000 0.00764 3.06860 D142 0.98431 0.00002 0.00693 0.00000 0.00693 0.99124 D143 -1.10924 -0.00002 0.00713 0.00000 0.00713 -1.10211 D144 1.02810 0.00012 0.00759 0.00000 0.00759 1.03569 D145 -1.04855 0.00000 0.00689 0.00000 0.00689 -1.04167 D146 3.14109 -0.00004 0.00708 0.00000 0.00708 -3.13501 D147 -0.95352 0.00034 -0.00622 0.00000 -0.00622 -0.95974 D148 -3.03283 0.00016 -0.00682 0.00000 -0.00682 -3.03964 D149 1.17124 0.00010 -0.00759 0.00000 -0.00759 1.16365 D150 1.12750 0.00015 -0.00804 0.00000 -0.00803 1.11947 D151 -0.95181 -0.00003 -0.00863 0.00000 -0.00863 -0.96044 D152 -3.03092 -0.00009 -0.00941 0.00000 -0.00941 -3.04033 D153 -3.12581 0.00024 -0.00570 0.00000 -0.00570 -3.13151 D154 1.07807 0.00006 -0.00630 0.00000 -0.00630 1.07177 D155 -1.00105 0.00000 -0.00707 0.00000 -0.00707 -1.00813 D156 -1.06203 0.00005 0.01045 0.00000 0.01045 -1.05158 D157 3.12852 0.00004 0.01033 0.00000 0.01033 3.13885 D158 1.03214 0.00010 0.01039 0.00000 0.01039 1.04254 D159 -3.10857 -0.00003 0.01044 0.00000 0.01044 -3.09813 D160 1.08197 -0.00004 0.01033 0.00000 0.01033 1.09231 D161 -1.01440 0.00002 0.01039 0.00000 0.01039 -1.00401 D162 1.15754 -0.00028 0.00766 0.00000 0.00766 1.16520 D163 -0.93510 -0.00029 0.00755 0.00000 0.00755 -0.92755 D164 -3.03147 -0.00023 0.00761 0.00000 0.00761 -3.02386 D165 3.12300 -0.00034 0.00594 0.00000 0.00594 3.12894 D166 -0.03142 0.00006 0.01004 0.00000 0.01005 -0.02138 D167 0.09257 0.00015 0.00135 0.00000 0.00135 0.09392 D168 -3.06185 0.00056 0.00546 0.00000 0.00546 -3.05640 D169 -3.11512 -0.00020 -0.00354 0.00000 -0.00354 -3.11865 D170 -0.04007 0.00043 0.00098 0.00000 0.00098 -0.03909 D171 -0.08168 -0.00004 0.00064 0.00000 0.00064 -0.08104 D172 2.99337 0.00058 0.00516 0.00000 0.00516 2.99853 D173 3.10778 0.00006 0.00090 0.00000 0.00089 3.10867 D174 -0.03905 -0.00015 -0.00203 0.00000 -0.00203 -0.04108 D175 -0.02189 -0.00035 -0.00290 0.00000 -0.00290 -0.02479 D176 3.11448 -0.00056 -0.00583 0.00000 -0.00583 3.10865 D177 0.19519 0.00011 0.00443 0.00000 0.00443 0.19962 D178 2.23705 -0.00011 0.00453 0.00000 0.00453 2.24158 D179 -1.88183 0.00002 0.00621 0.00000 0.00621 -1.87561 D180 -2.95898 0.00052 0.00844 0.00000 0.00844 -2.95054 D181 -0.91712 0.00030 0.00854 0.00000 0.00854 -0.90858 D182 1.24718 0.00043 0.01023 0.00000 0.01023 1.25742 D183 3.13851 0.00001 -0.00120 0.00000 -0.00120 3.13731 D184 -0.02601 0.00002 0.00074 0.00000 0.00074 -0.02526 D185 -0.00835 -0.00019 -0.00415 0.00000 -0.00415 -0.01250 D186 3.11032 -0.00018 -0.00220 0.00000 -0.00220 3.10812 D187 -3.10503 -0.00011 -0.00154 0.00000 -0.00153 -3.10656 D188 0.03743 0.00013 0.00134 0.00000 0.00134 0.03877 D189 0.01368 -0.00011 0.00041 0.00000 0.00041 0.01409 D190 -3.12705 0.00013 0.00329 0.00000 0.00329 -3.12377 D191 0.01655 -0.00011 -0.00206 0.00000 -0.00206 0.01449 D192 -3.06047 -0.00057 -0.00648 0.00000 -0.00648 -3.06695 D193 -3.12418 0.00013 0.00082 0.00000 0.00082 -3.12336 D194 0.08199 -0.00033 -0.00360 0.00000 -0.00360 0.07839 D195 0.67143 -0.00051 0.01209 0.00000 0.01209 0.68352 D196 2.74717 -0.00046 0.01244 0.00000 0.01244 2.75962 D197 -1.38303 -0.00027 0.01282 0.00000 0.01282 -1.37021 D198 -2.53660 0.00004 0.01661 0.00000 0.01661 -2.51999 D199 -0.46086 0.00009 0.01697 0.00000 0.01697 -0.44389 D200 1.69212 0.00029 0.01734 0.00000 0.01734 1.70947 D201 -0.95251 -0.00006 -0.00267 0.00000 -0.00267 -0.95518 D202 -3.04198 -0.00002 -0.00312 0.00000 -0.00312 -3.04510 D203 1.15397 -0.00006 -0.00355 0.00000 -0.00355 1.15042 D204 1.12331 -0.00021 -0.00315 0.00000 -0.00315 1.12016 D205 -0.96616 -0.00017 -0.00361 0.00000 -0.00361 -0.96976 D206 -3.05340 -0.00021 -0.00403 0.00000 -0.00403 -3.05743 D207 -3.13002 0.00015 -0.00400 0.00000 -0.00400 -3.13401 D208 1.06370 0.00019 -0.00445 0.00000 -0.00445 1.05925 D209 -1.02354 0.00015 -0.00488 0.00000 -0.00488 -1.02842 D210 -1.15334 -0.00001 -0.00093 0.00000 -0.00093 -1.15427 D211 3.03851 0.00006 -0.00141 0.00000 -0.00141 3.03710 D212 0.93534 0.00005 0.00023 0.00000 0.00023 0.93558 D213 3.04065 0.00008 -0.00006 0.00000 -0.00006 3.04059 D214 0.94932 0.00016 -0.00054 0.00000 -0.00054 0.94878 D215 -1.15385 0.00015 0.00110 0.00000 0.00111 -1.15274 D216 1.03411 -0.00003 -0.00090 0.00000 -0.00090 1.03321 D217 -1.05722 0.00004 -0.00138 0.00000 -0.00139 -1.05861 D218 3.12280 0.00004 0.00026 0.00000 0.00026 3.12306 D219 -0.91759 0.00018 -0.00219 0.00000 -0.00219 -0.91978 D220 -3.01307 0.00023 -0.00198 0.00000 -0.00198 -3.01506 D221 1.20497 0.00003 -0.00304 0.00000 -0.00304 1.20193 D222 1.17801 0.00003 -0.00244 0.00000 -0.00244 1.17557 D223 -0.91747 0.00007 -0.00224 0.00000 -0.00223 -0.91971 D224 -2.98261 -0.00013 -0.00330 0.00000 -0.00329 -2.98591 D225 -3.07272 -0.00008 -0.00139 0.00000 -0.00139 -3.07411 D226 1.11498 -0.00004 -0.00118 0.00000 -0.00119 1.11379 D227 -0.95016 -0.00024 -0.00224 0.00000 -0.00225 -0.95241 D228 -1.12877 -0.00008 -0.00550 0.00000 -0.00550 -1.13426 D229 3.07306 -0.00020 -0.00628 0.00000 -0.00628 3.06678 D230 0.96587 -0.00001 -0.00533 0.00000 -0.00533 0.96055 D231 3.09730 0.00022 -0.00570 0.00000 -0.00570 3.09160 D232 1.01594 0.00010 -0.00648 0.00000 -0.00648 1.00946 D233 -1.09125 0.00029 -0.00553 0.00000 -0.00553 -1.09677 D234 1.08513 0.00015 -0.00855 0.00000 -0.00855 1.07658 D235 -0.99623 0.00004 -0.00934 0.00000 -0.00934 -1.00556 D236 -3.10341 0.00023 -0.00838 0.00000 -0.00838 -3.11180 D237 -3.09596 0.00056 0.00614 0.00000 0.00614 -3.08982 D238 0.08667 -0.00026 0.01207 0.00000 0.01207 0.09874 D239 -0.03485 0.00081 0.00202 0.00000 0.00202 -0.03284 D240 -3.13541 -0.00001 0.00795 0.00000 0.00795 -3.12746 D241 3.12431 -0.00034 -0.00471 0.00000 -0.00472 3.11960 D242 -0.08470 -0.00200 -0.00468 0.00000 -0.00469 -0.08938 D243 0.05533 -0.00131 -0.00122 0.00000 -0.00122 0.05411 D244 3.12951 -0.00297 -0.00119 0.00000 -0.00119 3.12832 D245 -3.13134 -0.00031 -0.00034 0.00000 -0.00034 -3.13168 D246 -0.00131 0.00017 -0.00097 0.00000 -0.00098 -0.00228 D247 -0.02768 0.00046 -0.00580 0.00000 -0.00580 -0.03347 D248 3.10236 0.00094 -0.00643 0.00000 -0.00644 3.09592 D249 -0.18150 0.00042 -0.01848 0.00000 -0.01848 -0.19998 D250 1.87172 0.00031 -0.01759 0.00000 -0.01759 1.85412 D251 -2.25871 0.00065 -0.01877 0.00000 -0.01878 -2.27749 D252 3.00013 -0.00033 -0.01272 0.00000 -0.01272 2.98741 D253 -1.22984 -0.00045 -0.01183 0.00000 -0.01183 -1.24167 D254 0.92292 -0.00010 -0.01301 0.00000 -0.01301 0.90991 D255 -3.13466 -0.00008 -0.00036 0.00000 -0.00036 -3.13502 D256 0.01722 -0.00066 -0.00089 0.00000 -0.00089 0.01633 D257 -0.00476 0.00041 -0.00101 0.00000 -0.00101 -0.00577 D258 -3.13607 -0.00017 -0.00154 0.00000 -0.00154 -3.13761 D259 3.13454 0.00114 -0.00045 0.00000 -0.00045 3.13408 D260 0.00415 0.00010 0.00170 0.00000 0.00170 0.00585 D261 0.00321 0.00056 -0.00098 0.00000 -0.00098 0.00223 D262 -3.12717 -0.00048 0.00118 0.00000 0.00118 -3.12600 D263 -0.04071 0.00094 -0.00064 0.00000 -0.00064 -0.04135 D264 -3.11814 0.00299 -0.00066 0.00000 -0.00066 -3.11880 D265 3.11207 -0.00009 0.00150 0.00000 0.00150 3.11358 D266 0.03464 0.00195 0.00148 0.00000 0.00148 0.03612 D267 0.46523 0.00054 -0.01375 0.00000 -0.01375 0.45148 D268 2.53093 0.00142 -0.01168 0.00000 -0.01168 2.51925 D269 -1.56716 0.00097 -0.01384 0.00000 -0.01384 -1.58100 D270 -2.74268 -0.00129 -0.01370 0.00000 -0.01370 -2.75638 D271 -0.67699 -0.00042 -0.01162 0.00000 -0.01162 -0.68861 D272 1.50811 -0.00087 -0.01378 0.00000 -0.01378 1.49432 D273 -0.94587 -0.00008 0.00191 0.00000 0.00191 -0.94396 D274 -3.04103 -0.00005 0.00195 0.00000 0.00195 -3.03908 D275 1.15030 -0.00004 0.00175 0.00000 0.00175 1.15205 D276 1.11899 -0.00015 0.00243 0.00000 0.00243 1.12142 D277 -0.97617 -0.00013 0.00247 0.00000 0.00247 -0.97370 D278 -3.06803 -0.00011 0.00227 0.00000 0.00227 -3.06576 D279 -3.13503 0.00007 0.00386 0.00000 0.00386 -3.13117 D280 1.05299 0.00010 0.00390 0.00000 0.00390 1.05689 D281 -1.03886 0.00011 0.00370 0.00000 0.00370 -1.03517 D282 -1.17374 0.00002 -0.00171 0.00000 -0.00171 -1.17545 D283 3.03431 -0.00021 -0.00226 0.00000 -0.00226 3.03206 D284 0.94392 -0.00018 -0.00213 0.00000 -0.00213 0.94179 D285 3.01704 0.00036 -0.00215 0.00000 -0.00215 3.01489 D286 0.94191 0.00012 -0.00270 0.00000 -0.00270 0.93921 D287 -1.14849 0.00016 -0.00257 0.00000 -0.00257 -1.15106 D288 0.98305 0.00031 -0.00411 0.00000 -0.00411 0.97893 D289 -1.09209 0.00008 -0.00466 0.00000 -0.00466 -1.09675 D290 3.10070 0.00012 -0.00453 0.00000 -0.00453 3.09617 D291 -0.89989 -0.00107 -0.00555 0.00000 -0.00555 -0.90544 D292 -2.98530 -0.00065 -0.00581 0.00000 -0.00581 -2.99112 D293 1.22092 -0.00067 -0.00662 0.00000 -0.00662 1.21430 D294 1.18548 -0.00011 -0.00465 0.00000 -0.00465 1.18082 D295 -0.89994 0.00030 -0.00492 0.00000 -0.00492 -0.90485 D296 -2.97690 0.00028 -0.00572 0.00000 -0.00572 -2.98262 D297 -3.06885 -0.00022 -0.00293 0.00000 -0.00293 -3.07177 D298 1.12892 0.00019 -0.00319 0.00000 -0.00319 1.12573 D299 -0.94804 0.00017 -0.00400 0.00000 -0.00400 -0.95204 D300 -1.06405 -0.00153 0.00541 0.00000 0.00541 -1.05864 D301 3.12588 -0.00151 0.00539 0.00000 0.00539 3.13127 D302 1.03071 -0.00145 0.00502 0.00000 0.00502 1.03574 D303 -3.11177 -0.00005 0.00503 0.00000 0.00503 -3.10674 D304 1.07816 -0.00003 0.00502 0.00000 0.00502 1.08318 D305 -1.01701 0.00003 0.00465 0.00000 0.00465 -1.01236 D306 1.14889 0.00134 0.00171 0.00000 0.00171 1.15060 D307 -0.94437 0.00136 0.00170 0.00000 0.00170 -0.94267 D308 -3.03954 0.00142 0.00133 0.00000 0.00133 -3.03821 Item Value Threshold Converged? Maximum Force 0.012605 0.000450 NO RMS Force 0.001388 0.000300 NO Maximum Displacement 0.221582 0.001800 NO RMS Displacement 0.052053 0.001200 NO Predicted change in Energy=-2.789287D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 19:08:57 2017, MaxMem= 2147483648 cpu: 107.2 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 7.36D-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 0.028683 -0.033959 -1.137828 2 33 0 -1.825580 -0.134815 0.856501 3 33 0 1.852937 0.128028 0.878876 4 6 0 -3.541734 -0.943862 0.204997 5 6 0 -3.558584 -2.148709 -0.539845 6 6 0 -4.794794 -2.690770 -0.928053 7 1 0 -4.808447 -3.597400 -1.528387 8 6 0 -5.995672 -2.101008 -0.546266 9 1 0 -6.944128 -2.537183 -0.852124 10 6 0 -5.973614 -0.960813 0.256675 11 1 0 -6.912099 -0.522061 0.583684 12 6 0 -4.765982 -0.366179 0.640275 13 6 0 -2.298786 -2.905745 -0.957703 14 1 0 -1.441195 -2.487750 -0.419163 15 6 0 -2.356403 -4.394697 -0.568204 16 1 0 -2.525215 -4.511850 0.509663 17 1 0 -1.404999 -4.878228 -0.823982 18 1 0 -3.160713 -4.922887 -1.097553 19 6 0 -2.027954 -2.752919 -2.465824 20 1 0 -2.850467 -3.188855 -3.050326 21 1 0 -1.094405 -3.263680 -2.741969 22 1 0 -1.938520 -1.695995 -2.750112 23 6 0 -4.805862 0.828977 1.591428 24 1 0 -3.936180 1.463976 1.390037 25 6 0 -6.039861 1.734535 1.448931 26 1 0 -6.173406 2.090554 0.419712 27 1 0 -5.917505 2.610546 2.100035 28 1 0 -6.962996 1.226064 1.759647 29 6 0 -4.690352 0.320621 3.044274 30 1 0 -5.558647 -0.305779 3.293591 31 1 0 -4.658712 1.163991 3.749343 32 1 0 -3.781269 -0.279062 3.178202 33 6 0 -1.851366 1.764229 0.091892 34 6 0 -2.406412 2.148133 -1.170142 35 6 0 -2.366690 3.501285 -1.548831 36 1 0 -2.805563 3.789039 -2.500846 37 6 0 -1.783496 4.467939 -0.740321 38 1 0 -1.767642 5.509829 -1.052724 39 6 0 -1.208561 4.090013 0.473565 40 1 0 -0.748305 4.845159 1.104069 41 6 0 -1.221006 2.759781 0.901951 42 6 0 -3.070429 1.186491 -2.155024 43 1 0 -2.922751 0.162678 -1.802694 44 6 0 -4.587512 1.437540 -2.230149 45 1 0 -5.053917 1.343791 -1.247055 46 1 0 -5.059145 0.706776 -2.900984 47 1 0 -4.789047 2.445623 -2.620455 48 6 0 -2.468236 1.282927 -3.571512 49 1 0 -2.646388 2.269326 -4.020095 50 1 0 -2.938364 0.532313 -4.221997 51 1 0 -1.385016 1.103187 -3.564857 52 6 0 -0.644956 2.450561 2.281176 53 1 0 -0.403413 1.383419 2.320902 54 6 0 0.659951 3.195594 2.596285 55 1 0 1.419407 3.014275 1.827356 56 1 0 1.055995 2.837574 3.555848 57 1 0 0.512693 4.280897 2.684187 58 6 0 -1.716600 2.718117 3.356059 59 1 0 -2.030933 3.771429 3.331465 60 1 0 -1.321654 2.498336 4.358331 61 1 0 -2.599886 2.090452 3.187167 62 6 0 3.549727 0.965274 0.202757 63 6 0 3.526043 2.148563 -0.576809 64 6 0 4.741415 2.702235 -1.012043 65 1 0 4.721358 3.592527 -1.636003 66 6 0 5.961696 2.140397 -0.652853 67 1 0 6.893676 2.579533 -1.001913 68 6 0 5.981697 1.021981 0.180843 69 1 0 6.936641 0.604660 0.486686 70 6 0 4.796600 0.426211 0.625984 71 6 0 2.244140 2.869687 -0.992343 72 1 0 1.400729 2.452296 -0.431131 73 6 0 2.278453 4.369768 -0.645587 74 1 0 2.493321 4.524125 0.418974 75 1 0 1.303742 4.821332 -0.871496 76 1 0 3.043261 4.901316 -1.227797 77 6 0 1.951813 2.679274 -2.492826 78 1 0 2.722556 3.174912 -3.100134 79 1 0 0.974783 3.113491 -2.748504 80 1 0 1.940646 1.617027 -2.769563 81 6 0 4.879966 -0.734426 1.615474 82 1 0 4.077729 -1.446852 1.383029 83 6 0 6.193861 -1.529996 1.572659 84 1 0 6.440860 -1.873439 0.559886 85 1 0 6.101161 -2.410624 2.221863 86 1 0 7.040190 -0.936662 1.946484 87 6 0 4.650692 -0.204197 3.048926 88 1 0 5.469849 0.474065 3.327464 89 1 0 4.630702 -1.034369 3.769815 90 1 0 3.704865 0.345409 3.128082 91 6 0 1.858249 -1.780858 0.132415 92 6 0 2.392478 -2.180769 -1.136417 93 6 0 2.267974 -3.520469 -1.541592 94 1 0 2.684907 -3.814258 -2.501147 95 6 0 1.642428 -4.467377 -0.741887 96 1 0 1.562192 -5.500676 -1.072084 97 6 0 1.106534 -4.078323 0.485762 98 1 0 0.611129 -4.817124 1.108132 99 6 0 1.177989 -2.753860 0.928544 100 6 0 3.153728 -1.253925 -2.076495 101 1 0 3.039811 -0.226425 -1.723814 102 6 0 4.656293 -1.593364 -2.050452 103 1 0 5.046687 -1.579555 -1.030740 104 1 0 5.223394 -0.863914 -2.643872 105 1 0 4.824947 -2.595013 -2.472004 106 6 0 2.635434 -1.297434 -3.525792 107 1 0 2.831830 -2.268312 -4.000933 108 1 0 3.149439 -0.529453 -4.120090 109 1 0 1.555217 -1.104340 -3.571819 110 6 0 0.589591 -2.429524 2.300591 111 1 0 0.361252 -1.359386 2.335798 112 6 0 -0.722737 -3.168687 2.603343 113 1 0 -1.452563 -3.034320 1.796471 114 1 0 -1.159781 -2.771764 3.529213 115 1 0 -0.566191 -4.246442 2.749328 116 6 0 1.646843 -2.702205 3.389260 117 1 0 1.944587 -3.760471 3.379293 118 1 0 1.245772 -2.464567 4.384972 119 1 0 2.541205 -2.089436 3.221028 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760299 0.0451344 0.0392543 Leave Link 202 at Wed Mar 8 19:08:57 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9637.2025971777 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= -0.3545055517 Hartrees. Nuclear repulsion after empirical dispersion term = 9636.8480916260 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 19:08:58 2017, MaxMem= 2147483648 cpu: 1.1 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135973 LenP2D= 282707. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.92D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.04D-06 EigRej= 9.65D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.6713000990 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= 1539 1544 1546 1548 1548 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 19:18:44 2017, MaxMem= 2147483648 cpu: 3219.6 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 19:18:45 2017, MaxMem= 2147483648 cpu: 4.0 (Enter /share/apps/Gaussian/g09/l401.exe) Lowest energy guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000223 0.001232 0.000683 Ang= -0.16 deg. Guess basis will be translated and rotated to current coordinates. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000002 -0.001899 -0.001136 Ang= 0.25 deg. Guess basis will be translated and rotated to current coordinates. CkInt1: FT= 3.92D-01 Max alpha theta= 1.678 degrees. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Wed Mar 8 19:19:05 2017, MaxMem= 2147483648 cpu: 109.4 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.66029138794 DIIS: error= 3.45D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66029138794 IErMin= 1 ErrMin= 3.45D-05 ErrMax= 3.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 419.526 Goal= None Shift= 0.000 RMSDP=2.28D-05 MaxDP=6.65D-03 OVMax= 1.22D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -6346.66030233865 Delta-E= -0.000010950715 Rises=F Damp=F DIIS: error= 8.91D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66030233865 IErMin= 2 ErrMin= 8.91D-06 ErrMax= 8.91D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.60D-07 BMatP= 1.06D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.482D-01 0.952D+00 Coeff: 0.482D-01 0.952D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=3.31D-06 MaxDP=1.06D-03 DE=-1.10D-05 OVMax= 6.10D-04 Cycle 3 Pass 0 IDiag 1: RMSU= 3.28D-06 CP: 1.00D+00 9.89D-01 E= -6346.66030101127 Delta-E= 0.000001327384 Rises=F Damp=F DIIS: error= 2.53D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66030233865 IErMin= 2 ErrMin= 8.91D-06 ErrMax= 2.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-06 BMatP= 4.60D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.579D-04 0.664D+00 0.336D+00 Coeff: 0.579D-04 0.664D+00 0.336D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=3.49D-04 DE= 1.33D-06 OVMax= 3.70D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -6346.66080320082 Delta-E= -0.000502189550 Rises=F Damp=F DIIS: error= 3.53D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66080320082 IErMin= 1 ErrMin= 3.53D-05 ErrMax= 3.53D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.62D-06 BMatP= 8.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.40D-06 MaxDP=3.49D-04 DE=-5.02D-04 OVMax= 1.22D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.22D-05 CP: 1.00D+00 E= -6346.66081010561 Delta-E= -0.000006904793 Rises=F Damp=F DIIS: error= 3.68D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66081010561 IErMin= 1 ErrMin= 3.53D-05 ErrMax= 3.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.33D-06 BMatP= 8.62D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D+00 0.760D+00 Coeff: 0.240D+00 0.760D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.05D-06 MaxDP=1.02D-03 DE=-6.90D-06 OVMax= 1.18D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.00D-06 CP: 1.00D+00 9.80D-01 E= -6346.66079983979 Delta-E= 0.000010265821 Rises=F Damp=F DIIS: error= 8.52D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66081010561 IErMin= 1 ErrMin= 3.53D-05 ErrMax= 8.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 2.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.271D-02 0.690D+00 0.313D+00 Coeff: -0.271D-02 0.690D+00 0.313D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.24D-06 MaxDP=2.48D-04 DE= 1.03D-05 OVMax= 8.53D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.18D-06 CP: 1.00D+00 9.94D-01 5.32D-01 E= -6346.66081283980 Delta-E= -0.000013000006 Rises=F Damp=F DIIS: error= 3.63D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66081283980 IErMin= 4 ErrMin= 3.63D-06 ErrMax= 3.63D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.79D-08 BMatP= 2.33D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.592D-02 0.380D+00 0.179D+00 0.447D+00 Coeff: -0.592D-02 0.380D+00 0.179D+00 0.447D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.39D-07 MaxDP=1.38D-04 DE=-1.30D-05 OVMax= 1.57D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.80D-07 CP: 1.00D+00 9.98D-01 4.83D-01 7.82D-01 E= -6346.66081291974 Delta-E= -0.000000079946 Rises=F Damp=F DIIS: error= 2.19D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66081291974 IErMin= 5 ErrMin= 2.19D-06 ErrMax= 2.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 7.79D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.385D-02 0.175D+00 0.843D-01 0.327D+00 0.417D+00 Coeff: -0.385D-02 0.175D+00 0.843D-01 0.327D+00 0.417D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.09D-07 MaxDP=4.19D-05 DE=-7.99D-08 OVMax= 6.92D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 1.00D+00 1.00D+00 4.61D-01 7.41D-01 6.08D-01 E= -6346.66081294207 Delta-E= -0.000000022324 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.66081294207 IErMin= 6 ErrMin= 1.15D-06 ErrMax= 1.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.02D-09 BMatP= 2.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-02 0.686D-01 0.336D-01 0.165D+00 0.311D+00 0.423D+00 Coeff: -0.194D-02 0.686D-01 0.336D-01 0.165D+00 0.311D+00 0.423D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.39D-08 MaxDP=8.62D-06 DE=-2.23D-08 OVMax= 1.97D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.13D-08 CP: 1.00D+00 1.00D+00 4.67D-01 7.31D-01 6.48D-01 CP: 7.16D-01 E= -6346.66081294606 Delta-E= -0.000000003993 Rises=F Damp=F DIIS: error= 3.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66081294606 IErMin= 7 ErrMin= 3.89D-07 ErrMax= 3.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.32D-10 BMatP= 4.02D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.844D-03 0.242D-01 0.121D-01 0.710D-01 0.162D+00 0.298D+00 Coeff-Com: 0.434D+00 Coeff: -0.844D-03 0.242D-01 0.121D-01 0.710D-01 0.162D+00 0.298D+00 Coeff: 0.434D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.33D-08 MaxDP=3.56D-06 DE=-3.99D-09 OVMax= 8.10D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.70D-08 CP: 1.00D+00 1.00D+00 4.68D-01 7.36D-01 6.49D-01 CP: 6.85D-01 6.70D-01 E= -6346.66081294643 Delta-E= -0.000000000369 Rises=F Damp=F DIIS: error= 1.22D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.66081294643 IErMin= 8 ErrMin= 1.22D-07 ErrMax= 1.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.26D-11 BMatP= 5.32D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.295D-03 0.692D-02 0.354D-02 0.252D-01 0.662D-01 0.142D+00 Coeff-Com: 0.291D+00 0.465D+00 Coeff: -0.295D-03 0.692D-02 0.354D-02 0.252D-01 0.662D-01 0.142D+00 Coeff: 0.291D+00 0.465D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=8.11D-09 MaxDP=1.44D-06 DE=-3.69D-10 OVMax= 3.03D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.08D-09 CP: 1.00D+00 1.00D+00 4.68D-01 7.37D-01 6.46D-01 CP: 6.95D-01 7.29D-01 6.86D-01 E= -6346.66081294709 Delta-E= -0.000000000664 Rises=F Damp=F DIIS: error= 5.58D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.66081294709 IErMin= 9 ErrMin= 5.58D-08 ErrMax= 5.58D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 6.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-03 0.185D-02 0.988D-03 0.912D-02 0.266D-01 0.630D-01 Coeff-Com: 0.153D+00 0.340D+00 0.405D+00 Coeff: -0.106D-03 0.185D-02 0.988D-03 0.912D-02 0.266D-01 0.630D-01 Coeff: 0.153D+00 0.340D+00 0.405D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.31D-09 MaxDP=4.78D-07 DE=-6.64D-10 OVMax= 1.04D-06 SCF Done: E(RB97D) = -6346.66081295 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0026 KE= 6.329961065959D+03 PE=-3.431633994425D+04 EE= 1.200286997372D+04 Leave Link 502 at Wed Mar 8 19:29:19 2017, MaxMem= 2147483648 cpu: 3423.1 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135973 LenP2D= 282707. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 19:29:29 2017, MaxMem= 2147483648 cpu: 58.3 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 19:29:29 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 19:31:14 2017, MaxMem= 2147483648 cpu: 580.0 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 4.29292102D-02-3.07362635D-02-5.13738334D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000269864 -0.000008930 0.001931329 2 33 -0.000055289 -0.000109477 -0.001750958 3 33 0.000071405 -0.000698806 -0.000200661 4 6 0.000474502 0.000572482 -0.000175364 5 6 -0.000013352 -0.000201496 0.000372181 6 6 -0.000279637 0.000604550 0.000501574 7 1 0.000091865 -0.000650151 -0.000248405 8 6 0.000532287 0.001000047 0.000367208 9 1 -0.000363092 -0.000726625 -0.000077647 10 6 0.000612517 -0.001049006 -0.001034383 11 1 -0.000498243 -0.000528571 -0.000052273 12 6 0.000021130 0.000120519 0.000033846 13 6 0.000112759 0.000103760 0.000320388 14 1 -0.000256097 -0.000643375 -0.000023259 15 6 0.000716081 -0.001237911 0.000508164 16 1 -0.000178305 -0.000168338 -0.000303738 17 1 -0.000132507 0.000191596 -0.000047596 18 1 0.000049922 0.000332295 -0.000321478 19 6 -0.000013912 -0.000013871 -0.001459158 20 1 0.000069073 -0.000021099 0.000359984 21 1 -0.000159018 0.000135574 0.000252238 22 1 -0.000105985 -0.000363779 0.000228953 23 6 0.000028899 0.000948323 -0.000245154 24 1 -0.000107779 -0.000476250 -0.000040900 25 6 -0.001927307 0.000822951 0.000582649 26 1 0.000348417 -0.000208227 0.000077660 27 1 0.000081986 -0.000046732 -0.000176134 28 1 0.000366897 0.000186179 0.000042417 29 6 -0.000011393 -0.000197720 0.001357950 30 1 0.000051615 0.000036699 -0.000276186 31 1 0.000071795 -0.000261889 -0.000287345 32 1 -0.000390812 0.000008076 -0.000060626 33 6 -0.000400332 -0.000336243 0.000243261 34 6 0.000725285 -0.000155673 0.000445121 35 6 0.000264752 0.000546397 0.000879142 36 1 -0.000494652 0.000023917 -0.000572724 37 6 0.000487137 -0.000423198 0.000507314 38 1 -0.000385731 0.000496833 -0.000502108 39 6 -0.000308941 -0.000725892 -0.001164923 40 1 -0.000233812 0.000599999 -0.000225234 41 6 -0.000341450 -0.000422543 0.000264928 42 6 0.000571767 0.000422974 -0.000120657 43 1 -0.000306508 0.000589028 -0.000049936 44 6 -0.001289951 -0.000721449 -0.000031186 45 1 0.000061953 0.000120768 0.000227899 46 1 0.000216097 0.000174109 0.000034879 47 1 0.000342365 0.000029075 0.000217280 48 6 0.000836337 -0.000590280 -0.001381252 49 1 -0.000064892 -0.000112206 0.000347679 50 1 0.000106221 0.000136909 0.000230260 51 1 -0.000259122 0.000147730 0.000277808 52 6 0.001111127 -0.000740332 0.000242861 53 1 -0.000187419 0.000246112 0.000011055 54 6 0.000806244 0.001874887 0.000628770 55 1 -0.000036277 -0.000281925 -0.000421815 56 1 0.000024277 -0.000007596 -0.000127569 57 1 0.000003282 -0.000343406 0.000267671 58 6 -0.001009294 -0.000009116 0.000643223 59 1 0.000305833 0.000083610 -0.000059671 60 1 0.000216209 -0.000232781 -0.000283708 61 1 0.000288534 0.000478007 -0.000309884 62 6 -0.000498711 -0.000583847 -0.000587250 63 6 -0.000497171 0.000135272 0.000001140 64 6 0.000187347 -0.000036174 0.000864875 65 1 -0.000074994 0.000376369 -0.000596626 66 6 -0.000376981 -0.000812513 0.000722449 67 1 0.000404052 0.000547270 -0.000515421 68 6 -0.000756931 0.000826947 -0.001422775 69 1 0.000341540 0.000544916 -0.000455672 70 6 -0.000213786 -0.000264128 0.000168015 71 6 -0.000394350 0.000167004 0.000280471 72 1 0.000652140 0.000635157 -0.000108450 73 6 -0.001073044 0.001335331 -0.000395782 74 1 0.000123458 -0.000203904 0.000154240 75 1 0.000326817 -0.000235582 0.000084565 76 1 0.000024318 -0.000276063 0.000083647 77 6 0.000222750 -0.000787675 -0.001281325 78 1 0.000037074 0.000211655 0.000323485 79 1 0.000184777 0.000158779 0.000095505 80 1 -0.000001766 0.000339165 -0.000095463 81 6 -0.000463128 -0.001532050 0.000474822 82 1 -0.000380785 0.000260055 -0.000131228 83 6 0.002271380 -0.000275769 0.001339222 84 1 -0.000492688 0.000031797 0.000076048 85 1 0.000038882 -0.000034573 -0.000122045 86 1 -0.000296337 -0.000261720 0.000063478 87 6 0.000048324 0.000847104 0.001014209 88 1 -0.000125999 -0.000137954 -0.000193230 89 1 0.000088075 -0.000048207 -0.000409823 90 1 0.000359301 -0.000195924 -0.000000976 91 6 0.000216834 0.000686754 -0.001416601 92 6 -0.000165873 0.000347126 0.001146462 93 6 0.000266296 0.000011640 0.001324903 94 1 0.000497506 -0.000517225 -0.000488113 95 6 -0.000413747 0.000900051 -0.000134708 96 1 0.000512709 -0.000668307 0.000063487 97 6 -0.000595887 -0.000267277 -0.001387973 98 1 0.000266034 -0.000700791 0.000237534 99 6 -0.000009077 -0.000117818 0.001102115 100 6 -0.000901192 0.000981004 -0.000141785 101 1 0.000480880 -0.000466713 0.000519869 102 6 0.001106545 0.000245157 -0.000680424 103 1 -0.000228542 0.000164392 0.000357512 104 1 -0.000219323 -0.000216394 -0.000008490 105 1 -0.000309661 0.000126775 0.000014496 106 6 -0.000308468 -0.000656397 -0.001912513 107 1 -0.000233111 0.000080278 0.000414947 108 1 -0.000040185 -0.000039856 0.000135357 109 1 0.000238003 0.000222354 0.000103851 110 6 0.000685123 0.001070164 -0.000031597 111 1 -0.000047980 -0.000729460 -0.000098600 112 6 -0.001368578 -0.000524095 0.001338766 113 1 0.000138028 0.000456145 0.000188626 114 1 0.000165618 0.000204155 -0.000298087 115 1 -0.000138576 0.000257702 -0.000098914 116 6 0.000912618 0.000615843 0.000402788 117 1 -0.000240802 -0.000125679 -0.000024558 118 1 -0.000147210 -0.000059459 -0.000345793 119 1 -0.000308873 -0.000329315 -0.000086423 ------------------------------------------------------------------- Cartesian Forces: Max 0.002271380 RMS 0.000556095 Leave Link 716 at Wed Mar 8 19:31:14 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/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 0.003495083 RMS 0.000621212 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 = .62121D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 9 8 10 12 11 14 13 16 15 17 18 21 20 22 ITU= 0 -1 0 -1 0 0 -1 0 -1 0 -1 1 0 -1 0 -1 0 -1 0 0 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00277 0.00280 0.00284 0.00295 Eigenvalues --- 0.00312 0.00319 0.00322 0.00387 0.00389 Eigenvalues --- 0.00394 0.00402 0.00406 0.00407 0.00407 Eigenvalues --- 0.00426 0.00446 0.00453 0.00454 0.00493 Eigenvalues --- 0.00503 0.00539 0.00569 0.00664 0.00867 Eigenvalues --- 0.01069 0.01156 0.01215 0.01310 0.01333 Eigenvalues --- 0.01362 0.01376 0.01397 0.01432 0.01453 Eigenvalues --- 0.01540 0.01649 0.01875 0.01958 0.02041 Eigenvalues --- 0.02080 0.02119 0.02149 0.02265 0.02280 Eigenvalues --- 0.02287 0.02292 0.02326 0.02329 0.02348 Eigenvalues --- 0.02355 0.02357 0.02382 0.02396 0.02400 Eigenvalues --- 0.02415 0.02429 0.02451 0.02469 0.02478 Eigenvalues --- 0.03028 0.03580 0.03675 0.03721 0.03744 Eigenvalues --- 0.03811 0.03846 0.03936 0.04034 0.04511 Eigenvalues --- 0.04883 0.04917 0.04952 0.04983 0.04987 Eigenvalues --- 0.04997 0.05007 0.05065 0.05249 0.05266 Eigenvalues --- 0.05301 0.05355 0.05377 0.05408 0.05419 Eigenvalues --- 0.05431 0.05433 0.05438 0.05466 0.05477 Eigenvalues --- 0.05499 0.05504 0.05509 0.05514 0.05547 Eigenvalues --- 0.05589 0.05601 0.05606 0.05609 0.05616 Eigenvalues --- 0.05619 0.05632 0.05639 0.05640 0.05644 Eigenvalues --- 0.05651 0.05656 0.05666 0.05684 0.05702 Eigenvalues --- 0.05710 0.05714 0.05719 0.05726 0.05732 Eigenvalues --- 0.05745 0.05756 0.05819 0.06734 0.07006 Eigenvalues --- 0.07884 0.08971 0.09654 0.10427 0.11472 Eigenvalues --- 0.12352 0.13203 0.14060 0.14284 0.14578 Eigenvalues --- 0.15014 0.15544 0.15764 0.15931 0.15990 Eigenvalues --- 0.15994 0.15995 0.15997 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 0.16002 0.16004 0.16008 0.16012 Eigenvalues --- 0.16016 0.16048 0.16066 0.16093 0.16269 Eigenvalues --- 0.16321 0.16462 0.16652 0.16784 0.16842 Eigenvalues --- 0.16979 0.17163 0.18010 0.18166 0.18310 Eigenvalues --- 0.18352 0.18468 0.18482 0.18589 0.18758 Eigenvalues --- 0.19183 0.19763 0.21976 0.22054 0.22098 Eigenvalues --- 0.22135 0.22709 0.23419 0.23439 0.23463 Eigenvalues --- 0.23549 0.24159 0.24292 0.24697 0.24815 Eigenvalues --- 0.24846 0.24858 0.24885 0.24910 0.24946 Eigenvalues --- 0.24973 0.25202 0.28414 0.28729 0.28795 Eigenvalues --- 0.28804 0.28941 0.29001 0.29041 0.29298 Eigenvalues --- 0.29397 0.29527 0.29556 0.29596 0.29632 Eigenvalues --- 0.29694 0.29754 0.29759 0.29909 0.29935 Eigenvalues --- 0.30059 0.30315 0.30580 0.30634 0.30662 Eigenvalues --- 0.30997 0.33506 0.34701 0.36666 0.38627 Eigenvalues --- 0.39733 0.39984 0.40545 0.40958 0.41231 Eigenvalues --- 0.42123 0.42777 0.43757 0.44322 0.44406 Eigenvalues --- 0.44869 0.45086 0.46542 0.46816 0.47062 Eigenvalues --- 0.47419 0.47548 0.47562 0.47670 0.47707 Eigenvalues --- 0.47710 0.47783 0.47857 0.47957 0.48266 Eigenvalues --- 0.48512 0.48662 0.49343 0.49555 0.49990 Eigenvalues --- 0.50306 0.50470 0.50686 0.51082 0.51092 Eigenvalues --- 0.51109 0.51161 0.51182 0.51196 0.51223 Eigenvalues --- 0.51243 0.51265 0.51281 0.51284 0.51289 Eigenvalues --- 0.51292 0.51298 0.51310 0.51319 0.51331 Eigenvalues --- 0.51332 0.51334 0.51337 0.51350 0.51353 Eigenvalues --- 0.51362 0.51373 0.51376 0.51384 0.51400 Eigenvalues --- 0.51409 0.51417 0.51420 0.51423 0.51427 Eigenvalues --- 0.51430 0.51448 0.51466 0.51468 0.51472 Eigenvalues --- 0.51480 0.51496 0.51505 0.51517 0.51526 Eigenvalues --- 0.51571 0.51601 0.51922 0.52065 0.53644 Eigenvalues --- 0.55555 0.57486 0.57533 0.57569 0.57605 Eigenvalues --- 0.57624 0.57649 0.57717 0.57771 0.57792 Eigenvalues --- 0.57814 0.57885 0.62449 0.71710 0.78953 Eigenvalues --- 1.30676 RFO step: Lambda=-1.79705545D-03 EMin= 1.86463091D-03 Quartic linear search produced a step of -0.04624. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.569 Iteration 1 RMS(Cart)= 0.07848687 RMS(Int)= 0.00067002 Iteration 2 RMS(Cart)= 0.00164077 RMS(Int)= 0.00001152 Iteration 3 RMS(Cart)= 0.00000065 RMS(Int)= 0.00001152 ITry= 1 IFail=0 DXMaxC= 3.37D-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 5.14957 -0.00100 -0.00025 0.00936 0.00911 5.15868 R2 5.14798 0.00009 -0.00016 0.00712 0.00696 5.15494 R3 3.79087 0.00190 -0.00013 0.00864 0.00851 3.79938 R4 3.86894 -0.00019 -0.00013 0.00280 0.00267 3.87161 R5 3.79699 0.00065 -0.00012 0.00520 0.00507 3.80207 R6 3.87328 -0.00098 -0.00010 0.00000 -0.00010 3.87318 R7 2.67697 0.00228 -0.00004 0.00333 0.00328 2.68025 R8 2.68711 0.00215 -0.00005 0.00267 0.00262 2.68973 R9 2.65421 -0.00016 0.00001 -0.00020 -0.00018 2.65402 R10 2.88751 0.00033 -0.00001 0.00070 0.00069 2.88820 R11 2.05500 0.00066 0.00003 -0.00057 -0.00054 2.05446 R12 2.62916 -0.00097 0.00003 -0.00110 -0.00107 2.62809 R13 2.05570 0.00081 0.00003 -0.00053 -0.00050 2.05519 R14 2.63564 -0.00092 0.00002 -0.00059 -0.00057 2.63507 R15 2.05293 0.00048 0.00003 -0.00069 -0.00066 2.05228 R16 2.64502 0.00128 -0.00001 0.00115 0.00114 2.64616 R17 2.88744 0.00166 -0.00003 0.00201 0.00198 2.88942 R18 2.07027 -0.00067 -0.00001 0.00034 0.00033 2.07060 R19 2.91043 0.00075 0.00001 0.00002 0.00003 2.91046 R20 2.90989 0.00061 0.00001 -0.00061 -0.00060 2.90929 R21 2.07356 -0.00030 0.00000 0.00020 0.00019 2.07375 R22 2.07388 -0.00011 -0.00001 0.00074 0.00073 2.07461 R23 2.07536 -0.00026 -0.00001 0.00043 0.00042 2.07578 R24 2.07716 -0.00011 -0.00001 0.00065 0.00064 2.07780 R25 2.07754 -0.00020 -0.00001 0.00061 0.00060 2.07813 R26 2.07518 -0.00034 0.00000 -0.00002 -0.00002 2.07516 R27 2.07020 -0.00041 -0.00001 0.00046 0.00045 2.07065 R28 2.90495 0.00103 0.00000 0.00019 0.00019 2.90515 R29 2.91688 0.00064 0.00000 -0.00001 -0.00001 2.91686 R30 2.07343 -0.00013 0.00000 0.00012 0.00012 2.07355 R31 2.07552 -0.00013 -0.00001 0.00070 0.00069 2.07621 R32 2.07635 -0.00028 -0.00001 0.00072 0.00071 2.07706 R33 2.07738 -0.00018 -0.00001 0.00056 0.00055 2.07793 R34 2.07818 -0.00036 -0.00001 0.00023 0.00023 2.07841 R35 2.07353 -0.00039 0.00000 -0.00003 -0.00003 2.07349 R36 2.70448 -0.00063 -0.00003 -0.00136 -0.00138 2.70310 R37 2.70216 0.00084 -0.00004 0.00208 0.00206 2.70421 R38 2.65640 0.00013 0.00001 -0.00010 -0.00009 2.65631 R39 2.88805 -0.00006 -0.00001 -0.00011 -0.00013 2.88792 R40 2.05428 0.00070 0.00003 -0.00062 -0.00059 2.05369 R41 2.62408 -0.00047 0.00002 -0.00032 -0.00030 2.62378 R42 2.05571 0.00080 0.00002 -0.00046 -0.00043 2.05527 R43 2.63676 -0.00035 0.00003 -0.00023 -0.00021 2.63655 R44 2.05243 0.00052 0.00003 -0.00073 -0.00070 2.05174 R45 2.64101 0.00115 -0.00001 0.00150 0.00149 2.64250 R46 2.88436 0.00143 -0.00004 0.00276 0.00272 2.88708 R47 2.06503 -0.00054 0.00000 -0.00012 -0.00013 2.06491 R48 2.90932 0.00079 0.00001 -0.00029 -0.00028 2.90905 R49 2.91433 0.00072 0.00000 0.00014 0.00014 2.91447 R50 2.06387 0.00019 0.00001 0.00028 0.00029 2.06416 R51 2.07567 -0.00017 -0.00001 0.00058 0.00057 2.07624 R52 2.07800 -0.00033 -0.00001 0.00034 0.00034 2.07834 R53 2.07521 -0.00024 -0.00001 0.00043 0.00042 2.07563 R54 2.07661 -0.00019 -0.00001 0.00067 0.00066 2.07727 R55 2.07502 -0.00020 -0.00001 0.00048 0.00047 2.07548 R56 2.06898 -0.00029 -0.00001 0.00037 0.00036 2.06934 R57 2.90130 0.00143 0.00001 0.00042 0.00042 2.90172 R58 2.91250 0.00014 0.00002 -0.00136 -0.00134 2.91116 R59 2.07087 0.00027 0.00000 0.00009 0.00010 2.07097 R60 2.07508 -0.00010 -0.00001 0.00069 0.00068 2.07576 R61 2.07637 -0.00031 -0.00001 0.00070 0.00069 2.07706 R62 2.07773 -0.00017 -0.00001 0.00062 0.00061 2.07834 R63 2.07770 -0.00025 -0.00001 0.00042 0.00041 2.07810 R64 2.07240 -0.00058 0.00001 -0.00039 -0.00039 2.07201 R65 2.67812 0.00186 -0.00005 0.00292 0.00288 2.68100 R66 2.68873 0.00100 -0.00003 0.00133 0.00130 2.69004 R67 2.65445 -0.00004 0.00001 -0.00036 -0.00035 2.65410 R68 2.88823 -0.00001 -0.00001 -0.00010 -0.00011 2.88812 R69 2.05481 0.00068 0.00003 -0.00067 -0.00064 2.05417 R70 2.62785 -0.00057 0.00003 -0.00069 -0.00066 2.62719 R71 2.05561 0.00085 0.00003 -0.00056 -0.00053 2.05507 R72 2.63636 -0.00068 0.00003 -0.00076 -0.00074 2.63562 R73 2.05243 0.00033 0.00003 -0.00088 -0.00085 2.05159 R74 2.64396 0.00163 -0.00001 0.00187 0.00186 2.64582 R75 2.88647 0.00263 -0.00005 0.00377 0.00371 2.89018 R76 2.07054 -0.00072 -0.00001 0.00033 0.00032 2.07085 R77 2.91021 0.00085 0.00001 0.00008 0.00009 2.91030 R78 2.91113 0.00084 0.00001 -0.00051 -0.00049 2.91064 R79 2.07292 0.00003 0.00000 0.00035 0.00035 2.07328 R80 2.07441 -0.00028 -0.00001 0.00042 0.00042 2.07482 R81 2.07564 -0.00021 -0.00001 0.00054 0.00053 2.07617 R82 2.07743 -0.00012 -0.00001 0.00078 0.00077 2.07820 R83 2.07741 -0.00023 -0.00001 0.00048 0.00047 2.07788 R84 2.07447 -0.00030 -0.00001 0.00030 0.00029 2.07476 R85 2.07454 -0.00017 -0.00002 0.00109 0.00106 2.07561 R86 2.90372 0.00152 0.00000 0.00050 0.00050 2.90423 R87 2.92053 0.00043 0.00001 -0.00074 -0.00073 2.91980 R88 2.07412 -0.00028 0.00000 0.00024 0.00024 2.07435 R89 2.07488 -0.00008 -0.00001 0.00068 0.00067 2.07555 R90 2.07703 -0.00034 -0.00001 0.00073 0.00072 2.07776 R91 2.07753 -0.00016 -0.00001 0.00071 0.00070 2.07823 R92 2.07807 -0.00030 -0.00001 0.00027 0.00027 2.07834 R93 2.07261 -0.00035 0.00000 -0.00007 -0.00007 2.07253 R94 2.70915 -0.00068 0.00000 -0.00286 -0.00286 2.70629 R95 2.70126 0.00059 -0.00003 0.00124 0.00121 2.70246 R96 2.65536 0.00082 0.00000 0.00035 0.00037 2.65573 R97 2.87977 0.00121 -0.00003 0.00160 0.00158 2.88134 R98 2.05354 0.00080 0.00003 -0.00033 -0.00031 2.05324 R99 2.62357 0.00006 0.00002 0.00034 0.00036 2.62393 R100 2.05553 0.00083 0.00003 -0.00049 -0.00047 2.05506 R101 2.63592 0.00011 0.00002 0.00046 0.00047 2.63639 R102 2.05155 0.00059 0.00003 -0.00087 -0.00084 2.05071 R103 2.64249 0.00054 -0.00001 0.00139 0.00137 2.64386 R104 2.88697 0.00116 -0.00003 0.00232 0.00229 2.88925 R105 2.06415 -0.00064 -0.00002 0.00069 0.00067 2.06482 R106 2.91141 0.00045 0.00003 -0.00086 -0.00083 2.91057 R107 2.90980 0.00132 -0.00002 0.00122 0.00121 2.91101 R108 2.06353 0.00032 0.00000 0.00066 0.00067 2.06420 R109 2.07513 -0.00015 -0.00001 0.00049 0.00048 2.07561 R110 2.07823 -0.00030 -0.00001 0.00055 0.00054 2.07877 R111 2.07606 -0.00028 -0.00001 0.00051 0.00051 2.07657 R112 2.07628 -0.00013 -0.00001 0.00075 0.00073 2.07702 R113 2.07549 -0.00030 -0.00001 0.00033 0.00032 2.07582 R114 2.06886 -0.00043 -0.00001 -0.00006 -0.00007 2.06879 R115 2.90319 0.00076 0.00001 -0.00141 -0.00139 2.90180 R116 2.91370 0.00016 0.00002 -0.00148 -0.00146 2.91224 R117 2.07159 -0.00043 0.00000 0.00022 0.00022 2.07181 R118 2.07508 -0.00025 -0.00001 0.00048 0.00047 2.07555 R119 2.07644 -0.00030 -0.00001 0.00048 0.00047 2.07692 R120 2.07756 -0.00011 -0.00001 0.00070 0.00069 2.07825 R121 2.07764 -0.00024 -0.00001 0.00045 0.00044 2.07808 R122 2.07326 -0.00035 0.00001 -0.00068 -0.00067 2.07259 A1 1.48678 0.00350 -0.00016 0.01344 0.01328 1.50005 A2 1.93838 0.00117 0.00005 -0.00524 -0.00517 1.93321 A3 1.26707 -0.00111 0.00002 -0.00550 -0.00545 1.26162 A4 1.81525 0.00082 -0.00019 0.00742 0.00721 1.82246 A5 1.91896 0.00126 -0.00016 0.00468 0.00452 1.92348 A6 1.24163 -0.00080 -0.00003 -0.00123 -0.00125 1.24038 A7 1.83727 0.00193 0.00011 -0.00277 -0.00265 1.83462 A8 2.12229 0.00112 0.00006 -0.00183 -0.00177 2.12052 A9 2.06381 0.00023 -0.00009 0.00429 0.00420 2.06801 A10 2.09006 -0.00131 0.00005 -0.00274 -0.00270 2.08736 A11 2.07607 0.00035 -0.00002 0.00119 0.00116 2.07723 A12 2.15960 0.00185 -0.00004 0.00274 0.00270 2.16230 A13 2.04752 -0.00220 0.00005 -0.00395 -0.00390 2.04362 A14 2.07761 -0.00003 0.00000 0.00035 0.00036 2.07796 A15 2.11794 0.00052 -0.00001 0.00052 0.00050 2.11844 A16 2.08755 -0.00048 0.00001 -0.00085 -0.00084 2.08672 A17 2.10068 -0.00017 -0.00001 0.00001 0.00000 2.10068 A18 2.08388 0.00018 0.00001 -0.00046 -0.00045 2.08343 A19 2.09838 -0.00001 -0.00001 0.00035 0.00035 2.09872 A20 2.08265 -0.00086 0.00004 -0.00195 -0.00191 2.08074 A21 2.11616 0.00061 -0.00003 0.00130 0.00127 2.11743 A22 2.08434 0.00025 -0.00001 0.00068 0.00067 2.08501 A23 2.07869 -0.00035 0.00001 -0.00018 -0.00018 2.07851 A24 2.13033 0.00073 -0.00004 0.00201 0.00196 2.13230 A25 2.07189 -0.00039 0.00004 -0.00227 -0.00223 2.06965 A26 1.89857 -0.00024 0.00000 -0.00066 -0.00066 1.89791 A27 1.95948 0.00079 -0.00003 0.00403 0.00400 1.96348 A28 1.94300 -0.00031 -0.00001 -0.00050 -0.00050 1.94250 A29 1.84817 0.00013 0.00004 -0.00123 -0.00119 1.84698 A30 1.88168 0.00036 -0.00004 0.00279 0.00275 1.88443 A31 1.92860 -0.00072 0.00004 -0.00441 -0.00437 1.92423 A32 1.93628 0.00012 -0.00004 0.00203 0.00199 1.93827 A33 1.91196 -0.00021 -0.00001 -0.00033 -0.00034 1.91161 A34 1.95031 -0.00043 -0.00005 0.00166 0.00161 1.95191 A35 1.89154 0.00015 0.00003 -0.00098 -0.00095 1.89059 A36 1.88541 0.00017 0.00003 -0.00046 -0.00043 1.88498 A37 1.88669 0.00022 0.00004 -0.00210 -0.00206 1.88463 A38 1.92819 -0.00043 -0.00001 -0.00106 -0.00107 1.92712 A39 1.92756 -0.00024 -0.00002 0.00067 0.00064 1.92821 A40 1.94271 0.00005 -0.00006 0.00295 0.00289 1.94560 A41 1.89399 0.00028 0.00002 -0.00061 -0.00059 1.89340 A42 1.88073 0.00017 0.00004 -0.00190 -0.00186 1.87887 A43 1.88911 0.00020 0.00003 -0.00017 -0.00014 1.88897 A44 1.89466 -0.00038 -0.00002 0.00003 0.00002 1.89468 A45 2.00868 0.00102 -0.00007 0.00428 0.00421 2.01289 A46 1.90324 -0.00023 0.00003 -0.00127 -0.00124 1.90200 A47 1.85331 -0.00009 0.00004 -0.00147 -0.00143 1.85188 A48 1.88024 0.00058 -0.00004 0.00304 0.00301 1.88324 A49 1.91913 -0.00090 0.00006 -0.00450 -0.00445 1.91468 A50 1.95606 -0.00043 -0.00005 0.00185 0.00180 1.95785 A51 1.90230 0.00015 -0.00001 0.00050 0.00049 1.90279 A52 1.95585 -0.00034 -0.00005 0.00075 0.00071 1.95656 A53 1.88687 0.00018 0.00003 -0.00121 -0.00118 1.88569 A54 1.88932 0.00032 0.00003 0.00025 0.00028 1.88960 A55 1.87031 0.00015 0.00006 -0.00241 -0.00236 1.86795 A56 1.91987 -0.00027 -0.00001 -0.00057 -0.00058 1.91929 A57 1.93162 -0.00021 -0.00003 0.00100 0.00096 1.93258 A58 1.93572 0.00011 -0.00003 0.00164 0.00161 1.93733 A59 1.89052 0.00021 0.00003 -0.00113 -0.00110 1.88942 A60 1.89157 0.00009 0.00003 -0.00112 -0.00109 1.89047 A61 1.89340 0.00008 0.00002 0.00009 0.00010 1.89350 A62 2.19325 -0.00168 -0.00005 -0.00535 -0.00546 2.18779 A63 2.01382 0.00150 0.00002 0.00564 0.00559 2.01941 A64 2.07575 0.00016 0.00003 -0.00076 -0.00075 2.07500 A65 2.07696 0.00030 -0.00001 0.00175 0.00174 2.07870 A66 2.17487 -0.00120 -0.00001 -0.00516 -0.00521 2.16967 A67 2.03127 0.00091 0.00002 0.00356 0.00355 2.03482 A68 2.07068 0.00027 0.00000 0.00079 0.00079 2.07147 A69 2.12365 -0.00001 -0.00001 -0.00052 -0.00053 2.12312 A70 2.08885 -0.00027 0.00001 -0.00027 -0.00027 2.08858 A71 2.10092 -0.00007 0.00000 -0.00003 -0.00003 2.10090 A72 2.08408 0.00001 0.00001 -0.00044 -0.00045 2.08364 A73 2.09815 0.00006 0.00000 0.00044 0.00043 2.09858 A74 2.08441 -0.00064 0.00002 -0.00118 -0.00116 2.08325 A75 2.11859 0.00039 -0.00001 0.00119 0.00118 2.11976 A76 2.08015 0.00025 -0.00001 -0.00003 -0.00004 2.08011 A77 2.08629 -0.00087 0.00000 -0.00133 -0.00132 2.08497 A78 2.13795 0.00027 -0.00001 0.00331 0.00328 2.14123 A79 2.05607 0.00064 0.00002 -0.00210 -0.00208 2.05399 A80 1.89972 -0.00034 0.00002 -0.00380 -0.00378 1.89594 A81 1.93583 -0.00007 -0.00001 0.00174 0.00173 1.93756 A82 1.96373 0.00027 -0.00001 0.00102 0.00101 1.96474 A83 1.87725 -0.00002 0.00000 -0.00031 -0.00031 1.87694 A84 1.87754 -0.00010 0.00000 -0.00044 -0.00044 1.87710 A85 1.90685 0.00023 0.00001 0.00162 0.00163 1.90848 A86 1.94217 -0.00017 -0.00004 0.00093 0.00088 1.94305 A87 1.92243 -0.00022 -0.00002 0.00037 0.00035 1.92278 A88 1.92561 -0.00022 -0.00002 0.00067 0.00065 1.92626 A89 1.88523 0.00021 0.00003 -0.00090 -0.00087 1.88436 A90 1.89645 0.00017 0.00002 -0.00030 -0.00028 1.89617 A91 1.89066 0.00026 0.00003 -0.00085 -0.00083 1.88984 A92 1.94767 -0.00030 -0.00004 0.00036 0.00033 1.94799 A93 1.91126 -0.00003 -0.00002 0.00091 0.00090 1.91216 A94 1.94916 -0.00036 -0.00005 0.00121 0.00117 1.95033 A95 1.87795 0.00023 0.00004 -0.00141 -0.00136 1.87658 A96 1.88551 0.00029 0.00003 -0.00045 -0.00041 1.88510 A97 1.89001 0.00022 0.00003 -0.00079 -0.00076 1.88925 A98 1.88968 -0.00021 -0.00002 0.00125 0.00123 1.89092 A99 1.99097 0.00036 -0.00010 0.00446 0.00436 1.99533 A100 1.90987 0.00006 0.00002 -0.00035 -0.00033 1.90954 A101 1.85254 -0.00005 0.00004 -0.00173 -0.00170 1.85084 A102 1.87266 0.00018 0.00002 -0.00152 -0.00150 1.87116 A103 1.94292 -0.00034 0.00004 -0.00239 -0.00235 1.94057 A104 1.94413 -0.00047 -0.00004 0.00171 0.00166 1.94579 A105 1.90464 0.00022 -0.00001 0.00081 0.00080 1.90544 A106 1.96257 -0.00027 -0.00006 0.00115 0.00109 1.96367 A107 1.88521 0.00020 0.00004 -0.00178 -0.00174 1.88347 A108 1.88856 0.00033 0.00003 0.00011 0.00013 1.88870 A109 1.87598 0.00004 0.00005 -0.00227 -0.00222 1.87377 A110 1.92783 -0.00018 -0.00002 0.00063 0.00061 1.92844 A111 1.92975 -0.00032 -0.00002 -0.00009 -0.00011 1.92964 A112 1.93185 -0.00022 -0.00002 0.00067 0.00065 1.93250 A113 1.89082 0.00027 0.00002 -0.00049 -0.00046 1.89036 A114 1.89082 0.00025 0.00002 -0.00045 -0.00043 1.89039 A115 1.89157 0.00024 0.00002 -0.00033 -0.00030 1.89127 A116 2.11636 0.00303 -0.00008 0.00413 0.00399 2.12035 A117 2.07383 -0.00296 0.00006 -0.00427 -0.00426 2.06957 A118 2.08818 -0.00011 0.00004 -0.00142 -0.00141 2.08677 A119 2.07726 -0.00032 -0.00001 0.00063 0.00063 2.07789 A120 2.16219 0.00211 -0.00007 0.00336 0.00328 2.16547 A121 2.04371 -0.00178 0.00008 -0.00403 -0.00396 2.03975 A122 2.07667 -0.00001 0.00001 0.00012 0.00012 2.07679 A123 2.11762 0.00047 -0.00002 0.00064 0.00061 2.11823 A124 2.08887 -0.00046 0.00001 -0.00071 -0.00071 2.08816 A125 2.10116 -0.00024 0.00000 -0.00014 -0.00014 2.10101 A126 2.08384 0.00034 0.00001 -0.00030 -0.00029 2.08355 A127 2.09799 -0.00009 -0.00001 0.00034 0.00033 2.09833 A128 2.08165 -0.00089 0.00005 -0.00267 -0.00263 2.07901 A129 2.11689 0.00030 -0.00002 0.00099 0.00097 2.11785 A130 2.08465 0.00059 -0.00003 0.00170 0.00167 2.08631 A131 2.07867 -0.00067 0.00000 -0.00047 -0.00046 2.07821 A132 2.12752 -0.00125 0.00002 -0.00114 -0.00114 2.12638 A133 2.07537 0.00192 -0.00001 0.00128 0.00126 2.07662 A134 1.90353 -0.00023 -0.00001 -0.00147 -0.00147 1.90205 A135 1.96025 0.00070 -0.00004 0.00417 0.00413 1.96437 A136 1.94513 -0.00058 0.00003 -0.00239 -0.00236 1.94277 A137 1.84719 -0.00025 0.00003 -0.00193 -0.00190 1.84528 A138 1.88151 0.00065 -0.00005 0.00480 0.00474 1.88626 A139 1.92191 -0.00026 0.00005 -0.00305 -0.00300 1.91891 A140 1.93901 -0.00029 -0.00004 0.00043 0.00040 1.93940 A141 1.91195 -0.00035 0.00000 -0.00150 -0.00149 1.91046 A142 1.94717 -0.00012 -0.00006 0.00336 0.00330 1.95047 A143 1.89206 0.00028 0.00003 -0.00079 -0.00076 1.89130 A144 1.88591 0.00027 0.00003 -0.00007 -0.00005 1.88586 A145 1.88611 0.00024 0.00004 -0.00158 -0.00154 1.88457 A146 1.92763 -0.00058 0.00000 -0.00158 -0.00158 1.92605 A147 1.92449 -0.00003 -0.00003 0.00153 0.00150 1.92599 A148 1.94666 0.00016 -0.00007 0.00373 0.00366 1.95032 A149 1.89288 0.00023 0.00003 -0.00101 -0.00099 1.89189 A150 1.87983 0.00014 0.00006 -0.00323 -0.00317 1.87666 A151 1.89077 0.00010 0.00001 0.00038 0.00038 1.89115 A152 1.89237 -0.00054 0.00002 -0.00143 -0.00141 1.89097 A153 2.00648 0.00128 -0.00011 0.00577 0.00567 2.01215 A154 1.90928 0.00000 0.00000 0.00064 0.00064 1.90992 A155 1.85768 -0.00008 0.00005 -0.00294 -0.00289 1.85479 A156 1.88665 0.00040 -0.00003 0.00177 0.00174 1.88839 A157 1.90745 -0.00107 0.00007 -0.00400 -0.00394 1.90351 A158 1.96075 -0.00059 -0.00005 0.00023 0.00018 1.96093 A159 1.90349 0.00024 -0.00002 0.00096 0.00095 1.90444 A160 1.94920 -0.00018 -0.00005 0.00223 0.00218 1.95138 A161 1.88980 0.00015 0.00003 -0.00089 -0.00086 1.88894 A162 1.88543 0.00036 0.00004 0.00008 0.00011 1.88554 A163 1.87222 0.00005 0.00006 -0.00287 -0.00281 1.86941 A164 1.91359 -0.00008 0.00000 -0.00016 -0.00016 1.91343 A165 1.93021 -0.00038 -0.00003 0.00037 0.00034 1.93055 A166 1.94636 -0.00006 -0.00006 0.00229 0.00224 1.94860 A167 1.88937 0.00025 0.00003 -0.00129 -0.00126 1.88811 A168 1.89137 0.00011 0.00003 -0.00135 -0.00131 1.89006 A169 1.89158 0.00018 0.00002 0.00000 0.00002 1.89161 A170 2.19332 0.00181 0.00007 -0.00418 -0.00413 2.18919 A171 2.01514 -0.00286 -0.00008 0.00156 0.00146 2.01661 A172 2.07190 0.00105 0.00000 0.00225 0.00227 2.07417 A173 2.08076 -0.00080 0.00001 -0.00056 -0.00061 2.08015 A174 2.16817 -0.00026 0.00001 -0.00304 -0.00314 2.16502 A175 2.03337 0.00107 -0.00002 0.00459 0.00446 2.03783 A176 2.06960 0.00025 0.00000 0.00052 0.00050 2.07011 A177 2.12246 0.00016 -0.00001 -0.00028 -0.00027 2.12219 A178 2.09106 -0.00041 0.00001 -0.00018 -0.00019 2.09087 A179 2.10167 -0.00022 0.00000 -0.00044 -0.00044 2.10123 A180 2.08269 0.00043 0.00000 0.00067 0.00067 2.08336 A181 2.09878 -0.00021 0.00000 -0.00025 -0.00025 2.09852 A182 2.08295 -0.00035 0.00002 -0.00124 -0.00122 2.08173 A183 2.12144 -0.00035 -0.00001 -0.00031 -0.00034 2.12110 A184 2.07872 0.00071 -0.00001 0.00165 0.00163 2.08035 A185 2.08597 -0.00047 0.00002 -0.00182 -0.00181 2.08416 A186 2.14002 -0.00274 -0.00001 -0.00334 -0.00335 2.13666 A187 2.05532 0.00319 -0.00001 0.00495 0.00494 2.06025 A188 1.89742 -0.00029 0.00002 -0.00191 -0.00189 1.89553 A189 1.92065 0.00038 -0.00005 0.00447 0.00442 1.92507 A190 1.97719 0.00004 -0.00003 -0.00001 -0.00005 1.97714 A191 1.87917 -0.00011 0.00004 -0.00188 -0.00184 1.87733 A192 1.87065 0.00020 0.00001 -0.00068 -0.00067 1.86997 A193 1.91555 -0.00024 0.00002 -0.00028 -0.00026 1.91528 A194 1.94086 -0.00035 -0.00003 0.00070 0.00068 1.94153 A195 1.92642 -0.00026 -0.00002 0.00035 0.00033 1.92675 A196 1.92171 -0.00009 -0.00002 0.00098 0.00095 1.92266 A197 1.88768 0.00030 0.00002 -0.00041 -0.00039 1.88729 A198 1.89087 0.00026 0.00002 -0.00043 -0.00041 1.89046 A199 1.89513 0.00016 0.00003 -0.00127 -0.00124 1.89389 A200 1.95182 -0.00031 -0.00004 0.00058 0.00054 1.95236 A201 1.90910 0.00007 -0.00002 0.00115 0.00113 1.91023 A202 1.94500 -0.00019 -0.00005 0.00145 0.00140 1.94640 A203 1.87564 0.00024 0.00004 -0.00107 -0.00103 1.87461 A204 1.88922 0.00016 0.00004 -0.00103 -0.00099 1.88823 A205 1.89079 0.00006 0.00003 -0.00125 -0.00122 1.88957 A206 1.89308 -0.00051 0.00002 -0.00302 -0.00298 1.89010 A207 1.98651 0.00208 -0.00008 0.00885 0.00877 1.99528 A208 1.90973 -0.00102 -0.00002 0.00131 0.00126 1.91099 A209 1.86063 -0.00078 0.00008 -0.00866 -0.00857 1.85206 A210 1.86834 0.00063 0.00000 -0.00033 -0.00033 1.86801 A211 1.94067 -0.00047 0.00000 0.00094 0.00091 1.94158 A212 1.94408 -0.00019 -0.00004 0.00064 0.00059 1.94467 A213 1.90946 -0.00043 0.00000 -0.00145 -0.00145 1.90801 A214 1.95670 0.00006 -0.00006 0.00324 0.00318 1.95988 A215 1.88738 0.00018 0.00003 -0.00140 -0.00138 1.88600 A216 1.88900 0.00020 0.00003 0.00066 0.00068 1.88968 A217 1.87468 0.00021 0.00005 -0.00192 -0.00186 1.87281 A218 1.92787 -0.00013 -0.00003 0.00097 0.00094 1.92881 A219 1.92953 -0.00031 -0.00002 0.00004 0.00002 1.92955 A220 1.93043 -0.00032 -0.00001 -0.00109 -0.00110 1.92933 A221 1.89132 0.00023 0.00002 -0.00049 -0.00047 1.89085 A222 1.89174 0.00030 0.00001 0.00100 0.00100 1.89275 A223 1.89181 0.00026 0.00002 -0.00041 -0.00039 1.89142 D1 -2.77299 -0.00190 -0.00016 -0.00229 -0.00243 -2.77542 D2 1.78772 -0.00212 0.00006 -0.00993 -0.00988 1.77784 D3 -2.74768 0.00053 -0.00049 -0.02290 -0.02339 -2.77107 D4 1.79179 -0.00099 -0.00065 -0.01815 -0.01879 1.77300 D5 0.83492 -0.00032 -0.00009 0.03220 0.03212 0.86703 D6 -2.43409 -0.00002 0.00004 0.02943 0.02948 -2.40461 D7 2.16926 -0.00105 -0.00012 0.02787 0.02774 2.19700 D8 -1.09974 -0.00076 0.00001 0.02510 0.02510 -1.07464 D9 1.28707 0.00117 -0.00016 -0.01229 -0.01246 1.27461 D10 -1.82533 0.00180 -0.00029 0.00687 0.00657 -1.81875 D11 -0.59888 0.00031 -0.00026 -0.00401 -0.00426 -0.60315 D12 2.57191 0.00094 -0.00039 0.01515 0.01477 2.58668 D13 0.82408 0.00140 0.00089 0.05162 0.05252 0.87660 D14 -2.42323 0.00097 0.00102 0.03443 0.03545 -2.38778 D15 2.13456 0.00135 0.00086 0.05032 0.05118 2.18574 D16 -1.11276 0.00093 0.00100 0.03313 0.03412 -1.07864 D17 1.26184 -0.00062 -0.00108 -0.00580 -0.00687 1.25497 D18 -1.79757 -0.00065 -0.00096 -0.00054 -0.00151 -1.79909 D19 -0.59325 -0.00129 -0.00088 -0.01135 -0.01222 -0.60547 D20 2.63053 -0.00133 -0.00076 -0.00610 -0.00686 2.62366 D21 3.10294 0.00037 0.00000 0.00227 0.00228 3.10522 D22 -0.04184 -0.00002 0.00000 -0.00520 -0.00521 -0.04705 D23 0.09063 -0.00005 -0.00012 0.00458 0.00446 0.09509 D24 -3.05415 -0.00043 -0.00012 -0.00290 -0.00303 -3.05718 D25 -3.08056 -0.00058 0.00004 -0.00659 -0.00654 -3.08710 D26 -0.01229 -0.00066 0.00019 -0.01378 -0.01359 -0.02588 D27 -0.06395 -0.00011 0.00017 -0.00925 -0.00908 -0.07303 D28 3.00432 -0.00019 0.00031 -0.01644 -0.01613 2.98820 D29 3.10599 -0.00013 -0.00002 0.00066 0.00065 3.10663 D30 -0.04972 0.00006 -0.00001 0.00251 0.00250 -0.04722 D31 -0.03263 0.00022 -0.00002 0.00765 0.00762 -0.02501 D32 3.09486 0.00041 -0.00001 0.00949 0.00947 3.10432 D33 0.20349 0.00033 -0.00020 0.02897 0.02877 0.23226 D34 2.24307 0.00081 -0.00018 0.02942 0.02924 2.27230 D35 -1.86750 0.00023 -0.00015 0.02626 0.02610 -1.84140 D36 -2.94124 -0.00004 -0.00020 0.02162 0.02142 -2.91981 D37 -0.90166 0.00044 -0.00018 0.02207 0.02189 -0.87977 D38 1.27095 -0.00014 -0.00015 0.01891 0.01876 1.28971 D39 -3.13650 -0.00011 -0.00002 0.00003 0.00001 -3.13649 D40 -0.01869 -0.00001 0.00009 -0.00495 -0.00487 -0.02356 D41 -0.00910 0.00009 -0.00001 0.00190 0.00188 -0.00722 D42 3.10871 0.00018 0.00010 -0.00309 -0.00300 3.10571 D43 -3.10340 0.00000 -0.00011 0.00534 0.00522 -3.09818 D44 0.04664 -0.00015 -0.00004 0.00006 0.00002 0.04666 D45 0.01444 0.00010 -0.00001 0.00035 0.00034 0.01478 D46 -3.11871 -0.00006 0.00007 -0.00493 -0.00486 -3.12357 D47 -0.00516 0.00026 -0.00009 0.00708 0.00700 0.00184 D48 -3.07590 0.00030 -0.00023 0.01384 0.01362 -3.06229 D49 -3.13829 0.00011 -0.00002 0.00181 0.00180 -3.13649 D50 0.07415 0.00015 -0.00015 0.00857 0.00841 0.08256 D51 0.57740 -0.00002 -0.00024 0.01816 0.01791 0.59532 D52 2.65097 0.00026 -0.00025 0.01905 0.01880 2.66977 D53 -1.46659 -0.00037 -0.00021 0.01521 0.01500 -1.45158 D54 -2.63724 -0.00010 -0.00010 0.01109 0.01098 -2.62625 D55 -0.56367 0.00017 -0.00011 0.01198 0.01187 -0.55180 D56 1.60196 -0.00045 -0.00007 0.00814 0.00807 1.61003 D57 -0.98474 -0.00004 -0.00022 0.02030 0.02008 -0.96466 D58 -3.07231 -0.00017 -0.00022 0.02046 0.02023 -3.05209 D59 1.12048 -0.00003 -0.00024 0.02224 0.02200 1.14249 D60 1.08478 0.00019 -0.00022 0.02094 0.02072 1.10551 D61 -1.00279 0.00006 -0.00022 0.02110 0.02087 -0.98192 D62 -3.09318 0.00020 -0.00024 0.02289 0.02265 -3.07053 D63 3.11789 0.00033 -0.00022 0.02132 0.02110 3.13899 D64 1.03031 0.00020 -0.00022 0.02147 0.02125 1.05156 D65 -1.06008 0.00034 -0.00024 0.02326 0.02303 -1.03705 D66 -1.09173 -0.00030 0.00017 -0.01815 -0.01798 -1.10971 D67 3.09593 -0.00021 0.00016 -0.01713 -0.01697 3.07896 D68 0.99704 -0.00034 0.00018 -0.01931 -0.01914 0.97790 D69 3.11036 -0.00005 0.00020 -0.01880 -0.01860 3.09176 D70 1.01484 0.00003 0.00019 -0.01778 -0.01759 0.99724 D71 -1.08406 -0.00009 0.00021 -0.01996 -0.01976 -1.10382 D72 1.09818 -0.00003 0.00015 -0.01656 -0.01640 1.08177 D73 -0.99735 0.00005 0.00014 -0.01554 -0.01540 -1.01275 D74 -3.09625 -0.00007 0.00016 -0.01772 -0.01756 -3.11381 D75 -0.95278 0.00005 -0.00014 0.01423 0.01408 -0.93870 D76 -3.04064 -0.00001 -0.00014 0.01425 0.01411 -3.02653 D77 1.17542 -0.00009 -0.00018 0.01646 0.01628 1.19170 D78 1.14369 0.00014 -0.00018 0.01583 0.01565 1.15934 D79 -0.94417 0.00008 -0.00018 0.01585 0.01567 -0.92850 D80 -3.01130 0.00000 -0.00021 0.01806 0.01784 -2.99345 D81 -3.11002 0.00031 -0.00017 0.01634 0.01618 -3.09384 D82 1.08531 0.00025 -0.00017 0.01637 0.01620 1.10151 D83 -0.98182 0.00017 -0.00021 0.01857 0.01837 -0.96345 D84 -1.10929 -0.00024 -0.00008 0.00669 0.00660 -1.10269 D85 3.08545 -0.00021 -0.00010 0.00783 0.00773 3.09318 D86 0.98307 -0.00024 -0.00007 0.00596 0.00589 0.98896 D87 3.12078 0.00001 -0.00006 0.00564 0.00558 3.12636 D88 1.03233 0.00005 -0.00007 0.00678 0.00671 1.03904 D89 -1.07005 0.00001 -0.00005 0.00492 0.00487 -1.06518 D90 1.10829 0.00026 -0.00011 0.00807 0.00796 1.11625 D91 -0.98016 0.00030 -0.00013 0.00920 0.00908 -0.97108 D92 -3.08254 0.00027 -0.00010 0.00734 0.00724 -3.07530 D93 3.12407 0.00008 -0.00018 0.01566 0.01542 3.13949 D94 -0.00290 0.00010 -0.00009 0.00311 0.00300 0.00010 D95 -0.04767 -0.00055 -0.00005 -0.00403 -0.00408 -0.05174 D96 3.10855 -0.00053 0.00005 -0.01658 -0.01649 3.09206 D97 -3.12265 -0.00022 0.00020 -0.01702 -0.01687 -3.13952 D98 -0.06443 0.00038 0.00031 -0.01889 -0.01862 -0.08305 D99 0.04605 0.00040 0.00008 0.00086 0.00095 0.04700 D100 3.10427 0.00100 0.00019 -0.00101 -0.00081 3.10347 D101 -3.12310 0.00021 0.00002 -0.00051 -0.00050 -3.12360 D102 0.01921 0.00030 -0.00001 0.00409 0.00406 0.02327 D103 0.00506 0.00018 -0.00007 0.01095 0.01090 0.01596 D104 -3.13582 0.00027 -0.00010 0.01554 0.01546 -3.12036 D105 -0.13767 0.00000 -0.00025 0.02007 0.01981 -0.11786 D106 1.92434 -0.00027 -0.00025 0.01838 0.01811 1.94246 D107 -2.21695 0.00018 -0.00025 0.02251 0.02224 -2.19471 D108 3.01820 0.00002 -0.00016 0.00783 0.00769 3.02589 D109 -1.20297 -0.00025 -0.00016 0.00614 0.00599 -1.19698 D110 0.93891 0.00020 -0.00016 0.01027 0.01012 0.94904 D111 -3.13782 -0.00012 0.00004 -0.00544 -0.00539 3.13997 D112 0.01176 0.00009 0.00003 -0.00087 -0.00082 0.01094 D113 0.00449 -0.00003 0.00002 -0.00080 -0.00078 0.00371 D114 -3.12911 0.00017 0.00001 0.00377 0.00378 -3.12533 D115 3.13673 -0.00032 -0.00007 0.00013 0.00005 3.13679 D116 -0.01368 -0.00021 -0.00001 -0.00239 -0.00240 -0.01607 D117 0.00311 -0.00012 -0.00008 0.00470 0.00462 0.00773 D118 3.13589 -0.00001 -0.00002 0.00217 0.00217 3.13806 D119 -0.01557 -0.00003 -0.00005 0.00235 0.00229 -0.01328 D120 -3.07767 -0.00059 -0.00015 0.00388 0.00370 -3.07397 D121 3.11723 0.00008 0.00001 -0.00017 -0.00017 3.11706 D122 0.05513 -0.00048 -0.00009 0.00135 0.00124 0.05637 D123 0.42634 -0.00038 0.00006 -0.00262 -0.00256 0.42378 D124 2.48438 -0.00038 0.00004 -0.00121 -0.00118 2.48320 D125 -1.60946 -0.00051 0.00004 -0.00132 -0.00128 -1.61074 D126 -2.79726 0.00014 0.00017 -0.00442 -0.00426 -2.80151 D127 -0.73922 0.00015 0.00015 -0.00302 -0.00287 -0.74209 D128 1.45013 0.00001 0.00014 -0.00312 -0.00298 1.44715 D129 -1.00030 0.00032 -0.00001 0.00255 0.00254 -0.99777 D130 -3.09057 0.00031 -0.00001 0.00283 0.00282 -3.08775 D131 1.10617 0.00027 -0.00002 0.00323 0.00321 1.10937 D132 1.07530 -0.00014 0.00000 -0.00126 -0.00126 1.07404 D133 -1.01496 -0.00015 0.00000 -0.00098 -0.00098 -1.01594 D134 -3.10142 -0.00019 -0.00001 -0.00058 -0.00059 -3.10201 D135 3.10839 -0.00014 0.00000 -0.00110 -0.00110 3.10729 D136 1.01813 -0.00016 0.00000 -0.00081 -0.00081 1.01731 D137 -1.06833 -0.00020 -0.00001 -0.00041 -0.00043 -1.06875 D138 -1.12240 -0.00023 0.00024 -0.02165 -0.02141 -1.14381 D139 3.08342 -0.00031 0.00022 -0.02072 -0.02050 3.06292 D140 0.99008 -0.00033 0.00023 -0.02112 -0.02089 0.96919 D141 3.06860 0.00008 0.00023 -0.01727 -0.01704 3.05156 D142 0.99124 0.00001 0.00021 -0.01634 -0.01613 0.97511 D143 -1.10211 -0.00001 0.00021 -0.01673 -0.01652 -1.11863 D144 1.03569 0.00004 0.00023 -0.01751 -0.01728 1.01841 D145 -1.04167 -0.00003 0.00021 -0.01658 -0.01638 -1.05804 D146 -3.13501 -0.00006 0.00021 -0.01698 -0.01677 3.13141 D147 -0.95974 0.00024 -0.00019 0.02028 0.02010 -0.93964 D148 -3.03964 0.00014 -0.00020 0.02091 0.02071 -3.01893 D149 1.16365 0.00012 -0.00023 0.02249 0.02227 1.18591 D150 1.11947 0.00015 -0.00024 0.02326 0.02302 1.14249 D151 -0.96044 0.00005 -0.00026 0.02389 0.02363 -0.93681 D152 -3.04033 0.00003 -0.00028 0.02547 0.02519 -3.01514 D153 -3.13151 0.00015 -0.00017 0.01921 0.01905 -3.11247 D154 1.07177 0.00006 -0.00019 0.01984 0.01966 1.09143 D155 -1.00813 0.00004 -0.00021 0.02142 0.02121 -0.98691 D156 -1.05158 -0.00024 0.00031 -0.02589 -0.02558 -1.07716 D157 3.13885 -0.00025 0.00031 -0.02564 -0.02533 3.11352 D158 1.04254 -0.00019 0.00031 -0.02561 -0.02530 1.01724 D159 -3.09813 -0.00012 0.00031 -0.02635 -0.02603 -3.12416 D160 1.09231 -0.00013 0.00031 -0.02609 -0.02578 1.06652 D161 -1.00401 -0.00007 0.00031 -0.02606 -0.02575 -1.02976 D162 1.16520 0.00002 0.00023 -0.02211 -0.02188 1.14332 D163 -0.92755 0.00001 0.00023 -0.02186 -0.02163 -0.94918 D164 -3.02386 0.00007 0.00023 -0.02183 -0.02160 -3.04547 D165 3.12894 -0.00063 0.00018 -0.02014 -0.01999 3.10894 D166 -0.02138 -0.00052 0.00030 -0.02586 -0.02559 -0.04697 D167 0.09392 -0.00003 0.00004 -0.00264 -0.00259 0.09133 D168 -3.05640 0.00007 0.00016 -0.00836 -0.00819 -3.06459 D169 -3.11865 0.00011 -0.00011 0.01316 0.01301 -3.10564 D170 -0.03909 0.00033 0.00003 0.00690 0.00689 -0.03220 D171 -0.08104 -0.00011 0.00002 -0.00341 -0.00338 -0.08442 D172 2.99853 0.00011 0.00015 -0.00967 -0.00950 2.98903 D173 3.10867 0.00003 0.00003 -0.00138 -0.00136 3.10732 D174 -0.04108 0.00015 -0.00006 0.00580 0.00573 -0.03534 D175 -0.02479 -0.00009 -0.00009 0.00391 0.00381 -0.02098 D176 3.10865 0.00004 -0.00017 0.01109 0.01090 3.11955 D177 0.19962 -0.00024 0.00013 -0.00669 -0.00656 0.19306 D178 2.24158 -0.00027 0.00014 -0.00753 -0.00739 2.23418 D179 -1.87561 -0.00054 0.00019 -0.01022 -0.01004 -1.88565 D180 -2.95054 -0.00012 0.00025 -0.01229 -0.01203 -2.96257 D181 -0.90858 -0.00016 0.00025 -0.01312 -0.01286 -0.92144 D182 1.25742 -0.00043 0.00031 -0.01582 -0.01551 1.24190 D183 3.13731 -0.00010 -0.00004 0.00217 0.00213 3.13944 D184 -0.02526 -0.00013 0.00002 -0.00281 -0.00279 -0.02805 D185 -0.01250 0.00003 -0.00012 0.00940 0.00927 -0.00322 D186 3.10812 0.00000 -0.00007 0.00442 0.00435 3.11247 D187 -3.10656 0.00006 -0.00005 0.00336 0.00331 -3.10325 D188 0.03877 -0.00002 0.00004 -0.00353 -0.00349 0.03528 D189 0.01409 0.00003 0.00001 -0.00161 -0.00161 0.01248 D190 -3.12377 -0.00005 0.00010 -0.00851 -0.00841 -3.13217 D191 0.01449 0.00016 -0.00006 0.00665 0.00658 0.02107 D192 -3.06695 0.00006 -0.00019 0.01281 0.01261 -3.05434 D193 -3.12336 0.00008 0.00002 -0.00025 -0.00023 -3.12359 D194 0.07839 -0.00002 -0.00011 0.00591 0.00580 0.08419 D195 0.68352 -0.00043 0.00036 -0.02799 -0.02763 0.65589 D196 2.75962 -0.00011 0.00037 -0.02908 -0.02871 2.73091 D197 -1.37021 -0.00059 0.00038 -0.02966 -0.02927 -1.39949 D198 -2.51999 -0.00031 0.00050 -0.03430 -0.03381 -2.55379 D199 -0.44389 0.00002 0.00051 -0.03539 -0.03488 -0.47877 D200 1.70947 -0.00047 0.00052 -0.03597 -0.03545 1.67402 D201 -0.95518 -0.00017 -0.00008 0.00400 0.00391 -0.95126 D202 -3.04510 -0.00011 -0.00009 0.00567 0.00558 -3.03952 D203 1.15042 -0.00010 -0.00011 0.00649 0.00639 1.15681 D204 1.12016 -0.00022 -0.00009 0.00330 0.00320 1.12336 D205 -0.96976 -0.00016 -0.00011 0.00497 0.00486 -0.96490 D206 -3.05743 -0.00015 -0.00012 0.00580 0.00568 -3.05175 D207 -3.13401 0.00028 -0.00012 0.00636 0.00625 -3.12777 D208 1.05925 0.00034 -0.00013 0.00804 0.00791 1.06716 D209 -1.02842 0.00035 -0.00015 0.00886 0.00872 -1.01970 D210 -1.15427 -0.00019 -0.00003 0.00364 0.00361 -1.15067 D211 3.03710 -0.00009 -0.00004 0.00493 0.00488 3.04198 D212 0.93558 -0.00030 0.00001 0.00095 0.00095 0.93653 D213 3.04059 0.00003 0.00000 0.00381 0.00381 3.04440 D214 0.94878 0.00013 -0.00002 0.00510 0.00509 0.95387 D215 -1.15274 -0.00008 0.00003 0.00113 0.00116 -1.15159 D216 1.03321 0.00010 -0.00003 0.00505 0.00503 1.03823 D217 -1.05861 0.00020 -0.00004 0.00634 0.00631 -1.05230 D218 3.12306 -0.00001 0.00001 0.00237 0.00238 3.12543 D219 -0.91978 0.00007 -0.00007 0.00455 0.00448 -0.91529 D220 -3.01506 0.00010 -0.00006 0.00487 0.00481 -3.01025 D221 1.20193 -0.00001 -0.00009 0.00644 0.00635 1.20828 D222 1.17557 0.00011 -0.00007 0.00419 0.00411 1.17968 D223 -0.91971 0.00014 -0.00007 0.00451 0.00443 -0.91527 D224 -2.98591 0.00002 -0.00010 0.00608 0.00598 -2.97993 D225 -3.07411 -0.00001 -0.00004 0.00267 0.00263 -3.07148 D226 1.11379 0.00002 -0.00004 0.00299 0.00296 1.11675 D227 -0.95241 -0.00009 -0.00007 0.00456 0.00450 -0.94791 D228 -1.13426 -0.00035 -0.00016 0.01706 0.01690 -1.11736 D229 3.06678 -0.00038 -0.00019 0.01853 0.01835 3.08513 D230 0.96055 -0.00030 -0.00016 0.01674 0.01658 0.97713 D231 3.09160 0.00007 -0.00017 0.01740 0.01723 3.10883 D232 1.00946 0.00005 -0.00019 0.01887 0.01868 1.02814 D233 -1.09677 0.00012 -0.00016 0.01708 0.01691 -1.07986 D234 1.07658 0.00052 -0.00026 0.02204 0.02178 1.09836 D235 -1.00556 0.00049 -0.00028 0.02351 0.02323 -0.98233 D236 -3.11180 0.00057 -0.00025 0.02171 0.02146 -3.09033 D237 -3.08982 0.00010 0.00018 -0.00123 -0.00107 -3.09089 D238 0.09874 -0.00024 0.00036 -0.02732 -0.02692 0.07182 D239 -0.03284 -0.00003 0.00006 -0.00669 -0.00663 -0.03947 D240 -3.12746 -0.00037 0.00024 -0.03277 -0.03248 3.12324 D241 3.11960 -0.00027 -0.00014 -0.00304 -0.00318 3.11641 D242 -0.08938 -0.00053 -0.00014 -0.00676 -0.00690 -0.09628 D243 0.05411 -0.00036 -0.00004 0.00215 0.00212 0.05623 D244 3.12832 -0.00061 -0.00004 -0.00157 -0.00159 3.12673 D245 -3.13168 0.00002 -0.00001 -0.00110 -0.00112 -3.13280 D246 -0.00228 0.00030 -0.00003 0.00470 0.00466 0.00238 D247 -0.03347 0.00030 -0.00017 0.02281 0.02267 -0.01080 D248 3.09592 0.00058 -0.00019 0.02860 0.02846 3.12438 D249 -0.19998 0.00033 -0.00055 0.05235 0.05181 -0.14817 D250 1.85412 0.00024 -0.00052 0.05152 0.05100 1.90512 D251 -2.27749 0.00025 -0.00056 0.05452 0.05396 -2.22352 D252 2.98741 0.00004 -0.00038 0.02704 0.02665 3.01407 D253 -1.24167 -0.00004 -0.00035 0.02620 0.02584 -1.21582 D254 0.90991 -0.00003 -0.00039 0.02920 0.02881 0.93872 D255 -3.13502 -0.00007 -0.00001 -0.00029 -0.00031 -3.13533 D256 0.01633 -0.00020 -0.00003 0.00193 0.00191 0.01824 D257 -0.00577 0.00021 -0.00003 0.00558 0.00555 -0.00022 D258 -3.13761 0.00009 -0.00005 0.00780 0.00777 -3.12984 D259 3.13408 0.00031 -0.00001 0.00188 0.00186 3.13594 D260 0.00585 -0.00021 0.00005 -0.00666 -0.00661 -0.00076 D261 0.00223 0.00018 -0.00003 0.00410 0.00407 0.00631 D262 -3.12600 -0.00033 0.00004 -0.00444 -0.00440 -3.13040 D263 -0.04135 0.00052 -0.00002 0.00464 0.00462 -0.03673 D264 -3.11880 0.00098 -0.00002 0.00848 0.00847 -3.11033 D265 3.11358 0.00001 0.00004 -0.00386 -0.00383 3.10975 D266 0.03612 0.00047 0.00004 -0.00002 0.00003 0.03615 D267 0.45148 0.00014 -0.00041 0.02818 0.02777 0.47925 D268 2.51925 0.00010 -0.00035 0.02071 0.02036 2.53961 D269 -1.58100 0.00022 -0.00041 0.02954 0.02914 -1.55186 D270 -2.75638 -0.00024 -0.00041 0.02428 0.02386 -2.73252 D271 -0.68861 -0.00027 -0.00035 0.01681 0.01645 -0.67216 D272 1.49432 -0.00015 -0.00041 0.02564 0.02524 1.51956 D273 -0.94396 0.00006 0.00006 -0.00606 -0.00600 -0.94996 D274 -3.03908 0.00008 0.00006 -0.00623 -0.00617 -3.04525 D275 1.15205 0.00011 0.00005 -0.00550 -0.00545 1.14660 D276 1.12142 -0.00014 0.00007 -0.00696 -0.00689 1.11453 D277 -0.97370 -0.00012 0.00007 -0.00713 -0.00706 -0.98076 D278 -3.06576 -0.00010 0.00007 -0.00640 -0.00633 -3.07209 D279 -3.13117 -0.00009 0.00012 -0.00897 -0.00885 -3.14002 D280 1.05689 -0.00007 0.00012 -0.00914 -0.00902 1.04787 D281 -1.03517 -0.00005 0.00011 -0.00841 -0.00830 -1.04347 D282 -1.17545 -0.00002 -0.00005 0.00684 0.00679 -1.16866 D283 3.03206 -0.00017 -0.00007 0.00706 0.00699 3.03905 D284 0.94179 -0.00017 -0.00006 0.00696 0.00689 0.94868 D285 3.01489 0.00019 -0.00006 0.00969 0.00962 3.02451 D286 0.93921 0.00004 -0.00008 0.00990 0.00982 0.94903 D287 -1.15106 0.00003 -0.00008 0.00980 0.00972 -1.14134 D288 0.97893 0.00033 -0.00012 0.01244 0.01232 0.99125 D289 -1.09675 0.00018 -0.00014 0.01266 0.01252 -1.08423 D290 3.09617 0.00018 -0.00014 0.01255 0.01242 3.10859 D291 -0.90544 -0.00020 -0.00017 0.01039 0.01024 -0.89520 D292 -2.99112 -0.00002 -0.00017 0.01268 0.01252 -2.97860 D293 1.21430 -0.00003 -0.00020 0.01399 0.01381 1.22811 D294 1.18082 -0.00013 -0.00014 0.00603 0.00588 1.18670 D295 -0.90485 0.00005 -0.00015 0.00831 0.00816 -0.89670 D296 -2.98262 0.00004 -0.00017 0.00963 0.00945 -2.97317 D297 -3.07177 -0.00007 -0.00009 0.00110 0.00101 -3.07077 D298 1.12573 0.00011 -0.00010 0.00339 0.00329 1.12902 D299 -0.95204 0.00010 -0.00012 0.00470 0.00458 -0.94746 D300 -1.05864 -0.00087 0.00016 -0.01615 -0.01599 -1.07463 D301 3.13127 -0.00088 0.00016 -0.01619 -0.01602 3.11525 D302 1.03574 -0.00079 0.00015 -0.01499 -0.01483 1.02090 D303 -3.10674 -0.00009 0.00015 -0.01309 -0.01294 -3.11967 D304 1.08318 -0.00009 0.00015 -0.01312 -0.01297 1.07021 D305 -1.01236 -0.00001 0.00014 -0.01192 -0.01178 -1.02414 D306 1.15060 0.00072 0.00005 -0.00303 -0.00298 1.14762 D307 -0.94267 0.00072 0.00005 -0.00306 -0.00301 -0.94568 D308 -3.03821 0.00080 0.00004 -0.00186 -0.00182 -3.04003 Item Value Threshold Converged? Maximum Force 0.003495 0.000450 NO RMS Force 0.000621 0.000300 NO Maximum Displacement 0.337101 0.001800 NO RMS Displacement 0.078700 0.001200 NO Predicted change in Energy=-8.004679D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 19:31:36 2017, MaxMem= 2147483648 cpu: 114.2 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.18D-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 0.021575 -0.019259 -1.126332 2 33 0 -1.844953 -0.133866 0.862395 3 33 0 1.865227 0.140001 0.877890 4 6 0 -3.557182 -0.942979 0.187197 5 6 0 -3.565684 -2.163678 -0.534938 6 6 0 -4.795513 -2.704638 -0.944030 7 1 0 -4.801034 -3.622976 -1.525894 8 6 0 -6.001039 -2.098139 -0.607895 9 1 0 -6.944119 -2.533974 -0.929509 10 6 0 -5.991229 -0.944254 0.174959 11 1 0 -6.935290 -0.495775 0.470002 12 6 0 -4.789914 -0.352119 0.583645 13 6 0 -2.303808 -2.937132 -0.916187 14 1 0 -1.458192 -2.533014 -0.348551 15 6 0 -2.389400 -4.427714 -0.538165 16 1 0 -2.613033 -4.551579 0.529023 17 1 0 -1.428515 -4.915345 -0.748302 18 1 0 -3.167385 -4.950465 -1.110942 19 6 0 -1.986012 -2.784867 -2.414846 20 1 0 -2.788607 -3.225301 -3.023791 21 1 0 -1.042402 -3.292865 -2.661586 22 1 0 -1.892536 -1.728724 -2.700693 23 6 0 -4.850529 0.849601 1.527083 24 1 0 -3.980167 1.487247 1.335949 25 6 0 -6.084375 1.752097 1.364194 26 1 0 -6.214472 2.092989 0.329358 27 1 0 -5.966275 2.638707 2.002226 28 1 0 -7.009237 1.249162 1.680076 29 6 0 -4.760876 0.348713 2.984335 30 1 0 -5.629193 -0.284188 3.217936 31 1 0 -4.752255 1.194821 3.686963 32 1 0 -3.850474 -0.243284 3.141356 33 6 0 -1.850472 1.772271 0.111359 34 6 0 -2.383940 2.160177 -1.157911 35 6 0 -2.320319 3.510750 -1.542327 36 1 0 -2.742865 3.800826 -2.500645 37 6 0 -1.728709 4.471410 -0.733063 38 1 0 -1.689583 5.510547 -1.051724 39 6 0 -1.170712 4.089188 0.487237 40 1 0 -0.704190 4.839957 1.117727 41 6 0 -1.210360 2.761287 0.923693 42 6 0 -3.035112 1.196760 -2.149506 43 1 0 -2.910185 0.176639 -1.778373 44 6 0 -4.546216 1.465255 -2.268810 45 1 0 -5.040816 1.390964 -1.297738 46 1 0 -5.009416 0.730927 -2.942119 47 1 0 -4.725258 2.470046 -2.678587 48 6 0 -2.392055 1.264237 -3.549694 49 1 0 -2.559624 2.240057 -4.025227 50 1 0 -2.841123 0.498629 -4.198169 51 1 0 -1.308762 1.087972 -3.508862 52 6 0 -0.654101 2.453838 2.312993 53 1 0 -0.433683 1.382544 2.366604 54 6 0 0.661310 3.174737 2.641376 55 1 0 1.422355 2.990292 1.874690 56 1 0 1.048538 2.800505 3.598762 57 1 0 0.531705 4.261520 2.742358 58 6 0 -1.731576 2.751094 3.373127 59 1 0 -2.007601 3.815525 3.353594 60 1 0 -1.360368 2.508876 4.379529 61 1 0 -2.634319 2.157619 3.185848 62 6 0 3.575330 0.943733 0.186820 63 6 0 3.579207 2.154163 -0.553190 64 6 0 4.806079 2.690478 -0.977157 65 1 0 4.805954 3.600570 -1.571587 66 6 0 6.012995 2.082425 -0.650952 67 1 0 6.953654 2.510478 -0.989455 68 6 0 6.008730 0.934610 0.141333 69 1 0 6.955250 0.483855 0.423400 70 6 0 4.811215 0.357451 0.580811 71 6 0 2.317329 2.922275 -0.944925 72 1 0 1.462208 2.503110 -0.402751 73 6 0 2.380479 4.407110 -0.541100 74 1 0 2.596230 4.516925 0.528987 75 1 0 1.413983 4.884397 -0.749854 76 1 0 3.154428 4.949018 -1.101813 77 6 0 2.033132 2.799756 -2.453759 78 1 0 2.823107 3.298928 -3.033575 79 1 0 1.070840 3.270779 -2.701113 80 1 0 1.998069 1.751160 -2.777231 81 6 0 4.870225 -0.831505 1.541032 82 1 0 4.026541 -1.498392 1.317734 83 6 0 6.138622 -1.693557 1.441317 84 1 0 6.339697 -2.023102 0.413739 85 1 0 6.017716 -2.585509 2.070718 86 1 0 7.026417 -1.157691 1.806795 87 6 0 4.715542 -0.327433 2.993371 88 1 0 5.567718 0.317240 3.253459 89 1 0 4.697490 -1.172726 3.696742 90 1 0 3.793317 0.251451 3.124628 91 6 0 1.841053 -1.774784 0.147227 92 6 0 2.354222 -2.184283 -1.125526 93 6 0 2.214043 -3.525347 -1.521635 94 1 0 2.614145 -3.827660 -2.485516 95 6 0 1.587685 -4.461861 -0.710083 96 1 0 1.495059 -5.495977 -1.033600 97 6 0 1.064679 -4.060903 0.519572 98 1 0 0.570793 -4.792976 1.150271 99 6 0 1.156888 -2.735026 0.956540 100 6 0 3.080657 -1.255325 -2.092048 101 1 0 3.000185 -0.231634 -1.718587 102 6 0 4.577849 -1.611747 -2.152235 103 1 0 5.025183 -1.611120 -1.155705 104 1 0 5.120028 -0.883848 -2.770789 105 1 0 4.712220 -2.611573 -2.590840 106 6 0 2.485245 -1.268457 -3.512703 107 1 0 2.633254 -2.237393 -4.009471 108 1 0 2.984464 -0.504957 -4.125801 109 1 0 1.408716 -1.050327 -3.500470 110 6 0 0.593421 -2.391902 2.335810 111 1 0 0.357559 -1.323016 2.354480 112 6 0 -0.711156 -3.122426 2.685627 113 1 0 -1.458052 -3.010879 1.890834 114 1 0 -1.129461 -2.697566 3.608045 115 1 0 -0.553547 -4.195698 2.862187 116 6 0 1.673910 -2.634450 3.407570 117 1 0 1.971096 -3.693193 3.422499 118 1 0 1.295352 -2.367266 4.404861 119 1 0 2.563616 -2.027135 3.201449 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0759727 0.0451102 0.0391070 Leave Link 202 at Wed Mar 8 19:31:37 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9628.0785453750 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= -0.3530272700 Hartrees. Nuclear repulsion after empirical dispersion term = 9627.7255181051 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 19:31:37 2017, MaxMem= 2147483648 cpu: 1.1 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135886 LenP2D= 282559. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.95D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.07D-06 EigRej= 9.90D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.6753447830 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= 1513 1523 1533 1542 1542 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 19:41:16 2017, MaxMem= 2147483648 cpu: 3178.5 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 19:41:17 2017, MaxMem= 2147483648 cpu: 4.3 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.001151 0.000350 0.003571 Ang= -0.43 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.78993051312 Leave Link 401 at Wed Mar 8 19:42:01 2017, MaxMem= 2147483648 cpu: 246.1 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.64390299120 DIIS: error= 1.52D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64390299120 IErMin= 1 ErrMin= 1.52D-03 ErrMax= 1.52D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.50D-03 BMatP= 9.50D-03 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.52D-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=1.11D-04 MaxDP=8.88D-03 OVMax= 1.87D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.11D-04 CP: 9.99D-01 E= -6346.65947538736 Delta-E= -0.015572396162 Rises=F Damp=F DIIS: error= 9.49D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.65947538736 IErMin= 2 ErrMin= 9.49D-05 ErrMax= 9.49D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.22D-05 BMatP= 9.50D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.409D-02 0.996D+00 Coeff: 0.409D-02 0.996D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.10D-05 MaxDP=3.19D-03 DE=-1.56D-02 OVMax= 6.41D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 2.08D-05 CP: 9.99D-01 9.74D-01 E= -6346.65923059292 Delta-E= 0.000244794444 Rises=F Damp=F DIIS: error= 2.37D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.65947538736 IErMin= 2 ErrMin= 9.49D-05 ErrMax= 2.37D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.73D-04 BMatP= 6.22D-05 IDIUse=3 WtCom= 3.94D-01 WtEn= 6.06D-01 Coeff-Com: -0.212D-02 0.688D+00 0.314D+00 Coeff-En: 0.000D+00 0.774D+00 0.226D+00 Coeff: -0.833D-03 0.740D+00 0.261D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=1.58D-03 DE= 2.45D-04 OVMax= 3.95D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.01D-06 CP: 9.99D-01 9.87D-01 4.90D-01 E= -6346.65953679060 Delta-E= -0.000306197684 Rises=F Damp=F DIIS: error= 2.84D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.65953679060 IErMin= 4 ErrMin= 2.84D-05 ErrMax= 2.84D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.40D-06 BMatP= 6.22D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-02 0.369D+00 0.128D+00 0.504D+00 Coeff: -0.154D-02 0.369D+00 0.128D+00 0.504D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=3.70D-04 DE=-3.06D-04 OVMax= 8.68D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -6346.66062565967 Delta-E= -0.001088869072 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66062565967 IErMin= 1 ErrMin= 3.58D-05 ErrMax= 3.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.73D-06 MaxDP=3.70D-04 DE=-1.09D-03 OVMax= 2.04D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -6346.66061606243 Delta-E= 0.000009597241 Rises=F Damp=F DIIS: error= 6.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.66062565967 IErMin= 1 ErrMin= 3.58D-05 ErrMax= 6.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.84D-05 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.590D+00 0.410D+00 Coeff: 0.590D+00 0.410D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.17D-06 MaxDP=5.75D-04 DE= 9.60D-06 OVMax= 1.80D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 5.12D-06 CP: 1.00D+00 9.70D-01 E= -6346.66062834732 Delta-E= -0.000012284887 Rises=F Damp=F DIIS: error= 4.86D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.66062834732 IErMin= 1 ErrMin= 3.58D-05 ErrMax= 4.86D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.11D-06 BMatP= 1.09D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.577D-01 0.385D+00 0.557D+00 Coeff: 0.577D-01 0.385D+00 0.557D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.07D-06 MaxDP=5.44D-04 DE=-1.23D-05 OVMax= 8.28D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.06D-06 CP: 1.00D+00 9.82D-01 5.60D-01 E= -6346.66063661123 Delta-E= -0.000008263907 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66063661123 IErMin= 4 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.21D-06 BMatP= 8.11D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.408D-02 0.249D+00 0.409D+00 0.347D+00 Coeff: -0.408D-02 0.249D+00 0.409D+00 0.347D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=9.50D-07 MaxDP=1.86D-04 DE=-8.26D-06 OVMax= 2.62D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.56D-07 CP: 1.00D+00 9.85D-01 6.01D-01 6.44D-01 E= -6346.66063797376 Delta-E= -0.000001362536 Rises=F Damp=F DIIS: error= 3.02D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66063797376 IErMin= 5 ErrMin= 3.02D-06 ErrMax= 3.02D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.47D-08 BMatP= 1.21D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.520D-02 0.135D+00 0.226D+00 0.214D+00 0.430D+00 Coeff: -0.520D-02 0.135D+00 0.226D+00 0.214D+00 0.430D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.47D-07 MaxDP=5.69D-05 DE=-1.36D-06 OVMax= 7.35D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.49D-07 CP: 1.00D+00 9.87D-01 6.10D-01 5.85D-01 7.54D-01 E= -6346.66063800851 Delta-E= -0.000000034743 Rises=F Damp=F DIIS: error= 1.46D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.66063800851 IErMin= 6 ErrMin= 1.46D-06 ErrMax= 1.46D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.68D-09 BMatP= 3.47D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.273D-02 0.572D-01 0.969D-01 0.975D-01 0.309D+00 0.442D+00 Coeff: -0.273D-02 0.572D-01 0.969D-01 0.975D-01 0.309D+00 0.442D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=9.41D-08 MaxDP=2.39D-05 DE=-3.47D-08 OVMax= 2.79D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 7.10D-08 CP: 1.00D+00 9.88D-01 6.12D-01 5.64D-01 7.12D-01 CP: 7.94D-01 E= -6346.66063801415 Delta-E= -0.000000005648 Rises=F Damp=F DIIS: error= 5.72D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66063801415 IErMin= 7 ErrMin= 5.72D-07 ErrMax= 5.72D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-09 BMatP= 6.68D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-02 0.220D-01 0.373D-01 0.397D-01 0.165D+00 0.336D+00 Coeff-Com: 0.401D+00 Coeff: -0.131D-02 0.220D-01 0.373D-01 0.397D-01 0.165D+00 0.336D+00 Coeff: 0.401D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.95D-08 MaxDP=6.51D-06 DE=-5.65D-09 OVMax= 1.46D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 2.38D-08 CP: 1.00D+00 9.89D-01 6.10D-01 5.64D-01 7.18D-01 CP: 8.20D-01 5.97D-01 E= -6346.66063801604 Delta-E= -0.000000001883 Rises=F Damp=F DIIS: error= 1.89D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.66063801604 IErMin= 8 ErrMin= 1.89D-07 ErrMax= 1.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-10 BMatP= 1.49D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.511D-03 0.721D-02 0.122D-01 0.139D-01 0.714D-01 0.169D+00 Coeff-Com: 0.279D+00 0.448D+00 Coeff: -0.511D-03 0.721D-02 0.122D-01 0.139D-01 0.714D-01 0.169D+00 Coeff: 0.279D+00 0.448D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=2.15D-06 DE=-1.88D-09 OVMax= 4.24D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 8.55D-09 CP: 1.00D+00 9.88D-01 6.10D-01 5.68D-01 7.19D-01 CP: 7.92D-01 6.49D-01 7.40D-01 E= -6346.66063801601 Delta-E= 0.000000000029 Rises=F Damp=F DIIS: error= 7.03D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -6346.66063801604 IErMin= 9 ErrMin= 7.03D-08 ErrMax= 7.03D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-11 BMatP= 1.63D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-03 0.206D-02 0.347D-02 0.432D-02 0.271D-01 0.712D-01 Coeff-Com: 0.137D+00 0.309D+00 0.446D+00 Coeff: -0.173D-03 0.206D-02 0.347D-02 0.432D-02 0.271D-01 0.712D-01 Coeff: 0.137D+00 0.309D+00 0.446D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.13D-09 MaxDP=1.05D-06 DE= 2.91D-11 OVMax= 1.56D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 3.38D-09 CP: 1.00D+00 9.88D-01 6.10D-01 5.68D-01 7.20D-01 CP: 7.97D-01 6.32D-01 7.50D-01 6.49D-01 E= -6346.66063801594 Delta-E= 0.000000000067 Rises=F Damp=F DIIS: error= 4.22D-08 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 8 EnMin= -6346.66063801604 IErMin=10 ErrMin= 4.22D-08 ErrMax= 4.22D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.78D-12 BMatP= 2.42D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.545D-04 0.412D-03 0.713D-03 0.110D-02 0.960D-02 0.283D-01 Coeff-Com: 0.604D-01 0.163D+00 0.339D+00 0.398D+00 Coeff: -0.545D-04 0.412D-03 0.713D-03 0.110D-02 0.960D-02 0.283D-01 Coeff: 0.604D-01 0.163D+00 0.339D+00 0.398D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.89D-09 MaxDP=2.41D-07 DE= 6.73D-11 OVMax= 6.90D-07 SCF Done: E(RB97D) = -6346.66063802 A.U. after 14 cycles NFock= 14 Conv=0.19D-08 -V/T= 2.0026 KE= 6.329904726299D+03 PE=-3.429801335899D+04 EE= 1.199372247657D+04 Leave Link 502 at Wed Mar 8 19:53:43 2017, MaxMem= 2147483648 cpu: 3927.0 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135886 LenP2D= 282559. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 19:53:53 2017, MaxMem= 2147483648 cpu: 53.3 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 19:53:53 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 19:55:33 2017, MaxMem= 2147483648 cpu: 563.8 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 2.52475861D-02-3.76396010D-02-5.22924460D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000326973 0.002108642 0.003758423 2 33 -0.000042853 0.000209301 -0.001131642 3 33 -0.000687766 -0.000286894 -0.000090301 4 6 0.000314245 0.000202456 0.000209610 5 6 -0.000180583 0.000072303 -0.000222301 6 6 -0.000462641 0.000829836 0.000478104 7 1 0.000129975 -0.000692713 -0.000307119 8 6 0.000449587 0.001020589 0.000564326 9 1 -0.000509017 -0.000842710 -0.000194519 10 6 0.000863722 -0.000707963 -0.000880311 11 1 -0.000794328 -0.000205238 0.000019654 12 6 0.000087556 -0.000067042 0.000063171 13 6 0.000169435 0.001130493 0.000673445 14 1 -0.000374965 -0.000053672 -0.000611537 15 6 0.001028255 -0.001113264 0.000860084 16 1 -0.000219404 0.000185947 -0.000092253 17 1 -0.000406912 0.000175024 -0.000132865 18 1 0.000076622 0.000512933 -0.000241707 19 6 0.000217092 -0.000027726 -0.001890508 20 1 0.000048889 0.000079782 0.000482432 21 1 -0.000382731 0.000146474 0.000321581 22 1 -0.000145026 -0.000277718 0.000217070 23 6 0.000287837 0.001212556 -0.000572679 24 1 -0.000020788 -0.000320881 0.000234714 25 6 -0.002316654 0.000588968 0.000426955 26 1 0.000289373 -0.000229946 0.000188646 27 1 0.000325001 -0.000184124 -0.000222381 28 1 0.000633707 -0.000014790 -0.000193249 29 6 0.000336088 -0.000044097 0.001603380 30 1 0.000063811 0.000156079 -0.000419431 31 1 0.000167146 -0.000188244 -0.000411083 32 1 -0.000331071 0.000100488 -0.000253853 33 6 0.000430146 0.000079209 0.000524295 34 6 0.000865570 -0.000350957 -0.000160559 35 6 0.000275940 0.000330635 0.000786535 36 1 -0.000476845 -0.000327364 -0.000895663 37 6 0.000732848 -0.000606383 0.000431399 38 1 -0.000541761 0.000591534 -0.000496276 39 6 -0.000127207 -0.001098605 -0.000718917 40 1 0.000014931 0.000911841 0.000065752 41 6 -0.000609771 -0.000044323 0.000479672 42 6 -0.000059480 0.000352090 -0.000212837 43 1 -0.000428202 0.000101132 -0.000346276 44 6 -0.001379755 -0.000943350 -0.000397986 45 1 0.000227291 0.000201694 0.000254041 46 1 0.000245408 0.000338404 0.000084803 47 1 0.000358798 0.000002725 0.000387272 48 6 0.000265070 -0.000651472 -0.001931227 49 1 -0.000198672 0.000193736 0.000437516 50 1 0.000023135 0.000259127 0.000398068 51 1 -0.000765541 -0.000258804 -0.000136613 52 6 0.001517436 -0.001508803 0.000146238 53 1 -0.000085629 -0.000065932 -0.000371576 54 6 0.000796587 0.002259709 0.000330349 55 1 -0.000147097 -0.000297141 -0.000471191 56 1 -0.000154098 -0.000169877 -0.000224668 57 1 -0.000143983 -0.000630297 -0.000022945 58 6 -0.001316057 0.000113614 0.000960420 59 1 0.000428200 -0.000093181 -0.000111533 60 1 0.000149449 -0.000170598 -0.000422699 61 1 0.000261014 -0.000039762 -0.000176706 62 6 -0.000706467 0.000278371 -0.000043144 63 6 -0.000222555 -0.000387128 0.000026037 64 6 0.000486240 -0.000551749 0.000863488 65 1 -0.000390325 0.000622916 -0.000654419 66 6 -0.000527185 -0.000592414 0.000877492 67 1 0.000611501 0.000517782 -0.000681839 68 6 -0.000897190 0.000323578 -0.000555533 69 1 0.000912400 0.000249953 0.000202921 70 6 0.000148899 -0.000346612 0.000213383 71 6 -0.000377114 -0.000710548 0.001051322 72 1 0.000822803 -0.000462890 -0.000306751 73 6 -0.000926137 0.001655967 0.000055691 74 1 0.000090822 -0.000186568 0.000136474 75 1 0.000278147 -0.000137060 0.000095127 76 1 0.000308105 -0.000543281 0.000181810 77 6 0.000019594 -0.001498474 -0.001454172 78 1 -0.000137225 0.000090908 0.000537761 79 1 0.000282970 0.000099861 0.000307064 80 1 -0.000236092 -0.000091025 0.000855382 81 6 -0.000333571 -0.002145582 0.000339430 82 1 0.000041611 0.001414417 0.000098162 83 6 0.002625896 0.000222774 0.000457785 84 1 -0.000259811 0.000221269 0.000392322 85 1 -0.000253661 -0.000069290 -0.000315370 86 1 -0.000579678 -0.000229721 -0.000251025 87 6 -0.000092048 0.001375322 0.000922550 88 1 -0.000154364 -0.000349399 -0.000174343 89 1 -0.000033792 -0.000080826 -0.000559477 90 1 0.000193271 -0.000350788 -0.000525690 91 6 -0.001219126 0.000606324 -0.001020095 92 6 -0.001200413 -0.000222108 0.000256656 93 6 0.000294197 0.000140545 0.001155822 94 1 0.000581256 -0.000447559 -0.000898164 95 6 -0.000433125 0.001198729 -0.000455843 96 1 0.000535680 -0.000814418 0.000063432 97 6 -0.000625832 0.000906166 -0.001027748 98 1 -0.000310143 -0.000817815 0.000755550 99 6 0.000638439 -0.000494710 0.001523884 100 6 -0.000072639 0.001061944 -0.000501239 101 1 0.000805770 -0.000568076 0.000038648 102 6 0.001462740 0.000073986 -0.000713283 103 1 -0.000612216 0.000202085 0.000081731 104 1 -0.000294436 -0.000314266 0.000106722 105 1 -0.000346606 0.000387072 0.000050648 106 6 0.000454737 -0.001123744 -0.002114197 107 1 -0.000023842 0.000018539 0.000751933 108 1 -0.000078947 -0.000003027 0.000372771 109 1 0.000959309 0.000094429 -0.000473936 110 6 -0.000052244 0.001220062 -0.000644383 111 1 0.000157341 -0.000233611 -0.000323374 112 6 -0.000825899 -0.001436895 0.001383114 113 1 0.000112719 0.000075135 -0.000093648 114 1 0.000246005 0.000152268 -0.000437209 115 1 0.000202607 0.000181786 -0.000472682 116 6 0.001211717 0.000616945 0.000506205 117 1 -0.000358836 -0.000065062 -0.000166102 118 1 -0.000099118 -0.000152979 -0.000447246 119 1 -0.000248491 -0.000534960 0.000227051 ------------------------------------------------------------------- Cartesian Forces: Max 0.003758423 RMS 0.000674220 Leave Link 716 at Wed Mar 8 19:55:33 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.007224965 RMS 0.000891580 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 = .89158D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 12 14 16 17 18 21 20 22 23 DE= 1.75D-04 DEPred=-8.00D-04 R=-2.19D-01 Trust test=-2.19D-01 RLast= 2.82D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 1 0 -1 0 -1 0 -1 0 ITU= 0 1 0 Eigenvalues --- 0.00153 0.00278 0.00280 0.00283 0.00297 Eigenvalues --- 0.00313 0.00319 0.00325 0.00387 0.00389 Eigenvalues --- 0.00396 0.00402 0.00406 0.00407 0.00422 Eigenvalues --- 0.00441 0.00445 0.00453 0.00465 0.00494 Eigenvalues --- 0.00513 0.00544 0.00574 0.00697 0.01062 Eigenvalues --- 0.01064 0.01185 0.01216 0.01303 0.01333 Eigenvalues --- 0.01366 0.01383 0.01404 0.01423 0.01448 Eigenvalues --- 0.01549 0.01793 0.01899 0.02043 0.02055 Eigenvalues --- 0.02084 0.02137 0.02190 0.02250 0.02279 Eigenvalues --- 0.02287 0.02303 0.02312 0.02338 0.02348 Eigenvalues --- 0.02354 0.02374 0.02392 0.02396 0.02401 Eigenvalues --- 0.02412 0.02437 0.02454 0.02477 0.02565 Eigenvalues --- 0.02997 0.03613 0.03704 0.03728 0.03764 Eigenvalues --- 0.03829 0.03840 0.03943 0.04076 0.04524 Eigenvalues --- 0.04904 0.04921 0.04969 0.04992 0.04999 Eigenvalues --- 0.05017 0.05047 0.05089 0.05251 0.05264 Eigenvalues --- 0.05317 0.05340 0.05364 0.05389 0.05404 Eigenvalues --- 0.05418 0.05423 0.05429 0.05454 0.05458 Eigenvalues --- 0.05491 0.05498 0.05501 0.05523 0.05587 Eigenvalues --- 0.05595 0.05603 0.05607 0.05612 0.05612 Eigenvalues --- 0.05619 0.05626 0.05628 0.05632 0.05636 Eigenvalues --- 0.05647 0.05656 0.05666 0.05678 0.05698 Eigenvalues --- 0.05707 0.05719 0.05724 0.05727 0.05743 Eigenvalues --- 0.05751 0.05796 0.05830 0.06776 0.07331 Eigenvalues --- 0.07912 0.08828 0.09987 0.10620 0.11745 Eigenvalues --- 0.12106 0.13217 0.14112 0.14304 0.14661 Eigenvalues --- 0.14909 0.15168 0.15732 0.15940 0.15991 Eigenvalues --- 0.15993 0.15994 0.15995 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 --- 0.16002 0.16003 0.16006 0.16008 0.16014 Eigenvalues --- 0.16042 0.16048 0.16090 0.16114 0.16234 Eigenvalues --- 0.16328 0.16486 0.16649 0.16745 0.16794 Eigenvalues --- 0.17022 0.17216 0.17829 0.18098 0.18343 Eigenvalues --- 0.18413 0.18525 0.18562 0.18610 0.18948 Eigenvalues --- 0.19246 0.19688 0.22015 0.22028 0.22097 Eigenvalues --- 0.22185 0.23251 0.23400 0.23459 0.23486 Eigenvalues --- 0.23608 0.23841 0.24629 0.24785 0.24825 Eigenvalues --- 0.24844 0.24882 0.24904 0.24916 0.24957 Eigenvalues --- 0.25065 0.27278 0.28497 0.28748 0.28785 Eigenvalues --- 0.28847 0.28909 0.29028 0.29062 0.29155 Eigenvalues --- 0.29507 0.29526 0.29606 0.29619 0.29682 Eigenvalues --- 0.29710 0.29727 0.29767 0.29910 0.29981 Eigenvalues --- 0.30310 0.30396 0.30600 0.30631 0.30664 Eigenvalues --- 0.31968 0.33389 0.35508 0.38277 0.38687 Eigenvalues --- 0.39539 0.39991 0.40614 0.40909 0.41723 Eigenvalues --- 0.42771 0.43795 0.43951 0.44257 0.44652 Eigenvalues --- 0.44988 0.46314 0.46682 0.46977 0.47251 Eigenvalues --- 0.47349 0.47513 0.47581 0.47677 0.47696 Eigenvalues --- 0.47749 0.47803 0.47907 0.48209 0.48280 Eigenvalues --- 0.48514 0.48694 0.49609 0.49929 0.50023 Eigenvalues --- 0.50391 0.50535 0.50717 0.50765 0.51093 Eigenvalues --- 0.51110 0.51129 0.51181 0.51212 0.51225 Eigenvalues --- 0.51248 0.51263 0.51282 0.51284 0.51290 Eigenvalues --- 0.51292 0.51296 0.51317 0.51320 0.51331 Eigenvalues --- 0.51333 0.51335 0.51336 0.51354 0.51361 Eigenvalues --- 0.51371 0.51375 0.51384 0.51389 0.51404 Eigenvalues --- 0.51409 0.51418 0.51420 0.51428 0.51430 Eigenvalues --- 0.51439 0.51451 0.51466 0.51469 0.51477 Eigenvalues --- 0.51483 0.51501 0.51510 0.51521 0.51542 Eigenvalues --- 0.51567 0.51587 0.52082 0.52672 0.53398 Eigenvalues --- 0.56892 0.57488 0.57545 0.57583 0.57606 Eigenvalues --- 0.57630 0.57647 0.57727 0.57791 0.57795 Eigenvalues --- 0.57848 0.57890 0.63200 0.73129 0.81682 Eigenvalues --- 1.36402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 RFO step: Lambda=-8.10397297D-04. NNeg= 0 NP= 2 Switch= 2.50D-03 Rises=F DC= -1.75D-04 SmlDif= 1.00D-05 RMS Error= 0.1686813823D-02 NUsed= 2 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.40677 0.59323 Iteration 1 RMS(Cart)= 0.08257038 RMS(Int)= 0.00094726 Iteration 2 RMS(Cart)= 0.00196746 RMS(Int)= 0.00002774 Iteration 3 RMS(Cart)= 0.00000109 RMS(Int)= 0.00002773 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002773 ITry= 1 IFail=0 DXMaxC= 3.99D-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 5.15868 -0.00229 -0.00540 0.00445 -0.00095 5.15772 R2 5.15494 -0.00121 -0.00413 0.00742 0.00329 5.15824 R3 3.79938 -0.00089 -0.00505 0.00969 0.00464 3.80402 R4 3.87161 0.00008 -0.00158 0.00449 0.00291 3.87451 R5 3.80207 -0.00189 -0.00301 0.00268 -0.00033 3.80174 R6 3.87318 0.00074 0.00006 0.00185 0.00191 3.87509 R7 2.68025 -0.00102 -0.00195 0.00465 0.00271 2.68296 R8 2.68973 0.00043 -0.00155 0.00202 0.00047 2.69020 R9 2.65402 -0.00007 0.00011 0.00045 0.00056 2.65458 R10 2.88820 0.00012 -0.00041 0.00058 0.00017 2.88837 R11 2.05446 0.00073 0.00032 0.00036 0.00068 2.05514 R12 2.62809 -0.00003 0.00063 -0.00014 0.00049 2.62859 R13 2.05519 0.00099 0.00030 0.00046 0.00076 2.05595 R14 2.63507 -0.00018 0.00034 0.00006 0.00039 2.63546 R15 2.05228 0.00078 0.00039 0.00042 0.00081 2.05308 R16 2.64616 0.00079 -0.00068 0.00220 0.00152 2.64768 R17 2.88942 0.00120 -0.00117 0.00299 0.00182 2.89123 R18 2.07060 -0.00037 -0.00019 -0.00075 -0.00095 2.06965 R19 2.91046 0.00061 -0.00002 0.00083 0.00081 2.91127 R20 2.90929 0.00082 0.00036 -0.00006 0.00030 2.90959 R21 2.07375 -0.00003 -0.00011 -0.00004 -0.00016 2.07359 R22 2.07461 -0.00036 -0.00043 0.00060 0.00016 2.07477 R23 2.07578 -0.00044 -0.00025 0.00012 -0.00013 2.07564 R24 2.07780 -0.00024 -0.00038 0.00048 0.00010 2.07790 R25 2.07813 -0.00043 -0.00035 0.00032 -0.00003 2.07810 R26 2.07516 -0.00026 0.00001 -0.00039 -0.00038 2.07478 R27 2.07065 -0.00038 -0.00027 0.00052 0.00025 2.07090 R28 2.90515 0.00101 -0.00011 0.00094 0.00082 2.90597 R29 2.91686 0.00055 0.00001 0.00020 0.00020 2.91707 R30 2.07355 -0.00021 -0.00007 -0.00011 -0.00018 2.07337 R31 2.07621 -0.00036 -0.00041 0.00056 0.00015 2.07636 R32 2.07706 -0.00039 -0.00042 0.00068 0.00025 2.07732 R33 2.07793 -0.00035 -0.00032 0.00026 -0.00007 2.07786 R34 2.07841 -0.00038 -0.00013 -0.00021 -0.00034 2.07806 R35 2.07349 -0.00036 0.00002 -0.00059 -0.00057 2.07293 R36 2.70310 0.00245 0.00082 0.00058 0.00139 2.70450 R37 2.70421 -0.00073 -0.00122 0.00135 0.00013 2.70434 R38 2.65631 0.00013 0.00005 0.00063 0.00068 2.65699 R39 2.88792 0.00091 0.00008 -0.00055 -0.00047 2.88745 R40 2.05369 0.00107 0.00035 0.00057 0.00092 2.05461 R41 2.62378 -0.00032 0.00018 0.00038 0.00056 2.62434 R42 2.05527 0.00093 0.00026 0.00056 0.00082 2.05609 R43 2.63655 -0.00033 0.00012 0.00041 0.00054 2.63709 R44 2.05174 0.00089 0.00041 0.00040 0.00082 2.05255 R45 2.64250 0.00025 -0.00088 0.00253 0.00165 2.64415 R46 2.88708 -0.00007 -0.00161 0.00222 0.00061 2.88769 R47 2.06491 -0.00051 0.00007 -0.00152 -0.00145 2.06346 R48 2.90905 0.00067 0.00016 0.00016 0.00032 2.90937 R49 2.91447 0.00091 -0.00008 0.00044 0.00036 2.91483 R50 2.06416 0.00014 -0.00017 0.00043 0.00026 2.06442 R51 2.07624 -0.00033 -0.00034 0.00033 -0.00001 2.07623 R52 2.07834 -0.00046 -0.00020 -0.00015 -0.00034 2.07799 R53 2.07563 -0.00008 -0.00025 0.00044 0.00019 2.07582 R54 2.07727 -0.00036 -0.00039 0.00048 0.00009 2.07736 R55 2.07548 -0.00080 -0.00028 -0.00016 -0.00044 2.07505 R56 2.06934 -0.00014 -0.00021 -0.00003 -0.00024 2.06910 R57 2.90172 0.00120 -0.00025 0.00167 0.00142 2.90315 R58 2.91116 0.00053 0.00079 -0.00141 -0.00062 2.91054 R59 2.07097 0.00022 -0.00006 0.00036 0.00030 2.07127 R60 2.07576 -0.00030 -0.00040 0.00057 0.00017 2.07593 R61 2.07706 -0.00037 -0.00041 0.00066 0.00025 2.07731 R62 2.07834 -0.00034 -0.00036 0.00034 -0.00002 2.07832 R63 2.07810 -0.00038 -0.00024 0.00001 -0.00023 2.07787 R64 2.07201 -0.00008 0.00023 -0.00050 -0.00027 2.07174 R65 2.68100 -0.00289 -0.00171 0.00275 0.00104 2.68203 R66 2.69004 0.00115 -0.00077 0.00147 0.00070 2.69073 R67 2.65410 -0.00031 0.00021 -0.00009 0.00012 2.65422 R68 2.88812 -0.00026 0.00007 -0.00113 -0.00106 2.88706 R69 2.05417 0.00097 0.00038 0.00039 0.00077 2.05494 R70 2.62719 0.00028 0.00039 0.00051 0.00091 2.62810 R71 2.05507 0.00103 0.00032 0.00045 0.00077 2.05585 R72 2.63562 0.00038 0.00044 0.00011 0.00055 2.63617 R73 2.05159 0.00096 0.00050 0.00032 0.00082 2.05241 R74 2.64582 0.00079 -0.00110 0.00326 0.00216 2.64798 R75 2.89018 0.00076 -0.00220 0.00475 0.00254 2.89273 R76 2.07085 -0.00035 -0.00019 -0.00065 -0.00084 2.07001 R77 2.91030 0.00079 -0.00005 0.00075 0.00070 2.91100 R78 2.91064 0.00046 0.00029 -0.00005 0.00024 2.91089 R79 2.07328 0.00003 -0.00021 0.00040 0.00019 2.07346 R80 2.07482 -0.00025 -0.00025 0.00018 -0.00006 2.07476 R81 2.07617 -0.00035 -0.00032 0.00037 0.00006 2.07623 R82 2.07820 -0.00040 -0.00045 0.00061 0.00016 2.07835 R83 2.07788 -0.00036 -0.00028 0.00011 -0.00017 2.07771 R84 2.07476 -0.00003 -0.00017 0.00005 -0.00013 2.07463 R85 2.07561 -0.00135 -0.00063 0.00004 -0.00059 2.07501 R86 2.90423 0.00151 -0.00030 0.00234 0.00204 2.90627 R87 2.91980 0.00008 0.00043 -0.00160 -0.00117 2.91863 R88 2.07435 -0.00052 -0.00014 -0.00015 -0.00029 2.07406 R89 2.07555 -0.00030 -0.00040 0.00054 0.00014 2.07570 R90 2.07776 -0.00045 -0.00043 0.00061 0.00018 2.07794 R91 2.07823 -0.00037 -0.00041 0.00048 0.00006 2.07829 R92 2.07834 -0.00045 -0.00016 -0.00020 -0.00036 2.07798 R93 2.07253 -0.00023 0.00004 -0.00049 -0.00045 2.07209 R94 2.70629 0.00328 0.00169 -0.00041 0.00130 2.70759 R95 2.70246 0.00111 -0.00072 0.00114 0.00045 2.70291 R96 2.65573 0.00051 -0.00022 0.00148 0.00125 2.65698 R97 2.88134 0.00221 -0.00093 0.00347 0.00253 2.88387 R98 2.05324 0.00116 0.00018 0.00118 0.00136 2.05460 R99 2.62393 -0.00073 -0.00021 0.00126 0.00102 2.62495 R100 2.05506 0.00097 0.00028 0.00053 0.00080 2.05587 R101 2.63639 -0.00034 -0.00028 0.00143 0.00113 2.63752 R102 2.05071 0.00110 0.00050 0.00029 0.00079 2.05150 R103 2.64386 -0.00070 -0.00081 0.00174 0.00094 2.64479 R104 2.88925 -0.00061 -0.00136 0.00172 0.00036 2.88961 R105 2.06482 -0.00093 -0.00040 -0.00094 -0.00134 2.06348 R106 2.91057 0.00036 0.00049 -0.00101 -0.00051 2.91006 R107 2.91101 0.00135 -0.00072 0.00236 0.00165 2.91265 R108 2.06420 -0.00001 -0.00039 0.00079 0.00039 2.06459 R109 2.07561 -0.00029 -0.00028 0.00021 -0.00007 2.07554 R110 2.07877 -0.00053 -0.00032 0.00019 -0.00013 2.07864 R111 2.07657 -0.00016 -0.00030 0.00058 0.00028 2.07685 R112 2.07702 -0.00030 -0.00044 0.00062 0.00018 2.07720 R113 2.07582 -0.00097 -0.00019 -0.00050 -0.00069 2.07512 R114 2.06879 -0.00018 0.00004 -0.00088 -0.00084 2.06795 R115 2.90180 0.00106 0.00083 -0.00221 -0.00138 2.90042 R116 2.91224 0.00034 0.00087 -0.00219 -0.00133 2.91091 R117 2.07181 -0.00005 -0.00013 0.00011 -0.00002 2.07179 R118 2.07555 -0.00040 -0.00028 0.00017 -0.00011 2.07545 R119 2.07692 -0.00019 -0.00028 0.00039 0.00010 2.07702 R120 2.07825 -0.00028 -0.00041 0.00052 0.00011 2.07836 R121 2.07808 -0.00037 -0.00026 0.00008 -0.00018 2.07790 R122 2.07259 -0.00063 0.00040 -0.00147 -0.00107 2.07152 A1 1.50005 -0.00325 -0.00788 0.01747 0.00960 1.50965 A2 1.93321 0.00260 0.00307 0.00693 0.00998 1.94319 A3 1.26162 0.00176 0.00323 -0.00765 -0.00443 1.25718 A4 1.82246 -0.00122 -0.00428 0.00709 0.00283 1.82529 A5 1.92348 -0.00155 -0.00268 0.01084 0.00815 1.93163 A6 1.24038 0.00354 0.00074 0.00251 0.00321 1.24359 A7 1.83462 -0.00196 0.00157 0.00485 0.00640 1.84102 A8 2.12052 -0.00208 0.00105 0.00306 0.00411 2.12462 A9 2.06801 0.00143 -0.00249 -0.00036 -0.00285 2.06516 A10 2.08736 0.00063 0.00160 -0.00269 -0.00108 2.08629 A11 2.07723 0.00013 -0.00069 0.00124 0.00053 2.07776 A12 2.16230 -0.00189 -0.00160 0.00424 0.00259 2.16489 A13 2.04362 0.00176 0.00231 -0.00567 -0.00340 2.04022 A14 2.07796 0.00031 -0.00021 0.00096 0.00074 2.07870 A15 2.11844 -0.00018 -0.00030 0.00046 0.00017 2.11861 A16 2.08672 -0.00012 0.00050 -0.00135 -0.00086 2.08585 A17 2.10068 -0.00011 0.00000 -0.00031 -0.00031 2.10037 A18 2.08343 0.00016 0.00027 -0.00016 0.00011 2.08354 A19 2.09872 -0.00005 -0.00020 0.00041 0.00021 2.09893 A20 2.08074 -0.00028 0.00113 -0.00165 -0.00052 2.08023 A21 2.11743 0.00014 -0.00075 0.00070 -0.00006 2.11737 A22 2.08501 0.00014 -0.00040 0.00097 0.00058 2.08559 A23 2.07851 -0.00085 0.00011 0.00061 0.00072 2.07923 A24 2.13230 0.00023 -0.00116 -0.00041 -0.00157 2.13072 A25 2.06965 0.00060 0.00133 -0.00066 0.00067 2.07032 A26 1.89791 -0.00018 0.00039 -0.00081 -0.00042 1.89749 A27 1.96348 0.00070 -0.00237 0.00743 0.00505 1.96853 A28 1.94250 -0.00060 0.00030 -0.00241 -0.00211 1.94039 A29 1.84698 -0.00003 0.00071 -0.00092 -0.00022 1.84676 A30 1.88443 0.00014 -0.00163 0.00424 0.00261 1.88704 A31 1.92423 -0.00002 0.00259 -0.00737 -0.00478 1.91945 A32 1.93827 -0.00025 -0.00118 0.00191 0.00073 1.93900 A33 1.91161 -0.00028 0.00020 -0.00151 -0.00131 1.91030 A34 1.95191 -0.00034 -0.00095 0.00065 -0.00030 1.95161 A35 1.89059 0.00031 0.00056 -0.00003 0.00053 1.89113 A36 1.88498 0.00035 0.00026 0.00104 0.00129 1.88628 A37 1.88463 0.00024 0.00122 -0.00215 -0.00094 1.88370 A38 1.92712 -0.00055 0.00063 -0.00377 -0.00313 1.92398 A39 1.92821 -0.00025 -0.00038 0.00004 -0.00034 1.92787 A40 1.94560 0.00001 -0.00172 0.00395 0.00224 1.94783 A41 1.89340 0.00036 0.00035 0.00014 0.00048 1.89389 A42 1.87887 0.00024 0.00110 -0.00206 -0.00095 1.87792 A43 1.88897 0.00023 0.00008 0.00165 0.00174 1.89071 A44 1.89468 -0.00005 -0.00001 -0.00107 -0.00108 1.89359 A45 2.01289 0.00016 -0.00250 0.00515 0.00266 2.01554 A46 1.90200 -0.00007 0.00074 0.00002 0.00075 1.90276 A47 1.85188 0.00016 0.00085 -0.00061 0.00024 1.85212 A48 1.88324 -0.00003 -0.00178 0.00304 0.00126 1.88450 A49 1.91468 -0.00016 0.00264 -0.00647 -0.00383 1.91085 A50 1.95785 -0.00026 -0.00106 0.00096 -0.00010 1.95775 A51 1.90279 -0.00001 -0.00029 0.00080 0.00051 1.90330 A52 1.95656 -0.00063 -0.00042 -0.00208 -0.00249 1.95406 A53 1.88569 0.00023 0.00070 -0.00004 0.00066 1.88635 A54 1.88960 0.00028 -0.00017 0.00146 0.00130 1.89089 A55 1.86795 0.00045 0.00140 -0.00115 0.00025 1.86821 A56 1.91929 -0.00029 0.00034 -0.00185 -0.00150 1.91778 A57 1.93258 -0.00031 -0.00057 -0.00025 -0.00083 1.93176 A58 1.93733 -0.00014 -0.00095 0.00199 0.00104 1.93837 A59 1.88942 0.00033 0.00065 -0.00033 0.00032 1.88975 A60 1.89047 0.00027 0.00065 -0.00053 0.00012 1.89059 A61 1.89350 0.00017 -0.00006 0.00094 0.00088 1.89438 A62 2.18779 0.00262 0.00324 0.00025 0.00351 2.19131 A63 2.01941 -0.00238 -0.00332 0.00155 -0.00173 2.01768 A64 2.07500 -0.00021 0.00045 -0.00193 -0.00148 2.07352 A65 2.07870 -0.00065 -0.00103 0.00197 0.00094 2.07964 A66 2.16967 0.00317 0.00309 -0.00053 0.00258 2.17225 A67 2.03482 -0.00253 -0.00211 -0.00144 -0.00352 2.03130 A68 2.07147 -0.00022 -0.00047 0.00032 -0.00014 2.07133 A69 2.12312 0.00040 0.00031 -0.00004 0.00027 2.12339 A70 2.08858 -0.00018 0.00016 -0.00031 -0.00015 2.08843 A71 2.10090 -0.00006 0.00002 0.00010 0.00012 2.10102 A72 2.08364 0.00006 0.00026 -0.00125 -0.00099 2.08265 A73 2.09858 0.00000 -0.00026 0.00108 0.00083 2.09941 A74 2.08325 -0.00022 0.00069 -0.00079 -0.00010 2.08315 A75 2.11976 0.00017 -0.00070 0.00125 0.00055 2.12031 A76 2.08011 0.00005 0.00002 -0.00049 -0.00047 2.07964 A77 2.08497 0.00023 0.00078 -0.00016 0.00061 2.08558 A78 2.14123 -0.00112 -0.00195 0.00253 0.00059 2.14181 A79 2.05399 0.00094 0.00123 -0.00239 -0.00115 2.05284 A80 1.89594 -0.00005 0.00224 -0.00481 -0.00257 1.89337 A81 1.93756 -0.00039 -0.00103 0.00126 0.00023 1.93779 A82 1.96474 0.00088 -0.00060 0.00269 0.00210 1.96684 A83 1.87694 -0.00008 0.00019 -0.00127 -0.00108 1.87585 A84 1.87710 0.00031 0.00026 0.00128 0.00154 1.87863 A85 1.90848 -0.00069 -0.00097 0.00062 -0.00034 1.90813 A86 1.94305 -0.00046 -0.00052 -0.00091 -0.00144 1.94162 A87 1.92278 -0.00023 -0.00021 -0.00021 -0.00042 1.92237 A88 1.92626 -0.00011 -0.00039 0.00055 0.00016 1.92642 A89 1.88436 0.00034 0.00051 0.00011 0.00063 1.88499 A90 1.89617 0.00022 0.00017 0.00029 0.00045 1.89662 A91 1.88984 0.00028 0.00049 0.00020 0.00069 1.89052 A92 1.94799 -0.00072 -0.00019 -0.00274 -0.00294 1.94506 A93 1.91216 -0.00028 -0.00053 0.00094 0.00040 1.91256 A94 1.95033 0.00040 -0.00069 0.00157 0.00088 1.95120 A95 1.87658 0.00048 0.00081 -0.00006 0.00075 1.87734 A96 1.88510 0.00011 0.00024 0.00038 0.00063 1.88572 A97 1.88925 0.00003 0.00045 -0.00009 0.00036 1.88961 A98 1.89092 -0.00005 -0.00073 0.00191 0.00118 1.89210 A99 1.99533 -0.00065 -0.00259 0.00269 0.00010 1.99544 A100 1.90954 0.00022 0.00020 0.00016 0.00036 1.90990 A101 1.85084 0.00030 0.00101 -0.00018 0.00083 1.85167 A102 1.87116 -0.00012 0.00089 -0.00295 -0.00206 1.86910 A103 1.94057 0.00031 0.00139 -0.00191 -0.00052 1.94005 A104 1.94579 -0.00046 -0.00098 0.00086 -0.00012 1.94567 A105 1.90544 0.00012 -0.00048 0.00176 0.00129 1.90673 A106 1.96367 -0.00070 -0.00065 -0.00220 -0.00285 1.96082 A107 1.88347 0.00035 0.00103 -0.00053 0.00050 1.88397 A108 1.88870 0.00041 -0.00008 0.00121 0.00113 1.88982 A109 1.87377 0.00035 0.00132 -0.00114 0.00018 1.87394 A110 1.92844 -0.00026 -0.00036 0.00006 -0.00030 1.92814 A111 1.92964 -0.00029 0.00006 -0.00144 -0.00137 1.92827 A112 1.93250 -0.00031 -0.00038 -0.00043 -0.00081 1.93169 A113 1.89036 0.00030 0.00027 0.00053 0.00081 1.89116 A114 1.89039 0.00034 0.00026 0.00073 0.00098 1.89138 A115 1.89127 0.00026 0.00018 0.00062 0.00080 1.89206 A116 2.12035 -0.00722 -0.00237 0.00202 -0.00032 2.12003 A117 2.06957 0.00602 0.00253 -0.00318 -0.00063 2.06894 A118 2.08677 0.00123 0.00083 -0.00038 0.00046 2.08723 A119 2.07789 0.00066 -0.00037 0.00113 0.00075 2.07864 A120 2.16547 -0.00433 -0.00194 0.00198 0.00004 2.16551 A121 2.03975 0.00367 0.00235 -0.00319 -0.00084 2.03891 A122 2.07679 0.00044 -0.00007 0.00077 0.00070 2.07749 A123 2.11823 -0.00072 -0.00036 -0.00031 -0.00068 2.11756 A124 2.08816 0.00028 0.00042 -0.00044 -0.00002 2.08814 A125 2.10101 -0.00013 0.00009 -0.00059 -0.00050 2.10051 A126 2.08355 0.00024 0.00017 0.00032 0.00050 2.08405 A127 2.09833 -0.00011 -0.00020 0.00011 -0.00009 2.09823 A128 2.07901 -0.00017 0.00156 -0.00258 -0.00102 2.07799 A129 2.11785 0.00021 -0.00057 0.00086 0.00029 2.11815 A130 2.08631 -0.00004 -0.00099 0.00170 0.00072 2.08703 A131 2.07821 -0.00162 0.00027 -0.00125 -0.00098 2.07722 A132 2.12638 0.00199 0.00068 -0.00064 0.00003 2.12642 A133 2.07662 -0.00040 -0.00075 0.00138 0.00064 2.07726 A134 1.90205 -0.00007 0.00087 -0.00392 -0.00305 1.89901 A135 1.96437 -0.00047 -0.00245 0.00646 0.00401 1.96839 A136 1.94277 -0.00013 0.00140 -0.00277 -0.00137 1.94140 A137 1.84528 0.00028 0.00113 -0.00318 -0.00205 1.84323 A138 1.88626 -0.00076 -0.00281 0.00464 0.00183 1.88808 A139 1.91891 0.00114 0.00178 -0.00128 0.00050 1.91941 A140 1.93940 -0.00018 -0.00023 -0.00134 -0.00157 1.93783 A141 1.91046 -0.00008 0.00088 -0.00266 -0.00178 1.90868 A142 1.95047 -0.00069 -0.00196 0.00279 0.00083 1.95130 A143 1.89130 0.00017 0.00045 0.00008 0.00053 1.89183 A144 1.88586 0.00041 0.00003 0.00184 0.00187 1.88774 A145 1.88457 0.00041 0.00091 -0.00071 0.00020 1.88477 A146 1.92605 -0.00026 0.00094 -0.00309 -0.00215 1.92390 A147 1.92599 -0.00012 -0.00089 0.00139 0.00050 1.92649 A148 1.95032 -0.00095 -0.00217 0.00287 0.00070 1.95102 A149 1.89189 0.00030 0.00059 -0.00015 0.00044 1.89233 A150 1.87666 0.00075 0.00188 -0.00233 -0.00045 1.87621 A151 1.89115 0.00034 -0.00023 0.00121 0.00099 1.89214 A152 1.89097 0.00018 0.00084 -0.00156 -0.00072 1.89024 A153 2.01215 0.00051 -0.00336 0.00749 0.00413 2.01628 A154 1.90992 -0.00095 -0.00038 0.00009 -0.00030 1.90963 A155 1.85479 0.00005 0.00171 -0.00252 -0.00081 1.85398 A156 1.88839 0.00007 -0.00103 0.00047 -0.00056 1.88782 A157 1.90351 0.00016 0.00234 -0.00431 -0.00197 1.90154 A158 1.96093 -0.00001 -0.00011 -0.00125 -0.00136 1.95958 A159 1.90444 -0.00008 -0.00056 0.00111 0.00055 1.90499 A160 1.95138 -0.00058 -0.00129 0.00097 -0.00032 1.95106 A161 1.88894 0.00005 0.00051 -0.00022 0.00029 1.88923 A162 1.88554 0.00022 -0.00007 0.00124 0.00118 1.88672 A163 1.86941 0.00044 0.00167 -0.00195 -0.00028 1.86913 A164 1.91343 0.00002 0.00010 0.00002 0.00012 1.91355 A165 1.93055 -0.00029 -0.00020 -0.00084 -0.00104 1.92951 A166 1.94860 -0.00083 -0.00133 -0.00029 -0.00162 1.94698 A167 1.88811 0.00028 0.00075 -0.00028 0.00047 1.88857 A168 1.89006 0.00036 0.00078 -0.00034 0.00044 1.89050 A169 1.89161 0.00050 -0.00001 0.00175 0.00174 1.89335 A170 2.18919 0.00338 0.00245 0.01031 0.01251 2.20171 A171 2.01661 -0.00232 -0.00087 -0.01049 -0.01163 2.00498 A172 2.07417 -0.00097 -0.00135 0.00290 0.00140 2.07556 A173 2.08015 -0.00075 0.00036 -0.00263 -0.00219 2.07796 A174 2.16502 0.00442 0.00187 0.00684 0.00873 2.17375 A175 2.03783 -0.00369 -0.00265 -0.00380 -0.00643 2.03141 A176 2.07011 -0.00025 -0.00030 -0.00054 -0.00084 2.06927 A177 2.12219 0.00066 0.00016 0.00101 0.00116 2.12335 A178 2.09087 -0.00041 0.00011 -0.00041 -0.00030 2.09057 A179 2.10123 -0.00013 0.00026 -0.00072 -0.00045 2.10079 A180 2.08336 0.00025 -0.00040 0.00108 0.00065 2.08402 A181 2.09852 -0.00012 0.00015 -0.00033 -0.00017 2.09835 A182 2.08173 -0.00016 0.00073 -0.00081 -0.00011 2.08162 A183 2.12110 0.00024 0.00020 -0.00166 -0.00147 2.11962 A184 2.08035 -0.00008 -0.00097 0.00255 0.00155 2.08190 A185 2.08416 0.00059 0.00107 -0.00023 0.00089 2.08505 A186 2.13666 0.00003 0.00199 -0.00929 -0.00735 2.12931 A187 2.06025 -0.00061 -0.00293 0.00871 0.00574 2.06600 A188 1.89553 -0.00009 0.00112 -0.00065 0.00047 1.89600 A189 1.92507 0.00045 -0.00262 0.00668 0.00406 1.92913 A190 1.97714 0.00040 0.00003 -0.00004 -0.00001 1.97713 A191 1.87733 -0.00031 0.00109 -0.00482 -0.00372 1.87360 A192 1.86997 0.00091 0.00040 0.00311 0.00350 1.87347 A193 1.91528 -0.00136 0.00016 -0.00465 -0.00449 1.91079 A194 1.94153 -0.00073 -0.00040 -0.00132 -0.00172 1.93982 A195 1.92675 -0.00036 -0.00019 -0.00095 -0.00115 1.92560 A196 1.92266 0.00022 -0.00057 0.00167 0.00111 1.92377 A197 1.88729 0.00040 0.00023 0.00049 0.00072 1.88801 A198 1.89046 0.00039 0.00025 0.00111 0.00136 1.89182 A199 1.89389 0.00012 0.00074 -0.00099 -0.00026 1.89363 A200 1.95236 -0.00099 -0.00032 -0.00324 -0.00356 1.94880 A201 1.91023 -0.00019 -0.00067 0.00126 0.00059 1.91083 A202 1.94640 0.00085 -0.00083 0.00315 0.00232 1.94872 A203 1.87461 0.00058 0.00061 0.00085 0.00146 1.87607 A204 1.88823 -0.00006 0.00059 -0.00096 -0.00037 1.88786 A205 1.88957 -0.00017 0.00073 -0.00111 -0.00038 1.88918 A206 1.89010 -0.00009 0.00177 -0.00475 -0.00298 1.88712 A207 1.99528 -0.00016 -0.00520 0.01274 0.00754 2.00281 A208 1.91099 0.00001 -0.00075 0.00158 0.00082 1.91181 A209 1.85206 0.00017 0.00509 -0.01269 -0.00760 1.84446 A210 1.86801 0.00021 0.00020 -0.00051 -0.00031 1.86770 A211 1.94158 -0.00011 -0.00054 0.00214 0.00160 1.94318 A212 1.94467 -0.00008 -0.00035 -0.00121 -0.00156 1.94311 A213 1.90801 -0.00029 0.00086 -0.00311 -0.00225 1.90576 A214 1.95988 -0.00050 -0.00189 0.00264 0.00076 1.96064 A215 1.88600 0.00022 0.00082 -0.00090 -0.00009 1.88591 A216 1.88968 0.00021 -0.00041 0.00294 0.00254 1.89222 A217 1.87281 0.00049 0.00111 -0.00042 0.00069 1.87350 A218 1.92881 -0.00032 -0.00056 0.00028 -0.00028 1.92854 A219 1.92955 -0.00037 -0.00001 -0.00140 -0.00141 1.92814 A220 1.92933 0.00006 0.00065 -0.00225 -0.00160 1.92773 A221 1.89085 0.00031 0.00028 0.00039 0.00067 1.89152 A222 1.89275 0.00018 -0.00060 0.00273 0.00213 1.89488 A223 1.89142 0.00016 0.00023 0.00037 0.00060 1.89202 D1 -2.77542 -0.00084 0.00144 0.00625 0.00767 -2.76775 D2 1.77784 0.00060 0.00586 0.00280 0.00868 1.78652 D3 -2.77107 0.00167 0.01387 0.00000 0.01389 -2.75718 D4 1.77300 0.00227 0.01115 -0.00304 0.00809 1.78109 D5 0.86703 -0.00180 -0.01905 0.00981 -0.00925 0.85778 D6 -2.40461 -0.00191 -0.01749 0.00973 -0.00776 -2.41237 D7 2.19700 0.00015 -0.01645 0.00504 -0.01141 2.18559 D8 -1.07464 0.00004 -0.01489 0.00495 -0.00992 -1.08457 D9 1.27461 0.00495 0.00739 0.01854 0.02594 1.30055 D10 -1.81875 0.00420 -0.00390 0.02179 0.01789 -1.80086 D11 -0.60315 0.00158 0.00253 0.01426 0.01679 -0.58636 D12 2.58668 0.00083 -0.00876 0.01751 0.00874 2.59542 D13 0.87660 -0.00294 -0.03116 -0.01545 -0.04662 0.82997 D14 -2.38778 -0.00253 -0.02103 -0.03004 -0.05108 -2.43887 D15 2.18574 0.00001 -0.03036 -0.00928 -0.03964 2.14610 D16 -1.07864 0.00041 -0.02024 -0.02387 -0.04410 -1.12274 D17 1.25497 0.00219 0.00408 0.05624 0.06032 1.31529 D18 -1.79909 0.00099 0.00090 0.01924 0.02015 -1.77894 D19 -0.60547 0.00267 0.00725 0.04551 0.05275 -0.55272 D20 2.62366 0.00147 0.00407 0.00851 0.01258 2.63624 D21 3.10522 -0.00043 -0.00135 -0.00304 -0.00439 3.10083 D22 -0.04705 -0.00077 0.00309 -0.02512 -0.02205 -0.06910 D23 0.09509 -0.00038 -0.00264 -0.00313 -0.00577 0.08932 D24 -3.05718 -0.00071 0.00180 -0.02521 -0.02344 -3.08061 D25 -3.08710 0.00047 0.00388 -0.00510 -0.00122 -3.08832 D26 -0.02588 0.00036 0.00806 -0.01194 -0.00387 -0.02975 D27 -0.07303 0.00015 0.00539 -0.00474 0.00063 -0.07239 D28 2.98820 0.00005 0.00957 -0.01158 -0.00202 2.98618 D29 3.10663 -0.00005 -0.00038 0.00134 0.00096 3.10759 D30 -0.04722 0.00032 -0.00148 0.00786 0.00639 -0.04084 D31 -0.02501 0.00028 -0.00452 0.02187 0.01733 -0.00768 D32 3.10432 0.00065 -0.00562 0.02840 0.02276 3.12708 D33 0.23226 -0.00040 -0.01707 0.04481 0.02775 0.26001 D34 2.27230 -0.00013 -0.01734 0.04754 0.03020 2.30250 D35 -1.84140 -0.00009 -0.01549 0.04156 0.02607 -1.81532 D36 -2.91981 -0.00073 -0.01271 0.02316 0.01045 -2.90936 D37 -0.87977 -0.00047 -0.01299 0.02589 0.01291 -0.86687 D38 1.28971 -0.00043 -0.01113 0.01991 0.00878 1.29849 D39 -3.13649 -0.00027 -0.00001 -0.00223 -0.00224 -3.13873 D40 -0.02356 0.00002 0.00289 -0.00467 -0.00178 -0.02534 D41 -0.00722 0.00011 -0.00112 0.00434 0.00322 -0.00399 D42 3.10571 0.00040 0.00178 0.00191 0.00368 3.10939 D43 -3.09818 -0.00016 -0.00310 0.00211 -0.00099 -3.09917 D44 0.04666 -0.00029 -0.00001 -0.00358 -0.00359 0.04307 D45 0.01478 0.00012 -0.00020 -0.00033 -0.00054 0.01424 D46 -3.12357 -0.00001 0.00288 -0.00602 -0.00314 -3.12671 D47 0.00184 0.00018 -0.00415 0.00832 0.00416 0.00601 D48 -3.06229 0.00030 -0.00808 0.01490 0.00683 -3.05546 D49 -3.13649 0.00005 -0.00107 0.00262 0.00155 -3.13494 D50 0.08256 0.00017 -0.00499 0.00921 0.00422 0.08678 D51 0.59532 0.00017 -0.01063 0.05546 0.04484 0.64015 D52 2.66977 0.00043 -0.01116 0.05722 0.04606 2.71584 D53 -1.45158 0.00027 -0.00890 0.05242 0.04352 -1.40806 D54 -2.62625 0.00000 -0.00652 0.04871 0.04220 -2.58406 D55 -0.55180 0.00026 -0.00704 0.05047 0.04343 -0.50837 D56 1.61003 0.00010 -0.00479 0.04567 0.04089 1.65092 D57 -0.96466 -0.00009 -0.01191 0.05107 0.03915 -0.92551 D58 -3.05209 -0.00014 -0.01200 0.05088 0.03888 -3.01321 D59 1.14249 -0.00004 -0.01305 0.05417 0.04111 1.18360 D60 1.10551 0.00006 -0.01229 0.05358 0.04128 1.14679 D61 -0.98192 0.00001 -0.01238 0.05339 0.04101 -0.94091 D62 -3.07053 0.00011 -0.01344 0.05668 0.04324 -3.02729 D63 3.13899 0.00019 -0.01252 0.05436 0.04185 -3.10235 D64 1.05156 0.00014 -0.01261 0.05418 0.04157 1.09314 D65 -1.03705 0.00024 -0.01366 0.05746 0.04380 -0.99325 D66 -1.10971 -0.00042 0.01067 -0.04656 -0.03589 -1.14560 D67 3.07896 -0.00036 0.01007 -0.04433 -0.03426 3.04470 D68 0.97790 -0.00048 0.01135 -0.04907 -0.03772 0.94018 D69 3.09176 0.00007 0.01103 -0.04680 -0.03576 3.05600 D70 0.99724 0.00013 0.01044 -0.04457 -0.03413 0.96311 D71 -1.10382 0.00001 0.01172 -0.04931 -0.03759 -1.14141 D72 1.08177 0.00003 0.00973 -0.04415 -0.03442 1.04735 D73 -1.01275 0.00010 0.00913 -0.04192 -0.03279 -1.04553 D74 -3.11381 -0.00003 0.01042 -0.04666 -0.03624 3.13314 D75 -0.93870 0.00009 -0.00836 0.03640 0.02804 -0.91065 D76 -3.02653 -0.00002 -0.00837 0.03531 0.02694 -2.99959 D77 1.19170 -0.00019 -0.00966 0.03748 0.02782 1.21952 D78 1.15934 0.00023 -0.00928 0.03775 0.02846 1.18780 D79 -0.92850 0.00011 -0.00930 0.03666 0.02737 -0.90113 D80 -2.99345 -0.00005 -0.01059 0.03883 0.02825 -2.96521 D81 -3.09384 0.00020 -0.00960 0.03775 0.02816 -3.06569 D82 1.10151 0.00009 -0.00961 0.03667 0.02706 1.12857 D83 -0.96345 -0.00008 -0.01090 0.03884 0.02794 -0.93551 D84 -1.10269 -0.00005 -0.00392 0.01291 0.00900 -1.09369 D85 3.09318 -0.00008 -0.00459 0.01467 0.01008 3.10326 D86 0.98896 0.00001 -0.00349 0.01233 0.00884 0.99779 D87 3.12636 0.00007 -0.00331 0.01249 0.00918 3.13554 D88 1.03904 0.00004 -0.00398 0.01424 0.01026 1.04930 D89 -1.06518 0.00013 -0.00289 0.01190 0.00901 -1.05617 D90 1.11625 -0.00001 -0.00472 0.01494 0.01022 1.12646 D91 -0.97108 -0.00005 -0.00539 0.01669 0.01130 -0.95977 D92 -3.07530 0.00004 -0.00430 0.01435 0.01006 -3.06524 D93 3.13949 -0.00087 -0.00915 -0.00288 -0.01200 3.12749 D94 0.00010 0.00016 -0.00178 -0.00887 -0.01064 -0.01054 D95 -0.05174 -0.00014 0.00242 -0.00613 -0.00372 -0.05546 D96 3.09206 0.00088 0.00978 -0.01213 -0.00236 3.08969 D97 -3.13952 0.00079 0.01001 -0.00356 0.00647 -3.13305 D98 -0.08305 0.00145 0.01105 -0.00400 0.00706 -0.07599 D99 0.04700 0.00000 -0.00056 -0.00059 -0.00115 0.04585 D100 3.10347 0.00067 0.00048 -0.00103 -0.00056 3.10291 D101 -3.12360 0.00031 0.00029 0.00221 0.00251 -3.12109 D102 0.02327 0.00023 -0.00241 0.00853 0.00613 0.02940 D103 0.01596 -0.00062 -0.00647 0.00775 0.00127 0.01723 D104 -3.12036 -0.00071 -0.00917 0.01407 0.00488 -3.11547 D105 -0.11786 -0.00092 -0.01175 -0.01309 -0.02484 -0.14270 D106 1.94246 -0.00128 -0.01075 -0.01686 -0.02760 1.91486 D107 -2.19471 -0.00182 -0.01320 -0.01315 -0.02634 -2.22105 D108 3.02589 0.00008 -0.00456 -0.01895 -0.02352 3.00237 D109 -1.19698 -0.00028 -0.00355 -0.02272 -0.02628 -1.22326 D110 0.94904 -0.00082 -0.00600 -0.01902 -0.02502 0.92401 D111 3.13997 -0.00004 0.00320 -0.00961 -0.00642 3.13356 D112 0.01094 -0.00016 0.00049 -0.00392 -0.00344 0.00750 D113 0.00371 -0.00013 0.00046 -0.00323 -0.00277 0.00094 D114 -3.12533 -0.00025 -0.00225 0.00246 0.00021 -3.12512 D115 3.13679 -0.00014 -0.00003 0.00042 0.00039 3.13718 D116 -0.01607 -0.00002 0.00142 -0.00309 -0.00166 -0.01774 D117 0.00773 -0.00026 -0.00274 0.00610 0.00337 0.01110 D118 3.13806 -0.00013 -0.00129 0.00260 0.00131 3.13937 D119 -0.01328 0.00007 -0.00136 0.00523 0.00388 -0.00940 D120 -3.07397 -0.00046 -0.00219 0.00542 0.00323 -3.07074 D121 3.11706 0.00020 0.00010 0.00173 0.00183 3.11889 D122 0.05637 -0.00034 -0.00074 0.00192 0.00119 0.05756 D123 0.42378 -0.00004 0.00152 0.02854 0.03007 0.45385 D124 2.48320 -0.00010 0.00070 0.03129 0.03199 2.51519 D125 -1.61074 0.00001 0.00076 0.03091 0.03167 -1.57908 D126 -2.80151 0.00058 0.00252 0.02821 0.03073 -2.77078 D127 -0.74209 0.00052 0.00170 0.03095 0.03266 -0.70943 D128 1.44715 0.00063 0.00177 0.03057 0.03233 1.47948 D129 -0.99777 0.00023 -0.00150 0.00009 -0.00142 -0.99919 D130 -3.08775 0.00026 -0.00167 0.00067 -0.00100 -3.08875 D131 1.10937 0.00012 -0.00190 0.00021 -0.00169 1.10768 D132 1.07404 -0.00011 0.00075 -0.00581 -0.00506 1.06898 D133 -1.01594 -0.00008 0.00058 -0.00522 -0.00464 -1.02058 D134 -3.10201 -0.00021 0.00035 -0.00568 -0.00533 -3.10734 D135 3.10729 -0.00014 0.00065 -0.00467 -0.00402 3.10328 D136 1.01731 -0.00011 0.00048 -0.00408 -0.00360 1.01371 D137 -1.06875 -0.00025 0.00025 -0.00454 -0.00429 -1.07304 D138 -1.14381 0.00034 0.01270 -0.04095 -0.02824 -1.17206 D139 3.06292 0.00037 0.01216 -0.03977 -0.02761 3.03532 D140 0.96919 0.00026 0.01239 -0.04129 -0.02889 0.94029 D141 3.05156 -0.00034 0.01011 -0.03745 -0.02734 3.02422 D142 0.97511 -0.00031 0.00957 -0.03627 -0.02670 0.94841 D143 -1.11863 -0.00041 0.00980 -0.03779 -0.02799 -1.14661 D144 1.01841 -0.00005 0.01025 -0.03698 -0.02672 0.99169 D145 -1.05804 -0.00002 0.00971 -0.03580 -0.02608 -1.08413 D146 3.13141 -0.00013 0.00995 -0.03731 -0.02737 3.10404 D147 -0.93964 0.00032 -0.01192 0.04975 0.03783 -0.90181 D148 -3.01893 0.00010 -0.01229 0.04874 0.03645 -2.98248 D149 1.18591 0.00002 -0.01321 0.05037 0.03716 1.22307 D150 1.14249 0.00009 -0.01366 0.05358 0.03992 1.18241 D151 -0.93681 -0.00013 -0.01402 0.05257 0.03855 -0.89826 D152 -3.01514 -0.00021 -0.01494 0.05420 0.03926 -2.97589 D153 -3.11247 0.00028 -0.01130 0.04899 0.03769 -3.07478 D154 1.09143 0.00006 -0.01166 0.04798 0.03632 1.12774 D155 -0.98691 -0.00002 -0.01258 0.04961 0.03702 -0.94989 D156 -1.07716 0.00011 0.01517 -0.05277 -0.03760 -1.11476 D157 3.11352 0.00010 0.01503 -0.05255 -0.03752 3.07600 D158 1.01724 0.00016 0.01501 -0.05210 -0.03709 0.98015 D159 -3.12416 0.00012 0.01544 -0.05348 -0.03804 3.12099 D160 1.06652 0.00010 0.01530 -0.05326 -0.03796 1.02856 D161 -1.02976 0.00017 0.01528 -0.05281 -0.03753 -1.06729 D162 1.14332 -0.00033 0.01298 -0.05056 -0.03757 1.10574 D163 -0.94918 -0.00035 0.01283 -0.05033 -0.03750 -0.98668 D164 -3.04547 -0.00028 0.01281 -0.04988 -0.03707 -3.08253 D165 3.10894 0.00076 0.01186 -0.02127 -0.00940 3.09955 D166 -0.04697 0.00052 0.01518 -0.02793 -0.01273 -0.05970 D167 0.09133 0.00003 0.00154 -0.00635 -0.00482 0.08651 D168 -3.06459 -0.00021 0.00486 -0.01301 -0.00815 -3.07274 D169 -3.10564 0.00021 -0.00772 0.01466 0.00696 -3.09868 D170 -0.03220 -0.00026 -0.00409 0.00591 0.00184 -0.03036 D171 -0.08442 -0.00001 0.00201 0.00053 0.00253 -0.08189 D172 2.98903 -0.00048 0.00564 -0.00822 -0.00259 2.98644 D173 3.10732 0.00000 0.00081 -0.00076 0.00005 3.10736 D174 -0.03534 0.00007 -0.00340 0.00687 0.00347 -0.03187 D175 -0.02098 0.00028 -0.00226 0.00538 0.00313 -0.01785 D176 3.11955 0.00035 -0.00647 0.01301 0.00655 3.12610 D177 0.19306 0.00016 0.00389 0.03905 0.04295 0.23600 D178 2.23418 0.00018 0.00439 0.03646 0.04085 2.27503 D179 -1.88565 0.00122 0.00596 0.03751 0.04346 -1.84219 D180 -2.96257 -0.00010 0.00714 0.03256 0.03970 -2.92287 D181 -0.92144 -0.00008 0.00763 0.02997 0.03760 -0.88385 D182 1.24190 0.00097 0.00920 0.03102 0.04022 1.28212 D183 3.13944 -0.00013 -0.00127 0.00566 0.00440 -3.13935 D184 -0.02805 -0.00004 0.00165 -0.00132 0.00034 -0.02772 D185 -0.00322 -0.00006 -0.00550 0.01334 0.00784 0.00462 D186 3.11247 0.00003 -0.00258 0.00636 0.00378 3.11625 D187 -3.10325 0.00005 -0.00196 0.00210 0.00014 -3.10311 D188 0.03528 -0.00004 0.00207 -0.00486 -0.00279 0.03249 D189 0.01248 0.00014 0.00096 -0.00488 -0.00392 0.00856 D190 -3.13217 0.00005 0.00499 -0.01184 -0.00686 -3.13903 D191 0.02107 0.00000 -0.00390 0.00524 0.00134 0.02241 D192 -3.05434 0.00036 -0.00748 0.01381 0.00634 -3.04800 D193 -3.12359 -0.00009 0.00014 -0.00176 -0.00161 -3.12520 D194 0.08419 0.00027 -0.00344 0.00682 0.00338 0.08757 D195 0.65589 0.00003 0.01639 -0.03232 -0.01593 0.63996 D196 2.73091 0.00054 0.01703 -0.03188 -0.01485 2.71606 D197 -1.39949 0.00037 0.01737 -0.03204 -0.01467 -1.41416 D198 -2.55379 -0.00049 0.02006 -0.04116 -0.02111 -2.57490 D199 -0.47877 0.00002 0.02069 -0.04073 -0.02003 -0.49881 D200 1.67402 -0.00014 0.02103 -0.04088 -0.01985 1.65416 D201 -0.95126 0.00019 -0.00232 0.00861 0.00630 -0.94497 D202 -3.03952 0.00014 -0.00331 0.01107 0.00777 -3.03176 D203 1.15681 0.00012 -0.00379 0.01196 0.00817 1.16497 D204 1.12336 0.00002 -0.00190 0.00540 0.00351 1.12687 D205 -0.96490 -0.00003 -0.00289 0.00786 0.00498 -0.95992 D206 -3.05175 -0.00005 -0.00337 0.00875 0.00538 -3.04637 D207 -3.12777 -0.00015 -0.00371 0.00849 0.00478 -3.12299 D208 1.06716 -0.00020 -0.00469 0.01094 0.00625 1.07341 D209 -1.01970 -0.00023 -0.00517 0.01183 0.00665 -1.01305 D210 -1.15067 -0.00019 -0.00214 0.01765 0.01551 -1.13515 D211 3.04198 -0.00032 -0.00290 0.01892 0.01602 3.05801 D212 0.93653 -0.00004 -0.00057 0.01452 0.01396 0.95049 D213 3.04440 0.00046 -0.00226 0.02117 0.01892 3.06332 D214 0.95387 0.00033 -0.00302 0.02244 0.01943 0.97329 D215 -1.15159 0.00061 -0.00069 0.01805 0.01736 -1.13422 D216 1.03823 -0.00006 -0.00298 0.02306 0.02008 1.05831 D217 -1.05230 -0.00019 -0.00374 0.02433 0.02059 -1.03171 D218 3.12543 0.00009 -0.00141 0.01994 0.01852 -3.13923 D219 -0.91529 -0.00039 -0.00266 0.01038 0.00771 -0.90758 D220 -3.01025 -0.00040 -0.00285 0.01069 0.00784 -3.00241 D221 1.20828 -0.00053 -0.00377 0.01179 0.00803 1.21630 D222 1.17968 0.00018 -0.00244 0.01118 0.00874 1.18842 D223 -0.91527 0.00017 -0.00263 0.01150 0.00887 -0.90641 D224 -2.97993 0.00003 -0.00355 0.01260 0.00905 -2.97088 D225 -3.07148 0.00037 -0.00156 0.00824 0.00667 -3.06481 D226 1.11675 0.00036 -0.00175 0.00855 0.00680 1.12355 D227 -0.94791 0.00022 -0.00267 0.00966 0.00699 -0.94092 D228 -1.11736 -0.00002 -0.01002 0.04230 0.03228 -1.08509 D229 3.08513 -0.00021 -0.01088 0.04315 0.03227 3.11740 D230 0.97713 -0.00008 -0.00984 0.04170 0.03187 1.00899 D231 3.10883 0.00026 -0.01022 0.04385 0.03363 -3.14072 D232 1.02814 0.00007 -0.01108 0.04470 0.03362 1.06176 D233 -1.07986 0.00019 -0.01003 0.04325 0.03322 -1.04664 D234 1.09836 0.00008 -0.01292 0.04885 0.03593 1.13429 D235 -0.98233 -0.00011 -0.01378 0.04970 0.03592 -0.94641 D236 -3.09033 0.00001 -0.01273 0.04825 0.03552 -3.05482 D237 -3.09089 -0.00119 0.00063 -0.04110 -0.04069 -3.13158 D238 0.07182 -0.00022 0.01597 -0.06460 -0.04888 0.02294 D239 -0.03947 -0.00001 0.00394 -0.00357 0.00038 -0.03908 D240 3.12324 0.00096 0.01927 -0.02707 -0.00781 3.11543 D241 3.11641 0.00077 0.00189 0.02385 0.02545 -3.14132 D242 -0.09628 0.00086 0.00409 0.01056 0.01443 -0.08184 D243 0.05623 -0.00059 -0.00126 -0.01103 -0.01226 0.04397 D244 3.12673 -0.00049 0.00095 -0.02431 -0.02328 3.10345 D245 -3.13280 0.00029 0.00067 0.00176 0.00244 -3.13036 D246 0.00238 0.00054 -0.00277 0.01216 0.00935 0.01173 D247 -0.01080 -0.00051 -0.01345 0.02369 0.01015 -0.00065 D248 3.12438 -0.00026 -0.01688 0.03409 0.01706 3.14144 D249 -0.14817 -0.00107 -0.03073 0.01159 -0.01916 -0.16734 D250 1.90512 -0.00125 -0.03025 0.00920 -0.02106 1.88406 D251 -2.22352 -0.00240 -0.03201 0.00816 -0.02387 -2.24739 D252 3.01407 -0.00016 -0.01581 -0.01140 -0.02720 2.98687 D253 -1.21582 -0.00033 -0.01533 -0.01378 -0.02910 -1.24492 D254 0.93872 -0.00148 -0.01709 -0.01483 -0.03190 0.90681 D255 -3.13533 -0.00025 0.00018 -0.00264 -0.00244 -3.13776 D256 0.01824 -0.00041 -0.00113 -0.00581 -0.00693 0.01131 D257 -0.00022 0.00000 -0.00330 0.00788 0.00455 0.00433 D258 -3.12984 -0.00016 -0.00461 0.00471 0.00006 -3.12978 D259 3.13594 0.00010 -0.00110 0.01074 0.00963 -3.13762 D260 -0.00076 -0.00022 0.00392 -0.00954 -0.00558 -0.00634 D261 0.00631 -0.00007 -0.00242 0.00758 0.00514 0.01145 D262 -3.13040 -0.00039 0.00261 -0.01270 -0.01007 -3.14046 D263 -0.03673 0.00069 -0.00274 0.01796 0.01516 -0.02157 D264 -3.11033 0.00058 -0.00503 0.03138 0.02630 -3.08403 D265 3.10975 0.00037 0.00227 -0.00229 -0.00005 3.10970 D266 0.03615 0.00026 -0.00002 0.01113 0.01109 0.04725 D267 0.47925 -0.00007 -0.01647 0.06433 0.04783 0.52708 D268 2.53961 -0.00002 -0.01208 0.05294 0.04083 2.58044 D269 -1.55186 -0.00028 -0.01729 0.06674 0.04942 -1.50244 D270 -2.73252 0.00006 -0.01416 0.05088 0.03675 -2.69577 D271 -0.67216 0.00012 -0.00976 0.03949 0.02975 -0.64240 D272 1.51956 -0.00014 -0.01497 0.05329 0.03834 1.55790 D273 -0.94996 -0.00025 0.00356 -0.02754 -0.02398 -0.97394 D274 -3.04525 -0.00004 0.00366 -0.02667 -0.02301 -3.06826 D275 1.14660 -0.00010 0.00323 -0.02590 -0.02267 1.12394 D276 1.11453 -0.00030 0.00409 -0.02744 -0.02336 1.09118 D277 -0.98076 -0.00008 0.00419 -0.02656 -0.02238 -1.00314 D278 -3.07209 -0.00014 0.00376 -0.02579 -0.02204 -3.09413 D279 -3.14002 -0.00011 0.00525 -0.02889 -0.02363 3.11953 D280 1.04787 0.00010 0.00535 -0.02801 -0.02265 1.02521 D281 -1.04347 0.00004 0.00492 -0.02724 -0.02231 -1.06578 D282 -1.16866 0.00040 -0.00403 0.02353 0.01950 -1.14915 D283 3.03905 0.00041 -0.00415 0.02367 0.01953 3.05858 D284 0.94868 0.00022 -0.00409 0.02224 0.01815 0.96683 D285 3.02451 -0.00034 -0.00571 0.02227 0.01656 3.04107 D286 0.94903 -0.00032 -0.00583 0.02242 0.01659 0.96562 D287 -1.14134 -0.00051 -0.00577 0.02098 0.01521 -1.12613 D288 0.99125 0.00024 -0.00731 0.02869 0.02139 1.01264 D289 -1.08423 0.00025 -0.00743 0.02883 0.02141 -1.06282 D290 3.10859 0.00006 -0.00737 0.02739 0.02003 3.12862 D291 -0.89520 0.00000 -0.00607 0.01652 0.01045 -0.88475 D292 -2.97860 -0.00004 -0.00743 0.02041 0.01299 -2.96561 D293 1.22811 -0.00015 -0.00819 0.02134 0.01315 1.24125 D294 1.18670 -0.00009 -0.00349 0.00943 0.00595 1.19265 D295 -0.89670 -0.00013 -0.00484 0.01332 0.00848 -0.88821 D296 -2.97317 -0.00024 -0.00561 0.01425 0.00864 -2.96453 D297 -3.07077 0.00019 -0.00060 0.00264 0.00204 -3.06873 D298 1.12902 0.00015 -0.00195 0.00653 0.00458 1.13359 D299 -0.94746 0.00005 -0.00272 0.00745 0.00473 -0.94273 D300 -1.07463 0.00001 0.00948 -0.03081 -0.02132 -1.09595 D301 3.11525 0.00008 0.00951 -0.03058 -0.02107 3.09418 D302 1.02090 0.00007 0.00880 -0.02868 -0.01988 1.00103 D303 -3.11967 0.00000 0.00768 -0.02573 -0.01805 -3.13773 D304 1.07021 0.00006 0.00770 -0.02550 -0.01780 1.05241 D305 -1.02414 0.00005 0.00699 -0.02360 -0.01661 -1.04075 D306 1.14762 -0.00026 0.00177 -0.01140 -0.00964 1.13799 D307 -0.94568 -0.00020 0.00179 -0.01117 -0.00939 -0.95507 D308 -3.04003 -0.00020 0.00108 -0.00927 -0.00819 -3.04822 Item Value Threshold Converged? Maximum Force 0.007225 0.000450 NO RMS Force 0.000892 0.000300 NO Maximum Displacement 0.398787 0.001800 NO RMS Displacement 0.082627 0.001200 NO Predicted change in Energy=-9.379282D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 19:55:59 2017, MaxMem= 2147483648 cpu: 128.6 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.73D-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 0.013124 -0.022474 -1.123123 2 33 0 -1.856325 -0.127164 0.862712 3 33 0 1.875184 0.128739 0.867029 4 6 0 -3.577322 -0.939333 0.206417 5 6 0 -3.598567 -2.161500 -0.515787 6 6 0 -4.835280 -2.702812 -0.904157 7 1 0 -4.851290 -3.622129 -1.484954 8 6 0 -6.035205 -2.092229 -0.554562 9 1 0 -6.983553 -2.527713 -0.862220 10 6 0 -6.012758 -0.934737 0.223058 11 1 0 -6.952597 -0.482798 0.527714 12 6 0 -4.804225 -0.345284 0.616823 13 6 0 -2.345185 -2.926999 -0.939151 14 1 0 -1.488859 -2.536389 -0.379131 15 6 0 -2.419481 -4.427859 -0.599632 16 1 0 -2.661341 -4.581691 0.459566 17 1 0 -1.448412 -4.897525 -0.804258 18 1 0 -3.178848 -4.945412 -1.201253 19 6 0 -2.060463 -2.740859 -2.440793 20 1 0 -2.859966 -3.200828 -3.039372 21 1 0 -1.105229 -3.213191 -2.712336 22 1 0 -2.010434 -1.678674 -2.714102 23 6 0 -4.848870 0.856039 1.563212 24 1 0 -4.003183 1.513165 1.330964 25 6 0 -6.109510 1.730930 1.462739 26 1 0 -6.313730 2.046020 0.431807 27 1 0 -5.969411 2.633354 2.073710 28 1 0 -6.999808 1.215042 1.849547 29 6 0 -4.681347 0.359193 3.015080 30 1 0 -5.519320 -0.300099 3.283709 31 1 0 -4.670287 1.206023 3.716518 32 1 0 -3.747607 -0.204153 3.133664 33 6 0 -1.856225 1.773447 0.093673 34 6 0 -2.411007 2.160900 -1.167401 35 6 0 -2.351536 3.510794 -1.556167 36 1 0 -2.792557 3.799845 -2.506992 37 6 0 -1.737683 4.471411 -0.763074 38 1 0 -1.697118 5.509068 -1.087805 39 6 0 -1.156463 4.089319 0.446709 40 1 0 -0.672606 4.839552 1.065407 41 6 0 -1.196160 2.762677 0.889738 42 6 0 -3.083568 1.200963 -2.147645 43 1 0 -2.933732 0.180093 -1.790303 44 6 0 -4.601454 1.450400 -2.211563 45 1 0 -5.060054 1.356086 -1.224534 46 1 0 -5.077425 0.718405 -2.878469 47 1 0 -4.807828 2.457933 -2.600746 48 6 0 -2.491228 1.290263 -3.569033 49 1 0 -2.713057 2.259295 -4.036388 50 1 0 -2.933096 0.507731 -4.202149 51 1 0 -1.401436 1.155752 -3.565770 52 6 0 -0.615807 2.459210 2.270386 53 1 0 -0.370640 1.393053 2.315696 54 6 0 0.686506 3.209535 2.588417 55 1 0 1.429096 3.079604 1.792777 56 1 0 1.114804 2.813132 3.519118 57 1 0 0.523159 4.286664 2.735023 58 6 0 -1.686443 2.723580 3.345580 59 1 0 -1.959737 3.788749 3.362602 60 1 0 -1.308970 2.447001 4.340597 61 1 0 -2.590971 2.138032 3.143406 62 6 0 3.581671 0.945222 0.182512 63 6 0 3.575458 2.134732 -0.591668 64 6 0 4.799090 2.689721 -1.000916 65 1 0 4.792283 3.582968 -1.621043 66 6 0 6.011900 2.118297 -0.631195 67 1 0 6.950471 2.562683 -0.955457 68 6 0 6.015682 0.990277 0.189528 69 1 0 6.966438 0.570106 0.504334 70 6 0 4.821129 0.396738 0.618775 71 6 0 2.306406 2.857949 -1.039477 72 1 0 1.455640 2.460052 -0.475752 73 6 0 2.339171 4.366727 -0.730515 74 1 0 2.549452 4.546743 0.331223 75 1 0 1.363069 4.808573 -0.970129 76 1 0 3.102623 4.888288 -1.324015 77 6 0 2.036247 2.633727 -2.539308 78 1 0 2.833411 3.092776 -3.142137 79 1 0 1.077323 3.087767 -2.827693 80 1 0 2.004329 1.565922 -2.792384 81 6 0 4.884558 -0.762191 1.616825 82 1 0 4.049512 -1.443757 1.407355 83 6 0 6.161737 -1.617033 1.559411 84 1 0 6.379987 -1.971224 0.543771 85 1 0 6.038323 -2.493314 2.210108 86 1 0 7.039486 -1.064418 1.924504 87 6 0 4.711338 -0.214942 3.050669 88 1 0 5.536548 0.472954 3.285946 89 1 0 4.729283 -1.035909 3.782004 90 1 0 3.766217 0.329617 3.162553 91 6 0 1.850583 -1.785275 0.131537 92 6 0 2.411966 -2.219732 -1.113053 93 6 0 2.298816 -3.572857 -1.477914 94 1 0 2.736984 -3.895828 -2.419085 95 6 0 1.645332 -4.493864 -0.669089 96 1 0 1.573239 -5.536747 -0.970355 97 6 0 1.073366 -4.067935 0.530685 98 1 0 0.566414 -4.790331 1.162890 99 6 0 1.149669 -2.732454 0.942329 100 6 0 3.154457 -1.313320 -2.090830 101 1 0 3.032030 -0.277396 -1.768004 102 6 0 4.662721 -1.623692 -2.076148 103 1 0 5.072341 -1.540644 -1.066718 104 1 0 5.203277 -0.920681 -2.724140 105 1 0 4.844299 -2.645220 -2.441440 106 6 0 2.623743 -1.410380 -3.534630 107 1 0 2.806152 -2.403782 -3.967903 108 1 0 3.141677 -0.674472 -4.165847 109 1 0 1.545631 -1.207827 -3.584508 110 6 0 0.565583 -2.357546 2.304858 111 1 0 0.290672 -1.298674 2.277685 112 6 0 -0.717782 -3.109732 2.682888 113 1 0 -1.461064 -3.059585 1.878533 114 1 0 -1.154911 -2.650029 3.579441 115 1 0 -0.528975 -4.167167 2.915767 116 6 0 1.647513 -2.514545 3.390018 117 1 0 1.970099 -3.563437 3.463306 118 1 0 1.257784 -2.202472 4.369708 119 1 0 2.521060 -1.896481 3.152189 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760866 0.0446907 0.0389130 Leave Link 202 at Wed Mar 8 19:55:59 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9613.6549572149 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= -0.3521022908 Hartrees. Nuclear repulsion after empirical dispersion term = 9613.3028549240 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 19:56:00 2017, MaxMem= 2147483648 cpu: 0.8 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135678 LenP2D= 281973. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.97D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.01D-06 EigRej= 9.57D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.6910242138 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= 1468 1471 1477 1487 1497 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 20:05:21 2017, MaxMem= 2147483648 cpu: 3108.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 20:05:22 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999985 0.005359 -0.000627 -0.000726 Ang= 0.62 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.78939781078 Leave Link 401 at Wed Mar 8 20:06:08 2017, MaxMem= 2147483648 cpu: 254.2 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.63850942911 DIIS: error= 1.94D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.63850942911 IErMin= 1 ErrMin= 1.94D-03 ErrMax= 1.94D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.27D-02 BMatP= 1.27D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.94D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.447 Goal= None Shift= 0.000 GapD= 0.447 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.39D-04 MaxDP=1.67D-02 OVMax= 1.68D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.39D-04 CP: 9.99D-01 E= -6346.65979647364 Delta-E= -0.021287044528 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.65979647364 IErMin= 2 ErrMin= 1.99D-04 ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-04 BMatP= 1.27D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.99D-03 Coeff-Com: 0.878D-02 0.991D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.876D-02 0.991D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.12D-05 MaxDP=5.74D-03 DE=-2.13D-02 OVMax= 1.29D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 4.08D-05 CP: 9.99D-01 9.55D-01 E= -6346.65881636737 Delta-E= 0.000980106273 Rises=F Damp=F DIIS: error= 6.65D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.65979647364 IErMin= 2 ErrMin= 1.99D-04 ErrMax= 6.65D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.43D-04 BMatP= 1.33D-04 IDIUse=3 WtCom= 2.79D-01 WtEn= 7.21D-01 Coeff-Com: -0.223D-02 0.737D+00 0.265D+00 Coeff-En: 0.000D+00 0.819D+00 0.181D+00 Coeff: -0.623D-03 0.796D+00 0.205D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.17D-05 MaxDP=2.95D-03 DE= 9.80D-04 OVMax= 8.22D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 6.58D-06 CP: 9.99D-01 9.78D-01 5.00D-01 E= -6346.65991469162 Delta-E= -0.001098324256 Rises=F Damp=F DIIS: error= 8.64D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.65991469162 IErMin= 4 ErrMin= 8.64D-05 ErrMax= 8.64D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-05 BMatP= 1.33D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.178D-02 0.385D+00 0.366D-01 0.580D+00 Coeff: -0.178D-02 0.385D+00 0.366D-01 0.580D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=7.56D-06 MaxDP=1.30D-03 DE=-1.10D-03 OVMax= 1.64D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 2.52D-06 CP: 9.99D-01 9.87D-01 3.36D-01 6.76D-01 E= -6346.65995443622 Delta-E= -0.000039744595 Rises=F Damp=F DIIS: error= 2.58D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.65995443622 IErMin= 5 ErrMin= 2.58D-05 ErrMax= 2.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.19D-06 BMatP= 3.62D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.882D-03 0.178D+00-0.435D-02 0.390D+00 0.437D+00 Coeff: -0.882D-03 0.178D+00-0.435D-02 0.390D+00 0.437D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=2.07D-04 DE=-3.97D-05 OVMax= 5.25D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.66075524905 Delta-E= -0.000800812837 Rises=F Damp=F DIIS: error= 3.72D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66075524905 IErMin= 1 ErrMin= 3.72D-05 ErrMax= 3.72D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.34D-06 BMatP= 9.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.55D-06 MaxDP=2.07D-04 DE=-8.01D-04 OVMax= 1.42D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.37D-05 CP: 1.00D+00 E= -6346.66075849330 Delta-E= -0.000003244249 Rises=F Damp=F DIIS: error= 4.23D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66075849330 IErMin= 1 ErrMin= 3.72D-05 ErrMax= 4.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.40D-06 BMatP= 9.34D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.426D+00 0.574D+00 Coeff: 0.426D+00 0.574D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.99D-06 MaxDP=5.09D-04 DE=-3.24D-06 OVMax= 1.55D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 3.97D-06 CP: 1.00D+00 9.87D-01 E= -6346.66075229544 Delta-E= 0.000006197859 Rises=F Damp=F DIIS: error= 6.12D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66075849330 IErMin= 1 ErrMin= 3.72D-05 ErrMax= 6.12D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-05 BMatP= 6.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-01 0.571D+00 0.417D+00 Coeff: 0.127D-01 0.571D+00 0.417D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=3.80D-04 DE= 6.20D-06 OVMax= 1.00D-03 Cycle 9 Pass 1 IDiag 1: RMSU= 1.77D-06 CP: 1.00D+00 9.92D-01 5.25D-01 E= -6346.66076554975 Delta-E= -0.000013254301 Rises=F Damp=F DIIS: error= 1.20D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66076554975 IErMin= 4 ErrMin= 1.20D-05 ErrMax= 1.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-07 BMatP= 6.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-02 0.369D+00 0.285D+00 0.352D+00 Coeff: -0.544D-02 0.369D+00 0.285D+00 0.352D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=7.54D-07 MaxDP=1.61D-04 DE=-1.33D-05 OVMax= 1.93D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.56D-07 CP: 1.00D+00 9.97D-01 5.33D-01 6.68D-01 E= -6346.66076596255 Delta-E= -0.000000412801 Rises=F Damp=F DIIS: error= 5.06D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66076596255 IErMin= 5 ErrMin= 5.06D-06 ErrMax= 5.06D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-08 BMatP= 3.91D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.495D-02 0.196D+00 0.154D+00 0.255D+00 0.400D+00 Coeff: -0.495D-02 0.196D+00 0.154D+00 0.255D+00 0.400D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.23D-07 MaxDP=4.24D-05 DE=-4.13D-07 OVMax= 7.86D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 9.99D-01 5.18D-01 6.28D-01 6.98D-01 E= -6346.66076601104 Delta-E= -0.000000048491 Rises=F Damp=F DIIS: error= 1.22D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.66076601104 IErMin= 6 ErrMin= 1.22D-06 ErrMax= 1.22D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.79D-09 BMatP= 4.51D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.256D-02 0.744D-01 0.591D-01 0.113D+00 0.268D+00 0.488D+00 Coeff: -0.256D-02 0.744D-01 0.591D-01 0.113D+00 0.268D+00 0.488D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=7.55D-08 MaxDP=1.15D-05 DE=-4.85D-08 OVMax= 2.21D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.79D-08 CP: 1.00D+00 1.00D+00 5.19D-01 6.09D-01 6.89D-01 CP: 7.74D-01 E= -6346.66076601533 Delta-E= -0.000000004295 Rises=F Damp=F DIIS: error= 5.89D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66076601533 IErMin= 7 ErrMin= 5.89D-07 ErrMax= 5.89D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.12D-10 BMatP= 4.79D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.115D-02 0.276D-01 0.220D-01 0.467D-01 0.134D+00 0.344D+00 Coeff-Com: 0.428D+00 Coeff: -0.115D-02 0.276D-01 0.220D-01 0.467D-01 0.134D+00 0.344D+00 Coeff: 0.428D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.64D-08 MaxDP=2.55D-06 DE=-4.29D-09 OVMax= 1.23D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 1.89D-08 CP: 1.00D+00 1.00D+00 5.17D-01 6.11D-01 6.91D-01 CP: 7.91D-01 7.14D-01 E= -6346.66076601725 Delta-E= -0.000000001919 Rises=F Damp=F DIIS: error= 2.15D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.66076601725 IErMin= 8 ErrMin= 2.15D-07 ErrMax= 2.15D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 9.12D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.435D-03 0.867D-02 0.697D-02 0.166D-01 0.548D-01 0.171D+00 Coeff-Com: 0.296D+00 0.446D+00 Coeff: -0.435D-03 0.867D-02 0.697D-02 0.166D-01 0.548D-01 0.171D+00 Coeff: 0.296D+00 0.446D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=9.65D-09 MaxDP=1.52D-06 DE=-1.92D-09 OVMax= 3.96D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 7.32D-09 CP: 1.00D+00 1.00D+00 5.18D-01 6.13D-01 6.91D-01 CP: 7.82D-01 7.31D-01 7.49D-01 E= -6346.66076601699 Delta-E= 0.000000000262 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -6346.66076601725 IErMin= 9 ErrMin= 1.03D-07 ErrMax= 1.03D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.62D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.153D-03 0.236D-02 0.193D-02 0.544D-02 0.205D-01 0.744D-01 Coeff-Com: 0.154D+00 0.334D+00 0.408D+00 Coeff: -0.153D-03 0.236D-02 0.193D-02 0.544D-02 0.205D-01 0.744D-01 Coeff: 0.154D+00 0.334D+00 0.408D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.06D-09 MaxDP=4.74D-07 DE= 2.62D-10 OVMax= 1.41D-06 SCF Done: E(RB97D) = -6346.66076602 A.U. after 14 cycles NFock= 14 Conv=0.41D-08 -V/T= 2.0027 KE= 6.329847213731D+03 PE=-3.426911067060D+04 EE= 1.197929983593D+04 Leave Link 502 at Wed Mar 8 20:17:31 2017, MaxMem= 2147483648 cpu: 3808.1 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135678 LenP2D= 281973. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 20:17:41 2017, MaxMem= 2147483648 cpu: 54.9 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 20:17:41 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 20:19:23 2017, MaxMem= 2147483648 cpu: 570.8 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 3.14789437D-02-4.04369599D-03-4.98776463D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.001432616 -0.000530294 0.001201596 2 33 -0.000539670 -0.000361786 -0.002185557 3 33 -0.000427286 -0.000277791 -0.001090655 4 6 0.000807405 -0.000347449 -0.000448931 5 6 -0.000615303 0.000165635 -0.001055636 6 6 -0.000816961 0.000829271 0.000523238 7 1 0.000126949 -0.000411076 -0.000203765 8 6 0.000542044 0.001058861 0.000695332 9 1 -0.000432277 -0.000593336 -0.000187103 10 6 0.000984888 -0.000556335 -0.000552081 11 1 -0.000538973 -0.000027111 -0.000039822 12 6 -0.000095334 -0.000457322 0.001373055 13 6 0.000118460 0.001242205 0.001159771 14 1 -0.000339818 0.000336009 -0.000587534 15 6 0.001122860 -0.000615542 0.001022317 16 1 -0.000107036 0.000195603 0.000059126 17 1 -0.000397830 0.000126061 -0.000219965 18 1 -0.000158098 0.000417536 -0.000092152 19 6 -0.000116936 0.000407667 -0.002050237 20 1 0.000074694 0.000105386 0.000404068 21 1 -0.000321049 -0.000066316 0.000240944 22 1 0.000309074 0.000096036 0.000444332 23 6 0.000323083 0.001190447 -0.000688223 24 1 0.000398783 -0.000152660 -0.000043748 25 6 -0.001983430 0.000444798 0.000321538 26 1 0.000354864 -0.000273970 -0.000195983 27 1 0.000474372 -0.000313320 -0.000171843 28 1 0.000614862 -0.000303702 -0.000467972 29 6 0.000179394 -0.000366388 0.001701850 30 1 -0.000042121 0.000155739 -0.000407399 31 1 0.000191927 -0.000142498 -0.000342949 32 1 -0.000390766 0.000050869 0.000102308 33 6 -0.000041857 -0.000143435 0.000194800 34 6 0.000483282 -0.000183946 -0.000635071 35 6 0.000441566 0.000522160 0.000855613 36 1 -0.000326452 -0.000153299 -0.000533146 37 6 0.000881561 -0.000733756 0.000558652 38 1 -0.000536169 0.000417318 -0.000203681 39 6 -0.000190159 -0.001137542 -0.000520885 40 1 0.000096081 0.000589787 -0.000149037 41 6 -0.001013747 0.001034569 0.000346453 42 6 0.000110796 0.000328110 0.000485646 43 1 0.000030988 -0.000193340 0.000180992 44 6 -0.001396420 -0.000703299 -0.000017314 45 1 -0.000198748 0.000254611 -0.000316372 46 1 0.000189677 0.000303548 0.000129294 47 1 0.000432296 0.000142080 0.000120336 48 6 0.000591522 -0.000319699 -0.001511077 49 1 0.000063147 0.000006419 0.000375315 50 1 -0.000118195 0.000358559 0.000411696 51 1 -0.000234425 0.000067110 0.000513754 52 6 0.001437770 -0.001769580 -0.000021958 53 1 -0.000029482 -0.000133514 -0.000670197 54 6 0.001001285 0.001826934 0.000523092 55 1 0.000113781 -0.000329712 -0.000391340 56 1 -0.000377740 -0.000273732 -0.000242809 57 1 -0.000003614 -0.000623857 -0.000159565 58 6 -0.001337043 0.000009276 0.000917840 59 1 0.000337695 -0.000138169 -0.000230769 60 1 0.000008026 -0.000028773 -0.000343574 61 1 0.000307604 0.000276616 0.000071212 62 6 -0.000809615 -0.000033624 -0.001029109 63 6 0.000348502 -0.000147925 -0.000206373 64 6 0.000960312 -0.000710161 0.000737737 65 1 -0.000091466 0.000508911 -0.000315223 66 6 -0.000590924 -0.000605415 0.001124262 67 1 0.000585087 0.000202069 -0.000630211 68 6 -0.001113123 0.000262443 -0.000134181 69 1 0.000850906 0.000005156 0.000495145 70 6 0.000050962 0.000195559 0.000372808 71 6 -0.000760129 -0.000276437 0.001035310 72 1 0.000324514 -0.000248829 -0.000310983 73 6 -0.001019806 0.001272217 -0.000085872 74 1 0.000121370 -0.000090838 0.000024381 75 1 0.000387470 -0.000164765 0.000081663 76 1 0.000085850 -0.000398228 0.000331673 77 6 0.000485019 -0.000884999 -0.001619302 78 1 -0.000264977 0.000213654 0.000483548 79 1 0.000365467 0.000018498 0.000178842 80 1 -0.000261549 0.000185488 0.000508229 81 6 -0.000133408 -0.002106068 0.000194901 82 1 -0.000351584 0.000747074 -0.000299674 83 6 0.002234343 0.000557208 -0.000415065 84 1 -0.000218749 0.000084822 0.000190574 85 1 -0.000447811 -0.000013553 -0.000366416 86 1 -0.000620023 -0.000237888 -0.000459154 87 6 -0.000320980 0.001497409 0.000761810 88 1 -0.000090947 -0.000448541 -0.000058461 89 1 -0.000222220 -0.000263956 -0.000386625 90 1 -0.000193522 -0.000215126 -0.000522188 91 6 0.000779356 0.001469499 -0.001188778 92 6 -0.001458012 -0.000942458 -0.000031249 93 6 -0.000212821 0.000199083 0.001377779 94 1 0.000456998 -0.000396518 -0.000123469 95 6 -0.000565169 0.001198132 -0.000150108 96 1 0.000375787 -0.000613947 0.000069989 97 6 -0.000415292 0.000972414 -0.000939748 98 1 -0.000687367 -0.000734438 0.000643310 99 6 0.001106584 -0.000681164 0.001866745 100 6 -0.000779817 0.001808304 0.000346684 101 1 -0.000385350 0.000053674 0.000633612 102 6 0.001706904 0.000036934 0.000199505 103 1 -0.000354637 -0.000160843 -0.000295048 104 1 -0.000275605 -0.000189582 0.000146028 105 1 -0.000418982 0.000126730 -0.000103105 106 6 -0.000487370 -0.001052627 -0.001392132 107 1 -0.000439503 0.000452057 0.000352983 108 1 -0.000025800 -0.000009380 0.000542415 109 1 -0.000120870 0.000096825 0.000644008 110 6 -0.000418505 0.000864460 -0.000807426 111 1 0.000596541 0.000096908 -0.000188702 112 6 -0.000344794 -0.001581794 0.001225263 113 1 0.000032901 -0.000074506 -0.000091842 114 1 0.000267526 0.000033533 -0.000407617 115 1 0.000260785 -0.000020014 -0.000664457 116 6 0.001291756 0.000170565 0.000744514 117 1 -0.000321564 -0.000020873 -0.000224978 118 1 -0.000021429 -0.000127591 -0.000376499 119 1 0.000112366 -0.000174207 0.000554456 ------------------------------------------------------------------- Cartesian Forces: Max 0.002234343 RMS 0.000651981 Leave Link 716 at Wed Mar 8 20:19:23 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.005991344 RMS 0.000835898 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 = .83590D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 DE= -1.28D-04 DEPred=-9.38D-04 R= 1.36D-01 Trust test= 1.36D-01 RLast= 4.15D-01 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 1 0 -1 0 -1 0 -1 ITU= 0 0 1 0 Eigenvalues --- 0.00183 0.00278 0.00281 0.00286 0.00303 Eigenvalues --- 0.00315 0.00319 0.00333 0.00387 0.00389 Eigenvalues --- 0.00396 0.00403 0.00406 0.00407 0.00422 Eigenvalues --- 0.00445 0.00453 0.00460 0.00475 0.00494 Eigenvalues --- 0.00522 0.00546 0.00670 0.00675 0.01059 Eigenvalues --- 0.01118 0.01175 0.01239 0.01303 0.01330 Eigenvalues --- 0.01369 0.01375 0.01409 0.01446 0.01495 Eigenvalues --- 0.01522 0.01809 0.01911 0.01951 0.02045 Eigenvalues --- 0.02061 0.02118 0.02155 0.02269 0.02277 Eigenvalues --- 0.02287 0.02303 0.02330 0.02347 0.02354 Eigenvalues --- 0.02366 0.02375 0.02390 0.02394 0.02398 Eigenvalues --- 0.02425 0.02452 0.02456 0.02477 0.02684 Eigenvalues --- 0.03019 0.03560 0.03678 0.03714 0.03759 Eigenvalues --- 0.03812 0.03832 0.03887 0.04010 0.04352 Eigenvalues --- 0.04849 0.04927 0.04982 0.05002 0.05008 Eigenvalues --- 0.05034 0.05068 0.05097 0.05246 0.05279 Eigenvalues --- 0.05302 0.05351 0.05369 0.05389 0.05408 Eigenvalues --- 0.05414 0.05429 0.05437 0.05450 0.05465 Eigenvalues --- 0.05488 0.05503 0.05509 0.05516 0.05579 Eigenvalues --- 0.05599 0.05603 0.05609 0.05614 0.05621 Eigenvalues --- 0.05623 0.05629 0.05629 0.05630 0.05644 Eigenvalues --- 0.05648 0.05651 0.05665 0.05679 0.05690 Eigenvalues --- 0.05700 0.05721 0.05731 0.05741 0.05749 Eigenvalues --- 0.05766 0.05772 0.05840 0.06667 0.07030 Eigenvalues --- 0.07940 0.08839 0.09925 0.10560 0.11123 Eigenvalues --- 0.12313 0.13379 0.14161 0.14473 0.14629 Eigenvalues --- 0.14926 0.15118 0.15684 0.15735 0.15955 Eigenvalues --- 0.15993 0.15994 0.15994 0.15997 0.15998 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 --- 0.16002 0.16003 0.16006 0.16008 0.16015 Eigenvalues --- 0.16030 0.16053 0.16090 0.16101 0.16213 Eigenvalues --- 0.16280 0.16469 0.16548 0.16702 0.16870 Eigenvalues --- 0.17064 0.17226 0.17959 0.18090 0.18359 Eigenvalues --- 0.18392 0.18506 0.18594 0.18660 0.18944 Eigenvalues --- 0.19551 0.19635 0.22000 0.22048 0.22095 Eigenvalues --- 0.22176 0.22964 0.23402 0.23448 0.23464 Eigenvalues --- 0.23783 0.23802 0.24675 0.24770 0.24813 Eigenvalues --- 0.24843 0.24886 0.24905 0.24926 0.24943 Eigenvalues --- 0.25688 0.26789 0.28628 0.28763 0.28782 Eigenvalues --- 0.28902 0.28910 0.28987 0.29033 0.29236 Eigenvalues --- 0.29484 0.29536 0.29614 0.29630 0.29689 Eigenvalues --- 0.29723 0.29743 0.29868 0.29904 0.30110 Eigenvalues --- 0.30237 0.30396 0.30585 0.30655 0.30914 Eigenvalues --- 0.32788 0.33703 0.36441 0.38417 0.38637 Eigenvalues --- 0.39484 0.39973 0.40594 0.41236 0.41781 Eigenvalues --- 0.42973 0.43736 0.43914 0.44030 0.44781 Eigenvalues --- 0.44982 0.46499 0.46607 0.46905 0.47307 Eigenvalues --- 0.47484 0.47526 0.47612 0.47691 0.47709 Eigenvalues --- 0.47738 0.47814 0.47875 0.48200 0.48261 Eigenvalues --- 0.48564 0.48701 0.49764 0.49940 0.50098 Eigenvalues --- 0.50366 0.50429 0.50720 0.51096 0.51103 Eigenvalues --- 0.51129 0.51173 0.51194 0.51215 0.51222 Eigenvalues --- 0.51252 0.51264 0.51282 0.51284 0.51292 Eigenvalues --- 0.51292 0.51297 0.51316 0.51322 0.51331 Eigenvalues --- 0.51333 0.51335 0.51341 0.51354 0.51361 Eigenvalues --- 0.51370 0.51375 0.51384 0.51385 0.51405 Eigenvalues --- 0.51411 0.51418 0.51420 0.51427 0.51430 Eigenvalues --- 0.51443 0.51446 0.51467 0.51469 0.51478 Eigenvalues --- 0.51499 0.51505 0.51519 0.51535 0.51551 Eigenvalues --- 0.51586 0.51766 0.51827 0.52670 0.54168 Eigenvalues --- 0.57483 0.57528 0.57575 0.57604 0.57626 Eigenvalues --- 0.57643 0.57714 0.57789 0.57793 0.57804 Eigenvalues --- 0.57884 0.61101 0.64240 0.73833 0.81710 Eigenvalues --- 1.38046 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 RFO step: Lambda=-7.54624205D-04. NNeg= 0 NP= 3 Switch= 2.50D-03 Rises=F DC= -1.75D-04 SmlDif= 1.00D-05 RMS Error= 0.1740704948D-02 NUsed= 3 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.55630 0.43779 0.00591 Iteration 1 RMS(Cart)= 0.08679141 RMS(Int)= 0.00132657 Iteration 2 RMS(Cart)= 0.00288710 RMS(Int)= 0.00001806 Iteration 3 RMS(Cart)= 0.00000503 RMS(Int)= 0.00001781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001781 ITry= 1 IFail=0 DXMaxC= 5.05D-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 5.15772 -0.00211 0.00037 -0.03326 -0.03289 5.12483 R2 5.15824 -0.00073 -0.00150 -0.02441 -0.02591 5.13233 R3 3.80402 -0.00206 -0.00211 -0.00033 -0.00244 3.80158 R4 3.87451 -0.00068 -0.00130 -0.00890 -0.01021 3.86430 R5 3.80174 -0.00089 0.00012 -0.00222 -0.00210 3.79964 R6 3.87509 -0.00127 -0.00085 -0.01055 -0.01140 3.86369 R7 2.68296 -0.00301 -0.00122 0.00148 0.00026 2.68322 R8 2.69020 -0.00008 -0.00022 0.00445 0.00422 2.69442 R9 2.65458 -0.00040 -0.00025 -0.00037 -0.00062 2.65397 R10 2.88837 0.00002 -0.00008 0.00213 0.00205 2.89043 R11 2.05514 0.00046 -0.00030 0.00424 0.00394 2.05908 R12 2.62859 -0.00020 -0.00021 -0.00128 -0.00149 2.62710 R13 2.05595 0.00074 -0.00033 0.00495 0.00462 2.06057 R14 2.63546 -0.00029 -0.00017 -0.00191 -0.00208 2.63338 R15 2.05308 0.00051 -0.00035 0.00407 0.00372 2.05680 R16 2.64768 0.00023 -0.00068 0.00389 0.00321 2.65089 R17 2.89123 0.00007 -0.00082 0.00820 0.00738 2.89862 R18 2.06965 -0.00002 0.00042 -0.00321 -0.00279 2.06686 R19 2.91127 0.00052 -0.00036 0.00595 0.00560 2.91686 R20 2.90959 0.00087 -0.00013 0.00617 0.00604 2.91563 R21 2.07359 0.00009 0.00007 -0.00081 -0.00074 2.07285 R22 2.07477 -0.00034 -0.00008 -0.00147 -0.00155 2.07322 R23 2.07564 -0.00031 0.00006 -0.00193 -0.00187 2.07377 R24 2.07790 -0.00024 -0.00005 -0.00155 -0.00160 2.07630 R25 2.07810 -0.00037 0.00001 -0.00193 -0.00192 2.07618 R26 2.07478 -0.00031 0.00017 -0.00216 -0.00199 2.07278 R27 2.07090 0.00003 -0.00011 -0.00212 -0.00224 2.06867 R28 2.90597 0.00059 -0.00037 0.00777 0.00740 2.91337 R29 2.91707 0.00098 -0.00009 0.00522 0.00513 2.92220 R30 2.07337 0.00014 0.00008 -0.00078 -0.00070 2.07267 R31 2.07636 -0.00050 -0.00007 -0.00190 -0.00197 2.07439 R32 2.07732 -0.00033 -0.00012 -0.00232 -0.00244 2.07487 R33 2.07786 -0.00031 0.00003 -0.00180 -0.00177 2.07609 R34 2.07806 -0.00033 0.00015 -0.00191 -0.00176 2.07630 R35 2.07293 -0.00037 0.00025 -0.00161 -0.00136 2.07157 R36 2.70450 -0.00006 -0.00061 -0.00133 -0.00193 2.70256 R37 2.70434 -0.00079 -0.00007 0.00127 0.00122 2.70556 R38 2.65699 -0.00018 -0.00030 0.00102 0.00071 2.65770 R39 2.88745 -0.00034 0.00021 -0.00147 -0.00126 2.88619 R40 2.05461 0.00064 -0.00040 0.00470 0.00430 2.05891 R41 2.62434 -0.00035 -0.00025 -0.00085 -0.00111 2.62323 R42 2.05609 0.00065 -0.00036 0.00474 0.00438 2.06047 R43 2.63709 -0.00052 -0.00024 -0.00075 -0.00099 2.63610 R44 2.05255 0.00052 -0.00036 0.00420 0.00384 2.05639 R45 2.64415 -0.00032 -0.00074 0.00241 0.00168 2.64583 R46 2.88769 -0.00032 -0.00029 0.00561 0.00533 2.89302 R47 2.06346 0.00023 0.00064 -0.00221 -0.00156 2.06189 R48 2.90937 0.00089 -0.00014 0.00639 0.00625 2.91562 R49 2.91483 0.00029 -0.00016 0.00512 0.00496 2.91978 R50 2.06442 -0.00023 -0.00012 0.00030 0.00018 2.06461 R51 2.07623 -0.00032 0.00000 -0.00173 -0.00173 2.07450 R52 2.07799 -0.00028 0.00015 -0.00210 -0.00195 2.07604 R53 2.07582 -0.00028 -0.00009 -0.00162 -0.00170 2.07412 R54 2.07736 -0.00047 -0.00004 -0.00210 -0.00214 2.07521 R55 2.07505 -0.00023 0.00019 -0.00179 -0.00160 2.07345 R56 2.06910 -0.00013 0.00010 -0.00253 -0.00242 2.06668 R57 2.90315 0.00087 -0.00063 0.00929 0.00866 2.91180 R58 2.91054 0.00078 0.00028 0.00470 0.00498 2.91552 R59 2.07127 0.00035 -0.00013 -0.00037 -0.00050 2.07077 R60 2.07593 -0.00044 -0.00008 -0.00178 -0.00186 2.07407 R61 2.07731 -0.00043 -0.00011 -0.00245 -0.00256 2.07474 R62 2.07832 -0.00028 0.00000 -0.00181 -0.00181 2.07652 R63 2.07787 -0.00031 0.00010 -0.00182 -0.00172 2.07615 R64 2.07174 -0.00036 0.00012 -0.00118 -0.00106 2.07068 R65 2.68203 -0.00111 -0.00048 0.00028 -0.00019 2.68184 R66 2.69073 -0.00073 -0.00032 0.00426 0.00394 2.69468 R67 2.65422 0.00028 -0.00005 0.00050 0.00045 2.65467 R68 2.88706 0.00041 0.00047 -0.00023 0.00025 2.88731 R69 2.05494 0.00052 -0.00034 0.00461 0.00428 2.05922 R70 2.62810 0.00003 -0.00040 -0.00081 -0.00121 2.62689 R71 2.05585 0.00077 -0.00034 0.00515 0.00481 2.06066 R72 2.63617 -0.00070 -0.00024 -0.00122 -0.00147 2.63470 R73 2.05241 0.00092 -0.00036 0.00430 0.00394 2.05635 R74 2.64798 -0.00085 -0.00097 0.00366 0.00269 2.65067 R75 2.89273 -0.00118 -0.00115 0.00782 0.00667 2.89939 R76 2.07001 -0.00024 0.00037 -0.00386 -0.00349 2.06652 R77 2.91100 0.00072 -0.00031 0.00725 0.00694 2.91794 R78 2.91089 0.00062 -0.00011 0.00630 0.00619 2.91708 R79 2.07346 -0.00003 -0.00009 -0.00092 -0.00100 2.07246 R80 2.07476 -0.00035 0.00003 -0.00171 -0.00168 2.07308 R81 2.07623 -0.00044 -0.00003 -0.00189 -0.00192 2.07431 R82 2.07835 -0.00035 -0.00007 -0.00196 -0.00203 2.07632 R83 2.07771 -0.00039 0.00007 -0.00198 -0.00190 2.07581 R84 2.07463 -0.00026 0.00005 -0.00166 -0.00161 2.07303 R85 2.07501 -0.00064 0.00026 -0.00408 -0.00382 2.07119 R86 2.90627 0.00092 -0.00091 0.01112 0.01021 2.91649 R87 2.91863 0.00041 0.00052 0.00422 0.00474 2.92337 R88 2.07406 -0.00028 0.00013 -0.00183 -0.00171 2.07236 R89 2.07570 -0.00043 -0.00007 -0.00158 -0.00165 2.07404 R90 2.07794 -0.00048 -0.00009 -0.00262 -0.00270 2.07524 R91 2.07829 -0.00045 -0.00003 -0.00200 -0.00203 2.07626 R92 2.07798 -0.00032 0.00016 -0.00199 -0.00183 2.07615 R93 2.07209 0.00017 0.00020 -0.00121 -0.00101 2.07107 R94 2.70759 -0.00297 -0.00056 0.00000 -0.00055 2.70705 R95 2.70291 0.00204 -0.00021 0.00691 0.00670 2.70962 R96 2.65698 -0.00010 -0.00056 0.00276 0.00222 2.65920 R97 2.88387 -0.00047 -0.00113 0.00801 0.00688 2.89075 R98 2.05460 0.00046 -0.00060 0.00458 0.00398 2.05858 R99 2.62495 -0.00077 -0.00045 -0.00146 -0.00191 2.62304 R100 2.05587 0.00072 -0.00035 0.00491 0.00456 2.06042 R101 2.63752 -0.00055 -0.00050 -0.00018 -0.00069 2.63682 R102 2.05150 0.00099 -0.00034 0.00518 0.00484 2.05633 R103 2.64479 -0.00094 -0.00042 -0.00004 -0.00047 2.64432 R104 2.88961 -0.00116 -0.00017 0.00093 0.00076 2.89037 R105 2.06348 0.00029 0.00059 -0.00263 -0.00204 2.06144 R106 2.91006 0.00055 0.00023 0.00511 0.00535 2.91541 R107 2.91265 0.00037 -0.00074 0.00840 0.00766 2.92032 R108 2.06459 -0.00041 -0.00018 0.00023 0.00005 2.06464 R109 2.07554 -0.00025 0.00003 -0.00141 -0.00138 2.07415 R110 2.07864 -0.00037 0.00006 -0.00241 -0.00236 2.07628 R111 2.07685 -0.00067 -0.00013 -0.00221 -0.00234 2.07451 R112 2.07720 -0.00044 -0.00008 -0.00193 -0.00202 2.07518 R113 2.07512 0.00009 0.00031 -0.00217 -0.00186 2.07326 R114 2.06795 -0.00033 0.00037 -0.00238 -0.00200 2.06595 R115 2.90042 0.00115 0.00062 0.00887 0.00949 2.90990 R116 2.91091 0.00100 0.00060 0.00366 0.00426 2.91517 R117 2.07179 0.00008 0.00001 -0.00102 -0.00101 2.07078 R118 2.07545 -0.00044 0.00004 -0.00197 -0.00193 2.07352 R119 2.07702 -0.00012 -0.00005 -0.00170 -0.00175 2.07527 R120 2.07836 -0.00030 -0.00005 -0.00167 -0.00172 2.07664 R121 2.07790 -0.00033 0.00008 -0.00181 -0.00174 2.07616 R122 2.07152 -0.00036 0.00048 -0.00178 -0.00130 2.07022 A1 1.50965 -0.00009 -0.00434 0.02732 0.02299 1.53264 A2 1.94319 -0.00046 -0.00440 0.00200 -0.00244 1.94075 A3 1.25718 -0.00142 0.00200 0.00430 0.00632 1.26350 A4 1.82529 0.00277 -0.00130 0.01065 0.00937 1.83466 A5 1.93163 -0.00208 -0.00364 -0.00858 -0.01222 1.91940 A6 1.24359 -0.00272 -0.00142 -0.00096 -0.00238 1.24121 A7 1.84102 -0.00040 -0.00282 -0.00079 -0.00363 1.83739 A8 2.12462 -0.00568 -0.00181 -0.00066 -0.00248 2.12215 A9 2.06516 0.00456 0.00124 -0.00062 0.00061 2.06577 A10 2.08629 0.00112 0.00049 0.00041 0.00088 2.08717 A11 2.07776 0.00041 -0.00024 0.00064 0.00041 2.07817 A12 2.16489 -0.00401 -0.00117 -0.00041 -0.00156 2.16333 A13 2.04022 0.00360 0.00153 -0.00052 0.00103 2.04125 A14 2.07870 0.00036 -0.00033 0.00234 0.00199 2.08070 A15 2.11861 -0.00057 -0.00008 -0.00005 -0.00014 2.11847 A16 2.08585 0.00021 0.00039 -0.00221 -0.00184 2.08401 A17 2.10037 -0.00002 0.00014 -0.00102 -0.00090 2.09947 A18 2.08354 0.00009 -0.00005 0.00114 0.00108 2.08462 A19 2.09893 -0.00006 -0.00009 0.00016 0.00005 2.09898 A20 2.08023 -0.00013 0.00024 -0.00489 -0.00465 2.07558 A21 2.11737 0.00018 0.00002 0.00180 0.00181 2.11918 A22 2.08559 -0.00005 -0.00026 0.00309 0.00283 2.08842 A23 2.07923 -0.00121 -0.00032 -0.00368 -0.00401 2.07522 A24 2.13072 0.00135 0.00069 0.00077 0.00145 2.13218 A25 2.07032 -0.00012 -0.00028 0.00321 0.00293 2.07325 A26 1.89749 0.00002 0.00019 -0.00397 -0.00379 1.89370 A27 1.96853 0.00019 -0.00226 0.00410 0.00185 1.97037 A28 1.94039 -0.00049 0.00094 -0.00281 -0.00188 1.93851 A29 1.84676 -0.00010 0.00010 0.00311 0.00322 1.84998 A30 1.88704 -0.00030 -0.00117 0.00019 -0.00100 1.88604 A31 1.91945 0.00068 0.00215 -0.00053 0.00162 1.92107 A32 1.93900 -0.00014 -0.00034 -0.00256 -0.00291 1.93609 A33 1.91030 -0.00030 0.00058 -0.00373 -0.00316 1.90714 A34 1.95161 -0.00038 0.00012 -0.00841 -0.00831 1.94331 A35 1.89113 0.00028 -0.00023 0.00548 0.00525 1.89637 A36 1.88628 0.00028 -0.00057 0.00557 0.00498 1.89126 A37 1.88370 0.00030 0.00043 0.00437 0.00478 1.88848 A38 1.92398 -0.00035 0.00140 -0.00639 -0.00501 1.91898 A39 1.92787 -0.00013 0.00015 -0.00473 -0.00459 1.92327 A40 1.94783 -0.00032 -0.00101 -0.00269 -0.00371 1.94413 A41 1.89389 0.00020 -0.00021 0.00360 0.00338 1.89726 A42 1.87792 0.00046 0.00043 0.00585 0.00628 1.88420 A43 1.89071 0.00017 -0.00077 0.00498 0.00420 1.89491 A44 1.89359 0.00008 0.00048 -0.00467 -0.00419 1.88940 A45 2.01554 -0.00098 -0.00120 0.00215 0.00094 2.01649 A46 1.90276 0.00045 -0.00033 -0.00116 -0.00149 1.90127 A47 1.85212 0.00029 -0.00010 0.00445 0.00436 1.85648 A48 1.88450 0.00004 -0.00058 0.00337 0.00279 1.88729 A49 1.91085 0.00017 0.00173 -0.00384 -0.00211 1.90874 A50 1.95775 -0.00051 0.00004 -0.00857 -0.00857 1.94917 A51 1.90330 -0.00012 -0.00023 0.00118 0.00096 1.90426 A52 1.95406 -0.00053 0.00110 -0.00848 -0.00742 1.94665 A53 1.88635 0.00039 -0.00029 0.00592 0.00564 1.89200 A54 1.89089 0.00027 -0.00058 0.00265 0.00201 1.89290 A55 1.86821 0.00058 -0.00010 0.00860 0.00851 1.87671 A56 1.91778 -0.00041 0.00067 -0.00404 -0.00337 1.91441 A57 1.93176 -0.00029 0.00036 -0.00551 -0.00516 1.92659 A58 1.93837 0.00036 -0.00047 -0.00044 -0.00092 1.93745 A59 1.88975 0.00030 -0.00014 0.00471 0.00457 1.89431 A60 1.89059 0.00010 -0.00005 0.00362 0.00357 1.89417 A61 1.89438 -0.00005 -0.00039 0.00206 0.00166 1.89604 A62 2.19131 0.00159 -0.00153 -0.00076 -0.00240 2.18891 A63 2.01768 -0.00200 0.00074 -0.00266 -0.00203 2.01564 A64 2.07352 0.00038 0.00066 0.00262 0.00321 2.07674 A65 2.07964 -0.00052 -0.00043 -0.00141 -0.00185 2.07779 A66 2.17225 0.00057 -0.00111 -0.00003 -0.00115 2.17110 A67 2.03130 -0.00005 0.00154 0.00143 0.00298 2.03427 A68 2.07133 -0.00002 0.00006 0.00229 0.00236 2.07369 A69 2.12339 0.00011 -0.00012 0.00006 -0.00008 2.12331 A70 2.08843 -0.00009 0.00007 -0.00237 -0.00229 2.08614 A71 2.10102 -0.00006 -0.00005 -0.00050 -0.00055 2.10047 A72 2.08265 0.00018 0.00044 0.00020 0.00062 2.08327 A73 2.09941 -0.00012 -0.00037 0.00028 -0.00008 2.09933 A74 2.08315 -0.00011 0.00005 -0.00466 -0.00462 2.07853 A75 2.12031 -0.00017 -0.00025 0.00140 0.00116 2.12148 A76 2.07964 0.00029 0.00021 0.00331 0.00351 2.08315 A77 2.08558 0.00001 -0.00026 -0.00375 -0.00403 2.08155 A78 2.14181 -0.00180 -0.00028 -0.00387 -0.00424 2.13758 A79 2.05284 0.00185 0.00052 0.00910 0.00955 2.06238 A80 1.89337 0.00010 0.00116 -0.00708 -0.00591 1.88746 A81 1.93779 -0.00023 -0.00011 0.00033 0.00019 1.93799 A82 1.96684 -0.00009 -0.00094 0.00429 0.00335 1.97019 A83 1.87585 0.00021 0.00048 -0.00149 -0.00101 1.87484 A84 1.87863 -0.00013 -0.00068 -0.00121 -0.00188 1.87675 A85 1.90813 0.00016 0.00014 0.00470 0.00483 1.91296 A86 1.94162 0.00037 0.00063 -0.00507 -0.00445 1.93717 A87 1.92237 -0.00018 0.00018 -0.00329 -0.00311 1.91925 A88 1.92642 -0.00060 -0.00008 -0.00475 -0.00484 1.92158 A89 1.88499 0.00009 -0.00027 0.00557 0.00530 1.89028 A90 1.89662 0.00000 -0.00020 0.00205 0.00183 1.89845 A91 1.89052 0.00034 -0.00030 0.00607 0.00576 1.89629 A92 1.94506 -0.00016 0.00130 -0.00584 -0.00455 1.94050 A93 1.91256 -0.00024 -0.00018 -0.00215 -0.00234 1.91022 A94 1.95120 -0.00065 -0.00040 -0.00786 -0.00828 1.94293 A95 1.87734 0.00030 -0.00033 0.00718 0.00685 1.88419 A96 1.88572 0.00037 -0.00028 0.00443 0.00413 1.88985 A97 1.88961 0.00044 -0.00016 0.00518 0.00501 1.89462 A98 1.89210 -0.00013 -0.00053 -0.00420 -0.00473 1.88737 A99 1.99544 -0.00032 -0.00007 0.00200 0.00192 1.99736 A100 1.90990 0.00011 -0.00016 -0.00098 -0.00113 1.90876 A101 1.85167 -0.00004 -0.00036 0.00361 0.00325 1.85492 A102 1.86910 0.00023 0.00092 0.00183 0.00275 1.87185 A103 1.94005 0.00016 0.00024 -0.00217 -0.00192 1.93813 A104 1.94567 -0.00040 0.00004 -0.00730 -0.00728 1.93839 A105 1.90673 -0.00016 -0.00058 0.00070 0.00013 1.90686 A106 1.96082 -0.00049 0.00126 -0.00882 -0.00759 1.95323 A107 1.88397 0.00037 -0.00021 0.00658 0.00638 1.89035 A108 1.88982 0.00036 -0.00050 0.00413 0.00358 1.89341 A109 1.87394 0.00038 -0.00007 0.00579 0.00573 1.87967 A110 1.92814 -0.00042 0.00013 -0.00391 -0.00379 1.92435 A111 1.92827 -0.00015 0.00061 -0.00522 -0.00462 1.92365 A112 1.93169 0.00005 0.00036 -0.00354 -0.00319 1.92850 A113 1.89116 0.00025 -0.00036 0.00472 0.00435 1.89552 A114 1.89138 0.00023 -0.00043 0.00513 0.00469 1.89607 A115 1.89206 0.00005 -0.00035 0.00332 0.00296 1.89502 A116 2.12003 0.00056 0.00012 -0.00055 -0.00043 2.11960 A117 2.06894 -0.00104 0.00030 -0.00192 -0.00163 2.06731 A118 2.08723 0.00045 -0.00020 0.00297 0.00278 2.09001 A119 2.07864 -0.00071 -0.00034 -0.00163 -0.00197 2.07667 A120 2.16551 -0.00090 -0.00004 0.00103 0.00098 2.16649 A121 2.03891 0.00160 0.00040 0.00047 0.00086 2.03977 A122 2.07749 0.00014 -0.00031 0.00203 0.00172 2.07920 A123 2.11756 0.00018 0.00030 0.00046 0.00076 2.11831 A124 2.08814 -0.00033 0.00001 -0.00249 -0.00247 2.08567 A125 2.10051 0.00002 0.00022 -0.00104 -0.00082 2.09969 A126 2.08405 0.00006 -0.00022 0.00153 0.00130 2.08535 A127 2.09823 -0.00007 0.00004 -0.00033 -0.00030 2.09794 A128 2.07799 0.00054 0.00047 -0.00373 -0.00326 2.07473 A129 2.11815 -0.00042 -0.00013 0.00083 0.00070 2.11884 A130 2.08703 -0.00013 -0.00033 0.00290 0.00257 2.08960 A131 2.07722 0.00044 0.00044 -0.00411 -0.00367 2.07356 A132 2.12642 -0.00027 -0.00001 -0.00132 -0.00133 2.12508 A133 2.07726 -0.00017 -0.00029 0.00491 0.00461 2.08188 A134 1.89901 0.00010 0.00136 -0.00648 -0.00514 1.89387 A135 1.96839 0.00020 -0.00180 0.00108 -0.00072 1.96767 A136 1.94140 -0.00069 0.00062 -0.00427 -0.00366 1.93774 A137 1.84323 -0.00013 0.00092 0.00855 0.00947 1.85270 A138 1.88808 -0.00005 -0.00084 -0.00205 -0.00293 1.88515 A139 1.91941 0.00057 -0.00020 0.00353 0.00332 1.92273 A140 1.93783 -0.00009 0.00070 -0.00258 -0.00190 1.93593 A141 1.90868 -0.00025 0.00080 -0.00348 -0.00269 1.90598 A142 1.95130 -0.00031 -0.00039 -0.00887 -0.00928 1.94202 A143 1.89183 0.00021 -0.00023 0.00446 0.00423 1.89606 A144 1.88774 0.00018 -0.00083 0.00457 0.00372 1.89145 A145 1.88477 0.00029 -0.00008 0.00663 0.00653 1.89130 A146 1.92390 -0.00046 0.00096 -0.00617 -0.00521 1.91869 A147 1.92649 0.00011 -0.00023 -0.00225 -0.00249 1.92400 A148 1.95102 -0.00057 -0.00033 -0.00757 -0.00792 1.94310 A149 1.89233 0.00019 -0.00019 0.00436 0.00416 1.89650 A150 1.87621 0.00061 0.00022 0.00850 0.00870 1.88491 A151 1.89214 0.00015 -0.00044 0.00388 0.00342 1.89556 A152 1.89024 0.00027 0.00033 -0.00309 -0.00279 1.88745 A153 2.01628 -0.00076 -0.00186 0.00525 0.00336 2.01964 A154 1.90963 -0.00082 0.00013 -0.00723 -0.00711 1.90252 A155 1.85398 0.00023 0.00038 0.00774 0.00812 1.86210 A156 1.88782 -0.00027 0.00024 0.00002 0.00025 1.88807 A157 1.90154 0.00138 0.00090 -0.00248 -0.00158 1.89996 A158 1.95958 -0.00005 0.00060 -0.00699 -0.00642 1.95316 A159 1.90499 -0.00029 -0.00025 0.00058 0.00033 1.90532 A160 1.95106 -0.00059 0.00013 -0.00825 -0.00814 1.94292 A161 1.88923 0.00017 -0.00012 0.00332 0.00319 1.89243 A162 1.88672 0.00022 -0.00052 0.00421 0.00364 1.89036 A163 1.86913 0.00060 0.00014 0.00820 0.00835 1.87747 A164 1.91355 0.00008 -0.00005 -0.00061 -0.00066 1.91289 A165 1.92951 -0.00021 0.00046 -0.00520 -0.00475 1.92476 A166 1.94698 -0.00079 0.00071 -0.00784 -0.00715 1.93982 A167 1.88857 0.00027 -0.00020 0.00656 0.00637 1.89494 A168 1.89050 0.00030 -0.00019 0.00393 0.00374 1.89424 A169 1.89335 0.00040 -0.00077 0.00380 0.00300 1.89634 A170 2.20171 -0.00580 -0.00553 -0.00087 -0.00644 2.19526 A171 2.00498 0.00599 0.00515 -0.00106 0.00404 2.00902 A172 2.07556 -0.00024 -0.00063 0.00124 0.00049 2.07605 A173 2.07796 0.00085 0.00098 -0.00114 -0.00018 2.07778 A174 2.17375 -0.00381 -0.00386 -0.00265 -0.00649 2.16726 A175 2.03141 0.00297 0.00282 0.00382 0.00666 2.03807 A176 2.06927 0.00056 0.00037 0.00422 0.00457 2.07383 A177 2.12335 -0.00035 -0.00051 0.00001 -0.00058 2.12276 A178 2.09057 -0.00022 0.00013 -0.00423 -0.00412 2.08646 A179 2.10079 0.00003 0.00020 -0.00078 -0.00055 2.10024 A180 2.08402 0.00000 -0.00029 0.00174 0.00138 2.08540 A181 2.09835 -0.00003 0.00008 -0.00093 -0.00082 2.09754 A182 2.08162 0.00003 0.00006 -0.00345 -0.00336 2.07826 A183 2.11962 0.00036 0.00066 0.00089 0.00145 2.12107 A184 2.08190 -0.00038 -0.00070 0.00237 0.00170 2.08360 A185 2.08505 -0.00061 -0.00038 -0.00210 -0.00256 2.08249 A186 2.12931 0.00369 0.00328 0.00103 0.00435 2.13366 A187 2.06600 -0.00306 -0.00258 0.00101 -0.00152 2.06448 A188 1.89600 -0.00014 -0.00020 -0.00446 -0.00467 1.89133 A189 1.92913 0.00051 -0.00183 0.00028 -0.00155 1.92757 A190 1.97713 -0.00110 0.00000 0.00201 0.00201 1.97915 A191 1.87360 0.00002 0.00166 -0.00343 -0.00178 1.87182 A192 1.87347 -0.00002 -0.00155 0.00706 0.00552 1.87899 A193 1.91079 0.00075 0.00199 -0.00160 0.00040 1.91119 A194 1.93982 -0.00022 0.00076 -0.00761 -0.00687 1.93295 A195 1.92560 -0.00032 0.00051 -0.00563 -0.00514 1.92047 A196 1.92377 -0.00019 -0.00050 -0.00157 -0.00208 1.92170 A197 1.88801 0.00023 -0.00032 0.00479 0.00445 1.89247 A198 1.89182 0.00031 -0.00060 0.00659 0.00599 1.89780 A199 1.89363 0.00021 0.00012 0.00401 0.00413 1.89776 A200 1.94880 -0.00007 0.00158 -0.00782 -0.00626 1.94254 A201 1.91083 -0.00020 -0.00027 -0.00107 -0.00134 1.90948 A202 1.94872 -0.00086 -0.00104 -0.00367 -0.00473 1.94399 A203 1.87607 0.00032 -0.00064 0.00774 0.00710 1.88317 A204 1.88786 0.00037 0.00017 0.00209 0.00223 1.89009 A205 1.88918 0.00051 0.00018 0.00354 0.00371 1.89290 A206 1.88712 0.00023 0.00134 -0.00432 -0.00299 1.88413 A207 2.00281 -0.00125 -0.00340 0.00382 0.00042 2.00323 A208 1.91181 0.00058 -0.00037 -0.00187 -0.00224 1.90957 A209 1.84446 0.00062 0.00342 0.00045 0.00387 1.84833 A210 1.86770 0.00004 0.00014 0.00561 0.00576 1.87346 A211 1.94318 -0.00013 -0.00071 -0.00340 -0.00411 1.93907 A212 1.94311 0.00003 0.00069 -0.00430 -0.00362 1.93948 A213 1.90576 -0.00011 0.00101 -0.00358 -0.00258 1.90318 A214 1.96064 -0.00057 -0.00036 -0.00600 -0.00637 1.95427 A215 1.88591 0.00013 0.00005 0.00310 0.00314 1.88906 A216 1.89222 0.00007 -0.00113 0.00383 0.00268 1.89490 A217 1.87350 0.00050 -0.00029 0.00776 0.00747 1.88097 A218 1.92854 -0.00044 0.00012 -0.00427 -0.00416 1.92438 A219 1.92814 -0.00036 0.00063 -0.00578 -0.00516 1.92298 A220 1.92773 0.00082 0.00072 0.00001 0.00073 1.92846 A221 1.89152 0.00028 -0.00030 0.00404 0.00373 1.89526 A222 1.89488 -0.00013 -0.00095 0.00356 0.00261 1.89749 A223 1.89202 -0.00017 -0.00027 0.00279 0.00253 1.89455 D1 -2.76775 0.00138 -0.00339 0.01688 0.01349 -2.75426 D2 1.78652 -0.00131 -0.00379 0.00415 0.00035 1.78688 D3 -2.75718 0.00269 -0.00602 0.01544 0.00942 -2.74776 D4 1.78109 0.00344 -0.00348 0.01424 0.01075 1.79184 D5 0.85778 -0.00020 0.00392 -0.02081 -0.01689 0.84090 D6 -2.41237 -0.00002 0.00327 -0.02863 -0.02535 -2.43772 D7 2.18559 -0.00089 0.00490 -0.01219 -0.00730 2.17829 D8 -1.08457 -0.00071 0.00425 -0.02001 -0.01576 -1.10033 D9 1.30055 0.00053 -0.01143 0.00958 -0.00181 1.29874 D10 -1.80086 0.00154 -0.00798 0.03312 0.02513 -1.77573 D11 -0.58636 0.00196 -0.00742 0.00946 0.00204 -0.58432 D12 2.59542 0.00298 -0.00397 0.03299 0.02898 2.62440 D13 0.82997 0.00210 0.02038 0.00981 0.03019 0.86016 D14 -2.43887 0.00182 0.02246 0.01461 0.03706 -2.40180 D15 2.14610 -0.00137 0.01728 0.00690 0.02419 2.17030 D16 -1.12274 -0.00165 0.01936 0.01171 0.03107 -1.09167 D17 1.31529 -0.00427 -0.02672 -0.03413 -0.06084 1.25445 D18 -1.77894 -0.00304 -0.00893 -0.01685 -0.02580 -1.80473 D19 -0.55272 -0.00164 -0.02333 -0.02496 -0.04828 -0.60100 D20 2.63624 -0.00041 -0.00554 -0.00768 -0.01324 2.62300 D21 3.10083 0.00016 0.00193 -0.01112 -0.00918 3.09165 D22 -0.06910 0.00016 0.00982 -0.02378 -0.01394 -0.08304 D23 0.08932 -0.00026 0.00254 -0.00313 -0.00059 0.08872 D24 -3.08061 -0.00026 0.01042 -0.01579 -0.00535 -3.08597 D25 -3.08832 0.00028 0.00058 -0.00010 0.00050 -3.08782 D26 -0.02975 0.00056 0.00180 0.00430 0.00611 -0.02365 D27 -0.07239 -0.00007 -0.00023 -0.00782 -0.00804 -0.08043 D28 2.98618 0.00021 0.00099 -0.00342 -0.00244 2.98374 D29 3.10759 0.00002 -0.00043 -0.00683 -0.00728 3.10031 D30 -0.04084 0.00036 -0.00285 0.00709 0.00425 -0.03658 D31 -0.00768 0.00014 -0.00774 0.00493 -0.00281 -0.01048 D32 3.12708 0.00048 -0.01016 0.01885 0.00873 3.13581 D33 0.26001 -0.00043 -0.01248 -0.01660 -0.02908 0.23093 D34 2.30250 -0.00043 -0.01357 -0.01287 -0.02644 2.27606 D35 -1.81532 0.00023 -0.01172 -0.01264 -0.02437 -1.83969 D36 -2.90936 -0.00047 -0.00477 -0.02899 -0.03376 -2.94312 D37 -0.86687 -0.00047 -0.00586 -0.02526 -0.03112 -0.89799 D38 1.29849 0.00018 -0.00401 -0.02503 -0.02905 1.26945 D39 -3.13873 -0.00033 0.00099 -0.01127 -0.01029 3.13417 D40 -0.02534 -0.00001 0.00082 0.00023 0.00104 -0.02430 D41 -0.00399 0.00001 -0.00144 0.00273 0.00128 -0.00272 D42 3.10939 0.00033 -0.00162 0.01423 0.01260 3.12200 D43 -3.09917 -0.00025 0.00041 -0.00531 -0.00493 -3.10410 D44 0.04307 -0.00040 0.00159 -0.01179 -0.01021 0.03285 D45 0.01424 0.00007 0.00024 0.00616 0.00638 0.02062 D46 -3.12671 -0.00008 0.00142 -0.00032 0.00109 -3.12562 D47 0.00601 0.00039 -0.00189 0.01554 0.01364 0.01965 D48 -3.05546 0.00004 -0.00311 0.01139 0.00829 -3.04717 D49 -3.13494 0.00024 -0.00070 0.00904 0.00832 -3.12662 D50 0.08678 -0.00011 -0.00192 0.00489 0.00296 0.08975 D51 0.64015 -0.00046 -0.02000 0.00219 -0.01781 0.62234 D52 2.71584 -0.00067 -0.02055 0.00588 -0.01467 2.70117 D53 -1.40806 -0.00080 -0.01940 0.00143 -0.01797 -1.42603 D54 -2.58406 -0.00023 -0.01879 0.00626 -0.01253 -2.59658 D55 -0.50837 -0.00044 -0.01934 0.00995 -0.00939 -0.51776 D56 1.65092 -0.00057 -0.01819 0.00550 -0.01269 1.63823 D57 -0.92551 -0.00004 -0.01749 0.04616 0.02867 -0.89684 D58 -3.01321 -0.00011 -0.01737 0.04337 0.02601 -2.98720 D59 1.18360 -0.00004 -0.01837 0.04571 0.02734 1.21093 D60 1.14679 0.00002 -0.01844 0.04557 0.02713 1.17392 D61 -0.94091 -0.00005 -0.01832 0.04278 0.02447 -0.91644 D62 -3.02729 0.00002 -0.01932 0.04511 0.02579 -3.00150 D63 -3.10235 -0.00005 -0.01869 0.04723 0.02854 -3.07381 D64 1.09314 -0.00012 -0.01857 0.04444 0.02588 1.11901 D65 -0.99325 -0.00005 -0.01957 0.04678 0.02720 -0.96604 D66 -1.14560 -0.00028 0.01603 -0.03873 -0.02269 -1.16829 D67 3.04470 -0.00022 0.01530 -0.03608 -0.02078 3.02392 D68 0.94018 -0.00015 0.01685 -0.03737 -0.02052 0.91967 D69 3.05600 0.00018 0.01598 -0.03231 -0.01633 3.03967 D70 0.96311 0.00023 0.01525 -0.02967 -0.01442 0.94869 D71 -1.14141 0.00031 0.01679 -0.03095 -0.01416 -1.15557 D72 1.04735 0.00011 0.01537 -0.03584 -0.02047 1.02688 D73 -1.04553 0.00016 0.01464 -0.03319 -0.01856 -1.06409 D74 3.13314 0.00024 0.01618 -0.03448 -0.01830 3.11484 D75 -0.91065 0.00021 -0.01253 0.02953 0.01698 -0.89367 D76 -2.99959 0.00012 -0.01204 0.02674 0.01470 -2.98489 D77 1.21952 -0.00020 -0.01244 0.02050 0.00807 1.22760 D78 1.18780 -0.00008 -0.01272 0.02814 0.01540 1.20320 D79 -0.90113 -0.00017 -0.01224 0.02535 0.01311 -0.88802 D80 -2.96521 -0.00049 -0.01264 0.01911 0.00649 -2.95872 D81 -3.06569 0.00020 -0.01259 0.03257 0.01996 -3.04572 D82 1.12857 0.00011 -0.01210 0.02978 0.01768 1.14624 D83 -0.93551 -0.00021 -0.01251 0.02354 0.01105 -0.92445 D84 -1.09369 0.00031 -0.00403 0.00336 -0.00067 -1.09436 D85 3.10326 0.00038 -0.00452 0.00357 -0.00096 3.10230 D86 0.99779 0.00039 -0.00396 0.00496 0.00101 0.99880 D87 3.13554 -0.00005 -0.00410 0.00767 0.00357 3.13911 D88 1.04930 0.00002 -0.00459 0.00788 0.00329 1.05259 D89 -1.05617 0.00003 -0.00403 0.00928 0.00525 -1.05092 D90 1.12646 -0.00050 -0.00458 0.00259 -0.00199 1.12447 D91 -0.95977 -0.00043 -0.00507 0.00279 -0.00228 -0.96205 D92 -3.06524 -0.00042 -0.00450 0.00419 -0.00032 -3.06555 D93 3.12749 0.00089 0.00523 0.00420 0.00941 3.13690 D94 -0.01054 0.00112 0.00470 0.00830 0.01299 0.00245 D95 -0.05546 -0.00020 0.00167 -0.02014 -0.01850 -0.07396 D96 3.08969 0.00003 0.00115 -0.01603 -0.01492 3.07477 D97 -3.13305 -0.00064 -0.00277 -0.00861 -0.01137 3.13877 D98 -0.07599 0.00025 -0.00302 0.01292 0.00981 -0.06618 D99 0.04585 0.00027 0.00051 0.01331 0.01386 0.05970 D100 3.10291 0.00116 0.00025 0.03484 0.03503 3.13794 D101 -3.12109 0.00013 -0.00111 0.01029 0.00918 -3.11191 D102 0.02940 -0.00001 -0.00274 0.01354 0.01078 0.04018 D103 0.01723 -0.00008 -0.00063 0.00651 0.00587 0.02310 D104 -3.11547 -0.00022 -0.00226 0.00976 0.00748 -3.10800 D105 -0.14270 0.00030 0.01090 -0.00377 0.00712 -0.13558 D106 1.91486 0.00047 0.01214 -0.00973 0.00240 1.91726 D107 -2.22105 0.00044 0.01156 -0.00021 0.01134 -2.20971 D108 3.00237 0.00052 0.01039 0.00023 0.01063 3.01299 D109 -1.22326 0.00070 0.01163 -0.00572 0.00591 -1.21735 D110 0.92401 0.00067 0.01104 0.00380 0.01485 0.93886 D111 3.13356 0.00012 0.00288 -0.00166 0.00122 3.13478 D112 0.00750 0.00015 0.00153 0.00024 0.00178 0.00927 D113 0.00094 -0.00003 0.00123 0.00159 0.00281 0.00376 D114 -3.12512 0.00000 -0.00012 0.00349 0.00337 -3.12175 D115 3.13718 -0.00039 -0.00017 -0.01235 -0.01253 3.12465 D116 -0.01774 -0.00010 0.00075 -0.00741 -0.00667 -0.02440 D117 0.01110 -0.00036 -0.00152 -0.01045 -0.01197 -0.00087 D118 3.13937 -0.00006 -0.00060 -0.00551 -0.00611 3.13327 D119 -0.00940 -0.00011 -0.00173 0.00051 -0.00123 -0.01063 D120 -3.07074 -0.00079 -0.00146 -0.01935 -0.02086 -3.09160 D121 3.11889 0.00019 -0.00081 0.00538 0.00459 3.12348 D122 0.05756 -0.00049 -0.00053 -0.01448 -0.01504 0.04252 D123 0.45385 -0.00043 -0.01333 0.00127 -0.01207 0.44177 D124 2.51519 -0.00077 -0.01419 0.00415 -0.01006 2.50513 D125 -1.57908 -0.00070 -0.01404 0.00198 -0.01209 -1.59117 D126 -2.77078 0.00036 -0.01361 0.02185 0.00827 -2.76251 D127 -0.70943 0.00003 -0.01447 0.02473 0.01028 -0.69915 D128 1.47948 0.00010 -0.01433 0.02256 0.00825 1.48773 D129 -0.99919 0.00011 0.00061 0.01095 0.01156 -0.98763 D130 -3.08875 -0.00012 0.00043 0.00940 0.00983 -3.07892 D131 1.10768 -0.00005 0.00073 0.00698 0.00771 1.11539 D132 1.06898 0.00023 0.00225 0.00165 0.00390 1.07287 D133 -1.02058 0.00000 0.00207 0.00010 0.00217 -1.01842 D134 -3.10734 0.00007 0.00237 -0.00232 0.00005 -3.10729 D135 3.10328 0.00027 0.00179 0.00187 0.00366 3.10693 D136 1.01371 0.00004 0.00160 0.00033 0.00193 1.01565 D137 -1.07304 0.00011 0.00191 -0.00210 -0.00019 -1.07323 D138 -1.17206 0.00015 0.01266 -0.02928 -0.01664 -1.18869 D139 3.03532 0.00003 0.01237 -0.03317 -0.02080 3.01451 D140 0.94029 0.00006 0.01294 -0.03318 -0.02024 0.92005 D141 3.02422 0.00016 0.01223 -0.02230 -0.01007 3.01415 D142 0.94841 0.00004 0.01194 -0.02619 -0.01424 0.93417 D143 -1.14661 0.00007 0.01252 -0.02620 -0.01368 -1.16029 D144 0.99169 -0.00010 0.01196 -0.02235 -0.01039 0.98129 D145 -1.08413 -0.00022 0.01167 -0.02624 -0.01456 -1.09869 D146 3.10404 -0.00019 0.01224 -0.02625 -0.01400 3.09004 D147 -0.90181 0.00018 -0.01690 0.03450 0.01758 -0.88423 D148 -2.98248 0.00007 -0.01630 0.03041 0.01411 -2.96837 D149 1.22307 0.00000 -0.01662 0.02823 0.01163 1.23470 D150 1.18241 -0.00020 -0.01785 0.03290 0.01504 1.19745 D151 -0.89826 -0.00031 -0.01724 0.02881 0.01156 -0.88669 D152 -2.97589 -0.00037 -0.01757 0.02664 0.00908 -2.96680 D153 -3.07478 0.00013 -0.01684 0.03603 0.01918 -3.05560 D154 1.12774 0.00003 -0.01623 0.03193 0.01570 1.14344 D155 -0.94989 -0.00004 -0.01655 0.02976 0.01322 -0.93667 D156 -1.11476 0.00011 0.01683 -0.03320 -0.01636 -1.13112 D157 3.07600 0.00016 0.01680 -0.03318 -0.01639 3.05961 D158 0.98015 0.00016 0.01661 -0.03163 -0.01503 0.96512 D159 3.12099 0.00008 0.01703 -0.02872 -0.01168 3.10930 D160 1.02856 0.00013 0.01700 -0.02870 -0.01171 1.01686 D161 -1.06729 0.00013 0.01681 -0.02715 -0.01034 -1.07764 D162 1.10574 -0.00010 0.01680 -0.03293 -0.01613 1.08961 D163 -0.98668 -0.00005 0.01677 -0.03292 -0.01615 -1.00283 D164 -3.08253 -0.00005 0.01658 -0.03137 -0.01479 -3.09733 D165 3.09955 -0.00050 0.00429 0.00341 0.00770 3.10725 D166 -0.05970 -0.00046 0.00580 -0.00554 0.00027 -0.05943 D167 0.08651 -0.00012 0.00215 -0.00109 0.00106 0.08756 D168 -3.07274 -0.00008 0.00366 -0.01005 -0.00638 -3.07912 D169 -3.09868 0.00044 -0.00317 -0.00283 -0.00600 -3.10468 D170 -0.03036 0.00047 -0.00086 -0.01094 -0.01178 -0.04214 D171 -0.08189 0.00018 -0.00110 0.00163 0.00052 -0.08136 D172 2.98644 0.00021 0.00120 -0.00648 -0.00526 2.98118 D173 3.10736 0.00006 -0.00001 -0.00056 -0.00057 3.10679 D174 -0.03187 -0.00002 -0.00157 0.00136 -0.00021 -0.03209 D175 -0.01785 0.00005 -0.00141 0.00774 0.00632 -0.01152 D176 3.12610 -0.00003 -0.00297 0.00966 0.00668 3.13278 D177 0.23600 -0.00037 -0.01902 0.04391 0.02490 0.26091 D178 2.27503 -0.00034 -0.01808 0.05095 0.03288 2.30791 D179 -1.84219 0.00003 -0.01923 0.05314 0.03391 -1.80828 D180 -2.92287 -0.00036 -0.01754 0.03513 0.01759 -2.90529 D181 -0.88385 -0.00032 -0.01661 0.04217 0.02556 -0.85829 D182 1.28212 0.00005 -0.01775 0.04435 0.02659 1.30871 D183 -3.13935 -0.00016 -0.00196 -0.00826 -0.01022 3.13362 D184 -0.02772 0.00005 -0.00013 -0.00191 -0.00204 -0.02976 D185 0.00462 -0.00024 -0.00353 -0.00633 -0.00986 -0.00524 D186 3.11625 -0.00002 -0.00170 0.00002 -0.00169 3.11456 D187 -3.10311 -0.00013 -0.00008 0.00116 0.00109 -3.10202 D188 0.03249 0.00006 0.00126 0.00237 0.00363 0.03612 D189 0.00856 0.00008 0.00175 0.00749 0.00924 0.01780 D190 -3.13903 0.00028 0.00309 0.00869 0.01179 -3.12724 D191 0.02241 -0.00020 -0.00063 -0.00234 -0.00297 0.01945 D192 -3.04800 -0.00022 -0.00289 0.00579 0.00291 -3.04509 D193 -3.12520 -0.00001 0.00072 -0.00115 -0.00043 -3.12563 D194 0.08757 -0.00002 -0.00154 0.00698 0.00545 0.09302 D195 0.63996 -0.00012 0.00723 -0.02633 -0.01908 0.62088 D196 2.71606 -0.00011 0.00676 -0.01529 -0.00853 2.70752 D197 -1.41416 0.00050 0.00668 -0.02055 -0.01387 -1.42803 D198 -2.57490 -0.00008 0.00957 -0.03480 -0.02523 -2.60013 D199 -0.49881 -0.00007 0.00909 -0.02377 -0.01468 -0.51349 D200 1.65416 0.00055 0.00902 -0.02902 -0.02002 1.63415 D201 -0.94497 -0.00014 -0.00282 0.01364 0.01081 -0.93415 D202 -3.03176 -0.00018 -0.00348 0.01195 0.00847 -3.02328 D203 1.16497 -0.00018 -0.00366 0.01157 0.00791 1.17289 D204 1.12687 0.00002 -0.00157 0.01175 0.01016 1.13703 D205 -0.95992 -0.00002 -0.00224 0.01006 0.00782 -0.95210 D206 -3.04637 -0.00002 -0.00242 0.00969 0.00726 -3.03911 D207 -3.12299 0.00018 -0.00216 0.01575 0.01359 -3.10940 D208 1.07341 0.00014 -0.00282 0.01406 0.01125 1.08466 D209 -1.01305 0.00014 -0.00300 0.01368 0.01069 -1.00236 D210 -1.13515 -0.00020 -0.00690 0.01577 0.00887 -1.12628 D211 3.05801 -0.00022 -0.00714 0.01573 0.00860 3.06660 D212 0.95049 -0.00010 -0.00620 0.01742 0.01123 0.96172 D213 3.06332 0.00011 -0.00842 0.02757 0.01915 3.08246 D214 0.97329 0.00009 -0.00865 0.02753 0.01887 0.99217 D215 -1.13422 0.00021 -0.00771 0.02922 0.02150 -1.11272 D216 1.05831 -0.00001 -0.00894 0.01667 0.00774 1.06605 D217 -1.03171 -0.00003 -0.00917 0.01663 0.00746 -1.02425 D218 -3.13923 0.00008 -0.00823 0.01832 0.01009 -3.12914 D219 -0.90758 -0.00019 -0.00345 0.00243 -0.00105 -0.90863 D220 -3.00241 -0.00018 -0.00351 0.00233 -0.00119 -3.00360 D221 1.21630 -0.00037 -0.00360 -0.00316 -0.00675 1.20955 D222 1.18842 -0.00014 -0.00390 0.00731 0.00340 1.19182 D223 -0.90641 -0.00013 -0.00396 0.00721 0.00326 -0.90315 D224 -2.97088 -0.00032 -0.00405 0.00172 -0.00231 -2.97319 D225 -3.06481 0.00034 -0.00298 0.01018 0.00720 -3.05761 D226 1.12355 0.00035 -0.00303 0.01009 0.00706 1.13061 D227 -0.94092 0.00016 -0.00313 0.00460 0.00149 -0.93943 D228 -1.08509 0.00011 -0.01442 0.02696 0.01254 -1.07255 D229 3.11740 -0.00014 -0.01443 0.02246 0.00804 3.12543 D230 1.00899 0.00003 -0.01424 0.02646 0.01221 1.02121 D231 -3.14072 0.00040 -0.01502 0.03468 0.01965 -3.12107 D232 1.06176 0.00015 -0.01503 0.03017 0.01515 1.07692 D233 -1.04664 0.00032 -0.01484 0.03418 0.01933 -1.02731 D234 1.13429 -0.00045 -0.01607 0.02683 0.01077 1.14505 D235 -0.94641 -0.00070 -0.01608 0.02233 0.00627 -0.94015 D236 -3.05482 -0.00053 -0.01589 0.02633 0.01045 -3.04437 D237 -3.13158 0.00089 0.01806 0.01381 0.03189 -3.09968 D238 0.02294 0.00023 0.02185 0.01100 0.03287 0.05581 D239 -0.03908 -0.00025 -0.00013 -0.00417 -0.00429 -0.04338 D240 3.11543 -0.00091 0.00366 -0.00697 -0.00332 3.11212 D241 -3.14132 -0.00146 -0.01127 -0.04378 -0.05503 3.08683 D242 -0.08184 -0.00144 -0.00636 -0.04465 -0.05101 -0.13285 D243 0.04397 -0.00014 0.00543 -0.02778 -0.02234 0.02163 D244 3.10345 -0.00013 0.01034 -0.02865 -0.01832 3.08513 D245 -3.13036 0.00003 -0.00108 0.00675 0.00562 -3.12474 D246 0.01173 0.00035 -0.00418 0.02685 0.02269 0.03442 D247 -0.00065 0.00059 -0.00464 0.00929 0.00462 0.00397 D248 3.14144 0.00091 -0.00774 0.02939 0.02169 -3.12006 D249 -0.16734 0.00064 0.00820 -0.01635 -0.00816 -0.17549 D250 1.88406 0.00088 0.00904 -0.02302 -0.01397 1.87009 D251 -2.24739 0.00145 0.01027 -0.02344 -0.01316 -2.26055 D252 2.98687 0.00001 0.01191 -0.01906 -0.00716 2.97971 D253 -1.24492 0.00025 0.01276 -0.02573 -0.01297 -1.25789 D254 0.90681 0.00082 0.01398 -0.02614 -0.01216 0.89465 D255 -3.13776 -0.00025 0.00108 -0.01306 -0.01200 3.13342 D256 0.01131 -0.00005 0.00306 -0.01688 -0.01384 -0.00253 D257 0.00433 0.00007 -0.00205 0.00728 0.00519 0.00952 D258 -3.12978 0.00028 -0.00007 0.00346 0.00335 -3.12643 D259 -3.13762 -0.00036 -0.00428 0.00466 0.00034 -3.13727 D260 -0.00634 -0.00033 0.00251 -0.01658 -0.01410 -0.02044 D261 0.01145 -0.00016 -0.00230 0.00085 -0.00149 0.00996 D262 -3.14046 -0.00012 0.00449 -0.02039 -0.01593 3.12679 D263 -0.02157 0.00043 -0.00675 0.03877 0.03202 0.01045 D264 -3.08403 0.00010 -0.01172 0.03959 0.02788 -3.05615 D265 3.10970 0.00047 0.00004 0.01750 0.01751 3.12721 D266 0.04725 0.00014 -0.00492 0.01832 0.01336 0.06061 D267 0.52708 -0.00040 -0.02139 -0.04235 -0.06373 0.46335 D268 2.58044 -0.00022 -0.01824 -0.04244 -0.06067 2.51977 D269 -1.50244 -0.00089 -0.02210 -0.04561 -0.06771 -1.57015 D270 -2.69577 -0.00028 -0.01645 -0.04335 -0.05980 -2.75557 D271 -0.64240 -0.00010 -0.01330 -0.04344 -0.05674 -0.69915 D272 1.55790 -0.00077 -0.01716 -0.04661 -0.06378 1.49412 D273 -0.97394 -0.00028 0.01068 -0.02933 -0.01865 -0.99259 D274 -3.06826 -0.00021 0.01025 -0.02667 -0.01643 -3.08469 D275 1.12394 -0.00015 0.01009 -0.02706 -0.01697 1.10696 D276 1.09118 -0.00014 0.01040 -0.03658 -0.02617 1.06501 D277 -1.00314 -0.00007 0.00997 -0.03392 -0.02395 -1.02709 D278 -3.09413 -0.00001 0.00982 -0.03432 -0.02450 -3.11863 D279 3.11953 0.00023 0.01054 -0.03095 -0.02042 3.09912 D280 1.02521 0.00030 0.01010 -0.02829 -0.01820 1.00702 D281 -1.06578 0.00036 0.00995 -0.02869 -0.01874 -1.08452 D282 -1.14915 -0.00031 -0.00869 0.02185 0.01315 -1.13601 D283 3.05858 -0.00053 -0.00871 0.01780 0.00910 3.06767 D284 0.96683 -0.00049 -0.00809 0.01642 0.00834 0.97517 D285 3.04107 0.00054 -0.00741 0.02142 0.01401 3.05508 D286 0.96562 0.00032 -0.00742 0.01737 0.00995 0.97557 D287 -1.12613 0.00036 -0.00680 0.01600 0.00920 -1.11693 D288 1.01264 0.00014 -0.00956 0.02244 0.01287 1.02551 D289 -1.06282 -0.00008 -0.00957 0.01839 0.00882 -1.05400 D290 3.12862 -0.00004 -0.00896 0.01702 0.00806 3.13668 D291 -0.88475 -0.00006 -0.00470 -0.00510 -0.00980 -0.89455 D292 -2.96561 -0.00016 -0.00584 -0.00398 -0.00982 -2.97543 D293 1.24125 -0.00035 -0.00592 -0.00755 -0.01346 1.22779 D294 1.19265 -0.00007 -0.00267 -0.00796 -0.01063 1.18202 D295 -0.88821 -0.00017 -0.00381 -0.00684 -0.01065 -0.89886 D296 -2.96453 -0.00037 -0.00389 -0.01041 -0.01429 -2.97882 D297 -3.06873 0.00026 -0.00091 -0.00276 -0.00367 -3.07240 D298 1.13359 0.00016 -0.00205 -0.00164 -0.00369 1.12991 D299 -0.94273 -0.00003 -0.00213 -0.00521 -0.00733 -0.95005 D300 -1.09595 0.00053 0.00956 -0.01779 -0.00824 -1.10419 D301 3.09418 0.00070 0.00944 -0.01634 -0.00691 3.08727 D302 1.00103 0.00061 0.00891 -0.01610 -0.00720 0.99383 D303 -3.13773 -0.00007 0.00809 -0.01480 -0.00671 3.13875 D304 1.05241 0.00010 0.00797 -0.01335 -0.00538 1.04702 D305 -1.04075 0.00002 0.00744 -0.01311 -0.00567 -1.04642 D306 1.13799 -0.00077 0.00429 -0.01679 -0.01249 1.12550 D307 -0.95507 -0.00060 0.00418 -0.01534 -0.01116 -0.96622 D308 -3.04822 -0.00068 0.00365 -0.01510 -0.01145 -3.05967 Item Value Threshold Converged? Maximum Force 0.005991 0.000450 NO RMS Force 0.000836 0.000300 NO Maximum Displacement 0.505079 0.001800 NO RMS Displacement 0.087632 0.001200 NO Predicted change in Energy=-9.970410D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 20:19:48 2017, MaxMem= 2147483648 cpu: 122.3 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] 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 0.011881 -0.007420 -1.073257 2 33 0 -1.873181 -0.122049 0.873029 3 33 0 1.883335 0.116868 0.891020 4 6 0 -3.577465 -0.942151 0.187589 5 6 0 -3.574529 -2.153076 -0.553868 6 6 0 -4.799560 -2.710661 -0.954851 7 1 0 -4.798830 -3.618766 -1.557025 8 6 0 -6.010717 -2.125184 -0.604171 9 1 0 -6.951378 -2.569402 -0.930996 10 6 0 -6.013223 -0.977092 0.185635 11 1 0 -6.966834 -0.545941 0.484599 12 6 0 -4.817448 -0.374596 0.603887 13 6 0 -2.304003 -2.884818 -0.989568 14 1 0 -1.455569 -2.461983 -0.444015 15 6 0 -2.327362 -4.388244 -0.640754 16 1 0 -2.578862 -4.541483 0.415876 17 1 0 -1.336945 -4.819724 -0.831882 18 1 0 -3.060653 -4.928852 -1.252554 19 6 0 -2.044708 -2.695403 -2.498666 20 1 0 -2.827773 -3.201443 -3.079997 21 1 0 -1.070506 -3.123057 -2.772734 22 1 0 -2.050616 -1.634051 -2.775470 23 6 0 -4.887827 0.811754 1.573637 24 1 0 -4.041656 1.474647 1.366474 25 6 0 -6.156641 1.681228 1.469085 26 1 0 -6.348648 1.995224 0.435871 27 1 0 -6.028231 2.579917 2.086222 28 1 0 -7.041948 1.148616 1.840713 29 6 0 -4.744346 0.286080 3.020812 30 1 0 -5.584148 -0.381692 3.256997 31 1 0 -4.751361 1.121819 3.734045 32 1 0 -3.809417 -0.272651 3.145093 33 6 0 -1.863300 1.784223 0.132991 34 6 0 -2.401353 2.185836 -1.129740 35 6 0 -2.327174 3.539420 -1.504246 36 1 0 -2.763209 3.846004 -2.454482 37 6 0 -1.703971 4.484505 -0.700878 38 1 0 -1.653235 5.527358 -1.015137 39 6 0 -1.125930 4.083939 0.503836 40 1 0 -0.624639 4.825608 1.122550 41 6 0 -1.183884 2.754033 0.937780 42 6 0 -3.073303 1.238744 -2.121787 43 1 0 -2.939834 0.217829 -1.760629 44 6 0 -4.590798 1.505785 -2.201609 45 1 0 -5.055286 1.422077 -1.216270 46 1 0 -5.065314 0.775267 -2.869660 47 1 0 -4.776413 2.514422 -2.595442 48 6 0 -2.458192 1.315884 -3.537051 49 1 0 -2.672833 2.282486 -4.010635 50 1 0 -2.890200 0.526897 -4.166983 51 1 0 -1.369634 1.181628 -3.506800 52 6 0 -0.581957 2.412607 2.303367 53 1 0 -0.357203 1.342418 2.318407 54 6 0 0.742018 3.136436 2.615466 55 1 0 1.456839 3.021936 1.792847 56 1 0 1.186309 2.703803 3.521036 57 1 0 0.589858 4.208364 2.797725 58 6 0 -1.630083 2.675469 3.404571 59 1 0 -1.868514 3.746954 3.454895 60 1 0 -1.242313 2.356395 4.381743 61 1 0 -2.552074 2.120950 3.196899 62 6 0 3.570373 0.948852 0.180705 63 6 0 3.545329 2.165727 -0.549108 64 6 0 4.758828 2.722808 -0.985589 65 1 0 4.740272 3.639640 -1.574231 66 6 0 5.978234 2.127123 -0.684669 67 1 0 6.909438 2.570519 -1.038716 68 6 0 6.003609 0.972114 0.095829 69 1 0 6.965482 0.535143 0.356543 70 6 0 4.820537 0.371105 0.550381 71 6 0 2.267030 2.911870 -0.928170 72 1 0 1.442159 2.512851 -0.331312 73 6 0 2.339029 4.420513 -0.607109 74 1 0 2.614466 4.584997 0.441619 75 1 0 1.356939 4.875024 -0.787057 76 1 0 3.076568 4.928026 -1.242216 77 6 0 1.923723 2.700747 -2.418280 78 1 0 2.705427 3.145516 -3.049433 79 1 0 0.964073 3.178265 -2.658458 80 1 0 1.855267 1.633988 -2.664754 81 6 0 4.906083 -0.822644 1.510434 82 1 0 4.043934 -1.473147 1.323839 83 6 0 6.164995 -1.704594 1.371878 84 1 0 6.325126 -2.029420 0.336757 85 1 0 6.051408 -2.596242 2.001679 86 1 0 7.064380 -1.172568 1.709559 87 6 0 4.815004 -0.306232 2.965827 88 1 0 5.658869 0.366584 3.171667 89 1 0 4.857673 -1.147095 3.671633 90 1 0 3.882018 0.244176 3.132343 91 6 0 1.853322 -1.778384 0.124591 92 6 0 2.342116 -2.168470 -1.164203 93 6 0 2.204268 -3.508729 -1.570253 94 1 0 2.591522 -3.804802 -2.544451 95 6 0 1.571447 -4.450182 -0.770317 96 1 0 1.469600 -5.481514 -1.109139 97 6 0 1.059758 -4.065365 0.469474 98 1 0 0.568539 -4.809746 1.092936 99 6 0 1.190045 -2.753887 0.939718 100 6 0 3.032597 -1.218920 -2.144832 101 1 0 2.919563 -0.199472 -1.773437 102 6 0 4.544876 -1.517207 -2.209368 103 1 0 4.996225 -1.445643 -1.216969 104 1 0 5.042633 -0.795572 -2.869819 105 1 0 4.713757 -2.529495 -2.601717 106 6 0 2.435846 -1.267676 -3.569496 107 1 0 2.596838 -2.248322 -4.035912 108 1 0 2.926164 -0.511158 -4.196534 109 1 0 1.357805 -1.064234 -3.558789 110 6 0 0.703330 -2.439765 2.355298 111 1 0 0.507931 -1.365711 2.413877 112 6 0 -0.614196 -3.130580 2.752859 113 1 0 -1.391659 -2.961761 1.999301 114 1 0 -0.963536 -2.713911 3.705920 115 1 0 -0.486370 -4.213017 2.887040 116 6 0 1.824592 -2.758905 3.365575 117 1 0 2.058201 -3.832554 3.348158 118 1 0 1.508271 -2.485725 4.381629 119 1 0 2.732831 -2.197473 3.120540 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0760566 0.0449155 0.0390418 Leave Link 202 at Wed Mar 8 20:19:50 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9616.4970281778 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= -0.3526804048 Hartrees. Nuclear repulsion after empirical dispersion term = 9616.1443477731 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 20:19:50 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135865 LenP2D= 282329. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 4.00D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.04D-06 EigRej= 9.75D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.6849614832 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= 1552 1553 1553 1553 1553 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 20:29:27 2017, MaxMem= 2147483648 cpu: 3157.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 20:29:28 2017, MaxMem= 2147483648 cpu: 4.6 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999934 -0.010600 -0.004408 -0.000626 Ang= -1.32 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.78495186423 Leave Link 401 at Wed Mar 8 20:30:12 2017, MaxMem= 2147483648 cpu: 246.8 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.63400586644 DIIS: error= 1.55D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.63400586644 IErMin= 1 ErrMin= 1.55D-03 ErrMax= 1.55D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.54D-02 BMatP= 1.54D-02 IDIUse=3 WtCom= 9.85D-01 WtEn= 1.55D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.447 Goal= None Shift= 0.000 GapD= 0.447 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.56D-04 MaxDP=1.69D-02 OVMax= 2.38D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.56D-04 CP: 1.00D+00 E= -6346.65887424112 Delta-E= -0.024868374672 Rises=F Damp=F DIIS: error= 2.34D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.65887424112 IErMin= 2 ErrMin= 2.34D-04 ErrMax= 2.34D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.30D-04 BMatP= 1.54D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.34D-03 Coeff-Com: 0.144D-01 0.986D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.144D-01 0.986D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.88D-05 MaxDP=8.03D-03 DE=-2.49D-02 OVMax= 1.84D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 5.78D-05 CP: 9.99D-01 9.30D-01 E= -6346.65733761210 Delta-E= 0.001536629014 Rises=F Damp=F DIIS: error= 6.98D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.65887424112 IErMin= 2 ErrMin= 2.34D-04 ErrMax= 6.98D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-03 BMatP= 2.30D-04 IDIUse=3 WtCom= 2.75D-01 WtEn= 7.25D-01 Coeff-Com: -0.104D-02 0.726D+00 0.275D+00 Coeff-En: 0.000D+00 0.804D+00 0.196D+00 Coeff: -0.287D-03 0.783D+00 0.218D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.05D-05 MaxDP=4.53D-03 DE= 1.54D-03 OVMax= 1.05D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 8.32D-06 CP: 1.00D+00 9.63D-01 5.00D-01 E= -6346.65909850747 Delta-E= -0.001760895364 Rises=F Damp=F DIIS: error= 8.81D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.65909850747 IErMin= 4 ErrMin= 8.81D-05 ErrMax= 8.81D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.97D-05 BMatP= 2.30D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-02 0.421D+00 0.793D-01 0.501D+00 Coeff: -0.160D-02 0.421D+00 0.793D-01 0.501D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=9.64D-06 MaxDP=1.39D-03 DE=-1.76D-03 OVMax= 2.96D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.58D-06 CP: 1.00D+00 9.74D-01 3.56D-01 6.61D-01 E= -6346.65916474188 Delta-E= -0.000066234412 Rises=F Damp=F DIIS: error= 4.43D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.65916474188 IErMin= 5 ErrMin= 4.43D-05 ErrMax= 4.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.18D-06 BMatP= 5.97D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.935D-03 0.205D+00 0.192D-01 0.355D+00 0.421D+00 Coeff: -0.935D-03 0.205D+00 0.192D-01 0.355D+00 0.421D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.23D-06 MaxDP=2.44D-04 DE=-6.62D-05 OVMax= 8.56D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.66023607530 Delta-E= -0.001071333420 Rises=F Damp=F DIIS: error= 3.65D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66023607530 IErMin= 1 ErrMin= 3.65D-05 ErrMax= 3.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.01D-06 BMatP= 9.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.23D-06 MaxDP=2.44D-04 DE=-1.07D-03 OVMax= 1.52D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -6346.66023977560 Delta-E= -0.000003700303 Rises=F Damp=F DIIS: error= 4.20D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66023977560 IErMin= 1 ErrMin= 3.65D-05 ErrMax= 4.20D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.40D-06 BMatP= 9.01D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.400D+00 0.600D+00 Coeff: 0.400D+00 0.600D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.15D-06 MaxDP=6.34D-04 DE=-3.70D-06 OVMax= 1.43D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.13D-06 CP: 1.00D+00 9.83D-01 E= -6346.66023330541 Delta-E= 0.000006470187 Rises=F Damp=F DIIS: error= 5.96D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66023977560 IErMin= 1 ErrMin= 3.65D-05 ErrMax= 5.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 5.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.244D-01 0.578D+00 0.398D+00 Coeff: 0.244D-01 0.578D+00 0.398D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.61D-06 MaxDP=3.88D-04 DE= 6.47D-06 OVMax= 9.12D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.78D-06 CP: 1.00D+00 9.93D-01 5.40D-01 E= -6346.66024569328 Delta-E= -0.000012387864 Rises=F Damp=F DIIS: error= 1.18D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66024569328 IErMin= 4 ErrMin= 1.18D-05 ErrMax= 1.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.96D-07 BMatP= 5.40D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.438D-02 0.369D+00 0.276D+00 0.360D+00 Coeff: -0.438D-02 0.369D+00 0.276D+00 0.360D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.07D-07 MaxDP=1.33D-04 DE=-1.24D-05 OVMax= 2.20D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.24D-07 CP: 1.00D+00 9.98D-01 5.50D-01 6.89D-01 E= -6346.66024620852 Delta-E= -0.000000515245 Rises=F Damp=F DIIS: error= 4.78D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66024620852 IErMin= 5 ErrMin= 4.78D-06 ErrMax= 4.78D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-08 BMatP= 4.96D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.498D-02 0.205D+00 0.157D+00 0.259D+00 0.384D+00 Coeff: -0.498D-02 0.205D+00 0.157D+00 0.259D+00 0.384D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.67D-07 MaxDP=6.43D-05 DE=-5.15D-07 OVMax= 8.64D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.71D-07 CP: 1.00D+00 9.99D-01 5.21D-01 6.37D-01 6.92D-01 E= -6346.66024626235 Delta-E= -0.000000053826 Rises=F Damp=F DIIS: error= 1.17D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.66024626235 IErMin= 6 ErrMin= 1.17D-06 ErrMax= 1.17D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.27D-09 BMatP= 4.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.251D-02 0.805D-01 0.626D-01 0.116D+00 0.257D+00 0.487D+00 Coeff: -0.251D-02 0.805D-01 0.626D-01 0.116D+00 0.257D+00 0.487D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.40D-08 MaxDP=1.59D-05 DE=-5.38D-08 OVMax= 2.29D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 5.21D-08 CP: 1.00D+00 1.00D+00 5.23D-01 6.21D-01 6.78D-01 CP: 7.75D-01 E= -6346.66024626602 Delta-E= -0.000000003673 Rises=F Damp=F DIIS: error= 4.22D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66024626602 IErMin= 7 ErrMin= 4.22D-07 ErrMax= 4.22D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.34D-10 BMatP= 4.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-02 0.286D-01 0.226D-01 0.451D-01 0.124D+00 0.329D+00 Coeff-Com: 0.452D+00 Coeff: -0.108D-02 0.286D-01 0.226D-01 0.451D-01 0.124D+00 0.329D+00 Coeff: 0.452D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.91D-08 MaxDP=4.90D-06 DE=-3.67D-09 OVMax= 1.29D-05 Cycle 13 Pass 1 IDiag 1: RMSU= 2.26D-08 CP: 1.00D+00 1.00D+00 5.23D-01 6.18D-01 6.88D-01 CP: 7.72D-01 6.79D-01 E= -6346.66024626573 Delta-E= 0.000000000293 Rises=F Damp=F DIIS: error= 1.64D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -6346.66024626602 IErMin= 8 ErrMin= 1.64D-07 ErrMax= 1.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-10 BMatP= 7.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.387D-03 0.846D-02 0.679D-02 0.150D-01 0.499D-01 0.158D+00 Coeff-Com: 0.313D+00 0.449D+00 Coeff: -0.387D-03 0.846D-02 0.679D-02 0.150D-01 0.499D-01 0.158D+00 Coeff: 0.313D+00 0.449D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.24D-08 MaxDP=1.87D-06 DE= 2.93D-10 OVMax= 4.39D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.77D-09 CP: 1.00D+00 1.00D+00 5.24D-01 6.21D-01 6.81D-01 CP: 7.63D-01 7.34D-01 6.98D-01 E= -6346.66024626619 Delta-E= -0.000000000467 Rises=F Damp=F DIIS: error= 7.46D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.66024626619 IErMin= 9 ErrMin= 7.46D-08 ErrMax= 7.46D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.46D-11 BMatP= 1.20D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.144D-03 0.259D-02 0.210D-02 0.522D-02 0.198D-01 0.690D-01 Coeff-Com: 0.157D+00 0.302D+00 0.442D+00 Coeff: -0.144D-03 0.259D-02 0.210D-02 0.522D-02 0.198D-01 0.690D-01 Coeff: 0.157D+00 0.302D+00 0.442D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.78D-09 MaxDP=3.79D-07 DE=-4.67D-10 OVMax= 1.79D-06 SCF Done: E(RB97D) = -6346.66024627 A.U. after 14 cycles NFock= 14 Conv=0.38D-08 -V/T= 2.0027 KE= 6.329793093802D+03 PE=-3.427472772414D+04 EE= 1.198213003630D+04 Leave Link 502 at Wed Mar 8 20:41:43 2017, MaxMem= 2147483648 cpu: 3835.0 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135865 LenP2D= 282329. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 20:41:53 2017, MaxMem= 2147483648 cpu: 55.7 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 20:41:53 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 20:43:35 2017, MaxMem= 2147483648 cpu: 569.8 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 6.69048095D-02-1.83984877D-02-5.14447194D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.001818350 -0.001336702 -0.000007029 2 33 0.000264062 0.000040431 0.002465952 3 33 -0.000147232 0.001314137 -0.000204162 4 6 -0.000421639 -0.000411441 0.000482144 5 6 0.000146211 0.000189758 -0.001376767 6 6 0.000258072 -0.000520433 -0.000256762 7 1 0.000159220 0.000735781 0.000513522 8 6 -0.000313943 -0.000796269 -0.000240794 9 1 0.000311859 0.000763871 0.000105199 10 6 -0.000431421 0.001094216 0.000775201 11 1 0.000442573 0.000734592 -0.000071655 12 6 -0.000474949 -0.000608222 0.000300413 13 6 -0.000549102 0.000047992 0.000677708 14 1 0.000350747 0.000420881 0.000225679 15 6 -0.000523533 0.001070766 -0.000385385 16 1 0.000233969 0.000020047 0.000237013 17 1 -0.000346242 -0.000227384 -0.000092700 18 1 -0.000468524 -0.000488417 0.000213506 19 6 -0.000141931 0.000663002 0.000657222 20 1 -0.000038480 -0.000044697 -0.000281338 21 1 0.000044111 -0.000205368 -0.000195803 22 1 0.000302918 0.000410095 -0.000141168 23 6 0.000419704 -0.000810982 -0.000145459 24 1 0.000381444 0.000832159 -0.000249957 25 6 0.001621110 -0.000662442 -0.000602808 26 1 -0.000445281 -0.000019098 -0.000238968 27 1 0.000103049 -0.000101627 0.000060593 28 1 -0.000183421 -0.000485862 -0.000166526 29 6 0.000183209 0.000066986 -0.000841208 30 1 -0.000101275 -0.000002178 0.000126039 31 1 -0.000003566 0.000252695 0.000258574 32 1 0.000074275 0.000086344 0.000254083 33 6 0.001361234 0.000054226 -0.000054640 34 6 -0.000973206 0.000303196 -0.001249099 35 6 -0.000091273 -0.000505370 -0.000743017 36 1 0.000512604 -0.000159753 0.000560954 37 6 -0.000172404 0.000255400 -0.000251009 38 1 0.000322918 -0.000514554 0.000620851 39 6 0.000292438 0.000559081 0.001165271 40 1 0.000504708 -0.000618223 0.000267573 41 6 -0.000034045 0.001414673 -0.000260724 42 6 -0.000429775 -0.000269930 0.000501735 43 1 0.000296458 -0.000705601 0.000004234 44 6 0.001231101 0.000623721 0.000107021 45 1 -0.000245436 -0.000109328 0.000004281 46 1 -0.000249409 -0.000121494 0.000013359 47 1 -0.000304929 0.000003935 -0.000102850 48 6 -0.000713509 0.000788296 0.001227692 49 1 -0.000031220 0.000166454 -0.000376132 50 1 -0.000119744 -0.000015644 -0.000151388 51 1 0.000140352 -0.000177637 -0.000123051 52 6 -0.001093770 -0.000079716 -0.000609786 53 1 0.000421109 -0.000295607 0.000026978 54 6 -0.000672734 -0.001571451 -0.000628916 55 1 0.000134338 0.000608988 0.000453589 56 1 -0.000132136 -0.000047455 -0.000026640 57 1 -0.000222589 0.000232366 -0.000412756 58 6 0.000745467 -0.000154029 -0.000498654 59 1 -0.000213525 -0.000031113 -0.000037402 60 1 -0.000261286 0.000171977 0.000252101 61 1 -0.000172425 -0.000359372 0.000461922 62 6 0.000643660 -0.000255050 -0.000177490 63 6 0.001000082 0.000292580 -0.000691542 64 6 0.000021338 -0.000086744 -0.000427558 65 1 0.000631313 -0.000390208 0.000811308 66 6 0.000550426 0.000529580 -0.000254888 67 1 -0.000367837 -0.000612129 0.000502087 68 6 0.000418144 -0.000504297 0.001405569 69 1 -0.000191471 -0.000711571 0.000617761 70 6 -0.000638701 0.000697484 0.000068062 71 6 0.000083779 -0.000088385 0.000028094 72 1 -0.000716334 -0.000841549 0.000007156 73 6 0.000521377 -0.001825148 0.000220798 74 1 -0.000013107 0.000225632 0.000090116 75 1 0.000070034 0.000164993 -0.000174036 76 1 -0.000642546 0.000281351 0.000087664 77 6 0.000160104 0.001432107 0.000589464 78 1 0.000071813 -0.000023456 -0.000255863 79 1 -0.000117444 -0.000293370 -0.000036293 80 1 0.000195547 0.000544736 -0.000937809 81 6 0.000891991 0.000864388 -0.000298941 82 1 0.000562071 0.000071516 0.000497608 83 6 -0.002078483 0.000518196 -0.001921209 84 1 0.000467586 -0.000141672 -0.000058413 85 1 -0.000168499 0.000020229 -0.000012858 86 1 0.000215608 0.000175453 -0.000235644 87 6 -0.000346887 -0.000552431 -0.000986511 88 1 0.000080918 -0.000034222 0.000261189 89 1 -0.000179186 0.000016823 0.000395272 90 1 -0.000241993 0.000027273 0.000034793 91 6 0.000068928 -0.000420686 0.000816403 92 6 -0.000830992 -0.000920880 -0.001202668 93 6 -0.000281172 -0.000058731 -0.000810953 94 1 -0.000201561 0.000605103 0.000672032 95 6 0.000413154 -0.000286952 -0.000196545 96 1 -0.000514888 0.000695096 -0.000070320 97 6 0.000861255 0.001129230 0.001577138 98 1 -0.000812517 0.000622326 -0.000299469 99 6 0.000529756 -0.000880646 -0.000184239 100 6 0.001766863 -0.000580428 -0.000012456 101 1 -0.000523216 0.000814281 -0.000191362 102 6 -0.000843043 -0.000644148 0.000764969 103 1 0.000447368 -0.000283513 -0.000714197 104 1 0.000223487 0.000232725 0.000037350 105 1 0.000296505 -0.000055095 -0.000143829 106 6 0.000501342 0.000315415 0.001692432 107 1 0.000004304 -0.000013674 -0.000371467 108 1 0.000096536 0.000044976 0.000048732 109 1 -0.000079701 -0.000248761 0.000001807 110 6 -0.001449473 -0.000849035 -0.000775764 111 1 -0.000532105 0.000756788 0.000008226 112 6 0.001496911 -0.000035484 -0.001253302 113 1 -0.000299735 -0.000477409 -0.000219579 114 1 0.000006064 -0.000227744 0.000273544 115 1 0.000175214 -0.000470482 -0.000027015 116 6 -0.000787392 -0.000336840 -0.000726094 117 1 0.000152085 0.000063844 0.000013187 118 1 0.000203570 0.000126548 0.000234536 119 1 0.000312189 0.000413403 -0.000084837 ------------------------------------------------------------------- Cartesian Forces: Max 0.002465952 RMS 0.000588311 Leave Link 716 at Wed Mar 8 20:43:35 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/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 0.007449363 RMS 0.000866560 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 = .86656D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 23 24 25 DE= 5.20D-04 DEPred=-9.97D-04 R=-5.21D-01 Trust test=-5.21D-01 RLast= 3.27D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 1 0 -1 0 -1 0 ITU= -1 0 0 1 0 Eigenvalues --- 0.00245 0.00278 0.00282 0.00286 0.00309 Eigenvalues --- 0.00315 0.00320 0.00339 0.00387 0.00392 Eigenvalues --- 0.00398 0.00403 0.00406 0.00407 0.00434 Eigenvalues --- 0.00445 0.00451 0.00456 0.00476 0.00494 Eigenvalues --- 0.00512 0.00538 0.00671 0.00821 0.01064 Eigenvalues --- 0.01102 0.01155 0.01232 0.01319 0.01333 Eigenvalues --- 0.01351 0.01373 0.01409 0.01448 0.01479 Eigenvalues --- 0.01693 0.01791 0.01810 0.02038 0.02059 Eigenvalues --- 0.02086 0.02144 0.02263 0.02276 0.02285 Eigenvalues --- 0.02298 0.02329 0.02344 0.02350 0.02356 Eigenvalues --- 0.02369 0.02385 0.02392 0.02398 0.02422 Eigenvalues --- 0.02449 0.02452 0.02477 0.02532 0.02663 Eigenvalues --- 0.02956 0.03635 0.03680 0.03701 0.03754 Eigenvalues --- 0.03818 0.03847 0.03928 0.04007 0.04628 Eigenvalues --- 0.04832 0.04887 0.04954 0.04983 0.04995 Eigenvalues --- 0.05014 0.05052 0.05094 0.05243 0.05320 Eigenvalues --- 0.05358 0.05431 0.05435 0.05454 0.05458 Eigenvalues --- 0.05471 0.05486 0.05502 0.05513 0.05527 Eigenvalues --- 0.05538 0.05548 0.05552 0.05566 0.05578 Eigenvalues --- 0.05638 0.05642 0.05642 0.05647 0.05653 Eigenvalues --- 0.05657 0.05659 0.05663 0.05665 0.05669 Eigenvalues --- 0.05686 0.05688 0.05696 0.05706 0.05711 Eigenvalues --- 0.05720 0.05738 0.05747 0.05769 0.05782 Eigenvalues --- 0.05791 0.05798 0.05875 0.06701 0.06890 Eigenvalues --- 0.08100 0.09078 0.10274 0.10702 0.11717 Eigenvalues --- 0.12642 0.13677 0.14216 0.14504 0.14634 Eigenvalues --- 0.14916 0.15205 0.15708 0.15832 0.15951 Eigenvalues --- 0.15995 0.15996 0.15996 0.15996 0.15998 Eigenvalues --- 0.15998 0.15998 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 --- 0.16003 0.16005 0.16007 0.16012 0.16028 Eigenvalues --- 0.16042 0.16077 0.16090 0.16109 0.16194 Eigenvalues --- 0.16366 0.16508 0.16659 0.16680 0.17030 Eigenvalues --- 0.17101 0.17694 0.17945 0.18194 0.18360 Eigenvalues --- 0.18428 0.18538 0.18620 0.18663 0.19032 Eigenvalues --- 0.19604 0.19953 0.22006 0.22049 0.22097 Eigenvalues --- 0.22189 0.23294 0.23423 0.23449 0.23541 Eigenvalues --- 0.23795 0.24021 0.24749 0.24785 0.24820 Eigenvalues --- 0.24851 0.24890 0.24906 0.24946 0.25566 Eigenvalues --- 0.26487 0.27402 0.28596 0.28763 0.28783 Eigenvalues --- 0.28897 0.28926 0.29031 0.29051 0.29241 Eigenvalues --- 0.29444 0.29536 0.29604 0.29628 0.29693 Eigenvalues --- 0.29713 0.29746 0.29871 0.30002 0.30122 Eigenvalues --- 0.30254 0.30349 0.30526 0.30728 0.31059 Eigenvalues --- 0.32638 0.33504 0.36311 0.37573 0.38708 Eigenvalues --- 0.39448 0.39881 0.40614 0.41316 0.41590 Eigenvalues --- 0.42781 0.43451 0.43866 0.44032 0.44582 Eigenvalues --- 0.45232 0.45845 0.46582 0.46888 0.47175 Eigenvalues --- 0.47478 0.47545 0.47607 0.47676 0.47703 Eigenvalues --- 0.47740 0.47863 0.47879 0.48187 0.48262 Eigenvalues --- 0.48584 0.48700 0.49437 0.50003 0.50062 Eigenvalues --- 0.50363 0.50402 0.50720 0.51096 0.51122 Eigenvalues --- 0.51128 0.51162 0.51188 0.51213 0.51224 Eigenvalues --- 0.51253 0.51270 0.51282 0.51284 0.51291 Eigenvalues --- 0.51293 0.51308 0.51314 0.51320 0.51332 Eigenvalues --- 0.51333 0.51334 0.51338 0.51354 0.51359 Eigenvalues --- 0.51364 0.51376 0.51382 0.51386 0.51401 Eigenvalues --- 0.51411 0.51418 0.51421 0.51428 0.51431 Eigenvalues --- 0.51437 0.51458 0.51468 0.51469 0.51481 Eigenvalues --- 0.51494 0.51507 0.51520 0.51523 0.51546 Eigenvalues --- 0.51580 0.51727 0.51773 0.52510 0.53535 Eigenvalues --- 0.57469 0.57522 0.57579 0.57604 0.57624 Eigenvalues --- 0.57642 0.57715 0.57784 0.57793 0.57837 Eigenvalues --- 0.57889 0.59918 0.64469 0.74752 0.80534 Eigenvalues --- 1.34426 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 RFO step: Lambda=-9.60926430D-04. NNeg= 0 NP= 4 Switch= 2.50D-03 Rises=T DC= -1.75D-04 SmlDif= 1.00D-05 RMS Error= 0.1971720731D-02 NUsed= 4 EDIIS=T EnCoef did 2 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.34640 0.17684 0.17356 0.30320 Iteration 1 RMS(Cart)= 0.09827645 RMS(Int)= 0.00154055 Iteration 2 RMS(Cart)= 0.00335207 RMS(Int)= 0.00002027 Iteration 3 RMS(Cart)= 0.00000496 RMS(Int)= 0.00002008 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002008 ITry= 1 IFail=0 DXMaxC= 4.22D-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 5.12483 0.00109 0.01919 -0.02691 -0.00772 5.11711 R2 5.13233 -0.00078 0.01325 -0.01954 -0.00629 5.12604 R3 3.80158 -0.00200 -0.00320 -0.00598 -0.00918 3.79240 R4 3.86430 -0.00041 0.00448 -0.00852 -0.00404 3.86026 R5 3.79964 0.00064 -0.00001 -0.00292 -0.00293 3.79671 R6 3.86369 0.00103 0.00657 -0.00682 -0.00025 3.86344 R7 2.68322 -0.00235 -0.00245 -0.00140 -0.00386 2.67936 R8 2.69442 -0.00231 -0.00378 0.00138 -0.00238 2.69204 R9 2.65397 -0.00029 0.00019 -0.00057 -0.00040 2.65357 R10 2.89043 -0.00131 -0.00163 0.00028 -0.00135 2.88907 R11 2.05908 -0.00066 -0.00274 0.00239 -0.00035 2.05874 R12 2.62710 0.00053 0.00106 -0.00075 0.00030 2.62740 R13 2.06057 -0.00082 -0.00323 0.00296 -0.00027 2.06030 R14 2.63338 0.00051 0.00135 -0.00148 -0.00013 2.63325 R15 2.05680 -0.00050 -0.00262 0.00234 -0.00027 2.05653 R16 2.65089 -0.00171 -0.00317 0.00163 -0.00152 2.64937 R17 2.89862 -0.00229 -0.00629 0.00437 -0.00192 2.89669 R18 2.06686 0.00057 0.00218 -0.00239 -0.00021 2.06665 R19 2.91686 -0.00081 -0.00405 0.00402 -0.00003 2.91683 R20 2.91563 -0.00013 -0.00391 0.00512 0.00122 2.91684 R21 2.07285 0.00019 0.00050 -0.00091 -0.00041 2.07244 R22 2.07322 -0.00035 0.00071 -0.00183 -0.00112 2.07210 R23 2.07377 0.00051 0.00116 -0.00162 -0.00046 2.07331 R24 2.07630 0.00013 0.00080 -0.00152 -0.00072 2.07558 R25 2.07618 0.00007 0.00109 -0.00189 -0.00080 2.07538 R26 2.07278 0.00019 0.00149 -0.00181 -0.00032 2.07246 R27 2.06867 0.00092 0.00121 -0.00105 0.00015 2.06882 R28 2.91337 -0.00094 -0.00529 0.00542 0.00013 2.91350 R29 2.92220 -0.00012 -0.00345 0.00437 0.00092 2.92312 R30 2.07267 0.00033 0.00051 -0.00073 -0.00022 2.07245 R31 2.07439 -0.00012 0.00101 -0.00205 -0.00104 2.07335 R32 2.07487 0.00033 0.00126 -0.00205 -0.00080 2.07408 R33 2.07609 0.00010 0.00102 -0.00176 -0.00074 2.07536 R34 2.07630 0.00030 0.00125 -0.00168 -0.00043 2.07587 R35 2.07157 0.00012 0.00117 -0.00162 -0.00046 2.07112 R36 2.70256 0.00032 0.00102 -0.00070 0.00033 2.70289 R37 2.70556 -0.00071 -0.00148 0.00000 -0.00148 2.70408 R38 2.65770 -0.00055 -0.00076 0.00012 -0.00063 2.65707 R39 2.88619 -0.00053 0.00109 -0.00162 -0.00053 2.88565 R40 2.05891 -0.00065 -0.00307 0.00284 -0.00023 2.05868 R41 2.62323 0.00040 0.00055 -0.00084 -0.00028 2.62294 R42 2.06047 -0.00086 -0.00312 0.00274 -0.00038 2.06009 R43 2.63610 0.00010 0.00045 -0.00101 -0.00057 2.63553 R44 2.05639 -0.00054 -0.00269 0.00247 -0.00022 2.05617 R45 2.64583 -0.00171 -0.00233 0.00038 -0.00197 2.64386 R46 2.89302 -0.00197 -0.00460 0.00136 -0.00324 2.88978 R47 2.06189 0.00057 0.00175 -0.00143 0.00031 2.06221 R48 2.91562 -0.00055 -0.00415 0.00450 0.00035 2.91597 R49 2.91978 -0.00085 -0.00345 0.00316 -0.00029 2.91950 R50 2.06461 0.00010 -0.00033 -0.00014 -0.00047 2.06413 R51 2.07450 0.00011 0.00096 -0.00170 -0.00074 2.07376 R52 2.07604 0.00024 0.00134 -0.00189 -0.00055 2.07549 R53 2.07412 0.00034 0.00090 -0.00141 -0.00051 2.07360 R54 2.07521 0.00005 0.00116 -0.00205 -0.00089 2.07432 R55 2.07345 0.00005 0.00111 -0.00178 -0.00067 2.07278 R56 2.06668 0.00049 0.00159 -0.00182 -0.00023 2.06644 R57 2.91180 -0.00107 -0.00646 0.00671 0.00024 2.91205 R58 2.91552 0.00006 -0.00255 0.00413 0.00158 2.91710 R59 2.07077 -0.00024 0.00016 -0.00038 -0.00022 2.07055 R60 2.07407 -0.00010 0.00093 -0.00191 -0.00099 2.07309 R61 2.07474 0.00038 0.00135 -0.00211 -0.00076 2.07398 R62 2.07652 0.00014 0.00101 -0.00174 -0.00073 2.07578 R63 2.07615 0.00016 0.00111 -0.00173 -0.00062 2.07554 R64 2.07068 0.00044 0.00094 -0.00092 0.00002 2.07070 R65 2.68184 0.00015 -0.00124 -0.00071 -0.00194 2.67990 R66 2.69468 -0.00104 -0.00330 0.00221 -0.00109 2.69358 R67 2.65467 0.00041 -0.00024 0.00065 0.00041 2.65508 R68 2.88731 0.00059 0.00038 0.00058 0.00096 2.88827 R69 2.05922 -0.00107 -0.00297 0.00251 -0.00046 2.05876 R70 2.62689 0.00014 0.00056 -0.00071 -0.00016 2.62672 R71 2.06066 -0.00087 -0.00335 0.00309 -0.00027 2.06039 R72 2.63470 -0.00075 0.00092 -0.00181 -0.00090 2.63381 R73 2.05635 -0.00020 -0.00271 0.00283 0.00012 2.05646 R74 2.65067 -0.00248 -0.00335 0.00060 -0.00275 2.64791 R75 2.89939 -0.00268 -0.00670 0.00271 -0.00398 2.89541 R76 2.06652 0.00077 0.00258 -0.00274 -0.00016 2.06637 R77 2.91794 -0.00097 -0.00490 0.00470 -0.00020 2.91774 R78 2.91708 -0.00037 -0.00401 0.00467 0.00066 2.91774 R79 2.07246 0.00020 0.00046 -0.00083 -0.00037 2.07209 R80 2.07308 -0.00006 0.00100 -0.00190 -0.00089 2.07218 R81 2.07431 -0.00015 0.00107 -0.00200 -0.00093 2.07338 R82 2.07632 0.00021 0.00102 -0.00185 -0.00083 2.07549 R83 2.07581 0.00018 0.00118 -0.00183 -0.00065 2.07516 R84 2.07303 -0.00047 0.00102 -0.00198 -0.00096 2.07207 R85 2.07119 -0.00020 0.00246 -0.00376 -0.00130 2.06988 R86 2.91649 -0.00159 -0.00780 0.00733 -0.00048 2.91601 R87 2.92337 -0.00031 -0.00232 0.00294 0.00062 2.92398 R88 2.07236 0.00027 0.00118 -0.00169 -0.00051 2.07184 R89 2.07404 -0.00008 0.00081 -0.00176 -0.00095 2.07310 R90 2.07524 0.00024 0.00146 -0.00236 -0.00090 2.07434 R91 2.07626 -0.00003 0.00109 -0.00203 -0.00095 2.07531 R92 2.07615 0.00025 0.00129 -0.00177 -0.00049 2.07566 R93 2.07107 0.00025 0.00090 -0.00103 -0.00013 2.07094 R94 2.70705 0.00122 0.00060 0.00105 0.00166 2.70870 R95 2.70962 -0.00087 -0.00496 0.00412 -0.00083 2.70879 R96 2.65920 -0.00088 -0.00216 0.00153 -0.00064 2.65856 R97 2.89075 -0.00097 -0.00618 0.00478 -0.00140 2.88935 R98 2.05858 -0.00083 -0.00316 0.00262 -0.00054 2.05804 R99 2.62304 -0.00068 0.00065 -0.00173 -0.00109 2.62195 R100 2.06042 -0.00086 -0.00322 0.00290 -0.00032 2.06010 R101 2.63682 -0.00049 -0.00023 -0.00094 -0.00117 2.63565 R102 2.05633 -0.00057 -0.00328 0.00329 0.00000 2.05634 R103 2.64432 -0.00181 -0.00055 -0.00194 -0.00248 2.64184 R104 2.89037 -0.00215 -0.00136 -0.00182 -0.00318 2.88720 R105 2.06144 0.00096 0.00177 -0.00204 -0.00027 2.06117 R106 2.91541 -0.00014 -0.00300 0.00388 0.00088 2.91629 R107 2.92032 -0.00129 -0.00616 0.00526 -0.00090 2.91942 R108 2.06464 -0.00061 -0.00042 -0.00075 -0.00117 2.06347 R109 2.07415 0.00012 0.00079 -0.00144 -0.00065 2.07351 R110 2.07628 0.00024 0.00144 -0.00216 -0.00072 2.07556 R111 2.07451 0.00006 0.00124 -0.00213 -0.00089 2.07362 R112 2.07518 -0.00001 0.00101 -0.00196 -0.00095 2.07423 R113 2.07326 0.00017 0.00145 -0.00195 -0.00050 2.07276 R114 2.06595 0.00089 0.00173 -0.00137 0.00036 2.06631 R115 2.90990 -0.00043 -0.00512 0.00682 0.00170 2.91160 R116 2.91517 -0.00029 -0.00171 0.00319 0.00149 2.91665 R117 2.07078 0.00055 0.00060 -0.00099 -0.00038 2.07040 R118 2.07352 0.00010 0.00117 -0.00192 -0.00076 2.07276 R119 2.07527 0.00041 0.00095 -0.00146 -0.00051 2.07476 R120 2.07664 0.00007 0.00087 -0.00167 -0.00080 2.07583 R121 2.07616 0.00015 0.00109 -0.00174 -0.00065 2.07551 R122 2.07022 0.00050 0.00156 -0.00128 0.00028 2.07050 A1 1.53264 -0.00745 -0.02363 0.00978 -0.01385 1.51879 A2 1.94075 -0.00217 -0.00160 0.00106 -0.00052 1.94023 A3 1.26350 0.00089 -0.00036 0.00173 0.00138 1.26488 A4 1.83466 -0.00123 -0.00966 -0.00017 -0.00983 1.82483 A5 1.91940 0.00618 0.00273 0.00789 0.01062 1.93002 A6 1.24121 0.00096 0.00041 0.00133 0.00172 1.24293 A7 1.83739 0.00036 0.00012 0.00349 0.00361 1.84100 A8 2.12215 -0.00091 0.00020 -0.00023 -0.00010 2.12205 A9 2.06577 0.00014 -0.00031 -0.00028 -0.00066 2.06511 A10 2.08717 0.00083 0.00075 0.00237 0.00308 2.09025 A11 2.07817 -0.00012 -0.00087 -0.00028 -0.00112 2.07704 A12 2.16333 -0.00083 -0.00103 -0.00208 -0.00306 2.16026 A13 2.04125 0.00096 0.00213 0.00216 0.00434 2.04559 A14 2.08070 -0.00028 -0.00176 0.00089 -0.00084 2.07986 A15 2.11847 -0.00042 -0.00014 -0.00003 -0.00017 2.11830 A16 2.08401 0.00070 0.00187 -0.00089 0.00102 2.08502 A17 2.09947 0.00028 0.00074 -0.00056 0.00018 2.09965 A18 2.08462 -0.00035 -0.00062 0.00098 0.00036 2.08497 A19 2.09898 0.00007 -0.00023 -0.00021 -0.00044 2.09853 A20 2.07558 0.00095 0.00386 -0.00229 0.00157 2.07714 A21 2.11918 -0.00048 -0.00154 0.00075 -0.00075 2.11843 A22 2.08842 -0.00048 -0.00233 0.00153 -0.00081 2.08761 A23 2.07522 0.00055 0.00233 -0.00266 -0.00033 2.07490 A24 2.13218 -0.00027 -0.00080 0.00015 -0.00070 2.13148 A25 2.07325 -0.00024 -0.00155 0.00362 0.00201 2.07526 A26 1.89370 0.00057 0.00288 -0.00055 0.00233 1.89603 A27 1.97037 -0.00140 -0.00482 0.00134 -0.00348 1.96690 A28 1.93851 0.00036 0.00239 -0.00323 -0.00085 1.93767 A29 1.84998 0.00015 -0.00164 0.00356 0.00193 1.85191 A30 1.88604 -0.00068 -0.00143 -0.00249 -0.00392 1.88212 A31 1.92107 0.00100 0.00255 0.00147 0.00401 1.92508 A32 1.93609 0.00020 0.00095 -0.00102 -0.00007 1.93603 A33 1.90714 0.00007 0.00279 -0.00282 -0.00001 1.90713 A34 1.94331 0.00000 0.00509 -0.00672 -0.00162 1.94168 A35 1.89637 -0.00012 -0.00340 0.00428 0.00088 1.89726 A36 1.89126 -0.00019 -0.00374 0.00329 -0.00045 1.89081 A37 1.88848 0.00002 -0.00205 0.00340 0.00136 1.88984 A38 1.91898 0.00035 0.00509 -0.00430 0.00080 1.91978 A39 1.92327 0.00019 0.00297 -0.00325 -0.00027 1.92301 A40 1.94413 -0.00002 0.00048 -0.00207 -0.00159 1.94254 A41 1.89726 -0.00027 -0.00226 0.00216 -0.00008 1.89718 A42 1.88420 -0.00004 -0.00309 0.00477 0.00168 1.88588 A43 1.89491 -0.00022 -0.00353 0.00303 -0.00050 1.89441 A44 1.88940 0.00050 0.00325 -0.00270 0.00056 1.88996 A45 2.01649 -0.00202 -0.00316 -0.00288 -0.00604 2.01045 A46 1.90127 0.00082 0.00099 0.00097 0.00196 1.90322 A47 1.85648 0.00038 -0.00253 0.00425 0.00171 1.85819 A48 1.88729 -0.00065 -0.00334 0.00238 -0.00096 1.88633 A49 1.90874 0.00098 0.00455 -0.00163 0.00292 1.91166 A50 1.94917 0.00051 0.00511 -0.00552 -0.00039 1.94878 A51 1.90426 -0.00017 -0.00102 0.00075 -0.00028 1.90399 A52 1.94665 0.00004 0.00582 -0.00665 -0.00081 1.94584 A53 1.89200 -0.00013 -0.00364 0.00465 0.00101 1.89300 A54 1.89290 -0.00037 -0.00201 0.00032 -0.00165 1.89124 A55 1.87671 0.00010 -0.00497 0.00725 0.00228 1.87900 A56 1.91441 0.00003 0.00310 -0.00327 -0.00016 1.91425 A57 1.92659 0.00017 0.00347 -0.00415 -0.00067 1.92592 A58 1.93745 0.00030 -0.00038 0.00106 0.00067 1.93813 A59 1.89431 -0.00014 -0.00281 0.00331 0.00051 1.89482 A60 1.89417 -0.00012 -0.00206 0.00272 0.00065 1.89482 A61 1.89604 -0.00027 -0.00153 0.00055 -0.00099 1.89505 A62 2.18891 0.00145 0.00155 0.00027 0.00179 2.19070 A63 2.01564 -0.00117 0.00046 -0.00176 -0.00133 2.01431 A64 2.07674 -0.00022 -0.00117 0.00191 0.00076 2.07750 A65 2.07779 -0.00021 0.00023 -0.00143 -0.00117 2.07662 A66 2.17110 0.00077 0.00110 0.00104 0.00208 2.17318 A67 2.03427 -0.00056 -0.00134 0.00030 -0.00110 2.03318 A68 2.07369 -0.00036 -0.00172 0.00091 -0.00082 2.07287 A69 2.12331 -0.00010 0.00009 -0.00002 0.00011 2.12342 A70 2.08614 0.00046 0.00165 -0.00088 0.00075 2.08689 A71 2.10047 0.00006 0.00031 -0.00023 0.00007 2.10054 A72 2.08327 0.00011 0.00020 0.00049 0.00070 2.08397 A73 2.09933 -0.00016 -0.00047 -0.00024 -0.00072 2.09862 A74 2.07853 0.00085 0.00342 -0.00233 0.00109 2.07962 A75 2.12148 -0.00045 -0.00138 0.00059 -0.00080 2.12068 A76 2.08315 -0.00041 -0.00206 0.00179 -0.00027 2.08288 A77 2.08155 0.00091 0.00275 -0.00213 0.00066 2.08221 A78 2.13758 -0.00015 0.00149 -0.00319 -0.00166 2.13592 A79 2.06238 -0.00079 -0.00506 0.00619 0.00116 2.06355 A80 1.88746 0.00058 0.00624 -0.00238 0.00385 1.89131 A81 1.93799 -0.00016 -0.00076 -0.00128 -0.00201 1.93598 A82 1.97019 -0.00060 -0.00349 0.00160 -0.00189 1.96830 A83 1.87484 -0.00018 0.00127 -0.00129 -0.00001 1.87483 A84 1.87675 0.00009 0.00063 -0.00027 0.00035 1.87710 A85 1.91296 0.00030 -0.00349 0.00341 -0.00007 1.91290 A86 1.93717 0.00026 0.00333 -0.00340 -0.00007 1.93710 A87 1.91925 0.00027 0.00213 -0.00187 0.00026 1.91951 A88 1.92158 0.00019 0.00289 -0.00335 -0.00045 1.92113 A89 1.89028 -0.00027 -0.00350 0.00365 0.00016 1.89044 A90 1.89845 -0.00024 -0.00133 0.00081 -0.00051 1.89794 A91 1.89629 -0.00023 -0.00384 0.00447 0.00063 1.89692 A92 1.94050 0.00027 0.00428 -0.00368 0.00060 1.94111 A93 1.91022 0.00001 0.00106 -0.00186 -0.00080 1.90943 A94 1.94293 0.00018 0.00464 -0.00583 -0.00118 1.94175 A95 1.88419 -0.00018 -0.00443 0.00520 0.00077 1.88496 A96 1.88985 -0.00018 -0.00287 0.00305 0.00020 1.89005 A97 1.89462 -0.00013 -0.00322 0.00368 0.00047 1.89509 A98 1.88737 0.00035 0.00216 -0.00179 0.00037 1.88774 A99 1.99736 -0.00065 -0.00263 -0.00259 -0.00522 1.99215 A100 1.90876 0.00008 0.00067 -0.00088 -0.00021 1.90855 A101 1.85492 0.00026 -0.00201 0.00459 0.00258 1.85750 A102 1.87185 -0.00024 -0.00036 0.00218 0.00182 1.87366 A103 1.93813 0.00022 0.00222 -0.00106 0.00114 1.93927 A104 1.93839 0.00105 0.00431 -0.00333 0.00100 1.93939 A105 1.90686 -0.00025 -0.00094 0.00036 -0.00059 1.90627 A106 1.95323 -0.00019 0.00598 -0.00760 -0.00159 1.95164 A107 1.89035 -0.00035 -0.00388 0.00512 0.00124 1.89159 A108 1.89341 -0.00044 -0.00292 0.00155 -0.00134 1.89207 A109 1.87967 0.00015 -0.00316 0.00454 0.00138 1.88105 A110 1.92435 -0.00002 0.00244 -0.00319 -0.00075 1.92360 A111 1.92365 0.00038 0.00371 -0.00318 0.00053 1.92418 A112 1.92850 0.00037 0.00227 -0.00176 0.00052 1.92902 A113 1.89552 -0.00021 -0.00309 0.00307 -0.00001 1.89551 A114 1.89607 -0.00016 -0.00340 0.00376 0.00036 1.89643 A115 1.89502 -0.00037 -0.00222 0.00155 -0.00066 1.89436 A116 2.11960 0.00280 -0.00077 0.00118 0.00031 2.11991 A117 2.06731 -0.00204 0.00265 -0.00539 -0.00283 2.06448 A118 2.09001 -0.00091 -0.00161 0.00133 -0.00034 2.08968 A119 2.07667 -0.00057 0.00074 -0.00185 -0.00109 2.07558 A120 2.16649 0.00001 -0.00166 -0.00117 -0.00283 2.16366 A121 2.03977 0.00056 0.00104 0.00297 0.00401 2.04378 A122 2.07920 -0.00001 -0.00149 0.00165 0.00016 2.07937 A123 2.11831 0.00042 -0.00036 0.00126 0.00091 2.11922 A124 2.08567 -0.00042 0.00184 -0.00292 -0.00107 2.08460 A125 2.09969 0.00030 0.00082 -0.00029 0.00054 2.10022 A126 2.08535 -0.00042 -0.00100 0.00062 -0.00039 2.08496 A127 2.09794 0.00012 0.00014 -0.00020 -0.00006 2.09788 A128 2.07473 0.00112 0.00341 -0.00028 0.00313 2.07787 A129 2.11884 -0.00033 -0.00089 -0.00024 -0.00112 2.11772 A130 2.08960 -0.00079 -0.00253 0.00052 -0.00200 2.08760 A131 2.07356 0.00185 0.00301 -0.00079 0.00224 2.07580 A132 2.12508 0.00195 0.00120 0.00132 0.00252 2.12760 A133 2.08188 -0.00381 -0.00370 -0.00079 -0.00449 2.07739 A134 1.89387 -0.00005 0.00526 -0.00340 0.00187 1.89574 A135 1.96767 0.00124 -0.00269 0.00207 -0.00063 1.96704 A136 1.93774 -0.00048 0.00376 -0.00416 -0.00039 1.93735 A137 1.85270 -0.00041 -0.00463 0.00384 -0.00080 1.85190 A138 1.88515 0.00082 -0.00039 -0.00076 -0.00112 1.88404 A139 1.92273 -0.00110 -0.00150 0.00254 0.00104 1.92377 A140 1.93593 0.00004 0.00187 -0.00187 0.00000 1.93594 A141 1.90598 0.00001 0.00306 -0.00270 0.00036 1.90635 A142 1.94202 0.00089 0.00467 -0.00523 -0.00055 1.94147 A143 1.89606 -0.00007 -0.00279 0.00314 0.00036 1.89642 A144 1.89145 -0.00037 -0.00331 0.00313 -0.00017 1.89128 A145 1.89130 -0.00053 -0.00390 0.00390 0.00001 1.89131 A146 1.91869 -0.00004 0.00491 -0.00499 -0.00007 1.91862 A147 1.92400 0.00009 0.00094 -0.00113 -0.00019 1.92381 A148 1.94310 0.00096 0.00373 -0.00472 -0.00098 1.94212 A149 1.89650 -0.00008 -0.00263 0.00319 0.00056 1.89706 A150 1.88491 -0.00065 -0.00451 0.00571 0.00121 1.88612 A151 1.89556 -0.00032 -0.00283 0.00235 -0.00048 1.89509 A152 1.88745 0.00107 0.00260 0.00013 0.00276 1.89021 A153 2.01964 -0.00242 -0.00588 -0.00140 -0.00726 2.01238 A154 1.90252 0.00012 0.00459 -0.00629 -0.00170 1.90082 A155 1.86210 0.00010 -0.00404 0.00697 0.00293 1.86503 A156 1.88807 -0.00088 -0.00042 -0.00195 -0.00237 1.88570 A157 1.89996 0.00203 0.00317 0.00270 0.00585 1.90580 A158 1.95316 0.00057 0.00479 -0.00361 0.00120 1.95436 A159 1.90532 -0.00034 -0.00077 -0.00044 -0.00121 1.90411 A160 1.94292 0.00012 0.00481 -0.00635 -0.00153 1.94139 A161 1.89243 -0.00013 -0.00197 0.00210 0.00013 1.89255 A162 1.89036 -0.00034 -0.00298 0.00203 -0.00092 1.88944 A163 1.87747 0.00010 -0.00447 0.00691 0.00244 1.87991 A164 1.91289 0.00022 0.00043 0.00053 0.00096 1.91384 A165 1.92476 0.00039 0.00350 -0.00331 0.00020 1.92496 A166 1.93982 -0.00009 0.00477 -0.00727 -0.00249 1.93734 A167 1.89494 -0.00026 -0.00400 0.00507 0.00106 1.89600 A168 1.89424 -0.00006 -0.00226 0.00328 0.00103 1.89527 A169 1.89634 -0.00022 -0.00280 0.00209 -0.00069 1.89565 A170 2.19526 0.00129 -0.00050 0.00537 0.00483 2.20010 A171 2.00902 0.00004 0.00246 -0.00495 -0.00252 2.00650 A172 2.07605 -0.00131 -0.00167 -0.00052 -0.00205 2.07400 A173 2.07778 0.00022 0.00135 -0.00159 -0.00019 2.07758 A174 2.16726 0.00194 0.00103 0.00180 0.00275 2.17001 A175 2.03807 -0.00217 -0.00264 -0.00038 -0.00310 2.03496 A176 2.07383 -0.00034 -0.00274 0.00248 -0.00024 2.07360 A177 2.12276 0.00020 -0.00009 0.00081 0.00084 2.12360 A178 2.08646 0.00015 0.00289 -0.00344 -0.00053 2.08593 A179 2.10024 0.00017 0.00070 -0.00027 0.00039 2.10063 A180 2.08540 -0.00035 -0.00141 0.00078 -0.00055 2.08484 A181 2.09754 0.00018 0.00069 -0.00049 0.00016 2.09770 A182 2.07826 0.00070 0.00262 -0.00070 0.00194 2.08020 A183 2.12107 0.00017 -0.00014 -0.00005 -0.00001 2.12106 A184 2.08360 -0.00085 -0.00234 0.00057 -0.00175 2.08185 A185 2.08249 0.00106 0.00180 0.00008 0.00200 2.08449 A186 2.13366 0.00199 0.00168 0.00135 0.00298 2.13664 A187 2.06448 -0.00301 -0.00324 -0.00129 -0.00459 2.05989 A188 1.89133 0.00016 0.00340 -0.00254 0.00086 1.89219 A189 1.92757 0.00018 -0.00226 0.00046 -0.00180 1.92577 A190 1.97915 -0.00036 -0.00130 -0.00076 -0.00206 1.97709 A191 1.87182 0.00023 0.00350 -0.00074 0.00275 1.87457 A192 1.87899 0.00012 -0.00507 0.00580 0.00073 1.87973 A193 1.91119 -0.00029 0.00196 -0.00209 -0.00013 1.91106 A194 1.93295 0.00085 0.00510 -0.00409 0.00102 1.93397 A195 1.92047 0.00017 0.00380 -0.00427 -0.00046 1.92001 A196 1.92170 0.00009 0.00054 -0.00080 -0.00026 1.92143 A197 1.89247 -0.00050 -0.00314 0.00244 -0.00068 1.89179 A198 1.89780 -0.00042 -0.00443 0.00466 0.00023 1.89803 A199 1.89776 -0.00022 -0.00220 0.00233 0.00013 1.89789 A200 1.94254 0.00042 0.00563 -0.00499 0.00064 1.94318 A201 1.90948 -0.00024 0.00025 -0.00151 -0.00126 1.90822 A202 1.94399 0.00012 0.00156 -0.00255 -0.00098 1.94301 A203 1.88317 -0.00018 -0.00502 0.00550 0.00047 1.88364 A204 1.89009 -0.00021 -0.00098 0.00107 0.00011 1.89020 A205 1.89290 0.00008 -0.00187 0.00297 0.00110 1.89399 A206 1.88413 0.00090 0.00428 0.00039 0.00468 1.88881 A207 2.00323 -0.00253 -0.00653 -0.00250 -0.00904 1.99419 A208 1.90957 0.00047 0.00069 -0.00402 -0.00335 1.90623 A209 1.84833 0.00072 0.00369 0.00482 0.00851 1.85684 A210 1.87346 -0.00081 -0.00351 0.00453 0.00102 1.87448 A211 1.93907 0.00132 0.00165 -0.00228 -0.00066 1.93841 A212 1.93948 0.00020 0.00293 -0.00268 0.00027 1.93975 A213 1.90318 0.00040 0.00320 -0.00207 0.00114 1.90432 A214 1.95427 -0.00005 0.00284 -0.00471 -0.00187 1.95240 A215 1.88906 -0.00015 -0.00159 0.00222 0.00064 1.88970 A216 1.89490 -0.00025 -0.00317 0.00179 -0.00137 1.89353 A217 1.88097 -0.00017 -0.00464 0.00594 0.00130 1.88227 A218 1.92438 0.00007 0.00257 -0.00353 -0.00096 1.92342 A219 1.92298 0.00039 0.00404 -0.00377 0.00028 1.92326 A220 1.92846 0.00015 0.00062 0.00150 0.00212 1.93058 A221 1.89526 -0.00021 -0.00262 0.00263 0.00003 1.89528 A222 1.89749 -0.00018 -0.00303 0.00188 -0.00114 1.89635 A223 1.89455 -0.00025 -0.00182 0.00145 -0.00036 1.89418 D1 -2.75426 -0.00010 -0.01174 -0.02541 -0.03715 -2.79141 D2 1.78688 0.00040 -0.00138 -0.02553 -0.02691 1.75997 D3 -2.74776 -0.00105 -0.00569 0.00340 -0.00229 -2.75004 D4 1.79184 0.00002 -0.00518 0.00138 -0.00382 1.78802 D5 0.84090 0.00087 0.00571 -0.02829 -0.02257 0.81833 D6 -2.43772 0.00139 0.01133 -0.01246 -0.00113 -2.43886 D7 2.17829 0.00102 0.00180 -0.02627 -0.02446 2.15383 D8 -1.10033 0.00154 0.00742 -0.01044 -0.00303 -1.10336 D9 1.29874 -0.00085 -0.00741 0.00800 0.00058 1.29932 D10 -1.77573 -0.00186 -0.02695 0.00057 -0.02637 -1.80210 D11 -0.58432 0.00100 -0.00805 0.00651 -0.00154 -0.58586 D12 2.62440 -0.00001 -0.02759 -0.00092 -0.02849 2.59591 D13 0.86016 -0.00113 -0.01342 -0.00129 -0.01473 0.84543 D14 -2.40180 -0.00262 -0.01062 -0.02885 -0.03947 -2.44127 D15 2.17030 0.00116 -0.01243 0.00267 -0.00977 2.16053 D16 -1.09167 -0.00034 -0.00963 -0.02489 -0.03451 -1.12617 D17 1.25445 0.00614 0.01309 0.02222 0.03531 1.28976 D18 -1.80473 0.00589 0.00771 0.02376 0.03147 -1.77327 D19 -0.60100 -0.00057 0.01011 0.01448 0.02459 -0.57641 D20 2.62300 -0.00082 0.00474 0.01601 0.02074 2.64375 D21 3.09165 0.00028 0.00740 0.00045 0.00785 3.09949 D22 -0.08304 0.00084 0.02121 -0.00698 0.01424 -0.06880 D23 0.08872 -0.00019 0.00179 -0.01536 -0.01360 0.07513 D24 -3.08597 0.00037 0.01559 -0.02279 -0.00720 -3.09316 D25 -3.08782 -0.00010 0.00224 -0.00902 -0.00678 -3.09461 D26 -0.02365 0.00042 0.00198 0.00805 0.01002 -0.01363 D27 -0.08043 0.00027 0.00771 0.00628 0.01399 -0.06644 D28 2.98374 0.00079 0.00745 0.02335 0.03080 3.01454 D29 3.10031 0.00037 0.00410 0.00047 0.00458 3.10489 D30 -0.03658 0.00002 -0.00658 0.01046 0.00386 -0.03272 D31 -0.01048 -0.00012 -0.00874 0.00746 -0.00126 -0.01174 D32 3.13581 -0.00047 -0.01943 0.01745 -0.00199 3.13382 D33 0.23093 0.00018 -0.00295 0.01536 0.01241 0.24334 D34 2.27606 -0.00010 -0.00598 0.02021 0.01423 2.29029 D35 -1.83969 0.00044 -0.00442 0.02067 0.01626 -1.82344 D36 -2.94312 0.00071 0.01058 0.00803 0.01861 -2.92451 D37 -0.89799 0.00043 0.00755 0.01288 0.02043 -0.87756 D38 1.26945 0.00097 0.00911 0.01334 0.02246 1.29190 D39 3.13417 0.00009 0.00779 -0.01048 -0.00268 3.13149 D40 -0.02430 0.00012 0.00165 0.00395 0.00561 -0.01869 D41 -0.00272 -0.00025 -0.00294 -0.00047 -0.00340 -0.00612 D42 3.12200 -0.00023 -0.00908 0.01396 0.00489 3.12688 D43 -3.10410 -0.00028 0.00211 -0.01348 -0.01135 -3.11544 D44 0.03285 -0.00001 0.00838 -0.01354 -0.00514 0.02771 D45 0.02062 -0.00025 -0.00402 0.00094 -0.00306 0.01756 D46 -3.12562 0.00002 0.00226 0.00088 0.00315 -3.12247 D47 0.01965 -0.00022 -0.01302 0.00826 -0.00475 0.01490 D48 -3.04717 -0.00072 -0.01280 -0.00808 -0.02089 -3.06806 D49 -3.12662 0.00005 -0.00672 0.00819 0.00150 -3.12512 D50 0.08975 -0.00044 -0.00650 -0.00815 -0.01464 0.07511 D51 0.62234 -0.00024 -0.01517 -0.01808 -0.03326 0.58908 D52 2.70117 -0.00069 -0.01807 -0.01646 -0.03454 2.66663 D53 -1.42603 -0.00020 -0.01355 -0.01995 -0.03351 -1.45954 D54 -2.59658 0.00031 -0.01526 -0.00130 -0.01656 -2.61314 D55 -0.51776 -0.00013 -0.01817 0.00032 -0.01784 -0.53560 D56 1.63823 0.00035 -0.01364 -0.00317 -0.01680 1.62142 D57 -0.89684 -0.00010 -0.04349 0.01457 -0.02891 -0.92575 D58 -2.98720 -0.00012 -0.04167 0.01171 -0.02996 -3.01716 D59 1.21093 -0.00020 -0.04414 0.01350 -0.03063 1.18030 D60 1.17392 -0.00008 -0.04370 0.01692 -0.02678 1.14714 D61 -0.91644 -0.00011 -0.04187 0.01406 -0.02783 -0.94427 D62 -3.00150 -0.00018 -0.04434 0.01585 -0.02850 -3.02999 D63 -3.07381 -0.00030 -0.04500 0.01669 -0.02831 -3.10212 D64 1.11901 -0.00033 -0.04318 0.01383 -0.02935 1.08966 D65 -0.96604 -0.00040 -0.04565 0.01562 -0.03002 -0.99607 D66 -1.16829 0.00054 0.03739 -0.01749 0.01991 -1.14838 D67 3.02392 0.00054 0.03506 -0.01540 0.01967 3.04359 D68 0.91967 0.00070 0.03719 -0.01568 0.02152 0.94119 D69 3.03967 0.00005 0.03337 -0.01338 0.01998 3.05964 D70 0.94869 0.00005 0.03103 -0.01130 0.01974 0.96843 D71 -1.15557 0.00021 0.03317 -0.01157 0.02159 -1.13398 D72 1.02688 -0.00028 0.03476 -0.01702 0.01774 1.04462 D73 -1.06409 -0.00028 0.03243 -0.01493 0.01750 -1.04659 D74 3.11484 -0.00011 0.03456 -0.01521 0.01935 3.13419 D75 -0.89367 0.00017 -0.02874 0.01493 -0.01379 -0.90746 D76 -2.98489 0.00013 -0.02673 0.01211 -0.01462 -2.99951 D77 1.22760 0.00009 -0.02348 0.00672 -0.01677 1.21083 D78 1.20320 -0.00016 -0.02838 0.01280 -0.01557 1.18763 D79 -0.88802 -0.00021 -0.02637 0.00998 -0.01640 -0.90441 D80 -2.95872 -0.00025 -0.02312 0.00459 -0.01854 -2.97726 D81 -3.04572 -0.00022 -0.03138 0.01707 -0.01429 -3.06001 D82 1.14624 -0.00026 -0.02937 0.01425 -0.01512 1.13113 D83 -0.92445 -0.00030 -0.02612 0.00886 -0.01727 -0.94172 D84 -1.09436 0.00060 -0.00585 0.00093 -0.00493 -1.09929 D85 3.10230 0.00064 -0.00652 0.00148 -0.00504 3.09727 D86 0.99880 0.00066 -0.00666 0.00286 -0.00379 0.99501 D87 3.13911 -0.00008 -0.00840 0.00228 -0.00613 3.13298 D88 1.05259 -0.00004 -0.00908 0.00284 -0.00624 1.04635 D89 -1.05092 -0.00002 -0.00921 0.00421 -0.00499 -1.05591 D90 1.12447 -0.00070 -0.00598 -0.00319 -0.00918 1.11529 D91 -0.96205 -0.00066 -0.00665 -0.00264 -0.00929 -0.97134 D92 -3.06555 -0.00064 -0.00678 -0.00126 -0.00804 -3.07360 D93 3.13690 -0.00035 -0.00511 -0.01776 -0.02286 3.11404 D94 0.00245 -0.00009 -0.00433 -0.00278 -0.00711 -0.00466 D95 -0.07396 0.00066 0.01510 -0.01022 0.00490 -0.06906 D96 3.07477 0.00091 0.01588 0.00475 0.02066 3.09543 D97 3.13877 0.00049 0.00946 0.01397 0.02342 -3.12100 D98 -0.06618 -0.00006 -0.00413 0.03070 0.02661 -0.03957 D99 0.05970 -0.00052 -0.00879 0.00710 -0.00171 0.05800 D100 3.13794 -0.00107 -0.02239 0.02383 0.00148 3.13942 D101 -3.11191 -0.00016 -0.00705 0.00840 0.00135 -3.11055 D102 0.04018 -0.00033 -0.01120 0.00666 -0.00454 0.03564 D103 0.02310 -0.00039 -0.00775 -0.00540 -0.01313 0.00996 D104 -3.10800 -0.00055 -0.01190 -0.00715 -0.01903 -3.12703 D105 -0.13558 -0.00026 0.00118 -0.02108 -0.01989 -0.15547 D106 1.91726 -0.00022 0.00609 -0.02481 -0.01872 1.89854 D107 -2.20971 -0.00040 -0.00160 -0.02013 -0.02173 -2.23144 D108 3.01299 -0.00001 0.00194 -0.00644 -0.00449 3.00850 D109 -1.21735 0.00002 0.00685 -0.01018 -0.00333 -1.22068 D110 0.93886 -0.00015 -0.00084 -0.00549 -0.00633 0.93253 D111 3.13478 0.00015 0.00389 0.00148 0.00537 3.14015 D112 0.00927 -0.00013 0.00073 0.00012 0.00084 0.01012 D113 0.00376 -0.00001 -0.00028 -0.00029 -0.00057 0.00319 D114 -3.12175 -0.00029 -0.00345 -0.00165 -0.00509 -3.12684 D115 3.12465 0.00027 0.00799 -0.00999 -0.00201 3.12264 D116 -0.02440 0.00025 0.00588 -0.00342 0.00246 -0.02194 D117 -0.00087 -0.00002 0.00482 -0.01135 -0.00653 -0.00740 D118 3.13327 -0.00004 0.00271 -0.00477 -0.00206 3.13120 D119 -0.01063 0.00007 -0.00174 -0.00024 -0.00197 -0.01261 D120 -3.09160 0.00058 0.01097 -0.01592 -0.00493 -3.09653 D121 3.12348 0.00006 -0.00382 0.00634 0.00251 3.12599 D122 0.04252 0.00056 0.00889 -0.00934 -0.00044 0.04207 D123 0.44177 0.00061 -0.00567 0.04078 0.03513 0.47690 D124 2.50513 0.00079 -0.00832 0.04373 0.03542 2.54056 D125 -1.59117 0.00066 -0.00681 0.03966 0.03287 -1.55829 D126 -2.76251 0.00013 -0.01876 0.05705 0.03827 -2.72424 D127 -0.69915 0.00030 -0.02142 0.06000 0.03856 -0.66059 D128 1.48773 0.00017 -0.01991 0.05593 0.03601 1.52375 D129 -0.98763 -0.00038 -0.00765 0.00528 -0.00236 -0.98999 D130 -3.07892 -0.00039 -0.00680 0.00412 -0.00268 -3.08160 D131 1.11539 -0.00039 -0.00521 0.00187 -0.00334 1.11205 D132 1.07287 0.00011 0.00025 0.00091 0.00116 1.07403 D133 -1.01842 0.00011 0.00109 -0.00025 0.00084 -1.01757 D134 -3.10729 0.00011 0.00269 -0.00251 0.00018 -3.10711 D135 3.10693 0.00028 -0.00014 0.00167 0.00153 3.10846 D136 1.01565 0.00028 0.00070 0.00051 0.00121 1.01686 D137 -1.07323 0.00028 0.00230 -0.00174 0.00055 -1.07268 D138 -1.18869 0.00033 0.03083 -0.01222 0.01863 -1.17007 D139 3.01451 0.00037 0.03298 -0.01518 0.01781 3.03232 D140 0.92005 0.00041 0.03334 -0.01485 0.01849 0.93854 D141 3.01415 -0.00009 0.02478 -0.01004 0.01476 3.02890 D142 0.93417 -0.00005 0.02693 -0.01299 0.01393 0.94810 D143 -1.16029 -0.00001 0.02729 -0.01267 0.01462 -1.14568 D144 0.98129 -0.00009 0.02477 -0.01016 0.01461 0.99590 D145 -1.09869 -0.00004 0.02692 -0.01312 0.01379 -1.08490 D146 3.09004 0.00000 0.02728 -0.01280 0.01447 3.10451 D147 -0.88423 -0.00028 -0.03562 0.01823 -0.01738 -0.90161 D148 -2.96837 -0.00034 -0.03288 0.01372 -0.01915 -2.98752 D149 1.23470 -0.00023 -0.03207 0.01258 -0.01949 1.21521 D150 1.19745 -0.00005 -0.03584 0.01761 -0.01823 1.17922 D151 -0.88669 -0.00010 -0.03310 0.01310 -0.02000 -0.90670 D152 -2.96680 0.00000 -0.03229 0.01196 -0.02034 -2.98715 D153 -3.05560 -0.00007 -0.03628 0.02229 -0.01398 -3.06958 D154 1.14344 -0.00012 -0.03354 0.01778 -0.01576 1.12768 D155 -0.93667 -0.00002 -0.03272 0.01663 -0.01610 -0.95277 D156 -1.13112 0.00043 0.03638 -0.00970 0.02667 -1.10445 D157 3.05961 0.00046 0.03628 -0.00946 0.02682 3.08643 D158 0.96512 0.00045 0.03518 -0.00821 0.02697 0.99209 D159 3.10930 0.00010 0.03366 -0.00833 0.02534 3.13464 D160 1.01686 0.00014 0.03357 -0.00808 0.02548 1.04234 D161 -1.07764 0.00012 0.03246 -0.00683 0.02563 -1.05200 D162 1.08961 -0.00019 0.03509 -0.01450 0.02059 1.11020 D163 -1.00283 -0.00016 0.03499 -0.01426 0.02073 -0.98210 D164 -3.09733 -0.00017 0.03389 -0.01301 0.02088 -3.07644 D165 3.10725 -0.00219 0.00551 -0.03342 -0.02793 3.07932 D166 -0.05943 -0.00221 0.01365 -0.03587 -0.02223 -0.08166 D167 0.08756 -0.00061 0.00239 -0.00506 -0.00267 0.08490 D168 -3.07912 -0.00062 0.01054 -0.00751 0.00303 -3.07609 D169 -3.10468 0.00153 -0.00334 0.03109 0.02775 -3.07694 D170 -0.04214 0.00125 0.00474 0.02707 0.03179 -0.01035 D171 -0.08136 0.00032 -0.00052 0.00401 0.00350 -0.07787 D172 2.98118 0.00005 0.00755 0.00000 0.00754 2.98872 D173 3.10679 0.00015 0.00076 0.00233 0.00310 3.10989 D174 -0.03209 0.00036 -0.00325 0.00383 0.00057 -0.03152 D175 -0.01152 0.00017 -0.00678 0.00466 -0.00211 -0.01364 D176 3.13278 0.00038 -0.01080 0.00615 -0.00465 3.12814 D177 0.26091 -0.00129 -0.03476 -0.04575 -0.08053 0.18038 D178 2.30791 -0.00109 -0.03872 -0.04197 -0.08069 2.22722 D179 -1.80828 -0.00198 -0.03984 -0.04026 -0.08009 -1.88837 D180 -2.90529 -0.00132 -0.02677 -0.04821 -0.07499 -2.98028 D181 -0.85829 -0.00112 -0.03073 -0.04443 -0.07515 -0.93344 D182 1.30871 -0.00201 -0.03185 -0.04272 -0.07456 1.23416 D183 3.13362 -0.00014 0.00393 -0.00852 -0.00459 3.12903 D184 -0.02976 0.00001 0.00202 -0.00153 0.00050 -0.02926 D185 -0.00524 0.00007 -0.00010 -0.00703 -0.00713 -0.01237 D186 3.11456 0.00022 -0.00202 -0.00004 -0.00205 3.11251 D187 -3.10202 -0.00014 -0.00178 -0.00159 -0.00338 -3.10540 D188 0.03612 -0.00020 0.00002 0.00048 0.00050 0.03661 D189 0.01780 0.00001 -0.00368 0.00539 0.00171 0.01951 D190 -3.12724 -0.00004 -0.00189 0.00746 0.00558 -3.12166 D191 0.01945 0.00005 -0.00069 -0.00181 -0.00251 0.01694 D192 -3.04509 0.00006 -0.00875 0.00201 -0.00675 -3.05183 D193 -3.12563 0.00000 0.00112 0.00028 0.00140 -3.12423 D194 0.09302 0.00001 -0.00693 0.00410 -0.00284 0.09018 D195 0.62088 0.00037 0.02844 0.01096 0.03938 0.66026 D196 2.70752 -0.00029 0.02136 0.01911 0.04046 2.74798 D197 -1.42803 0.00075 0.02494 0.01665 0.04160 -1.38643 D198 -2.60013 0.00034 0.03680 0.00693 0.04372 -2.55641 D199 -0.51349 -0.00031 0.02972 0.01508 0.04480 -0.46869 D200 1.63415 0.00072 0.03330 0.01262 0.04595 1.68009 D201 -0.93415 -0.00036 -0.01126 0.00504 -0.00622 -0.94037 D202 -3.02328 -0.00030 -0.01093 0.00403 -0.00690 -3.03018 D203 1.17289 -0.00020 -0.01100 0.00419 -0.00681 1.16608 D204 1.13703 0.00002 -0.00928 0.00448 -0.00480 1.13223 D205 -0.95210 0.00007 -0.00896 0.00348 -0.00548 -0.95758 D206 -3.03911 0.00017 -0.00903 0.00364 -0.00539 -3.04450 D207 -3.10940 0.00020 -0.01306 0.00702 -0.00603 -3.11543 D208 1.08466 0.00025 -0.01273 0.00602 -0.00672 1.07794 D209 -1.00236 0.00035 -0.01280 0.00618 -0.00662 -1.00898 D210 -1.12628 -0.00024 -0.01429 -0.00437 -0.01865 -1.14494 D211 3.06660 -0.00018 -0.01474 -0.00444 -0.01918 3.04742 D212 0.96172 -0.00046 -0.01428 -0.00353 -0.01781 0.94391 D213 3.08246 -0.00040 -0.02269 0.00268 -0.02001 3.06245 D214 0.99217 -0.00034 -0.02314 0.00260 -0.02054 0.97162 D215 -1.11272 -0.00062 -0.02268 0.00352 -0.01917 -1.13189 D216 1.06605 0.00021 -0.01615 -0.00284 -0.01899 1.04706 D217 -1.02425 0.00028 -0.01660 -0.00292 -0.01952 -1.04377 D218 -3.12914 -0.00001 -0.01615 -0.00200 -0.01815 3.13590 D219 -0.90863 -0.00006 -0.00435 -0.00652 -0.01086 -0.91948 D220 -3.00360 -0.00003 -0.00442 -0.00656 -0.01097 -3.01457 D221 1.20955 0.00000 -0.00134 -0.01095 -0.01229 1.19726 D222 1.19182 -0.00014 -0.00764 -0.00213 -0.00977 1.18205 D223 -0.90315 -0.00011 -0.00770 -0.00217 -0.00989 -0.91304 D224 -2.97319 -0.00009 -0.00462 -0.00656 -0.01120 -2.98439 D225 -3.05761 -0.00009 -0.00868 0.00066 -0.00801 -3.06561 D226 1.13061 -0.00006 -0.00875 0.00062 -0.00812 1.12249 D227 -0.93943 -0.00004 -0.00567 -0.00377 -0.00944 -0.94887 D228 -1.07255 0.00074 -0.02870 0.01191 -0.01678 -1.08933 D229 3.12543 0.00068 -0.02620 0.00738 -0.01881 3.10662 D230 1.02121 0.00075 -0.02820 0.01174 -0.01645 1.00476 D231 -3.12107 -0.00011 -0.03410 0.01630 -0.01781 -3.13888 D232 1.07692 -0.00017 -0.03160 0.01176 -0.01985 1.05707 D233 -1.02731 -0.00010 -0.03360 0.01612 -0.01748 -1.04479 D234 1.14505 -0.00083 -0.03077 0.00768 -0.02309 1.12196 D235 -0.94015 -0.00089 -0.02826 0.00315 -0.02512 -0.96527 D236 -3.04437 -0.00082 -0.03027 0.00751 -0.02276 -3.06713 D237 -3.09968 -0.00050 -0.00112 -0.00289 -0.00401 -3.10370 D238 0.05581 0.00039 0.00998 0.01149 0.02150 0.07731 D239 -0.04338 -0.00018 0.00463 -0.00466 -0.00003 -0.04341 D240 3.11212 0.00071 0.01574 0.00972 0.02548 3.13760 D241 3.08683 0.00101 0.02480 -0.01959 0.00522 3.09205 D242 -0.13285 0.00154 0.02855 -0.01747 0.01110 -0.12176 D243 0.02163 0.00065 0.01980 -0.01849 0.00132 0.02295 D244 3.08513 0.00118 0.02355 -0.01636 0.00719 3.09233 D245 -3.12474 0.00031 -0.00450 0.01093 0.00647 -3.11827 D246 0.03442 -0.00029 -0.02070 0.02098 0.00026 0.03468 D247 0.00397 -0.00048 -0.01473 -0.00238 -0.01704 -0.01307 D248 -3.12006 -0.00109 -0.03094 0.00767 -0.02325 3.13988 D249 -0.17549 -0.00029 -0.00124 -0.00234 -0.00359 -0.17908 D250 1.87009 0.00019 0.00371 -0.00447 -0.00078 1.86931 D251 -2.26055 -0.00032 0.00362 -0.00742 -0.00381 -2.26436 D252 2.97971 0.00057 0.00956 0.01175 0.02133 3.00105 D253 -1.25789 0.00104 0.01451 0.00962 0.02415 -1.23375 D254 0.89465 0.00053 0.01442 0.00668 0.02111 0.91576 D255 3.13342 0.00011 0.00910 -0.01069 -0.00156 3.13186 D256 -0.00253 0.00032 0.01177 -0.01349 -0.00169 -0.00421 D257 0.00952 -0.00049 -0.00724 -0.00063 -0.00782 0.00170 D258 -3.12643 -0.00029 -0.00457 -0.00343 -0.00794 -3.13437 D259 -3.13727 -0.00070 -0.00538 -0.00254 -0.00786 3.13805 D260 -0.02044 0.00017 0.01388 -0.01092 0.00299 -0.01745 D261 0.00996 -0.00049 -0.00271 -0.00533 -0.00799 0.00197 D262 3.12679 0.00038 0.01655 -0.01371 0.00287 3.12966 D263 0.01045 -0.00067 -0.02955 0.02672 -0.00283 0.00762 D264 -3.05615 -0.00139 -0.03333 0.02456 -0.00877 -3.06492 D265 3.12721 0.00022 -0.01026 0.01829 0.00809 3.13530 D266 0.06061 -0.00050 -0.01403 0.01613 0.00214 0.06275 D267 0.46335 0.00013 0.01043 -0.01534 -0.00492 0.45843 D268 2.51977 0.00012 0.01401 -0.01052 0.00348 2.52325 D269 -1.57015 0.00034 0.01186 -0.01878 -0.00692 -1.57706 D270 -2.75557 0.00082 0.01433 -0.01317 0.00116 -2.75441 D271 -0.69915 0.00081 0.01791 -0.00835 0.00956 -0.68959 D272 1.49412 0.00103 0.01576 -0.01661 -0.00084 1.49328 D273 -0.99259 -0.00027 0.02544 -0.02019 0.00524 -0.98735 D274 -3.08469 -0.00030 0.02358 -0.01786 0.00573 -3.07896 D275 1.10696 -0.00019 0.02355 -0.01754 0.00601 1.11298 D276 1.06501 0.00015 0.03033 -0.02343 0.00690 1.07191 D277 -1.02709 0.00013 0.02847 -0.02109 0.00739 -1.01971 D278 -3.11863 0.00023 0.02844 -0.02077 0.00767 -3.11096 D279 3.09912 0.00027 0.02729 -0.01806 0.00922 3.10834 D280 1.00702 0.00024 0.02543 -0.01572 0.00971 1.01672 D281 -1.08452 0.00035 0.02540 -0.01541 0.00999 -1.07452 D282 -1.13601 -0.00004 -0.01995 0.01303 -0.00692 -1.14292 D283 3.06767 0.00008 -0.01738 0.01029 -0.00709 3.06058 D284 0.97517 0.00006 -0.01619 0.00919 -0.00701 0.96816 D285 3.05508 -0.00010 -0.01997 0.01273 -0.00723 3.04785 D286 0.97557 0.00002 -0.01739 0.00998 -0.00740 0.96817 D287 -1.11693 0.00001 -0.01621 0.00889 -0.00732 -1.12425 D288 1.02551 -0.00028 -0.02234 0.01151 -0.01083 1.01468 D289 -1.05400 -0.00016 -0.01977 0.00876 -0.01101 -1.06501 D290 3.13668 -0.00018 -0.01858 0.00767 -0.01093 3.12576 D291 -0.89455 -0.00007 -0.00168 -0.01963 -0.02130 -0.91586 D292 -2.97543 -0.00026 -0.00357 -0.01942 -0.02298 -2.99841 D293 1.22779 -0.00029 -0.00166 -0.02253 -0.02418 1.20361 D294 1.18202 0.00007 0.00233 -0.01728 -0.01495 1.16706 D295 -0.89886 -0.00012 0.00044 -0.01707 -0.01663 -0.91549 D296 -2.97882 -0.00015 0.00236 -0.02019 -0.01783 -2.99666 D297 -3.07240 0.00020 0.00112 -0.01032 -0.00920 -3.08160 D298 1.12991 0.00000 -0.00077 -0.01011 -0.01088 1.11903 D299 -0.95005 -0.00002 0.00115 -0.01322 -0.01208 -0.96213 D300 -1.10419 0.00101 0.02040 -0.00820 0.01219 -1.09200 D301 3.08727 0.00097 0.01942 -0.00683 0.01259 3.09986 D302 0.99383 0.00093 0.01868 -0.00717 0.01151 1.00533 D303 3.13875 0.00014 0.01692 -0.00905 0.00786 -3.13658 D304 1.04702 0.00011 0.01594 -0.00768 0.00826 1.05529 D305 -1.04642 0.00006 0.01520 -0.00802 0.00718 -1.03924 D306 1.12550 -0.00095 0.01366 -0.01621 -0.00256 1.12294 D307 -0.96622 -0.00099 0.01268 -0.01484 -0.00216 -0.96838 D308 -3.05967 -0.00103 0.01194 -0.01518 -0.00324 -3.06291 Item Value Threshold Converged? Maximum Force 0.007449 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.421951 0.001800 NO RMS Displacement 0.099050 0.001200 NO Predicted change in Energy=-1.258053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 20:44:00 2017, MaxMem= 2147483648 cpu: 127.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 2.12D-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 0.006697 -0.058179 -1.103098 2 33 0 -1.850959 -0.138830 0.865428 3 33 0 1.871122 0.131308 0.858057 4 6 0 -3.574238 -0.926208 0.203766 5 6 0 -3.600152 -2.120705 -0.559661 6 6 0 -4.839671 -2.651591 -0.951519 7 1 0 -4.861686 -3.550047 -1.567281 8 6 0 -6.035839 -2.051870 -0.573872 9 1 0 -6.988302 -2.473569 -0.895834 10 6 0 -6.008077 -0.912860 0.228382 11 1 0 -6.949080 -0.463699 0.539988 12 6 0 -4.796818 -0.337421 0.637384 13 6 0 -2.345130 -2.862702 -1.019755 14 1 0 -1.486324 -2.473832 -0.465459 15 6 0 -2.402128 -4.374852 -0.715432 16 1 0 -2.627630 -4.553186 0.342904 17 1 0 -1.431368 -4.827900 -0.949318 18 1 0 -3.169413 -4.873624 -1.320608 19 6 0 -2.083205 -2.628472 -2.522755 20 1 0 -2.886684 -3.081462 -3.119073 21 1 0 -1.127626 -3.083338 -2.816197 22 1 0 -2.046959 -1.558075 -2.758729 23 6 0 -4.830876 0.856214 1.598501 24 1 0 -3.959648 1.486835 1.394045 25 6 0 -6.068762 1.766361 1.470882 26 1 0 -6.229613 2.087915 0.434799 27 1 0 -5.923945 2.658420 2.093009 28 1 0 -6.977641 1.260329 1.820880 29 6 0 -4.717812 0.337753 3.051484 30 1 0 -5.585583 -0.292510 3.287823 31 1 0 -4.694581 1.179658 3.756723 32 1 0 -3.807265 -0.256891 3.187469 33 6 0 -1.832629 1.760723 0.114271 34 6 0 -2.383667 2.162451 -1.143010 35 6 0 -2.324210 3.518226 -1.510900 36 1 0 -2.770993 3.825107 -2.455895 37 6 0 -1.708529 4.465601 -0.704694 38 1 0 -1.673606 5.511102 -1.011528 39 6 0 -1.122144 4.065952 0.495937 40 1 0 -0.625065 4.808978 1.116215 41 6 0 -1.162024 2.733689 0.921241 42 6 0 -3.071720 1.219140 -2.127157 43 1 0 -2.924348 0.194568 -1.781596 44 6 0 -4.592249 1.478708 -2.167921 45 1 0 -5.032492 1.381761 -1.172988 46 1 0 -5.078762 0.753465 -2.832438 47 1 0 -4.791916 2.490694 -2.545132 48 6 0 -2.490737 1.317209 -3.555321 49 1 0 -2.708532 2.293479 -4.006474 50 1 0 -2.944106 0.542710 -4.187394 51 1 0 -1.403261 1.173995 -3.552892 52 6 0 -0.547553 2.388895 2.278448 53 1 0 -0.275028 1.329917 2.270030 54 6 0 0.741741 3.168099 2.602805 55 1 0 1.466544 3.090051 1.784823 56 1 0 1.197248 2.751204 3.509550 57 1 0 0.540474 4.231104 2.787264 58 6 0 -1.607401 2.582784 3.383898 59 1 0 -1.910786 3.637121 3.438110 60 1 0 -1.198514 2.285242 4.358886 61 1 0 -2.494091 1.973056 3.177210 62 6 0 3.561106 0.954448 0.148835 63 6 0 3.537778 2.143841 -0.623123 64 6 0 4.755867 2.714978 -1.028228 65 1 0 4.741595 3.611917 -1.646444 66 6 0 5.975204 2.160180 -0.657388 67 1 0 6.909846 2.611385 -0.991517 68 6 0 5.994489 1.033108 0.162293 69 1 0 6.952915 0.624445 0.476407 70 6 0 4.808000 0.420014 0.586276 71 6 0 2.256342 2.845406 -1.072293 72 1 0 1.408802 2.391183 -0.551674 73 6 0 2.235102 4.343561 -0.699432 74 1 0 2.419814 4.482953 0.372376 75 1 0 1.251476 4.762435 -0.943261 76 1 0 2.996814 4.902747 -1.257031 77 6 0 2.032108 2.669825 -2.589800 78 1 0 2.825089 3.185901 -3.147580 79 1 0 1.062590 3.094733 -2.881978 80 1 0 2.049714 1.611141 -2.874716 81 6 0 4.886301 -0.742493 1.581283 82 1 0 4.075651 -1.443658 1.355510 83 6 0 6.199899 -1.551493 1.548223 84 1 0 6.443320 -1.897492 0.536756 85 1 0 6.097953 -2.428266 2.199654 86 1 0 7.043343 -0.955457 1.920070 87 6 0 4.661978 -0.194829 3.010933 88 1 0 5.460737 0.515060 3.264116 89 1 0 4.678055 -1.015956 3.740286 90 1 0 3.698449 0.321717 3.086950 91 6 0 1.856967 -1.785097 0.146059 92 6 0 2.386916 -2.221557 -1.112211 93 6 0 2.256678 -3.574390 -1.475674 94 1 0 2.680036 -3.906515 -2.422527 95 6 0 1.593711 -4.485655 -0.666252 96 1 0 1.497575 -5.527272 -0.973236 97 6 0 1.044494 -4.057031 0.542013 98 1 0 0.522580 -4.774649 1.171886 99 6 0 1.163357 -2.731346 0.969608 100 6 0 3.141822 -1.319875 -2.089384 101 1 0 3.040401 -0.287027 -1.753800 102 6 0 4.646625 -1.662042 -2.081861 103 1 0 5.058147 -1.579579 -1.073799 104 1 0 5.192170 -0.970478 -2.736141 105 1 0 4.802232 -2.687247 -2.443929 106 6 0 2.602241 -1.399253 -3.534804 107 1 0 2.762944 -2.395057 -3.966826 108 1 0 3.131981 -0.669836 -4.161005 109 1 0 1.528909 -1.176504 -3.572709 110 6 0 0.621174 -2.371639 2.351975 111 1 0 0.424950 -1.296150 2.373036 112 6 0 -0.708248 -3.063207 2.710157 113 1 0 -1.458582 -2.906559 1.927331 114 1 0 -1.093245 -2.638731 3.645409 115 1 0 -0.580169 -4.143479 2.858567 116 6 0 1.702412 -2.664401 3.413758 117 1 0 1.939422 -3.736914 3.428148 118 1 0 1.344648 -2.371452 4.409989 119 1 0 2.619230 -2.105822 3.194893 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763590 0.0448655 0.0392194 Leave Link 202 at Wed Mar 8 20:44:01 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9630.7675923176 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= -0.3533232556 Hartrees. Nuclear repulsion after empirical dispersion term = 9630.4142690619 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 20:44:01 2017, MaxMem= 2147483648 cpu: 0.5 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135908 LenP2D= 282541. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.92D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.02D-06 EigRej= 9.92D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.6765787955 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= 1460 1474 1477 1488 1499 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 20:53:45 2017, MaxMem= 2147483648 cpu: 3236.5 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 20:53:46 2017, MaxMem= 2147483648 cpu: 4.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999973 0.006805 0.002715 0.001089 Ang= 0.85 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.78890334259 Leave Link 401 at Wed Mar 8 20:54:32 2017, MaxMem= 2147483648 cpu: 258.8 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.62726340935 DIIS: error= 1.90D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.62726340935 IErMin= 1 ErrMin= 1.90D-03 ErrMax= 1.90D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.97D-02 BMatP= 1.97D-02 IDIUse=3 WtCom= 9.81D-01 WtEn= 1.90D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.447 Goal= None Shift= 0.000 GapD= 0.447 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.61D-04 MaxDP=1.44D-02 OVMax= 2.09D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.61D-04 CP: 1.00D+00 E= -6346.65966548151 Delta-E= -0.032402072160 Rises=F Damp=F DIIS: error= 1.81D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.65966548151 IErMin= 2 ErrMin= 1.81D-04 ErrMax= 1.81D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.39D-04 BMatP= 1.97D-02 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.81D-03 Coeff-Com: 0.107D-01 0.989D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.107D-01 0.989D+00 Gap= 0.075 Goal= None Shift= 0.000 RMSDP=6.30D-05 MaxDP=1.09D-02 DE=-3.24D-02 OVMax= 2.01D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 6.22D-05 CP: 1.00D+00 9.39D-01 E= -6346.65809657995 Delta-E= 0.001568901562 Rises=F Damp=F DIIS: error= 5.13D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.65966548151 IErMin= 2 ErrMin= 1.81D-04 ErrMax= 5.13D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.49D-03 BMatP= 2.39D-04 IDIUse=3 WtCom= 3.06D-01 WtEn= 6.94D-01 Coeff-Com: -0.188D-02 0.724D+00 0.278D+00 Coeff-En: 0.000D+00 0.805D+00 0.195D+00 Coeff: -0.575D-03 0.780D+00 0.221D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.31D-05 MaxDP=4.73D-03 DE= 1.57D-03 OVMax= 1.13D-02 Cycle 4 Pass 0 IDiag 1: RMSU= 7.80D-06 CP: 1.00D+00 9.70D-01 4.89D-01 E= -6346.65989849418 Delta-E= -0.001801914234 Rises=F Damp=F DIIS: error= 7.59D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.65989849418 IErMin= 4 ErrMin= 7.59D-05 ErrMax= 7.59D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.54D-05 BMatP= 2.39D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-02 0.416D+00 0.842D-01 0.502D+00 Coeff: -0.176D-02 0.416D+00 0.842D-01 0.502D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.08D-05 MaxDP=1.71D-03 DE=-1.80D-03 OVMax= 3.33D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 3.66D-06 CP: 1.00D+00 9.82D-01 3.34D-01 6.72D-01 E= -6346.65995987413 Delta-E= -0.000061379951 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.65995987413 IErMin= 5 ErrMin= 4.41D-05 ErrMax= 4.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.21D-06 BMatP= 5.54D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.903D-03 0.191D+00 0.201D-01 0.355D+00 0.434D+00 Coeff: -0.903D-03 0.191D+00 0.201D-01 0.355D+00 0.434D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=2.96D-04 DE=-6.14D-05 OVMax= 8.92D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.66051252255 Delta-E= -0.000552648422 Rises=F Damp=F DIIS: error= 3.55D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66051252255 IErMin= 1 ErrMin= 3.55D-05 ErrMax= 3.55D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.80D-06 BMatP= 9.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.45D-06 MaxDP=2.96D-04 DE=-5.53D-04 OVMax= 1.25D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.54D-05 CP: 1.00D+00 E= -6346.66051489369 Delta-E= -0.000002371142 Rises=F Damp=F DIIS: error= 4.41D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66051489369 IErMin= 1 ErrMin= 3.55D-05 ErrMax= 4.41D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.44D-06 BMatP= 9.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.447D+00 0.553D+00 Coeff: 0.447D+00 0.553D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.42D-06 MaxDP=5.63D-04 DE=-2.37D-06 OVMax= 1.56D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.41D-06 CP: 1.00D+00 9.96D-01 E= -6346.66050955924 Delta-E= 0.000005334459 Rises=F Damp=F DIIS: error= 5.87D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66051489369 IErMin= 1 ErrMin= 3.55D-05 ErrMax= 5.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-05 BMatP= 7.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.203D-01 0.552D+00 0.428D+00 Coeff: 0.203D-01 0.552D+00 0.428D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.75D-06 MaxDP=3.62D-04 DE= 5.33D-06 OVMax= 9.64D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.42D-06 CP: 1.00D+00 1.01D+00 4.73D-01 E= -6346.66052311223 Delta-E= -0.000013552994 Rises=F Damp=F DIIS: error= 1.11D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66052311223 IErMin= 4 ErrMin= 1.11D-05 ErrMax= 1.11D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.71D-07 BMatP= 7.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.627D-02 0.359D+00 0.299D+00 0.348D+00 Coeff: -0.627D-02 0.359D+00 0.299D+00 0.348D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.20D-07 MaxDP=9.84D-05 DE=-1.36D-05 OVMax= 2.78D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 4.81D-07 CP: 1.00D+00 1.01D+00 4.90D-01 6.31D-01 E= -6346.66052372230 Delta-E= -0.000000610069 Rises=F Damp=F DIIS: error= 3.23D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66052372230 IErMin= 5 ErrMin= 3.23D-06 ErrMax= 3.23D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.66D-08 BMatP= 5.71D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.585D-02 0.195D+00 0.166D+00 0.245D+00 0.400D+00 Coeff: -0.585D-02 0.195D+00 0.166D+00 0.245D+00 0.400D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.32D-07 MaxDP=3.41D-05 DE=-6.10D-07 OVMax= 6.83D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.41D-07 CP: 1.00D+00 1.01D+00 4.81D-01 6.34D-01 6.29D-01 E= -6346.66052377269 Delta-E= -0.000000050388 Rises=F Damp=F DIIS: error= 1.26D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.66052377269 IErMin= 6 ErrMin= 1.26D-06 ErrMax= 1.26D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.06D-09 BMatP= 4.66D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.286D-02 0.768D-01 0.666D-01 0.111D+00 0.273D+00 0.476D+00 Coeff: -0.286D-02 0.768D-01 0.666D-01 0.111D+00 0.273D+00 0.476D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.79D-08 MaxDP=1.50D-05 DE=-5.04D-08 OVMax= 2.48D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 6.08D-08 CP: 1.00D+00 1.01D+00 4.83D-01 6.06D-01 6.20D-01 CP: 8.49D-01 E= -6346.66052377694 Delta-E= -0.000000004251 Rises=F Damp=F DIIS: error= 6.80D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66052377694 IErMin= 7 ErrMin= 6.80D-07 ErrMax= 6.80D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-09 BMatP= 5.06D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-02 0.271D-01 0.239D-01 0.439D-01 0.137D+00 0.346D+00 Coeff-Com: 0.424D+00 Coeff: -0.122D-02 0.271D-01 0.239D-01 0.439D-01 0.137D+00 0.346D+00 Coeff: 0.424D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.94D-08 MaxDP=3.73D-06 DE=-4.25D-09 OVMax= 9.80D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 2.30D-08 CP: 1.00D+00 1.01D+00 4.83D-01 6.06D-01 6.34D-01 CP: 8.01D-01 7.52D-01 E= -6346.66052377838 Delta-E= -0.000000001441 Rises=F Damp=F DIIS: error= 1.39D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.66052377838 IErMin= 8 ErrMin= 1.39D-07 ErrMax= 1.39D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.74D-11 BMatP= 1.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.359D-03 0.632D-02 0.566D-02 0.119D-01 0.471D-01 0.149D+00 Coeff-Com: 0.258D+00 0.523D+00 Coeff: -0.359D-03 0.632D-02 0.566D-02 0.119D-01 0.471D-01 0.149D+00 Coeff: 0.258D+00 0.523D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.91D-09 MaxDP=1.30D-06 DE=-1.44D-09 OVMax= 2.57D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 6.17D-09 CP: 1.00D+00 1.01D+00 4.83D-01 6.07D-01 6.34D-01 CP: 8.05D-01 7.70D-01 8.22D-01 E= -6346.66052377844 Delta-E= -0.000000000065 Rises=F Damp=F DIIS: error= 8.07D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.66052377844 IErMin= 9 ErrMin= 8.07D-08 ErrMax= 8.07D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-11 BMatP= 7.74D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.133D-03 0.177D-02 0.161D-02 0.398D-02 0.190D-01 0.690D-01 Coeff-Com: 0.136D+00 0.366D+00 0.403D+00 Coeff: -0.133D-03 0.177D-02 0.161D-02 0.398D-02 0.190D-01 0.690D-01 Coeff: 0.136D+00 0.366D+00 0.403D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.31D-09 MaxDP=7.60D-07 DE=-6.55D-11 OVMax= 1.50D-06 SCF Done: E(RB97D) = -6346.66052378 A.U. after 14 cycles NFock= 14 Conv=0.43D-08 -V/T= 2.0027 KE= 6.329875320185D+03 PE=-3.430336283902D+04 EE= 1.199641272599D+04 Leave Link 502 at Wed Mar 8 21:06:10 2017, MaxMem= 2147483648 cpu: 3852.9 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135908 LenP2D= 282541. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 21:06:20 2017, MaxMem= 2147483648 cpu: 56.2 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 21:06:20 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 21:08:03 2017, MaxMem= 2147483648 cpu: 576.3 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-1.17716236D-03-3.76480184D-02-4.78919974D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.001185324 0.000693882 -0.002677167 2 33 -0.000428688 0.000824212 0.001720939 3 33 0.001451389 0.000112056 -0.000639305 4 6 -0.000647359 0.000183378 -0.000605610 5 6 0.000239703 -0.000307437 -0.000250038 6 6 0.000529448 -0.000646894 -0.000411337 7 1 -0.000137973 0.000561145 0.000400926 8 6 -0.000494353 -0.000601591 -0.000479059 9 1 0.000372890 0.000635159 0.000218807 10 6 -0.000462938 0.000663528 0.001073068 11 1 0.000507945 0.000396373 -0.000049094 12 6 0.000022748 -0.000169972 0.000222367 13 6 -0.000428386 -0.000895533 0.000366147 14 1 0.000333880 0.000090430 0.000785130 15 6 -0.000634566 0.001484985 -0.000863964 16 1 0.000101118 0.000076847 0.000309198 17 1 0.000379439 -0.000202759 -0.000076488 18 1 0.000074172 -0.000575934 0.000185505 19 6 -0.000323137 -0.000165413 0.001355329 20 1 -0.000165645 -0.000295193 -0.000304938 21 1 0.000276507 -0.000097814 -0.000477681 22 1 0.000308205 -0.000420826 -0.000295313 23 6 0.000141215 -0.001124990 0.000493391 24 1 0.000101396 0.000182615 -0.000047060 25 6 0.001858152 -0.000504044 -0.000375437 26 1 -0.000562801 0.000190536 -0.000004068 27 1 -0.000180433 0.000126150 0.000119904 28 1 -0.000414979 -0.000283639 0.000197582 29 6 -0.000235820 0.000048291 -0.001329333 30 1 -0.000062818 -0.000169605 0.000294224 31 1 -0.000125749 0.000205433 0.000343613 32 1 0.000422014 -0.000115082 -0.000064285 33 6 0.000203636 -0.000089128 -0.000211755 34 6 -0.001235507 0.000115131 -0.000083779 35 6 -0.000229655 -0.000128742 -0.000893501 36 1 0.000482312 0.000055226 0.000535709 37 6 -0.000602458 0.000088862 -0.000373854 38 1 0.000354212 -0.000447343 0.000428444 39 6 0.000281118 0.000640578 0.000939491 40 1 0.000069407 -0.000811397 -0.000238065 41 6 0.000242731 0.001074364 -0.000559194 42 6 -0.000413249 -0.000108590 0.000108391 43 1 -0.000091777 -0.000201914 0.000252016 44 6 0.001206052 0.000870017 0.000101611 45 1 -0.000034251 -0.000146744 -0.001006337 46 1 -0.000233508 -0.000321250 -0.000051965 47 1 -0.000300828 0.000084874 -0.000377746 48 6 -0.000485636 0.000563860 0.001570612 49 1 -0.000073508 0.000034637 -0.000385828 50 1 -0.000036325 -0.000240224 -0.000317885 51 1 0.000539829 0.000105391 -0.000151382 52 6 -0.001814043 0.000593623 -0.000250702 53 1 0.000056863 0.000159619 0.000090289 54 6 -0.000403888 -0.002175619 0.000045709 55 1 0.000298070 -0.000033969 0.000250746 56 1 0.000064195 0.000025930 0.000170199 57 1 -0.000124422 0.000493832 0.000055466 58 6 0.000876960 -0.000113933 -0.000834108 59 1 -0.000326496 0.000217925 -0.000001700 60 1 -0.000080341 0.000148094 0.000459489 61 1 -0.000091401 0.000189595 0.000348179 62 6 -0.000101331 0.000338535 0.000614918 63 6 0.000132085 0.000083862 -0.000258800 64 6 -0.000549107 0.000181614 -0.000764592 65 1 -0.000157962 -0.000381154 0.000479135 66 6 0.000189373 0.000641278 -0.000683968 67 1 -0.000496521 -0.000348878 0.000527094 68 6 0.000787560 -0.000630690 0.000590471 69 1 -0.000622984 -0.000305832 -0.000139193 70 6 0.000155132 0.000137329 0.000099107 71 6 0.000258478 0.000818154 -0.000584199 72 1 -0.000640641 0.000333867 -0.000005780 73 6 0.001224922 -0.001347879 -0.000161661 74 1 -0.000126159 0.000290774 -0.000238283 75 1 -0.000160791 0.000178820 -0.000007271 76 1 0.000370255 0.000513752 -0.000273106 77 6 -0.000030242 0.000562411 0.001555710 78 1 0.000081902 -0.000182121 -0.000477282 79 1 -0.000217498 -0.000097410 -0.000227356 80 1 0.000011001 -0.000575397 0.000127866 81 6 0.000554412 0.001426452 -0.000291273 82 1 0.000237868 -0.000987830 0.000095927 83 6 -0.002402222 -0.000177178 -0.000605107 84 1 0.000232150 -0.000192408 -0.000412782 85 1 0.000078292 0.000003753 0.000293393 86 1 0.000485869 0.000202293 0.000213767 87 6 0.000574576 -0.000563504 -0.000694715 88 1 0.000210111 0.000281158 0.000154443 89 1 -0.000006507 0.000077444 0.000549903 90 1 -0.000079734 0.000491817 0.000674824 91 6 0.000481551 -0.000495897 0.000291342 92 6 0.000687954 0.000223700 -0.000200450 93 6 -0.000291663 0.000096394 -0.000977106 94 1 -0.000285209 0.000514071 0.000397390 95 6 0.000342655 -0.000941995 0.000198913 96 1 -0.000375990 0.000605476 -0.000050885 97 6 0.000471010 -0.000305674 0.000993429 98 1 0.000029484 0.000461045 -0.000718688 99 6 -0.000224651 -0.000325753 -0.000658633 100 6 0.000175624 -0.000699554 0.000383508 101 1 -0.000528771 0.000242351 -0.000235840 102 6 -0.001533152 -0.000334163 0.000443899 103 1 0.000519907 0.000249859 0.000281572 104 1 0.000220043 0.000249541 -0.000234087 105 1 0.000427710 -0.000141967 -0.000038758 106 6 -0.000165391 0.000587002 0.001901100 107 1 0.000143847 -0.000252316 -0.000278961 108 1 0.000061977 0.000069757 -0.000368820 109 1 -0.000677748 -0.000210814 0.000206515 110 6 -0.000179218 -0.001225209 0.000164582 111 1 -0.000676500 0.000109301 0.000265492 112 6 0.001210907 0.001195272 -0.000928549 113 1 -0.000100003 -0.000744755 -0.000197902 114 1 -0.000249916 -0.000143816 0.000359321 115 1 -0.000091831 -0.000174167 0.000427792 116 6 -0.000961486 -0.000304439 -0.000681002 117 1 0.000285097 -0.000087519 0.000152217 118 1 0.000065496 0.000218716 0.000442410 119 1 0.000127988 0.000251527 -0.000245487 ------------------------------------------------------------------- Cartesian Forces: Max 0.002677167 RMS 0.000573213 Leave Link 716 at Wed Mar 8 21:08:03 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.005196729 RMS 0.000753906 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 = .75391D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 20 22 23 24 25 26 DE= -2.78D-04 DEPred=-1.26D-03 R= 2.21D-01 Trust test= 2.21D-01 RLast= 3.54D-01 DXMaxT set to 5.00D-02 ITU= 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 1 0 -1 0 -1 ITU= 0 -1 0 0 1 0 Eigenvalues --- 0.00209 0.00278 0.00282 0.00283 0.00306 Eigenvalues --- 0.00315 0.00320 0.00331 0.00387 0.00394 Eigenvalues --- 0.00401 0.00403 0.00405 0.00407 0.00435 Eigenvalues --- 0.00448 0.00455 0.00471 0.00481 0.00495 Eigenvalues --- 0.00532 0.00653 0.00670 0.00845 0.01092 Eigenvalues --- 0.01145 0.01170 0.01252 0.01314 0.01330 Eigenvalues --- 0.01360 0.01377 0.01400 0.01445 0.01611 Eigenvalues --- 0.01748 0.01810 0.02032 0.02059 0.02084 Eigenvalues --- 0.02136 0.02228 0.02276 0.02286 0.02288 Eigenvalues --- 0.02316 0.02329 0.02341 0.02348 0.02354 Eigenvalues --- 0.02381 0.02390 0.02398 0.02412 0.02432 Eigenvalues --- 0.02448 0.02461 0.02479 0.02673 0.02957 Eigenvalues --- 0.03103 0.03613 0.03726 0.03763 0.03787 Eigenvalues --- 0.03844 0.03870 0.03968 0.04032 0.04588 Eigenvalues --- 0.04842 0.04875 0.04949 0.04971 0.04988 Eigenvalues --- 0.04993 0.05056 0.05099 0.05294 0.05331 Eigenvalues --- 0.05378 0.05441 0.05444 0.05461 0.05470 Eigenvalues --- 0.05479 0.05488 0.05508 0.05528 0.05540 Eigenvalues --- 0.05553 0.05557 0.05566 0.05567 0.05627 Eigenvalues --- 0.05635 0.05645 0.05648 0.05653 0.05655 Eigenvalues --- 0.05658 0.05662 0.05664 0.05672 0.05675 Eigenvalues --- 0.05687 0.05689 0.05701 0.05714 0.05726 Eigenvalues --- 0.05736 0.05739 0.05766 0.05777 0.05787 Eigenvalues --- 0.05797 0.05824 0.05905 0.06683 0.07224 Eigenvalues --- 0.08076 0.09039 0.10314 0.11604 0.11861 Eigenvalues --- 0.12608 0.13842 0.14310 0.14543 0.14658 Eigenvalues --- 0.14861 0.15206 0.15710 0.15810 0.15951 Eigenvalues --- 0.15996 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 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16002 0.16003 Eigenvalues --- 0.16005 0.16007 0.16012 0.16028 0.16041 Eigenvalues --- 0.16078 0.16085 0.16105 0.16135 0.16204 Eigenvalues --- 0.16363 0.16484 0.16655 0.16714 0.17036 Eigenvalues --- 0.17408 0.17658 0.17976 0.18159 0.18350 Eigenvalues --- 0.18397 0.18497 0.18585 0.18795 0.19522 Eigenvalues --- 0.19819 0.19934 0.22011 0.22053 0.22101 Eigenvalues --- 0.22192 0.23361 0.23424 0.23488 0.23534 Eigenvalues --- 0.23871 0.24274 0.24745 0.24808 0.24851 Eigenvalues --- 0.24859 0.24899 0.24919 0.25261 0.26381 Eigenvalues --- 0.26645 0.27319 0.28627 0.28766 0.28786 Eigenvalues --- 0.28901 0.28942 0.29031 0.29188 0.29263 Eigenvalues --- 0.29479 0.29611 0.29612 0.29651 0.29693 Eigenvalues --- 0.29721 0.29807 0.29895 0.30064 0.30111 Eigenvalues --- 0.30291 0.30364 0.30613 0.30810 0.30997 Eigenvalues --- 0.33225 0.33906 0.36301 0.38391 0.38700 Eigenvalues --- 0.39522 0.39985 0.40616 0.41445 0.42095 Eigenvalues --- 0.43256 0.43621 0.43929 0.44163 0.44659 Eigenvalues --- 0.45189 0.46478 0.46619 0.47004 0.47327 Eigenvalues --- 0.47475 0.47561 0.47623 0.47688 0.47713 Eigenvalues --- 0.47791 0.47864 0.47920 0.48085 0.48250 Eigenvalues --- 0.48570 0.48701 0.49772 0.50024 0.50166 Eigenvalues --- 0.50386 0.50402 0.50735 0.51099 0.51110 Eigenvalues --- 0.51130 0.51146 0.51179 0.51219 0.51223 Eigenvalues --- 0.51254 0.51275 0.51283 0.51284 0.51291 Eigenvalues --- 0.51293 0.51305 0.51317 0.51320 0.51331 Eigenvalues --- 0.51333 0.51334 0.51337 0.51354 0.51361 Eigenvalues --- 0.51366 0.51376 0.51385 0.51388 0.51402 Eigenvalues --- 0.51414 0.51419 0.51421 0.51428 0.51430 Eigenvalues --- 0.51442 0.51467 0.51469 0.51474 0.51494 Eigenvalues --- 0.51497 0.51518 0.51526 0.51527 0.51556 Eigenvalues --- 0.51581 0.51767 0.51837 0.52535 0.54596 Eigenvalues --- 0.57466 0.57528 0.57574 0.57607 0.57626 Eigenvalues --- 0.57643 0.57719 0.57780 0.57793 0.57867 Eigenvalues --- 0.57886 0.60283 0.64871 0.75628 0.81062 Eigenvalues --- 1.37573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 26 25 24 23 22 RFO step: Lambda=-7.07394859D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=T DC= -1.75D-04 SmlDif= 1.00D-05 RMS Error= 0.1689692717D-02 NUsed= 5 EDIIS=T EnCoef did 4 forward-backward iterations DidBck=T Rises=T En-DIIS coefs: 0.22513 0.25106 0.12154 0.19528 0.20699 Iteration 1 RMS(Cart)= 0.05723527 RMS(Int)= 0.00068059 Iteration 2 RMS(Cart)= 0.00136060 RMS(Int)= 0.00001326 Iteration 3 RMS(Cart)= 0.00000078 RMS(Int)= 0.00001325 ITry= 1 IFail=0 DXMaxC= 2.99D-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 5.11711 0.00263 0.02171 -0.00799 0.01372 5.13083 R2 5.12604 0.00025 0.01568 -0.00757 0.00811 5.13415 R3 3.79240 0.00108 0.00476 -0.00253 0.00223 3.79463 R4 3.86026 0.00148 0.00676 -0.00352 0.00324 3.86350 R5 3.79671 0.00041 0.00245 -0.00272 -0.00027 3.79644 R6 3.86344 0.00048 0.00542 -0.00362 0.00180 3.86524 R7 2.67936 0.00137 0.00109 -0.00034 0.00075 2.68011 R8 2.69204 -0.00085 -0.00110 -0.00078 -0.00187 2.69017 R9 2.65357 0.00011 0.00044 0.00004 0.00048 2.65405 R10 2.88907 -0.00024 -0.00024 -0.00091 -0.00114 2.88793 R11 2.05874 -0.00064 -0.00196 0.00097 -0.00099 2.05774 R12 2.62740 0.00015 0.00057 0.00032 0.00089 2.62829 R13 2.06030 -0.00075 -0.00241 0.00120 -0.00121 2.05909 R14 2.63325 -0.00009 0.00115 -0.00016 0.00098 2.63424 R15 2.05653 -0.00052 -0.00193 0.00117 -0.00076 2.05577 R16 2.64937 -0.00118 -0.00135 0.00020 -0.00114 2.64822 R17 2.89669 -0.00178 -0.00352 -0.00013 -0.00365 2.89305 R18 2.06665 0.00043 0.00194 -0.00091 0.00103 2.06768 R19 2.91683 -0.00082 -0.00324 0.00113 -0.00211 2.91472 R20 2.91684 -0.00015 -0.00410 0.00224 -0.00186 2.91498 R21 2.07244 0.00029 0.00073 -0.00024 0.00049 2.07293 R22 2.07210 0.00037 0.00146 -0.00063 0.00083 2.07293 R23 2.07331 0.00044 0.00130 -0.00033 0.00097 2.07428 R24 2.07558 0.00041 0.00122 -0.00030 0.00093 2.07651 R25 2.07538 0.00038 0.00151 -0.00058 0.00093 2.07631 R26 2.07246 -0.00030 0.00145 -0.00091 0.00055 2.07301 R27 2.06882 0.00020 0.00086 0.00024 0.00110 2.06992 R28 2.91350 -0.00070 -0.00435 0.00163 -0.00271 2.91078 R29 2.92312 -0.00073 -0.00348 0.00147 -0.00201 2.92111 R30 2.07245 0.00010 0.00059 -0.00015 0.00043 2.07289 R31 2.07335 0.00021 0.00163 -0.00070 0.00093 2.07428 R32 2.07408 0.00050 0.00164 -0.00031 0.00134 2.07542 R33 2.07536 0.00030 0.00141 -0.00055 0.00086 2.07622 R34 2.07587 0.00035 0.00135 -0.00059 0.00076 2.07663 R35 2.07112 0.00040 0.00130 -0.00073 0.00057 2.07169 R36 2.70289 0.00089 0.00048 -0.00013 0.00035 2.70324 R37 2.70408 0.00033 0.00003 -0.00079 -0.00076 2.70332 R38 2.65707 -0.00005 -0.00014 0.00010 -0.00003 2.65704 R39 2.88565 -0.00050 0.00129 -0.00163 -0.00034 2.88532 R40 2.05868 -0.00069 -0.00232 0.00131 -0.00101 2.05766 R41 2.62294 -0.00015 0.00064 0.00029 0.00093 2.62388 R42 2.06009 -0.00071 -0.00224 0.00114 -0.00110 2.05899 R43 2.63553 0.00008 0.00079 0.00020 0.00099 2.63651 R44 2.05617 -0.00085 -0.00203 0.00109 -0.00093 2.05524 R45 2.64386 -0.00078 -0.00032 -0.00005 -0.00038 2.64348 R46 2.88978 -0.00049 -0.00109 -0.00120 -0.00229 2.88749 R47 2.06221 0.00020 0.00118 -0.00064 0.00054 2.06275 R48 2.91597 -0.00084 -0.00362 0.00125 -0.00237 2.91360 R49 2.91950 -0.00072 -0.00255 0.00039 -0.00216 2.91734 R50 2.06413 -0.00093 0.00010 -0.00011 0.00000 2.06413 R51 2.07376 0.00032 0.00137 -0.00047 0.00089 2.07465 R52 2.07549 0.00045 0.00152 -0.00064 0.00087 2.07636 R53 2.07360 0.00031 0.00113 -0.00017 0.00095 2.07456 R54 2.07432 0.00031 0.00164 -0.00062 0.00102 2.07534 R55 2.07278 0.00054 0.00143 -0.00068 0.00076 2.07354 R56 2.06644 -0.00003 0.00147 -0.00059 0.00088 2.06733 R57 2.91205 -0.00164 -0.00538 0.00165 -0.00374 2.90831 R58 2.91710 -0.00029 -0.00331 0.00134 -0.00196 2.91514 R59 2.07055 -0.00001 0.00029 0.00018 0.00048 2.07102 R60 2.07309 0.00018 0.00153 -0.00063 0.00090 2.07399 R61 2.07398 0.00043 0.00169 -0.00035 0.00134 2.07532 R62 2.07578 0.00038 0.00140 -0.00046 0.00093 2.07672 R63 2.07554 0.00041 0.00139 -0.00056 0.00083 2.07636 R64 2.07070 -0.00011 0.00073 -0.00040 0.00033 2.07103 R65 2.67990 0.00092 0.00059 -0.00022 0.00037 2.68026 R66 2.69358 0.00036 -0.00177 0.00029 -0.00148 2.69210 R67 2.65508 -0.00057 -0.00053 0.00037 -0.00016 2.65492 R68 2.88827 -0.00070 -0.00043 -0.00040 -0.00082 2.88745 R69 2.05876 -0.00048 -0.00206 0.00102 -0.00104 2.05772 R70 2.62672 -0.00037 0.00053 0.00040 0.00093 2.62766 R71 2.06039 -0.00077 -0.00252 0.00124 -0.00127 2.05912 R72 2.63381 0.00023 0.00139 -0.00048 0.00092 2.63473 R73 2.05646 -0.00070 -0.00231 0.00150 -0.00081 2.05565 R74 2.64791 -0.00048 -0.00053 -0.00016 -0.00068 2.64723 R75 2.89541 -0.00028 -0.00220 -0.00034 -0.00254 2.89288 R76 2.06637 0.00009 0.00222 -0.00111 0.00112 2.06748 R77 2.91774 -0.00097 -0.00378 0.00111 -0.00267 2.91507 R78 2.91774 -0.00072 -0.00375 0.00126 -0.00249 2.91525 R79 2.07209 -0.00006 0.00066 -0.00010 0.00056 2.07265 R80 2.07218 0.00011 0.00151 -0.00076 0.00075 2.07293 R81 2.07338 0.00063 0.00160 -0.00054 0.00105 2.07443 R82 2.07549 0.00027 0.00149 -0.00047 0.00102 2.07651 R83 2.07516 0.00029 0.00147 -0.00062 0.00085 2.07601 R84 2.07207 0.00049 0.00157 -0.00073 0.00084 2.07291 R85 2.06988 0.00089 0.00303 -0.00153 0.00150 2.07138 R86 2.91601 -0.00163 -0.00591 0.00173 -0.00418 2.91183 R87 2.92398 0.00042 -0.00234 0.00075 -0.00159 2.92240 R88 2.07184 0.00051 0.00136 -0.00039 0.00097 2.07282 R89 2.07310 0.00026 0.00140 -0.00055 0.00085 2.07395 R90 2.07434 0.00037 0.00189 -0.00058 0.00131 2.07565 R91 2.07531 0.00031 0.00163 -0.00066 0.00097 2.07628 R92 2.07566 0.00044 0.00143 -0.00060 0.00082 2.07648 R93 2.07094 0.00007 0.00083 -0.00041 0.00042 2.07136 R94 2.70870 -0.00199 -0.00093 -0.00161 -0.00254 2.70616 R95 2.70879 0.00044 -0.00330 0.00161 -0.00168 2.70711 R96 2.65856 -0.00095 -0.00125 0.00033 -0.00093 2.65763 R97 2.88935 -0.00201 -0.00386 0.00039 -0.00347 2.88588 R98 2.05804 -0.00062 -0.00215 0.00142 -0.00074 2.05731 R99 2.62195 0.00001 0.00136 -0.00014 0.00121 2.62316 R100 2.06010 -0.00071 -0.00237 0.00121 -0.00115 2.05895 R101 2.63565 0.00011 0.00072 0.00036 0.00109 2.63674 R102 2.05634 -0.00086 -0.00268 0.00142 -0.00126 2.05508 R103 2.64184 0.00050 0.00151 -0.00088 0.00065 2.64249 R104 2.88720 -0.00022 0.00145 -0.00233 -0.00089 2.88631 R105 2.06117 0.00051 0.00168 -0.00077 0.00091 2.06208 R106 2.91629 -0.00036 -0.00310 0.00138 -0.00172 2.91456 R107 2.91942 -0.00117 -0.00423 0.00115 -0.00309 2.91633 R108 2.06347 0.00048 0.00058 0.00025 0.00084 2.06431 R109 2.07351 0.00036 0.00116 -0.00038 0.00077 2.07428 R110 2.07556 0.00038 0.00173 -0.00068 0.00106 2.07662 R111 2.07362 0.00031 0.00170 -0.00058 0.00112 2.07474 R112 2.07423 0.00035 0.00157 -0.00054 0.00103 2.07526 R113 2.07276 0.00071 0.00158 -0.00063 0.00095 2.07371 R114 2.06631 0.00047 0.00112 -0.00042 0.00070 2.06701 R115 2.91160 -0.00064 -0.00544 0.00134 -0.00410 2.90750 R116 2.91665 -0.00048 -0.00255 0.00037 -0.00218 2.91448 R117 2.07040 0.00054 0.00079 -0.00006 0.00072 2.07112 R118 2.07276 0.00034 0.00154 -0.00065 0.00089 2.07366 R119 2.07476 0.00024 0.00117 -0.00021 0.00096 2.07572 R120 2.07583 0.00030 0.00134 -0.00042 0.00092 2.07675 R121 2.07551 0.00040 0.00140 -0.00056 0.00084 2.07635 R122 2.07050 0.00036 0.00103 -0.00070 0.00034 2.07083 A1 1.51879 0.00257 -0.00792 0.00525 -0.00267 1.51612 A2 1.94023 0.00098 -0.00126 0.00295 0.00169 1.94192 A3 1.26488 -0.00091 -0.00146 -0.00153 -0.00300 1.26188 A4 1.82483 0.00403 0.00008 0.00276 0.00284 1.82767 A5 1.93002 -0.00154 -0.00604 0.00609 0.00005 1.93008 A6 1.24293 -0.00080 -0.00112 0.00108 -0.00002 1.24291 A7 1.84100 -0.00284 -0.00292 -0.00096 -0.00387 1.83713 A8 2.12205 0.00242 0.00009 0.00110 0.00116 2.12321 A9 2.06511 -0.00171 0.00047 -0.00181 -0.00136 2.06375 A10 2.09025 -0.00087 -0.00186 0.00027 -0.00158 2.08867 A11 2.07704 -0.00022 0.00020 0.00015 0.00039 2.07743 A12 2.16026 0.00181 0.00159 -0.00027 0.00133 2.16160 A13 2.04559 -0.00157 -0.00173 0.00009 -0.00162 2.04396 A14 2.07986 -0.00023 -0.00076 0.00014 -0.00061 2.07925 A15 2.11830 0.00020 0.00004 -0.00010 -0.00004 2.11826 A16 2.08502 0.00003 0.00070 -0.00006 0.00065 2.08568 A17 2.09965 0.00015 0.00046 -0.00006 0.00042 2.10007 A18 2.08497 -0.00020 -0.00079 0.00017 -0.00060 2.08437 A19 2.09853 0.00005 0.00016 -0.00008 0.00010 2.09864 A20 2.07714 0.00049 0.00182 0.00060 0.00242 2.07957 A21 2.11843 -0.00019 -0.00061 -0.00033 -0.00092 2.11751 A22 2.08761 -0.00030 -0.00123 -0.00027 -0.00150 2.08611 A23 2.07490 0.00125 0.00210 0.00034 0.00249 2.07738 A24 2.13148 -0.00041 0.00001 -0.00073 -0.00070 2.13078 A25 2.07526 -0.00086 -0.00289 0.00074 -0.00213 2.07312 A26 1.89603 -0.00003 0.00048 0.00084 0.00133 1.89736 A27 1.96690 0.00032 -0.00113 0.00205 0.00092 1.96781 A28 1.93767 0.00007 0.00259 -0.00288 -0.00029 1.93738 A29 1.85191 -0.00042 -0.00284 0.00142 -0.00143 1.85048 A30 1.88212 0.00070 0.00194 0.00083 0.00277 1.88489 A31 1.92508 -0.00062 -0.00113 -0.00202 -0.00316 1.92192 A32 1.93603 -0.00008 0.00087 0.00024 0.00111 1.93714 A33 1.90713 0.00015 0.00226 -0.00176 0.00051 1.90764 A34 1.94168 0.00057 0.00540 -0.00252 0.00289 1.94457 A35 1.89726 -0.00011 -0.00345 0.00198 -0.00147 1.89578 A36 1.89081 -0.00022 -0.00269 0.00151 -0.00118 1.88963 A37 1.88984 -0.00033 -0.00276 0.00070 -0.00204 1.88780 A38 1.91978 0.00004 0.00348 -0.00324 0.00025 1.92003 A39 1.92301 0.00045 0.00262 -0.00074 0.00188 1.92489 A40 1.94254 0.00063 0.00168 0.00086 0.00253 1.94507 A41 1.89718 -0.00030 -0.00178 0.00047 -0.00130 1.89589 A42 1.88588 -0.00038 -0.00382 0.00137 -0.00245 1.88343 A43 1.89441 -0.00048 -0.00248 0.00138 -0.00110 1.89331 A44 1.88996 0.00018 0.00220 -0.00031 0.00189 1.89185 A45 2.01045 -0.00010 0.00224 -0.00367 -0.00143 2.00903 A46 1.90322 -0.00035 -0.00078 0.00051 -0.00027 1.90295 A47 1.85819 0.00006 -0.00341 0.00381 0.00040 1.85859 A48 1.88633 -0.00012 -0.00185 0.00175 -0.00010 1.88624 A49 1.91166 0.00032 0.00131 -0.00168 -0.00038 1.91128 A50 1.94878 0.00078 0.00446 -0.00088 0.00361 1.95239 A51 1.90399 -0.00007 -0.00059 0.00025 -0.00035 1.90364 A52 1.94584 0.00014 0.00537 -0.00443 0.00096 1.94680 A53 1.89300 -0.00035 -0.00376 0.00190 -0.00186 1.89114 A54 1.89124 -0.00037 -0.00035 -0.00003 -0.00033 1.89091 A55 1.87900 -0.00017 -0.00584 0.00351 -0.00234 1.87666 A56 1.91425 0.00022 0.00262 -0.00207 0.00055 1.91480 A57 1.92592 0.00036 0.00336 -0.00159 0.00177 1.92769 A58 1.93813 -0.00032 -0.00079 0.00088 0.00008 1.93821 A59 1.89482 -0.00023 -0.00269 0.00134 -0.00134 1.89348 A60 1.89482 -0.00004 -0.00220 0.00107 -0.00113 1.89369 A61 1.89505 0.00001 -0.00048 0.00045 -0.00002 1.89503 A62 2.19070 0.00288 -0.00041 0.00295 0.00257 2.19326 A63 2.01431 -0.00211 0.00164 -0.00327 -0.00160 2.01271 A64 2.07750 -0.00079 -0.00152 0.00025 -0.00127 2.07623 A65 2.07662 0.00006 0.00114 -0.00013 0.00102 2.07764 A66 2.17318 0.00133 -0.00097 0.00119 0.00023 2.17341 A67 2.03318 -0.00137 -0.00002 -0.00110 -0.00111 2.03206 A68 2.07287 -0.00025 -0.00071 -0.00029 -0.00100 2.07187 A69 2.12342 0.00015 -0.00004 -0.00019 -0.00022 2.12319 A70 2.08689 0.00010 0.00073 0.00048 0.00121 2.08811 A71 2.10054 0.00003 0.00019 -0.00003 0.00016 2.10070 A72 2.08397 0.00004 -0.00038 0.00011 -0.00027 2.08370 A73 2.09862 -0.00007 0.00017 -0.00008 0.00009 2.09871 A74 2.07962 0.00012 0.00186 0.00025 0.00212 2.08174 A75 2.12068 -0.00018 -0.00045 -0.00032 -0.00078 2.11990 A76 2.08288 0.00007 -0.00143 0.00008 -0.00134 2.08154 A77 2.08221 0.00076 0.00163 0.00025 0.00190 2.08411 A78 2.13592 -0.00095 0.00259 -0.00260 0.00004 2.13595 A79 2.06355 0.00016 -0.00501 0.00273 -0.00224 2.06131 A80 1.89131 0.00003 0.00193 0.00011 0.00204 1.89335 A81 1.93598 0.00082 0.00101 -0.00052 0.00049 1.93647 A82 1.96830 -0.00066 -0.00134 -0.00121 -0.00255 1.96575 A83 1.87483 0.00025 0.00104 0.00050 0.00154 1.87638 A84 1.87710 0.00021 0.00019 0.00128 0.00147 1.87857 A85 1.91290 -0.00061 -0.00268 -0.00003 -0.00270 1.91020 A86 1.93710 0.00055 0.00278 -0.00111 0.00168 1.93878 A87 1.91951 0.00023 0.00153 -0.00052 0.00101 1.92052 A88 1.92113 -0.00006 0.00268 -0.00153 0.00116 1.92229 A89 1.89044 -0.00033 -0.00297 0.00148 -0.00149 1.88895 A90 1.89794 -0.00021 -0.00069 0.00017 -0.00051 1.89743 A91 1.89692 -0.00020 -0.00361 0.00162 -0.00199 1.89493 A92 1.94111 0.00027 0.00303 -0.00262 0.00042 1.94153 A93 1.90943 0.00020 0.00150 -0.00050 0.00100 1.91043 A94 1.94175 0.00010 0.00466 -0.00203 0.00264 1.94439 A95 1.88496 -0.00028 -0.00421 0.00216 -0.00205 1.88291 A96 1.89005 -0.00015 -0.00248 0.00170 -0.00076 1.88929 A97 1.89509 -0.00016 -0.00298 0.00152 -0.00145 1.89364 A98 1.88774 -0.00011 0.00146 0.00021 0.00166 1.88940 A99 1.99215 0.00062 0.00209 -0.00229 -0.00019 1.99195 A100 1.90855 0.00009 0.00068 0.00055 0.00123 1.90978 A101 1.85750 -0.00036 -0.00368 0.00125 -0.00243 1.85506 A102 1.87366 0.00028 -0.00171 0.00100 -0.00071 1.87295 A103 1.93927 -0.00053 0.00082 -0.00048 0.00034 1.93961 A104 1.93939 0.00009 0.00274 -0.00069 0.00207 1.94145 A105 1.90627 -0.00019 -0.00030 -0.00001 -0.00030 1.90597 A106 1.95164 0.00041 0.00613 -0.00462 0.00153 1.95317 A107 1.89159 -0.00012 -0.00414 0.00190 -0.00224 1.88934 A108 1.89207 -0.00005 -0.00132 0.00155 0.00026 1.89233 A109 1.88105 -0.00015 -0.00368 0.00214 -0.00155 1.87951 A110 1.92360 -0.00001 0.00256 -0.00189 0.00068 1.92428 A111 1.92418 0.00026 0.00258 -0.00145 0.00114 1.92532 A112 1.92902 0.00048 0.00146 0.00002 0.00149 1.93050 A113 1.89551 -0.00020 -0.00250 0.00116 -0.00133 1.89417 A114 1.89643 -0.00020 -0.00304 0.00194 -0.00110 1.89533 A115 1.89436 -0.00035 -0.00129 0.00031 -0.00098 1.89338 A116 2.11991 0.00142 -0.00071 0.00259 0.00193 2.12184 A117 2.06448 -0.00035 0.00418 -0.00328 0.00094 2.06542 A118 2.08968 -0.00085 -0.00109 0.00039 -0.00067 2.08900 A119 2.07558 0.00049 0.00144 -0.00055 0.00087 2.07646 A120 2.16366 0.00218 0.00098 -0.00035 0.00064 2.16431 A121 2.04378 -0.00267 -0.00240 0.00083 -0.00156 2.04223 A122 2.07937 -0.00045 -0.00133 0.00064 -0.00069 2.07868 A123 2.11922 0.00006 -0.00096 0.00047 -0.00049 2.11873 A124 2.08460 0.00039 0.00228 -0.00111 0.00117 2.08577 A125 2.10022 0.00007 0.00025 -0.00011 0.00015 2.10037 A126 2.08496 -0.00020 -0.00052 0.00022 -0.00029 2.08467 A127 2.09788 0.00013 0.00017 -0.00004 0.00013 2.09801 A128 2.07787 -0.00002 0.00024 0.00135 0.00159 2.07945 A129 2.11772 0.00028 0.00019 -0.00045 -0.00026 2.11746 A130 2.08760 -0.00026 -0.00043 -0.00090 -0.00133 2.08627 A131 2.07580 0.00022 0.00067 0.00058 0.00123 2.07703 A132 2.12760 0.00122 -0.00103 0.00368 0.00265 2.13025 A133 2.07739 -0.00140 0.00054 -0.00384 -0.00330 2.07409 A134 1.89574 0.00054 0.00278 -0.00054 0.00225 1.89798 A135 1.96704 -0.00113 -0.00160 0.00200 0.00040 1.96743 A136 1.93735 0.00047 0.00326 -0.00330 -0.00003 1.93732 A137 1.85190 0.00041 -0.00312 0.00148 -0.00165 1.85026 A138 1.88404 -0.00066 0.00068 -0.00013 0.00058 1.88461 A139 1.92377 0.00037 -0.00213 0.00061 -0.00152 1.92225 A140 1.93594 0.00047 0.00154 -0.00100 0.00055 1.93649 A141 1.90635 0.00028 0.00215 -0.00163 0.00053 1.90687 A142 1.94147 -0.00014 0.00427 -0.00136 0.00292 1.94439 A143 1.89642 -0.00028 -0.00255 0.00149 -0.00106 1.89536 A144 1.89128 -0.00031 -0.00256 0.00146 -0.00109 1.89019 A145 1.89131 -0.00003 -0.00319 0.00118 -0.00200 1.88931 A146 1.91862 0.00067 0.00398 -0.00229 0.00170 1.92032 A147 1.92381 0.00009 0.00094 -0.00005 0.00090 1.92470 A148 1.94212 -0.00017 0.00387 -0.00160 0.00228 1.94440 A149 1.89706 -0.00031 -0.00259 0.00132 -0.00127 1.89579 A150 1.88612 -0.00015 -0.00466 0.00201 -0.00264 1.88348 A151 1.89509 -0.00014 -0.00190 0.00075 -0.00115 1.89393 A152 1.89021 -0.00005 -0.00009 0.00179 0.00170 1.89191 A153 2.01238 -0.00075 0.00103 -0.00495 -0.00392 2.00846 A154 1.90082 0.00128 0.00503 -0.00136 0.00367 1.90449 A155 1.86503 -0.00002 -0.00560 0.00237 -0.00322 1.86180 A156 1.88570 0.00025 0.00157 0.00022 0.00181 1.88751 A157 1.90580 -0.00068 -0.00209 0.00226 0.00017 1.90598 A158 1.95436 -0.00003 0.00294 -0.00222 0.00074 1.95509 A159 1.90411 -0.00012 0.00034 -0.00079 -0.00045 1.90367 A160 1.94139 0.00056 0.00513 -0.00207 0.00307 1.94446 A161 1.89255 0.00005 -0.00171 0.00105 -0.00066 1.89190 A162 1.88944 -0.00019 -0.00169 0.00144 -0.00023 1.88922 A163 1.87991 -0.00029 -0.00557 0.00287 -0.00270 1.87721 A164 1.91384 -0.00018 -0.00041 0.00033 -0.00008 1.91377 A165 1.92496 0.00025 0.00268 -0.00142 0.00128 1.92623 A166 1.93734 0.00119 0.00586 -0.00280 0.00307 1.94041 A167 1.89600 -0.00026 -0.00409 0.00170 -0.00239 1.89361 A168 1.89527 -0.00043 -0.00266 0.00135 -0.00131 1.89395 A169 1.89565 -0.00062 -0.00174 0.00098 -0.00074 1.89491 A170 2.20010 -0.00472 -0.00455 0.00235 -0.00225 2.19784 A171 2.00650 0.00510 0.00421 -0.00130 0.00287 2.00937 A172 2.07400 -0.00039 0.00030 -0.00005 0.00031 2.07431 A173 2.07758 0.00140 0.00125 -0.00026 0.00106 2.07864 A174 2.17001 -0.00230 -0.00159 0.00140 -0.00019 2.16982 A175 2.03496 0.00091 0.00058 -0.00115 -0.00057 2.03439 A176 2.07360 -0.00010 -0.00198 0.00043 -0.00153 2.07206 A177 2.12360 -0.00043 -0.00076 0.00005 -0.00064 2.12297 A178 2.08593 0.00053 0.00272 -0.00053 0.00220 2.08812 A179 2.10063 0.00019 0.00025 -0.00013 0.00009 2.10073 A180 2.08484 -0.00040 -0.00069 0.00019 -0.00045 2.08439 A181 2.09770 0.00021 0.00042 -0.00007 0.00033 2.09803 A182 2.08020 -0.00017 0.00056 0.00067 0.00122 2.08142 A183 2.12106 0.00031 -0.00009 -0.00062 -0.00059 2.12047 A184 2.08185 -0.00013 -0.00050 -0.00008 -0.00058 2.08127 A185 2.08449 -0.00049 -0.00019 0.00025 0.00014 2.08463 A186 2.13664 0.00163 -0.00093 -0.00006 -0.00103 2.13561 A187 2.05989 -0.00112 0.00102 -0.00016 0.00083 2.06071 A188 1.89219 0.00033 0.00198 -0.00078 0.00119 1.89339 A189 1.92577 0.00015 -0.00034 0.00324 0.00291 1.92868 A190 1.97709 -0.00117 0.00055 -0.00484 -0.00428 1.97281 A191 1.87457 -0.00020 0.00068 0.00029 0.00097 1.87554 A192 1.87973 -0.00026 -0.00473 0.00295 -0.00178 1.87794 A193 1.91106 0.00117 0.00175 -0.00063 0.00113 1.91219 A194 1.93397 0.00052 0.00336 -0.00072 0.00265 1.93662 A195 1.92001 0.00014 0.00344 -0.00246 0.00098 1.92100 A196 1.92143 0.00020 0.00065 0.00058 0.00122 1.92266 A197 1.89179 -0.00030 -0.00202 0.00054 -0.00146 1.89033 A198 1.89803 -0.00036 -0.00377 0.00201 -0.00176 1.89627 A199 1.89789 -0.00021 -0.00191 0.00011 -0.00179 1.89610 A200 1.94318 0.00036 0.00410 -0.00300 0.00111 1.94429 A201 1.90822 0.00020 0.00121 -0.00039 0.00082 1.90905 A202 1.94301 -0.00037 0.00202 -0.00128 0.00075 1.94375 A203 1.88364 -0.00025 -0.00446 0.00299 -0.00147 1.88218 A204 1.89020 0.00000 -0.00090 0.00041 -0.00048 1.88972 A205 1.89399 0.00005 -0.00239 0.00152 -0.00087 1.89312 A206 1.88881 0.00026 -0.00024 0.00171 0.00145 1.89026 A207 1.99419 -0.00058 0.00194 -0.00179 0.00016 1.99435 A208 1.90623 0.00021 0.00317 -0.00266 0.00054 1.90677 A209 1.85684 0.00014 -0.00379 0.00122 -0.00258 1.85426 A210 1.87448 -0.00025 -0.00361 0.00218 -0.00143 1.87305 A211 1.93841 0.00024 0.00183 -0.00020 0.00166 1.94007 A212 1.93975 0.00038 0.00220 -0.00120 0.00101 1.94076 A213 1.90432 0.00032 0.00167 -0.00116 0.00052 1.90484 A214 1.95240 0.00022 0.00382 -0.00195 0.00188 1.95428 A215 1.88970 -0.00018 -0.00182 0.00108 -0.00074 1.88896 A216 1.89353 -0.00039 -0.00150 0.00098 -0.00051 1.89302 A217 1.88227 -0.00040 -0.00481 0.00245 -0.00235 1.87991 A218 1.92342 0.00016 0.00284 -0.00173 0.00111 1.92453 A219 1.92326 0.00044 0.00305 -0.00142 0.00163 1.92489 A220 1.93058 -0.00025 -0.00115 0.00004 -0.00111 1.92947 A221 1.89528 -0.00023 -0.00215 0.00117 -0.00097 1.89431 A222 1.89635 -0.00003 -0.00155 0.00142 -0.00013 1.89622 A223 1.89418 -0.00009 -0.00120 0.00061 -0.00059 1.89359 D1 -2.79141 0.00520 0.01914 0.00240 0.02154 -2.76987 D2 1.75997 0.00131 0.01922 0.00064 0.01986 1.77983 D3 -2.75004 -0.00235 -0.00391 -0.00754 -0.01146 -2.76150 D4 1.78802 0.00061 -0.00204 -0.00512 -0.00716 1.78087 D5 0.81833 0.00101 0.02340 -0.00738 0.01602 0.83435 D6 -2.43886 -0.00064 0.01118 -0.01180 -0.00062 -2.43947 D7 2.15383 0.00155 0.02162 -0.00760 0.01402 2.16785 D8 -1.10336 -0.00010 0.00940 -0.01202 -0.00262 -1.10598 D9 1.29932 -0.00266 -0.00736 0.01011 0.00274 1.30206 D10 -1.80210 -0.00200 -0.00129 0.01218 0.01089 -1.79121 D11 -0.58586 -0.00255 -0.00575 0.00792 0.00217 -0.58369 D12 2.59591 -0.00189 0.00032 0.00999 0.01032 2.60623 D13 0.84543 0.00046 0.00349 -0.00533 -0.00183 0.84360 D14 -2.44127 0.00214 0.02438 -0.00765 0.01672 -2.42455 D15 2.16053 -0.00159 0.00025 -0.00331 -0.00307 2.15746 D16 -1.12617 0.00009 0.02114 -0.00564 0.01549 -1.11069 D17 1.28976 -0.00060 -0.01834 0.01657 -0.00177 1.28799 D18 -1.77327 -0.00058 -0.01866 0.00137 -0.01730 -1.79057 D19 -0.57641 0.00043 -0.01246 0.00958 -0.00287 -0.57928 D20 2.64375 0.00045 -0.01278 -0.00563 -0.01841 2.62534 D21 3.09949 -0.00124 0.00002 -0.01402 -0.01401 3.08548 D22 -0.06880 -0.00064 0.00621 -0.01544 -0.00922 -0.07802 D23 0.07513 0.00049 0.01224 -0.00941 0.00284 0.07797 D24 -3.09316 0.00109 0.01844 -0.01082 0.00763 -3.08553 D25 -3.09461 0.00095 0.00684 0.00613 0.01295 -3.08165 D26 -0.01363 0.00052 -0.00659 0.01309 0.00651 -0.00712 D27 -0.06644 -0.00044 -0.00501 0.00186 -0.00316 -0.06960 D28 3.01454 -0.00088 -0.01844 0.00882 -0.00960 3.00493 D29 3.10489 0.00017 -0.00026 0.00520 0.00495 3.10985 D30 -0.03272 -0.00018 -0.00830 0.00890 0.00059 -0.03214 D31 -0.01174 -0.00044 -0.00610 0.00653 0.00044 -0.01131 D32 3.13382 -0.00079 -0.01415 0.01022 -0.00392 3.12990 D33 0.24334 -0.00040 -0.01150 0.00095 -0.01055 0.23279 D34 2.29029 -0.00075 -0.01538 0.00446 -0.01091 2.27938 D35 -1.82344 -0.00128 -0.01573 0.00112 -0.01460 -1.83804 D36 -2.92451 0.00021 -0.00538 -0.00044 -0.00582 -2.93033 D37 -0.87756 -0.00014 -0.00925 0.00308 -0.00618 -0.88374 D38 1.29190 -0.00067 -0.00960 -0.00027 -0.00987 1.28203 D39 3.13149 0.00023 0.00836 -0.00511 0.00326 3.13475 D40 -0.01869 -0.00024 -0.00317 -0.00064 -0.00380 -0.02249 D41 -0.00612 -0.00012 0.00028 -0.00140 -0.00111 -0.00723 D42 3.12688 -0.00059 -0.01125 0.00307 -0.00817 3.11871 D43 -3.11544 0.00041 0.01069 -0.00599 0.00471 -3.11074 D44 0.02771 0.00034 0.01078 -0.00726 0.00352 0.03123 D45 0.01756 -0.00006 -0.00083 -0.00153 -0.00234 0.01522 D46 -3.12247 -0.00014 -0.00074 -0.00280 -0.00353 -3.12600 D47 0.01490 0.00004 -0.00659 0.00657 -0.00001 0.01488 D48 -3.06806 0.00044 0.00628 -0.00011 0.00617 -3.06189 D49 -3.12512 -0.00004 -0.00651 0.00530 -0.00121 -3.12633 D50 0.07511 0.00037 0.00635 -0.00138 0.00498 0.08008 D51 0.58908 0.00024 0.01336 -0.00041 0.01296 0.60204 D52 2.66663 0.00039 0.01203 0.00189 0.01392 2.68054 D53 -1.45954 0.00048 0.01477 -0.00261 0.01216 -1.44738 D54 -2.61314 -0.00012 0.00014 0.00654 0.00668 -2.60646 D55 -0.53560 0.00003 -0.00119 0.00883 0.00764 -0.52796 D56 1.62142 0.00011 0.00155 0.00434 0.00589 1.62731 D57 -0.92575 -0.00013 -0.01252 0.00043 -0.01208 -0.93784 D58 -3.01716 -0.00004 -0.01024 -0.00104 -0.01128 -3.02843 D59 1.18030 -0.00008 -0.01168 0.00080 -0.01087 1.16943 D60 1.14714 -0.00026 -0.01436 0.00350 -0.01086 1.13628 D61 -0.94427 -0.00017 -0.01207 0.00203 -0.01005 -0.95432 D62 -3.02999 -0.00021 -0.01351 0.00387 -0.00964 -3.03964 D63 -3.10212 0.00002 -0.01422 0.00424 -0.00997 -3.11209 D64 1.08966 0.00011 -0.01193 0.00277 -0.00917 1.08049 D65 -0.99607 0.00007 -0.01337 0.00461 -0.00876 -1.00483 D66 -1.14838 0.00017 0.01462 -0.01068 0.00393 -1.14445 D67 3.04359 0.00023 0.01294 -0.00875 0.00420 3.04779 D68 0.94119 0.00012 0.01320 -0.01055 0.00266 0.94384 D69 3.05964 -0.00027 0.01131 -0.01055 0.00077 3.06041 D70 0.96843 -0.00020 0.00963 -0.00861 0.00103 0.96946 D71 -1.13398 -0.00032 0.00990 -0.01041 -0.00051 -1.13449 D72 1.04462 0.00017 0.01422 -0.01162 0.00259 1.04721 D73 -1.04659 0.00023 0.01253 -0.00969 0.00285 -1.04374 D74 3.13419 0.00012 0.01280 -0.01149 0.00131 3.13551 D75 -0.90746 -0.00027 -0.01240 0.00607 -0.00633 -0.91379 D76 -2.99951 -0.00028 -0.01013 0.00408 -0.00605 -3.00556 D77 1.21083 -0.00011 -0.00580 0.00229 -0.00352 1.20731 D78 1.18763 -0.00005 -0.01069 0.00615 -0.00453 1.18310 D79 -0.90441 -0.00006 -0.00842 0.00416 -0.00425 -0.90867 D80 -2.97726 0.00011 -0.00409 0.00237 -0.00173 -2.97899 D81 -3.06001 0.00000 -0.01406 0.00943 -0.00462 -3.06463 D82 1.13113 -0.00001 -0.01178 0.00744 -0.00434 1.12679 D83 -0.94172 0.00016 -0.00745 0.00565 -0.00182 -0.94354 D84 -1.09929 0.00008 -0.00082 0.00254 0.00172 -1.09757 D85 3.09727 0.00001 -0.00125 0.00318 0.00193 3.09919 D86 0.99501 -0.00004 -0.00236 0.00309 0.00073 0.99574 D87 3.13298 0.00012 -0.00197 0.00165 -0.00032 3.13266 D88 1.04635 0.00005 -0.00241 0.00229 -0.00012 1.04623 D89 -1.05591 0.00000 -0.00352 0.00220 -0.00132 -1.05722 D90 1.11529 -0.00006 0.00240 -0.00294 -0.00054 1.11475 D91 -0.97134 -0.00013 0.00197 -0.00230 -0.00034 -0.97168 D92 -3.07360 -0.00018 0.00085 -0.00239 -0.00154 -3.07513 D93 3.11404 0.00120 0.01442 0.00136 0.01581 3.12985 D94 -0.00466 0.00034 0.00236 0.00372 0.00610 0.00145 D95 -0.06906 0.00049 0.00823 -0.00085 0.00739 -0.06166 D96 3.09543 -0.00036 -0.00383 0.00151 -0.00232 3.09311 D97 -3.12100 -0.00087 -0.01130 -0.00247 -0.01377 -3.13477 D98 -0.03957 -0.00139 -0.02474 0.00508 -0.01961 -0.05918 D99 0.05800 -0.00035 -0.00567 -0.00062 -0.00630 0.05170 D100 3.13942 -0.00088 -0.01911 0.00694 -0.01214 3.12729 D101 -3.11055 -0.00040 -0.00677 0.00129 -0.00547 -3.11602 D102 0.03564 -0.00034 -0.00543 0.00108 -0.00435 0.03129 D103 0.00996 0.00043 0.00433 -0.00085 0.00348 0.01344 D104 -3.12703 0.00048 0.00567 -0.00106 0.00460 -3.12243 D105 -0.15547 0.00100 0.01757 0.00854 0.02612 -0.12935 D106 1.89854 0.00179 0.02060 0.00892 0.02952 1.92806 D107 -2.23144 0.00113 0.01689 0.00760 0.02450 -2.20694 D108 3.00850 0.00015 0.00579 0.01083 0.01662 3.02511 D109 -1.22068 0.00094 0.00881 0.01121 0.02002 -1.20066 D110 0.93253 0.00027 0.00510 0.00990 0.01499 0.94752 D111 3.14015 0.00009 -0.00110 -0.00031 -0.00141 3.13873 D112 0.01012 0.00010 -0.00003 0.00018 0.00014 0.01026 D113 0.00319 0.00014 0.00024 -0.00052 -0.00027 0.00292 D114 -3.12684 0.00015 0.00131 -0.00003 0.00128 -3.12556 D115 3.12264 0.00017 0.00795 -0.00520 0.00276 3.12540 D116 -0.02194 0.00003 0.00275 -0.00173 0.00103 -0.02091 D117 -0.00740 0.00018 0.00902 -0.00471 0.00431 -0.00309 D118 3.13120 0.00005 0.00382 -0.00124 0.00258 3.13378 D119 -0.01261 0.00007 0.00014 0.00194 0.00208 -0.01052 D120 -3.09653 0.00062 0.01268 -0.00512 0.00760 -3.08893 D121 3.12599 -0.00006 -0.00505 0.00542 0.00035 3.12635 D122 0.04207 0.00048 0.00749 -0.00164 0.00587 0.04794 D123 0.47690 -0.00006 -0.03246 0.01308 -0.01937 0.45754 D124 2.54056 -0.00021 -0.03480 0.01339 -0.02140 2.51916 D125 -1.55829 -0.00038 -0.03161 0.01149 -0.02012 -1.57841 D126 -2.72424 -0.00056 -0.04547 0.02048 -0.02499 -2.74924 D127 -0.66059 -0.00071 -0.04781 0.02079 -0.02703 -0.68762 D128 1.52375 -0.00088 -0.04462 0.01888 -0.02575 1.49800 D129 -0.98999 -0.00039 -0.00418 0.00264 -0.00153 -0.99153 D130 -3.08160 -0.00048 -0.00325 0.00185 -0.00141 -3.08301 D131 1.11205 -0.00034 -0.00143 0.00112 -0.00031 1.11174 D132 1.07403 0.00025 -0.00064 0.00278 0.00215 1.07618 D133 -1.01757 0.00017 0.00028 0.00199 0.00227 -1.01530 D134 -3.10711 0.00031 0.00210 0.00127 0.00337 -3.10374 D135 3.10846 0.00031 -0.00126 0.00457 0.00332 3.11178 D136 1.01686 0.00023 -0.00034 0.00378 0.00344 1.02030 D137 -1.07268 0.00037 0.00148 0.00305 0.00454 -1.06814 D138 -1.17007 -0.00012 0.01007 -0.00657 0.00351 -1.16656 D139 3.03232 -0.00006 0.01245 -0.00730 0.00515 3.03746 D140 0.93854 -0.00005 0.01223 -0.00759 0.00463 0.94317 D141 3.02890 0.00010 0.00837 -0.00683 0.00154 3.03044 D142 0.94810 0.00016 0.01074 -0.00756 0.00318 0.95128 D143 -1.14568 0.00017 0.01052 -0.00785 0.00266 -1.14302 D144 0.99590 0.00002 0.00845 -0.00813 0.00033 0.99623 D145 -1.08490 0.00007 0.01083 -0.00886 0.00197 -1.08293 D146 3.10451 0.00008 0.01060 -0.00915 0.00145 3.10596 D147 -0.90161 -0.00016 -0.01512 0.00846 -0.00666 -0.90826 D148 -2.98752 0.00005 -0.01150 0.00654 -0.00496 -2.99249 D149 1.21521 0.00011 -0.01054 0.00676 -0.00379 1.21141 D150 1.17922 -0.00018 -0.01458 0.00822 -0.00635 1.17287 D151 -0.90670 0.00004 -0.01096 0.00630 -0.00466 -0.91135 D152 -2.98715 0.00009 -0.01000 0.00652 -0.00349 -2.99064 D153 -3.06958 -0.00034 -0.01832 0.00988 -0.00843 -3.07801 D154 1.12768 -0.00012 -0.01469 0.00796 -0.00674 1.12095 D155 -0.95277 -0.00006 -0.01373 0.00818 -0.00557 -0.95833 D156 -1.10445 -0.00014 0.00832 -0.00479 0.00353 -1.10092 D157 3.08643 -0.00005 0.00814 -0.00411 0.00403 3.09046 D158 0.99209 -0.00010 0.00713 -0.00357 0.00356 0.99565 D159 3.13464 -0.00021 0.00718 -0.00587 0.00130 3.13594 D160 1.04234 -0.00012 0.00699 -0.00520 0.00180 1.04414 D161 -1.05200 -0.00016 0.00599 -0.00466 0.00133 -1.05068 D162 1.11020 0.00034 0.01214 -0.00769 0.00445 1.11465 D163 -0.98210 0.00043 0.01196 -0.00702 0.00494 -0.97716 D164 -3.07644 0.00039 0.01095 -0.00648 0.00447 -3.07197 D165 3.07932 0.00181 0.02552 -0.01152 0.01405 3.09337 D166 -0.08166 0.00168 0.02750 -0.01597 0.01157 -0.07009 D167 0.08490 0.00006 0.00399 -0.00887 -0.00488 0.08001 D168 -3.07609 -0.00008 0.00597 -0.01332 -0.00736 -3.08345 D169 -3.07694 -0.00182 -0.02385 0.00819 -0.01562 -3.09256 D170 -0.01035 -0.00126 -0.02062 0.01447 -0.00611 -0.01647 D171 -0.07787 0.00003 -0.00330 0.00610 0.00279 -0.07508 D172 2.98872 0.00059 -0.00008 0.01238 0.01230 3.00102 D173 3.10989 0.00001 -0.00184 0.00284 0.00101 3.11090 D174 -0.03152 -0.00020 -0.00291 0.00497 0.00207 -0.02945 D175 -0.01364 0.00009 -0.00372 0.00700 0.00329 -0.01035 D176 3.12814 -0.00012 -0.00479 0.00913 0.00435 3.13249 D177 0.18038 0.00111 0.03344 0.00167 0.03510 0.21548 D178 2.22722 0.00130 0.03040 0.00434 0.03475 2.26196 D179 -1.88837 0.00130 0.02889 0.00412 0.03302 -1.85535 D180 -2.98028 0.00101 0.03542 -0.00272 0.03269 -2.94759 D181 -0.93344 0.00120 0.03238 -0.00005 0.03234 -0.90110 D182 1.23416 0.00120 0.03087 -0.00027 0.03061 1.26477 D183 3.12903 0.00017 0.00670 -0.00286 0.00383 3.13287 D184 -0.02926 0.00021 0.00113 0.00173 0.00285 -0.02641 D185 -0.01237 -0.00004 0.00562 -0.00073 0.00490 -0.00748 D186 3.11251 0.00000 0.00005 0.00386 0.00392 3.11643 D187 -3.10540 -0.00024 0.00131 -0.00579 -0.00448 -3.10988 D188 0.03661 -0.00013 -0.00044 -0.00459 -0.00503 0.03158 D189 0.01951 -0.00020 -0.00426 -0.00121 -0.00545 0.01406 D190 -3.12166 -0.00009 -0.00600 0.00000 -0.00601 -3.12767 D191 0.01694 0.00004 0.00160 0.00063 0.00224 0.01917 D192 -3.05183 -0.00061 -0.00146 -0.00578 -0.00722 -3.05905 D193 -3.12423 0.00016 -0.00016 0.00184 0.00168 -3.12255 D194 0.09018 -0.00049 -0.00322 -0.00458 -0.00778 0.08241 D195 0.66026 -0.00042 -0.00839 -0.03309 -0.04148 0.61878 D196 2.74798 -0.00096 -0.01496 -0.03195 -0.04691 2.70107 D197 -1.38643 -0.00139 -0.01301 -0.03360 -0.04661 -1.43304 D198 -2.55641 0.00021 -0.00518 -0.02662 -0.03179 -2.58820 D199 -0.46869 -0.00034 -0.01175 -0.02548 -0.03722 -0.50591 D200 1.68009 -0.00077 -0.00979 -0.02713 -0.03693 1.64316 D201 -0.94037 -0.00001 -0.00419 -0.00168 -0.00587 -0.94624 D202 -3.03018 -0.00013 -0.00337 -0.00186 -0.00523 -3.03542 D203 1.16608 -0.00018 -0.00348 -0.00143 -0.00491 1.16117 D204 1.13223 0.00029 -0.00368 -0.00028 -0.00396 1.12827 D205 -0.95758 0.00016 -0.00286 -0.00046 -0.00332 -0.96090 D206 -3.04450 0.00011 -0.00297 -0.00003 -0.00299 -3.04750 D207 -3.11543 -0.00007 -0.00566 0.00070 -0.00496 -3.12039 D208 1.07794 -0.00020 -0.00484 0.00052 -0.00433 1.07362 D209 -1.00898 -0.00025 -0.00495 0.00095 -0.00400 -1.01298 D210 -1.14494 0.00053 0.00282 0.00076 0.00358 -1.14136 D211 3.04742 0.00044 0.00290 0.00060 0.00351 3.05093 D212 0.94391 0.00067 0.00211 0.00075 0.00285 0.94676 D213 3.06245 0.00000 -0.00292 0.00342 0.00050 3.06295 D214 0.97162 -0.00009 -0.00284 0.00326 0.00043 0.97205 D215 -1.13189 0.00014 -0.00363 0.00341 -0.00023 -1.13212 D216 1.04706 -0.00032 0.00154 0.00140 0.00295 1.05001 D217 -1.04377 -0.00041 0.00163 0.00125 0.00288 -1.04089 D218 3.13590 -0.00017 0.00083 0.00139 0.00223 3.13813 D219 -0.91948 0.00034 0.00493 -0.00501 -0.00007 -0.91956 D220 -3.01457 0.00038 0.00497 -0.00439 0.00058 -3.01398 D221 1.19726 0.00048 0.00851 -0.00618 0.00234 1.19960 D222 1.18205 -0.00021 0.00142 -0.00413 -0.00269 1.17936 D223 -0.91304 -0.00017 0.00147 -0.00351 -0.00203 -0.91507 D224 -2.98439 -0.00007 0.00501 -0.00529 -0.00028 -2.98467 D225 -3.06561 -0.00027 -0.00080 -0.00142 -0.00222 -3.06784 D226 1.12249 -0.00023 -0.00075 -0.00081 -0.00156 1.12092 D227 -0.94887 -0.00013 0.00279 -0.00259 0.00019 -0.94868 D228 -1.08933 0.00026 -0.01005 0.00642 -0.00363 -1.09296 D229 3.10662 0.00054 -0.00641 0.00499 -0.00143 3.10519 D230 1.00476 0.00037 -0.00990 0.00653 -0.00336 1.00139 D231 -3.13888 -0.00052 -0.01359 0.00491 -0.00868 3.13563 D232 1.05707 -0.00024 -0.00995 0.00348 -0.00647 1.05060 D233 -1.04479 -0.00041 -0.01344 0.00503 -0.00841 -1.05320 D234 1.12196 -0.00027 -0.00671 0.00078 -0.00593 1.11603 D235 -0.96527 0.00000 -0.00307 -0.00065 -0.00373 -0.96900 D236 -3.06713 -0.00017 -0.00657 0.00090 -0.00567 -3.07280 D237 -3.10370 -0.00061 0.00299 -0.02476 -0.02173 -3.12543 D238 0.07731 -0.00100 -0.00864 -0.02414 -0.03276 0.04455 D239 -0.04341 -0.00042 0.00349 -0.00907 -0.00558 -0.04899 D240 3.13760 -0.00081 -0.00814 -0.00845 -0.01661 3.12099 D241 3.09205 0.00055 0.01520 0.01156 0.02680 3.11885 D242 -0.12176 0.00067 0.01374 0.01213 0.02590 -0.09586 D243 0.02295 0.00081 0.01518 -0.00259 0.01258 0.03553 D244 3.09233 0.00093 0.01371 -0.00202 0.01167 3.10400 D245 -3.11827 0.00003 -0.00871 0.00812 -0.00056 -3.11883 D246 0.03468 -0.00019 -0.01681 0.01280 -0.00400 0.03067 D247 -0.01307 0.00032 0.00201 0.00760 0.00963 -0.00344 D248 3.13988 0.00010 -0.00610 0.01228 0.00618 -3.13713 D249 -0.17908 0.00012 0.00404 0.01142 0.01546 -0.16362 D250 1.86931 0.00016 0.00584 0.01316 0.01900 1.88831 D251 -2.26436 0.00096 0.00828 0.01128 0.01956 -2.24481 D252 3.00105 -0.00027 -0.00736 0.01201 0.00466 3.00570 D253 -1.23375 -0.00023 -0.00556 0.01375 0.00819 -1.22555 D254 0.91576 0.00057 -0.00312 0.01187 0.00875 0.92452 D255 3.13186 0.00013 0.00854 -0.00572 0.00283 3.13469 D256 -0.00421 0.00040 0.01095 -0.00445 0.00651 0.00230 D257 0.00170 -0.00009 0.00036 -0.00101 -0.00062 0.00108 D258 -3.13437 0.00018 0.00277 0.00026 0.00306 -3.13132 D259 3.13805 -0.00045 0.00166 -0.00628 -0.00460 3.13345 D260 -0.01745 0.00006 0.00868 -0.00783 0.00086 -0.01658 D261 0.00197 -0.00018 0.00406 -0.00501 -0.00092 0.00104 D262 3.12966 0.00033 0.01108 -0.00656 0.00454 3.13420 D263 0.00762 -0.00066 -0.02163 0.01123 -0.01040 -0.00278 D264 -3.06492 -0.00089 -0.02014 0.01068 -0.00946 -3.07438 D265 3.13530 -0.00015 -0.01463 0.00968 -0.00492 3.13038 D266 0.06275 -0.00038 -0.01313 0.00913 -0.00398 0.05877 D267 0.45843 0.00056 0.01220 0.03416 0.04636 0.50479 D268 2.52325 0.00055 0.00844 0.03576 0.04421 2.56746 D269 -1.57706 0.00060 0.01491 0.03205 0.04696 -1.53011 D270 -2.75441 0.00070 0.01070 0.03473 0.04544 -2.70897 D271 -0.68959 0.00069 0.00694 0.03634 0.04329 -0.64629 D272 1.49328 0.00075 0.01341 0.03263 0.04604 1.53932 D273 -0.98735 -0.00026 0.01660 -0.01419 0.00240 -0.98494 D274 -3.07896 -0.00031 0.01470 -0.01281 0.00189 -3.07707 D275 1.11298 -0.00026 0.01448 -0.01176 0.00272 1.11569 D276 1.07191 0.00010 0.01918 -0.01316 0.00602 1.07793 D277 -1.01971 0.00005 0.01729 -0.01179 0.00551 -1.01420 D278 -3.11096 0.00011 0.01706 -0.01073 0.00633 -3.10462 D279 3.10834 0.00029 0.01489 -0.00984 0.00504 3.11337 D280 1.01672 0.00025 0.01299 -0.00847 0.00452 1.02125 D281 -1.07452 0.00030 0.01277 -0.00741 0.00535 -1.06917 D282 -1.14292 -0.00024 -0.01078 0.00883 -0.00194 -1.14486 D283 3.06058 -0.00028 -0.00857 0.00723 -0.00134 3.05924 D284 0.96816 -0.00025 -0.00766 0.00640 -0.00126 0.96689 D285 3.04785 0.00025 -0.01039 0.01078 0.00040 3.04825 D286 0.96817 0.00020 -0.00818 0.00918 0.00100 0.96917 D287 -1.12425 0.00024 -0.00727 0.00835 0.00107 -1.12318 D288 1.01468 0.00001 -0.00950 0.00914 -0.00036 1.01431 D289 -1.06501 -0.00003 -0.00730 0.00754 0.00024 -1.06477 D290 3.12576 0.00000 -0.00639 0.00670 0.00031 3.12607 D291 -0.91586 0.00022 0.01532 -0.00894 0.00638 -0.90948 D292 -2.99841 0.00001 0.01514 -0.00880 0.00633 -2.99208 D293 1.20361 0.00015 0.01764 -0.00988 0.00775 1.21136 D294 1.16706 0.00029 0.01355 -0.00703 0.00652 1.17359 D295 -0.91549 0.00008 0.01336 -0.00689 0.00648 -0.90902 D296 -2.99666 0.00022 0.01587 -0.00798 0.00790 -2.98876 D297 -3.08160 0.00020 0.00802 -0.00383 0.00419 -3.07741 D298 1.11903 -0.00002 0.00784 -0.00369 0.00415 1.12318 D299 -0.96213 0.00012 0.01035 -0.00478 0.00557 -0.95657 D300 -1.09200 0.00030 0.00676 -0.00774 -0.00099 -1.09299 D301 3.09986 0.00021 0.00565 -0.00719 -0.00153 3.09833 D302 1.00533 0.00020 0.00592 -0.00706 -0.00114 1.00420 D303 -3.13658 0.00002 0.00736 -0.00956 -0.00220 -3.13878 D304 1.05529 -0.00007 0.00626 -0.00901 -0.00275 1.05254 D305 -1.03924 -0.00008 0.00653 -0.00888 -0.00235 -1.04160 D306 1.12294 -0.00012 0.01302 -0.01218 0.00083 1.12377 D307 -0.96838 -0.00021 0.01191 -0.01163 0.00028 -0.96810 D308 -3.06291 -0.00022 0.01218 -0.01150 0.00068 -3.06223 Item Value Threshold Converged? Maximum Force 0.005197 0.000450 NO RMS Force 0.000754 0.000300 NO Maximum Displacement 0.298852 0.001800 NO RMS Displacement 0.057598 0.001200 NO Predicted change in Energy=-8.489576D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 21:08:27 2017, MaxMem= 2147483648 cpu: 119.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.93D-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 0.010306 -0.014544 -1.105414 2 33 0 -1.857505 -0.132279 0.861635 3 33 0 1.867632 0.132764 0.871972 4 6 0 -3.569609 -0.940635 0.192718 5 6 0 -3.580844 -2.142353 -0.560399 6 6 0 -4.813876 -2.695626 -0.942549 7 1 0 -4.823972 -3.601863 -1.546172 8 6 0 -6.017938 -2.110343 -0.565601 9 1 0 -6.964847 -2.550462 -0.876958 10 6 0 -6.003599 -0.965864 0.230099 11 1 0 -6.948127 -0.528496 0.546376 12 6 0 -4.799126 -0.370364 0.628206 13 6 0 -2.318445 -2.873869 -1.015050 14 1 0 -1.460792 -2.463760 -0.473344 15 6 0 -2.350205 -4.380094 -0.684466 16 1 0 -2.554180 -4.544364 0.380759 17 1 0 -1.377542 -4.825216 -0.927541 18 1 0 -3.120481 -4.902072 -1.266772 19 6 0 -2.072535 -2.666867 -2.523729 20 1 0 -2.875918 -3.141282 -3.104211 21 1 0 -1.114174 -3.116059 -2.818677 22 1 0 -2.051965 -1.601462 -2.784250 23 6 0 -4.847967 0.821484 1.587828 24 1 0 -3.993894 1.472983 1.373574 25 6 0 -6.107691 1.700608 1.474588 26 1 0 -6.288727 2.023933 0.442149 27 1 0 -5.978815 2.594093 2.099038 28 1 0 -7.001490 1.172654 1.833158 29 6 0 -4.706420 0.306726 3.038495 30 1 0 -5.556493 -0.344083 3.285345 31 1 0 -4.695109 1.148260 3.745093 32 1 0 -3.780891 -0.267262 3.164120 33 6 0 -1.857018 1.772213 0.118130 34 6 0 -2.409226 2.177410 -1.137732 35 6 0 -2.344513 3.532736 -1.506328 36 1 0 -2.787931 3.839239 -2.452411 37 6 0 -1.726503 4.478572 -0.699249 38 1 0 -1.686153 5.523072 -1.006757 39 6 0 -1.143169 4.076794 0.502762 40 1 0 -0.646321 4.816582 1.126220 41 6 0 -1.188002 2.744435 0.926602 42 6 0 -3.093738 1.236282 -2.126151 43 1 0 -2.967041 0.211389 -1.772535 44 6 0 -4.607823 1.518392 -2.197848 45 1 0 -5.069996 1.436052 -1.211584 46 1 0 -5.093873 0.795738 -2.866292 47 1 0 -4.786085 2.530215 -2.587359 48 6 0 -2.487598 1.320294 -3.543479 49 1 0 -2.682770 2.298392 -4.002192 50 1 0 -2.942643 0.551453 -4.182162 51 1 0 -1.402276 1.159872 -3.525025 52 6 0 -0.585933 2.401683 2.288513 53 1 0 -0.336086 1.336629 2.294491 54 6 0 0.719054 3.152948 2.606579 55 1 0 1.447934 3.043467 1.795514 56 1 0 1.159593 2.739361 3.522762 57 1 0 0.544728 4.224192 2.774278 58 6 0 -1.642334 2.631561 3.388905 59 1 0 -1.925170 3.692736 3.428993 60 1 0 -1.241454 2.339781 4.369436 61 1 0 -2.541644 2.037464 3.190465 62 6 0 3.569622 0.948071 0.183104 63 6 0 3.564985 2.145974 -0.576287 64 6 0 4.791027 2.699941 -0.980954 65 1 0 4.789031 3.603601 -1.588481 66 6 0 6.002115 2.117905 -0.623213 67 1 0 6.942897 2.557509 -0.953356 68 6 0 6.004020 0.978177 0.179854 69 1 0 6.954824 0.544181 0.481413 70 6 0 4.808325 0.384162 0.603937 71 6 0 2.295678 2.874321 -1.015677 72 1 0 1.443675 2.454880 -0.472411 73 6 0 2.321684 4.377705 -0.671078 74 1 0 2.523546 4.532087 0.395876 75 1 0 1.347068 4.820607 -0.910366 76 1 0 3.090973 4.907634 -1.247622 77 6 0 2.040827 2.679673 -2.524663 78 1 0 2.839178 3.161124 -3.106297 79 1 0 1.079602 3.128879 -2.809498 80 1 0 2.021703 1.616377 -2.793567 81 6 0 4.874827 -0.799256 1.572742 82 1 0 4.027930 -1.463700 1.365906 83 6 0 6.148422 -1.659970 1.465858 84 1 0 6.333624 -1.994453 0.437762 85 1 0 6.036934 -2.546134 2.103634 86 1 0 7.033833 -1.110788 1.813560 87 6 0 4.734254 -0.276469 3.021358 88 1 0 5.576054 0.389028 3.257321 89 1 0 4.742044 -1.114022 3.732599 90 1 0 3.800895 0.283333 3.151487 91 6 0 1.844997 -1.773247 0.130178 92 6 0 2.377856 -2.190064 -1.131985 93 6 0 2.266702 -3.540398 -1.508932 94 1 0 2.692912 -3.854822 -2.460092 95 6 0 1.622291 -4.470227 -0.704552 96 1 0 1.542618 -5.510069 -1.019985 97 6 0 1.066862 -4.059861 0.507870 98 1 0 0.555978 -4.789072 1.132295 99 6 0 1.160885 -2.734259 0.942962 100 6 0 3.104847 -1.266503 -2.107015 101 1 0 2.994605 -0.238690 -1.757482 102 6 0 4.613206 -1.587371 -2.132486 103 1 0 5.044597 -1.517217 -1.131343 104 1 0 5.138255 -0.877576 -2.784693 105 1 0 4.777701 -2.604132 -2.515523 106 6 0 2.537719 -1.335155 -3.540646 107 1 0 2.703045 -2.323171 -3.989965 108 1 0 3.044531 -0.590690 -4.169067 109 1 0 1.460455 -1.126592 -3.554899 110 6 0 0.603806 -2.389453 2.322681 111 1 0 0.345855 -1.326540 2.333179 112 6 0 -0.682503 -3.148106 2.692953 113 1 0 -1.441347 -3.048022 1.908521 114 1 0 -1.091684 -2.730710 3.621655 115 1 0 -0.495067 -4.217259 2.861219 116 6 0 1.702488 -2.605733 3.383217 117 1 0 2.001388 -3.662893 3.411589 118 1 0 1.333290 -2.320313 4.377951 119 1 0 2.584842 -1.998243 3.152426 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762616 0.0448532 0.0391158 Leave Link 202 at Wed Mar 8 21:08:27 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9625.4000257609 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= -0.3531235238 Hartrees. Nuclear repulsion after empirical dispersion term = 9625.0469022371 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 21:08:28 2017, MaxMem= 2147483648 cpu: 1.2 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135836 LenP2D= 282378. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.95D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.62D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.6796643324 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= 1466 1475 1478 1488 1499 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 21:17:57 2017, MaxMem= 2147483648 cpu: 3134.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 21:17:57 2017, MaxMem= 2147483648 cpu: 3.3 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.003532 -0.000015 -0.000490 Ang= -0.41 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.78922438309 Leave Link 401 at Wed Mar 8 21:18:43 2017, MaxMem= 2147483648 cpu: 253.4 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.64847724742 DIIS: error= 1.34D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.64847724742 IErMin= 1 ErrMin= 1.34D-03 ErrMax= 1.34D-03 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.50D-03 BMatP= 7.50D-03 IDIUse=3 WtCom= 9.87D-01 WtEn= 1.34D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.447 Goal= None Shift= 0.000 GapD= 0.447 DampG=2.000 DampE=1.000 DampFc=2.0000 IDamp=-1. RMSDP=1.02D-04 MaxDP=1.02D-02 OVMax= 1.32D-02 Cycle 2 Pass 0 IDiag 1: RMSU= 1.02D-04 CP: 9.99D-01 E= -6346.66051880031 Delta-E= -0.012041552887 Rises=F Damp=F DIIS: error= 1.30D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66051880031 IErMin= 2 ErrMin= 1.30D-04 ErrMax= 1.30D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.92D-05 BMatP= 7.50D-03 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.30D-03 Coeff-Com: 0.113D-01 0.989D+00 Coeff-En: 0.000D+00 0.100D+01 Coeff: 0.113D-01 0.989D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.47D-05 MaxDP=6.42D-03 DE=-1.20D-02 OVMax= 1.01D-02 Cycle 3 Pass 0 IDiag 1: RMSU= 4.39D-05 CP: 1.00D+00 9.21D-01 E= -6346.65990553250 Delta-E= 0.000613267803 Rises=F Damp=F DIIS: error= 3.96D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66051880031 IErMin= 2 ErrMin= 1.30D-04 ErrMax= 3.96D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.88D-04 BMatP= 8.92D-05 IDIUse=3 WtCom= 3.34D-01 WtEn= 6.66D-01 Coeff-Com: -0.172D-02 0.730D+00 0.272D+00 Coeff-En: 0.000D+00 0.808D+00 0.192D+00 Coeff: -0.574D-03 0.782D+00 0.219D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.22D-05 MaxDP=2.69D-03 DE= 6.13D-04 OVMax= 5.88D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 5.22D-06 CP: 9.99D-01 9.59D-01 5.17D-01 E= -6346.66060853923 Delta-E= -0.000703006726 Rises=F Damp=F DIIS: error= 4.52D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66060853923 IErMin= 4 ErrMin= 4.52D-05 ErrMax= 4.52D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.93D-05 BMatP= 8.92D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.194D-02 0.410D+00 0.829D-01 0.509D+00 Coeff: -0.194D-02 0.410D+00 0.829D-01 0.509D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=8.35D-06 MaxDP=1.21D-03 DE=-7.03D-04 OVMax= 1.71D-03 Cycle 5 Pass 0 IDiag 1: RMSU= 1.99D-06 CP: 9.99D-01 9.74D-01 3.42D-01 6.19D-01 E= -6346.66063193702 Delta-E= -0.000023397786 Rises=F Damp=F DIIS: error= 2.04D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66063193702 IErMin= 5 ErrMin= 2.04D-05 ErrMax= 2.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.79D-06 BMatP= 1.93D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.922D-03 0.179D+00 0.226D-01 0.324D+00 0.475D+00 Coeff: -0.922D-03 0.179D+00 0.226D-01 0.324D+00 0.475D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=2.18D-04 DE=-2.34D-05 OVMax= 3.75D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 6 Pass 1 IDiag 1: E= -6346.66139017058 Delta-E= -0.000758233562 Rises=F Damp=F DIIS: error= 3.77D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66139017058 IErMin= 1 ErrMin= 3.77D-05 ErrMax= 3.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.79D-06 BMatP= 8.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.15D-06 MaxDP=2.18D-04 DE=-7.58D-04 OVMax= 1.34D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 2.33D-05 CP: 1.00D+00 E= -6346.66139644028 Delta-E= -0.000006269702 Rises=F Damp=F DIIS: error= 3.06D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66139644028 IErMin= 2 ErrMin= 3.06D-05 ErrMax= 3.06D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.10D-06 BMatP= 8.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.295D+00 0.705D+00 Coeff: 0.295D+00 0.705D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.34D-06 MaxDP=7.55D-04 DE=-6.27D-06 OVMax= 1.05D-03 Cycle 8 Pass 1 IDiag 1: RMSU= 4.31D-06 CP: 1.00D+00 9.83D-01 E= -6346.66138735747 Delta-E= 0.000009082813 Rises=F Damp=F DIIS: error= 6.66D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66139644028 IErMin= 2 ErrMin= 3.06D-05 ErrMax= 6.66D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.09D-05 BMatP= 3.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.156D-01 0.647D+00 0.337D+00 Coeff: 0.156D-01 0.647D+00 0.337D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.62D-06 MaxDP=3.40D-04 DE= 9.08D-06 OVMax= 8.10D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 1.47D-06 CP: 1.00D+00 9.96D-01 5.02D-01 E= -6346.66139971427 Delta-E= -0.000012356806 Rises=F Damp=F DIIS: error= 9.53D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66139971427 IErMin= 4 ErrMin= 9.53D-06 ErrMax= 9.53D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-07 BMatP= 3.10D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.639D-02 0.395D+00 0.228D+00 0.383D+00 Coeff: -0.639D-02 0.395D+00 0.228D+00 0.383D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.00D-07 MaxDP=1.22D-04 DE=-1.24D-05 OVMax= 2.15D-04 Cycle 10 Pass 1 IDiag 1: RMSU= 3.85D-07 CP: 1.00D+00 9.99D-01 4.91D-01 6.96D-01 E= -6346.66140008340 Delta-E= -0.000000369128 Rises=F Damp=F DIIS: error= 2.58D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66140008340 IErMin= 5 ErrMin= 2.58D-06 ErrMax= 2.58D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 3.50D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.485D-02 0.197D+00 0.116D+00 0.246D+00 0.446D+00 Coeff: -0.485D-02 0.197D+00 0.116D+00 0.246D+00 0.446D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.57D-07 MaxDP=5.10D-05 DE=-3.69D-07 OVMax= 6.78D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.60D-07 CP: 1.00D+00 1.00D+00 4.69D-01 6.49D-01 5.97D-01 E= -6346.66140010750 Delta-E= -0.000000024102 Rises=F Damp=F DIIS: error= 9.04D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.66140010750 IErMin= 6 ErrMin= 9.04D-07 ErrMax= 9.04D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.05D-09 BMatP= 2.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.219D-02 0.705D-01 0.424D-01 0.101D+00 0.296D+00 0.492D+00 Coeff: -0.219D-02 0.705D-01 0.424D-01 0.101D+00 0.296D+00 0.492D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.96D-08 MaxDP=1.32D-05 DE=-2.41D-08 OVMax= 1.99D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 4.55D-08 CP: 1.00D+00 1.00D+00 4.68D-01 6.32D-01 6.68D-01 CP: 7.76D-01 E= -6346.66140011064 Delta-E= -0.000000003141 Rises=F Damp=F DIIS: error= 5.53D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66140011064 IErMin= 7 ErrMin= 5.53D-07 ErrMax= 5.53D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.18D-10 BMatP= 3.05D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.993D-03 0.266D-01 0.163D-01 0.423D-01 0.161D+00 0.368D+00 Coeff-Com: 0.387D+00 Coeff: -0.993D-03 0.266D-01 0.163D-01 0.423D-01 0.161D+00 0.368D+00 Coeff: 0.387D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.63D-08 MaxDP=3.98D-06 DE=-3.14D-09 OVMax= 8.43D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 1.91D-08 CP: 1.00D+00 1.00D+00 4.69D-01 6.36D-01 6.64D-01 CP: 7.33D-01 7.08D-01 E= -6346.66140011169 Delta-E= -0.000000001048 Rises=F Damp=F DIIS: error= 1.38D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.66140011169 IErMin= 8 ErrMin= 1.38D-07 ErrMax= 1.38D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.26D-11 BMatP= 8.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.329D-03 0.718D-02 0.460D-02 0.139D-01 0.651D-01 0.176D+00 Coeff-Com: 0.266D+00 0.468D+00 Coeff: -0.329D-03 0.718D-02 0.460D-02 0.139D-01 0.651D-01 0.176D+00 Coeff: 0.266D+00 0.468D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.61D-09 MaxDP=1.26D-06 DE=-1.05D-09 OVMax= 3.05D-06 Cycle 14 Pass 1 IDiag 1: RMSU= 5.51D-09 CP: 1.00D+00 1.00D+00 4.69D-01 6.37D-01 6.64D-01 CP: 7.46D-01 7.34D-01 7.68D-01 E= -6346.66140011089 Delta-E= 0.000000000800 Rises=F Damp=F DIIS: error= 6.26D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -6346.66140011169 IErMin= 9 ErrMin= 6.26D-08 ErrMax= 6.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-11 BMatP= 8.26D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.117D-03 0.187D-02 0.128D-02 0.468D-02 0.254D-01 0.768D-01 Coeff-Com: 0.135D+00 0.319D+00 0.436D+00 Coeff: -0.117D-03 0.187D-02 0.128D-02 0.468D-02 0.254D-01 0.768D-01 Coeff: 0.135D+00 0.319D+00 0.436D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.89D-09 MaxDP=7.68D-07 DE= 8.00D-10 OVMax= 1.41D-06 SCF Done: E(RB97D) = -6346.66140011 A.U. after 14 cycles NFock= 14 Conv=0.39D-08 -V/T= 2.0027 KE= 6.329883869756D+03 PE=-3.429262390763D+04 EE= 1.199103173553D+04 Leave Link 502 at Wed Mar 8 21:30:20 2017, MaxMem= 2147483648 cpu: 3857.8 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135836 LenP2D= 282378. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 21:30:30 2017, MaxMem= 2147483648 cpu: 55.3 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 21:30:30 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 21:32:12 2017, MaxMem= 2147483648 cpu: 574.3 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 3.30876263D-02-2.23748429D-02-4.98653886D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000005382 -0.000231659 -0.000866227 2 33 -0.000233897 -0.000089446 0.000673860 3 33 0.000521904 0.000430744 0.000236832 4 6 0.000040345 -0.000139952 -0.000192438 5 6 0.000128624 -0.000251028 -0.000066558 6 6 -0.000119018 -0.000130122 -0.000147045 7 1 -0.000114033 0.000305131 0.000132708 8 6 -0.000008848 -0.000178012 -0.000126805 9 1 0.000164749 0.000285181 0.000083324 10 6 -0.000054711 0.000118124 0.000195585 11 1 0.000397824 -0.000027259 -0.000108453 12 6 -0.000524532 0.000093542 -0.000374887 13 6 -0.000077072 -0.000428068 0.000309038 14 1 0.000187500 -0.000075251 0.000352495 15 6 -0.000140560 0.000558881 -0.000272215 16 1 0.000071394 0.000085489 0.000145663 17 1 0.000046497 -0.000059764 -0.000007234 18 1 -0.000061775 -0.000206547 0.000123755 19 6 -0.000121940 0.000236732 0.000258467 20 1 -0.000023058 -0.000048348 -0.000156592 21 1 0.000055407 -0.000070177 -0.000158275 22 1 0.000182782 0.000220143 -0.000010518 23 6 -0.000074469 -0.000394674 0.000071572 24 1 -0.000046345 0.000082943 -0.000038297 25 6 0.000568849 0.000108445 0.000007809 26 1 -0.000205672 0.000007710 -0.000002645 27 1 -0.000085190 -0.000030767 0.000040473 28 1 -0.000202792 0.000030781 -0.000035445 29 6 -0.000174802 -0.000026458 -0.000364711 30 1 -0.000036488 -0.000029898 0.000104641 31 1 -0.000016896 0.000083531 0.000165675 32 1 0.000089831 -0.000066319 0.000050330 33 6 0.000231411 -0.000192081 -0.000130583 34 6 -0.000502431 0.000134625 -0.000233309 35 6 -0.000084426 0.000164787 -0.000116901 36 1 0.000218981 0.000038336 0.000265096 37 6 -0.000006318 -0.000011608 -0.000117823 38 1 0.000125894 -0.000207581 0.000236251 39 6 0.000045656 0.000178678 0.000138305 40 1 -0.000068115 -0.000399673 -0.000207823 41 6 0.000046147 0.000782647 -0.000187605 42 6 0.000054916 -0.000054344 0.000145264 43 1 0.000156395 -0.000060974 -0.000062470 44 6 0.000577162 0.000077451 0.000187506 45 1 -0.000021680 -0.000122133 0.000253081 46 1 -0.000085992 -0.000083100 -0.000024618 47 1 -0.000189138 -0.000021733 0.000013414 48 6 -0.000219352 0.000141764 0.000403091 49 1 0.000053343 0.000075903 -0.000163978 50 1 -0.000031973 -0.000041375 -0.000157880 51 1 0.000145013 0.000011882 -0.000107691 52 6 -0.000516277 0.000203841 -0.000109916 53 1 -0.000036378 0.000002990 -0.000055017 54 6 -0.000192936 -0.000613544 0.000230643 55 1 0.000143919 0.000072594 -0.000086332 56 1 -0.000001695 0.000018886 0.000008730 57 1 0.000130316 0.000194983 0.000004297 58 6 0.000301590 -0.000016873 -0.000290682 59 1 -0.000116890 0.000036247 -0.000004984 60 1 -0.000061576 0.000086977 0.000165985 61 1 -0.000001083 0.000146225 0.000134868 62 6 0.000335093 -0.000139998 -0.000104279 63 6 0.000312786 0.000359331 -0.000182307 64 6 -0.000015577 -0.000059731 -0.000125004 65 1 0.000060217 -0.000149011 0.000273044 66 6 0.000104519 0.000179510 -0.000083326 67 1 -0.000206774 -0.000205780 0.000180773 68 6 0.000007843 0.000186807 0.000102517 69 1 -0.000453790 0.000022074 -0.000255391 70 6 -0.000125620 -0.000362052 -0.000263804 71 6 -0.000016170 0.000356076 -0.000100880 72 1 -0.000382697 0.000154573 0.000125938 73 6 0.000363773 -0.000644276 0.000124469 74 1 -0.000061525 0.000095376 0.000044549 75 1 -0.000122306 0.000099761 -0.000059433 76 1 -0.000011738 0.000169827 -0.000015169 77 6 0.000154145 0.000146662 0.000415977 78 1 -0.000003077 -0.000082034 -0.000141700 79 1 -0.000041314 -0.000085483 -0.000114298 80 1 -0.000097662 -0.000320026 0.000075736 81 6 0.000361493 0.000444407 -0.000045882 82 1 0.000039696 0.000025618 -0.000040480 83 6 -0.000648733 -0.000061860 0.000000596 84 1 0.000313870 0.000115384 0.000262786 85 1 0.000117967 -0.000009778 0.000049127 86 1 0.000233823 -0.000188159 0.000225140 87 6 0.000199035 -0.000282059 -0.000432043 88 1 -0.000008485 0.000034994 0.000075789 89 1 -0.000057399 0.000063308 0.000217321 90 1 -0.000214534 0.000039524 -0.000129744 91 6 0.000327854 -0.000190524 0.000213683 92 6 0.000229977 0.000108496 -0.000006961 93 6 -0.000157658 -0.000324296 -0.000098495 94 1 -0.000152544 0.000186602 0.000278461 95 6 0.000118308 -0.000090535 -0.000163057 96 1 -0.000127586 0.000301192 0.000006798 97 6 0.000274687 0.000035029 0.000134138 98 1 0.000172041 0.000111185 -0.000715501 99 6 0.000288600 -0.000603572 -0.000116632 100 6 0.000397199 -0.000140280 0.000140077 101 1 -0.000280694 0.000275893 -0.000087932 102 6 -0.000610365 -0.000129111 0.000256059 103 1 -0.000122264 -0.000179655 -0.000479105 104 1 0.000099655 0.000120605 -0.000076740 105 1 0.000107251 -0.000021890 -0.000030107 106 6 0.000085743 0.000144245 0.000482971 107 1 -0.000046929 -0.000023191 -0.000114461 108 1 0.000006572 -0.000052535 -0.000144028 109 1 -0.000221939 -0.000088943 0.000105066 110 6 -0.000118259 -0.000392365 -0.000027076 111 1 -0.000184858 0.000061448 -0.000096583 112 6 0.000089559 0.000636933 -0.000116119 113 1 -0.000216991 -0.000255842 -0.000307370 114 1 -0.000059656 -0.000081381 0.000123588 115 1 -0.000240317 0.000046175 0.000232697 116 6 -0.000187469 -0.000074152 -0.000073394 117 1 0.000075584 -0.000044422 0.000038352 118 1 0.000066461 0.000121049 0.000180457 119 1 0.000028472 -0.000066570 0.000228393 ------------------------------------------------------------------- Cartesian Forces: Max 0.000866227 RMS 0.000219935 Leave Link 716 at Wed Mar 8 21:32:12 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.001804826 RMS 0.000323510 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 = .32351D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 20 22 23 24 25 26 27 DE= -8.76D-04 DEPred=-8.49D-04 R= 1.03D+00 TightC=F SS= 1.41D+00 RLast= 2.28D-01 DXNew= 8.4090D-02 6.8327D-01 Trust test= 1.03D+00 RLast= 2.28D-01 DXMaxT set to 8.41D-02 ITU= 1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 1 0 -1 0 ITU= -1 0 -1 0 0 1 0 Eigenvalues --- 0.00250 0.00275 0.00278 0.00282 0.00309 Eigenvalues --- 0.00315 0.00320 0.00335 0.00382 0.00387 Eigenvalues --- 0.00395 0.00403 0.00405 0.00408 0.00437 Eigenvalues --- 0.00448 0.00451 0.00479 0.00491 0.00495 Eigenvalues --- 0.00536 0.00637 0.00777 0.00966 0.01090 Eigenvalues --- 0.01168 0.01179 0.01253 0.01322 0.01331 Eigenvalues --- 0.01376 0.01382 0.01437 0.01487 0.01551 Eigenvalues --- 0.01749 0.01892 0.02038 0.02086 0.02125 Eigenvalues --- 0.02174 0.02274 0.02280 0.02288 0.02291 Eigenvalues --- 0.02312 0.02333 0.02347 0.02353 0.02380 Eigenvalues --- 0.02386 0.02395 0.02400 0.02429 0.02446 Eigenvalues --- 0.02458 0.02478 0.02602 0.02664 0.02918 Eigenvalues --- 0.03095 0.03723 0.03751 0.03761 0.03809 Eigenvalues --- 0.03864 0.03907 0.04006 0.04155 0.04735 Eigenvalues --- 0.04881 0.04920 0.04978 0.04981 0.04994 Eigenvalues --- 0.05014 0.05088 0.05113 0.05283 0.05321 Eigenvalues --- 0.05361 0.05418 0.05424 0.05440 0.05449 Eigenvalues --- 0.05462 0.05476 0.05490 0.05515 0.05522 Eigenvalues --- 0.05526 0.05539 0.05546 0.05579 0.05620 Eigenvalues --- 0.05626 0.05631 0.05636 0.05642 0.05645 Eigenvalues --- 0.05650 0.05653 0.05656 0.05662 0.05675 Eigenvalues --- 0.05679 0.05683 0.05695 0.05714 0.05722 Eigenvalues --- 0.05737 0.05745 0.05763 0.05771 0.05780 Eigenvalues --- 0.05794 0.05844 0.05883 0.06983 0.07258 Eigenvalues --- 0.08181 0.09067 0.11178 0.11556 0.11807 Eigenvalues --- 0.12634 0.13804 0.14318 0.14506 0.14674 Eigenvalues --- 0.14879 0.15185 0.15701 0.15810 0.15946 Eigenvalues --- 0.15993 0.15996 0.15998 0.15998 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 0.16001 0.16002 0.16005 Eigenvalues --- 0.16007 0.16009 0.16026 0.16035 0.16052 Eigenvalues --- 0.16081 0.16092 0.16106 0.16134 0.16212 Eigenvalues --- 0.16422 0.16464 0.16674 0.16752 0.17154 Eigenvalues --- 0.17616 0.17718 0.18128 0.18140 0.18356 Eigenvalues --- 0.18375 0.18519 0.18590 0.18906 0.19558 Eigenvalues --- 0.19780 0.19972 0.22014 0.22058 0.22105 Eigenvalues --- 0.22194 0.23401 0.23438 0.23486 0.23547 Eigenvalues --- 0.23922 0.24339 0.24629 0.24799 0.24848 Eigenvalues --- 0.24865 0.24881 0.24913 0.25705 0.26327 Eigenvalues --- 0.26645 0.28130 0.28649 0.28781 0.28801 Eigenvalues --- 0.28925 0.28971 0.29036 0.29329 0.29385 Eigenvalues --- 0.29563 0.29609 0.29622 0.29648 0.29693 Eigenvalues --- 0.29721 0.29875 0.29894 0.30064 0.30208 Eigenvalues --- 0.30334 0.30477 0.30672 0.30791 0.32084 Eigenvalues --- 0.33304 0.34990 0.36202 0.38518 0.38777 Eigenvalues --- 0.39621 0.40124 0.40816 0.41446 0.42047 Eigenvalues --- 0.43226 0.43826 0.44154 0.44251 0.44884 Eigenvalues --- 0.45520 0.46566 0.46910 0.47135 0.47353 Eigenvalues --- 0.47485 0.47573 0.47601 0.47702 0.47732 Eigenvalues --- 0.47811 0.47895 0.47930 0.48084 0.48258 Eigenvalues --- 0.48573 0.48707 0.49850 0.50065 0.50214 Eigenvalues --- 0.50451 0.50462 0.50743 0.51097 0.51129 Eigenvalues --- 0.51142 0.51162 0.51196 0.51217 0.51228 Eigenvalues --- 0.51259 0.51279 0.51282 0.51284 0.51290 Eigenvalues --- 0.51294 0.51307 0.51316 0.51321 0.51328 Eigenvalues --- 0.51333 0.51335 0.51337 0.51354 0.51362 Eigenvalues --- 0.51367 0.51376 0.51383 0.51396 0.51406 Eigenvalues --- 0.51419 0.51421 0.51427 0.51429 0.51432 Eigenvalues --- 0.51449 0.51468 0.51469 0.51474 0.51489 Eigenvalues --- 0.51502 0.51514 0.51525 0.51562 0.51570 Eigenvalues --- 0.51600 0.51748 0.51902 0.52578 0.55105 Eigenvalues --- 0.57483 0.57533 0.57581 0.57606 0.57631 Eigenvalues --- 0.57645 0.57720 0.57790 0.57794 0.57878 Eigenvalues --- 0.57889 0.61926 0.67329 0.76210 0.87339 Eigenvalues --- 1.41683 En-DIIS/RFO-DIIS IScMMF= 0 using points: 27 26 25 24 23 RFO step: Lambda=-1.33426827D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.28D-04 SmlDif= 1.00D-05 RMS Error= 0.8180785044D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.46349 0.09219 0.10027 0.14853 0.19552 Iteration 1 RMS(Cart)= 0.03068914 RMS(Int)= 0.00015994 Iteration 2 RMS(Cart)= 0.00033914 RMS(Int)= 0.00000499 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000499 ITry= 1 IFail=0 DXMaxC= 1.38D-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 5.13083 0.00071 0.00757 -0.00119 0.00638 5.13721 R2 5.13415 0.00008 0.00671 -0.00409 0.00262 5.13677 R3 3.79463 0.00005 0.00281 -0.00237 0.00044 3.79507 R4 3.86350 0.00016 0.00300 -0.00187 0.00113 3.86464 R5 3.79644 -0.00003 0.00223 -0.00186 0.00037 3.79681 R6 3.86524 0.00029 0.00269 -0.00142 0.00127 3.86651 R7 2.68011 -0.00012 0.00070 -0.00074 -0.00005 2.68006 R8 2.69017 0.00034 0.00052 -0.00074 -0.00022 2.68995 R9 2.65405 -0.00023 0.00002 -0.00025 -0.00023 2.65382 R10 2.88793 0.00001 0.00048 -0.00115 -0.00068 2.88725 R11 2.05774 -0.00034 -0.00080 0.00016 -0.00064 2.05710 R12 2.62829 -0.00027 -0.00020 0.00001 -0.00019 2.62810 R13 2.05909 -0.00033 -0.00097 0.00032 -0.00065 2.05844 R14 2.63424 -0.00006 0.00017 -0.00024 -0.00007 2.63417 R15 2.05577 -0.00041 -0.00091 0.00028 -0.00063 2.05514 R16 2.64822 -0.00021 -0.00011 -0.00065 -0.00076 2.64747 R17 2.89305 -0.00014 -0.00008 -0.00113 -0.00121 2.89184 R18 2.06768 0.00010 0.00069 -0.00024 0.00045 2.06813 R19 2.91472 -0.00031 -0.00094 -0.00002 -0.00096 2.91376 R20 2.91498 0.00003 -0.00168 0.00157 -0.00010 2.91488 R21 2.07293 0.00014 0.00021 -0.00001 0.00019 2.07313 R22 2.07293 0.00005 0.00055 -0.00040 0.00015 2.07308 R23 2.07428 0.00017 0.00035 0.00010 0.00046 2.07474 R24 2.07651 0.00009 0.00035 0.00001 0.00036 2.07687 R25 2.07631 0.00009 0.00052 -0.00022 0.00030 2.07661 R26 2.07301 0.00007 0.00061 -0.00045 0.00017 2.07317 R27 2.06992 0.00007 0.00006 0.00049 0.00055 2.07047 R28 2.91078 -0.00008 -0.00131 0.00070 -0.00061 2.91018 R29 2.92111 -0.00007 -0.00113 0.00077 -0.00036 2.92074 R30 2.07289 0.00005 0.00014 0.00003 0.00017 2.07305 R31 2.07428 0.00001 0.00061 -0.00043 0.00018 2.07446 R32 2.07542 0.00005 0.00042 0.00000 0.00043 2.07584 R33 2.07622 0.00009 0.00049 -0.00019 0.00030 2.07651 R34 2.07663 0.00013 0.00046 -0.00013 0.00033 2.07695 R35 2.07169 0.00009 0.00047 -0.00028 0.00019 2.07188 R36 2.70324 -0.00044 0.00006 0.00030 0.00036 2.70360 R37 2.70332 0.00064 0.00062 -0.00055 0.00007 2.70338 R38 2.65704 -0.00026 -0.00008 -0.00035 -0.00043 2.65661 R39 2.88532 -0.00008 0.00094 -0.00111 -0.00016 2.88515 R40 2.05766 -0.00033 -0.00101 0.00043 -0.00059 2.05708 R41 2.62388 -0.00025 -0.00010 -0.00003 -0.00013 2.62375 R42 2.05899 -0.00034 -0.00091 0.00026 -0.00065 2.05835 R43 2.63651 -0.00009 -0.00004 -0.00006 -0.00010 2.63641 R44 2.05524 -0.00044 -0.00088 0.00017 -0.00071 2.05453 R45 2.64348 -0.00013 0.00018 -0.00078 -0.00060 2.64288 R46 2.88749 -0.00011 0.00071 -0.00186 -0.00114 2.88635 R47 2.06275 0.00009 0.00039 -0.00009 0.00030 2.06305 R48 2.91360 -0.00019 -0.00110 0.00016 -0.00093 2.91267 R49 2.91734 0.00000 -0.00049 -0.00009 -0.00058 2.91675 R50 2.06413 0.00024 0.00010 -0.00012 -0.00002 2.06411 R51 2.07465 0.00009 0.00045 -0.00014 0.00031 2.07495 R52 2.07636 0.00009 0.00051 -0.00018 0.00033 2.07670 R53 2.07456 0.00011 0.00027 0.00015 0.00042 2.07498 R54 2.07534 0.00008 0.00057 -0.00026 0.00031 2.07566 R55 2.07354 0.00014 0.00053 -0.00025 0.00028 2.07382 R56 2.06733 -0.00004 0.00051 -0.00017 0.00034 2.06767 R57 2.90831 -0.00028 -0.00136 -0.00007 -0.00143 2.90688 R58 2.91514 -0.00008 -0.00124 0.00086 -0.00038 2.91476 R59 2.07102 0.00016 -0.00004 0.00028 0.00023 2.07126 R60 2.07399 0.00001 0.00056 -0.00037 0.00019 2.07418 R61 2.07532 0.00006 0.00045 -0.00003 0.00042 2.07575 R62 2.07672 0.00011 0.00045 -0.00009 0.00036 2.07708 R63 2.07636 0.00014 0.00047 -0.00013 0.00034 2.07671 R64 2.07103 -0.00012 0.00023 -0.00021 0.00002 2.07105 R65 2.68026 -0.00024 0.00053 -0.00022 0.00032 2.68058 R66 2.69210 -0.00020 -0.00021 -0.00042 -0.00063 2.69147 R67 2.65492 -0.00037 -0.00027 -0.00011 -0.00038 2.65454 R68 2.88745 0.00015 0.00014 -0.00006 0.00008 2.88752 R69 2.05772 -0.00030 -0.00086 0.00021 -0.00065 2.05706 R70 2.62766 -0.00018 -0.00019 0.00004 -0.00015 2.62751 R71 2.05912 -0.00034 -0.00101 0.00033 -0.00068 2.05844 R72 2.63473 -0.00005 0.00030 -0.00058 -0.00028 2.63445 R73 2.05565 -0.00049 -0.00113 0.00052 -0.00062 2.05503 R74 2.64723 0.00005 0.00024 -0.00085 -0.00060 2.64662 R75 2.89288 0.00019 0.00034 -0.00111 -0.00077 2.89210 R76 2.06748 0.00019 0.00084 -0.00038 0.00046 2.06794 R77 2.91507 -0.00032 -0.00101 -0.00017 -0.00117 2.91390 R78 2.91525 -0.00003 -0.00114 0.00054 -0.00059 2.91466 R79 2.07265 0.00009 0.00017 0.00004 0.00021 2.07287 R80 2.07293 0.00011 0.00059 -0.00040 0.00018 2.07312 R81 2.07443 0.00010 0.00050 -0.00016 0.00034 2.07477 R82 2.07651 0.00006 0.00049 -0.00016 0.00033 2.07684 R83 2.07601 0.00009 0.00052 -0.00023 0.00029 2.07630 R84 2.07291 0.00022 0.00055 -0.00026 0.00029 2.07320 R85 2.07138 -0.00004 0.00121 -0.00089 0.00032 2.07170 R86 2.91183 0.00001 -0.00146 0.00028 -0.00118 2.91065 R87 2.92240 -0.00025 -0.00082 0.00015 -0.00068 2.92172 R88 2.07282 -0.00015 0.00035 -0.00018 0.00017 2.07299 R89 2.07395 0.00008 0.00050 -0.00026 0.00024 2.07419 R90 2.07565 -0.00007 0.00059 -0.00032 0.00027 2.07592 R91 2.07628 0.00003 0.00059 -0.00034 0.00025 2.07653 R92 2.07648 0.00013 0.00048 -0.00012 0.00036 2.07684 R93 2.07136 0.00021 0.00027 0.00005 0.00032 2.07168 R94 2.70616 -0.00035 0.00056 -0.00136 -0.00080 2.70536 R95 2.70711 0.00011 -0.00113 0.00073 -0.00040 2.70671 R96 2.65763 -0.00037 -0.00023 -0.00051 -0.00074 2.65689 R97 2.88588 -0.00014 -0.00038 -0.00099 -0.00137 2.88451 R98 2.05731 -0.00036 -0.00100 0.00045 -0.00055 2.05675 R99 2.62316 -0.00050 0.00029 -0.00059 -0.00030 2.62287 R100 2.05895 -0.00033 -0.00096 0.00032 -0.00064 2.05831 R101 2.63674 -0.00010 -0.00005 -0.00005 -0.00009 2.63665 R102 2.05508 -0.00066 -0.00114 0.00026 -0.00089 2.05419 R103 2.64249 0.00022 0.00074 -0.00093 -0.00019 2.64230 R104 2.88631 0.00050 0.00156 -0.00155 0.00000 2.88631 R105 2.06208 0.00039 0.00060 -0.00012 0.00048 2.06255 R106 2.91456 -0.00054 -0.00120 0.00019 -0.00102 2.91355 R107 2.91633 -0.00022 -0.00090 -0.00023 -0.00114 2.91520 R108 2.06431 -0.00051 -0.00002 -0.00010 -0.00013 2.06418 R109 2.07428 0.00014 0.00036 -0.00003 0.00033 2.07461 R110 2.07662 0.00008 0.00059 -0.00025 0.00034 2.07696 R111 2.07474 0.00000 0.00054 -0.00027 0.00027 2.07501 R112 2.07526 0.00009 0.00053 -0.00020 0.00032 2.07558 R113 2.07371 0.00024 0.00049 -0.00005 0.00044 2.07415 R114 2.06701 0.00020 0.00032 0.00028 0.00060 2.06761 R115 2.90750 -0.00011 -0.00155 0.00052 -0.00103 2.90647 R116 2.91448 0.00019 -0.00070 0.00057 -0.00013 2.91435 R117 2.07112 0.00045 0.00013 0.00025 0.00038 2.07151 R118 2.07366 0.00009 0.00054 -0.00026 0.00028 2.07394 R119 2.07572 -0.00009 0.00029 -0.00005 0.00024 2.07596 R120 2.07675 0.00009 0.00044 -0.00011 0.00033 2.07708 R121 2.07635 0.00015 0.00047 -0.00013 0.00035 2.07670 R122 2.07083 -0.00015 0.00035 -0.00025 0.00011 2.07094 A1 1.51612 0.00040 -0.00220 0.00368 0.00148 1.51760 A2 1.94192 -0.00156 -0.00179 -0.00148 -0.00327 1.93866 A3 1.26188 -0.00020 -0.00031 -0.00133 -0.00164 1.26024 A4 1.82767 -0.00067 -0.00093 0.00034 -0.00060 1.82707 A5 1.93008 0.00005 -0.00214 0.00477 0.00263 1.93271 A6 1.24291 -0.00137 -0.00056 -0.00129 -0.00184 1.24107 A7 1.83713 -0.00041 0.00047 -0.00300 -0.00252 1.83461 A8 2.12321 -0.00128 -0.00053 -0.00010 -0.00064 2.12258 A9 2.06375 0.00127 0.00137 -0.00005 0.00132 2.06507 A10 2.08867 0.00003 -0.00061 0.00033 -0.00028 2.08839 A11 2.07743 0.00006 0.00005 -0.00007 -0.00001 2.07742 A12 2.16160 -0.00032 0.00068 -0.00032 0.00036 2.16196 A13 2.04396 0.00026 -0.00075 0.00046 -0.00029 2.04367 A14 2.07925 -0.00003 -0.00013 -0.00036 -0.00049 2.07875 A15 2.11826 -0.00004 0.00011 -0.00004 0.00008 2.11834 A16 2.08568 0.00007 0.00000 0.00040 0.00040 2.08608 A17 2.10007 -0.00001 0.00007 0.00014 0.00022 2.10029 A18 2.08437 0.00005 -0.00023 0.00002 -0.00019 2.08418 A19 2.09864 -0.00004 0.00008 -0.00014 -0.00005 2.09858 A20 2.07957 -0.00013 -0.00030 0.00080 0.00051 2.08007 A21 2.11751 0.00016 0.00022 -0.00017 0.00005 2.11756 A22 2.08611 -0.00002 0.00008 -0.00063 -0.00056 2.08555 A23 2.07738 -0.00028 0.00005 0.00021 0.00028 2.07766 A24 2.13078 0.00038 0.00049 -0.00012 0.00038 2.13116 A25 2.07312 -0.00010 -0.00089 0.00003 -0.00085 2.07228 A26 1.89736 0.00015 -0.00037 0.00156 0.00120 1.89856 A27 1.96781 -0.00018 -0.00057 0.00058 0.00002 1.96783 A28 1.93738 -0.00003 0.00159 -0.00206 -0.00047 1.93691 A29 1.85048 -0.00024 -0.00116 0.00060 -0.00056 1.84992 A30 1.88489 -0.00011 0.00009 -0.00025 -0.00017 1.88473 A31 1.92192 0.00040 0.00029 -0.00030 -0.00001 1.92192 A32 1.93714 -0.00006 0.00029 0.00044 0.00074 1.93787 A33 1.90764 0.00004 0.00107 -0.00097 0.00011 1.90775 A34 1.94457 0.00019 0.00209 -0.00117 0.00092 1.94549 A35 1.89578 -0.00005 -0.00151 0.00108 -0.00043 1.89536 A36 1.88963 -0.00007 -0.00113 0.00030 -0.00083 1.88880 A37 1.88780 -0.00007 -0.00097 0.00038 -0.00059 1.88721 A38 1.92003 0.00020 0.00184 -0.00130 0.00054 1.92057 A39 1.92489 0.00016 0.00076 0.00015 0.00091 1.92580 A40 1.94507 -0.00010 0.00019 0.00040 0.00059 1.94566 A41 1.89589 -0.00016 -0.00053 -0.00021 -0.00073 1.89515 A42 1.88343 0.00001 -0.00141 0.00109 -0.00031 1.88311 A43 1.89331 -0.00013 -0.00097 -0.00011 -0.00108 1.89223 A44 1.89185 -0.00002 0.00039 0.00065 0.00105 1.89289 A45 2.00903 0.00024 0.00260 -0.00314 -0.00054 2.00849 A46 1.90295 -0.00014 -0.00036 -0.00046 -0.00082 1.90213 A47 1.85859 -0.00010 -0.00252 0.00334 0.00082 1.85941 A48 1.88624 0.00011 -0.00073 0.00107 0.00034 1.88658 A49 1.91128 -0.00010 0.00038 -0.00111 -0.00073 1.91055 A50 1.95239 0.00023 0.00121 0.00092 0.00214 1.95453 A51 1.90364 0.00002 -0.00012 0.00008 -0.00005 1.90359 A52 1.94680 0.00021 0.00288 -0.00251 0.00038 1.94718 A53 1.89114 -0.00012 -0.00152 0.00078 -0.00074 1.89040 A54 1.89091 -0.00021 -0.00003 -0.00114 -0.00115 1.88976 A55 1.87666 -0.00016 -0.00274 0.00202 -0.00072 1.87593 A56 1.91480 0.00005 0.00123 -0.00118 0.00005 1.91485 A57 1.92769 0.00018 0.00129 -0.00030 0.00099 1.92868 A58 1.93821 0.00000 -0.00023 0.00048 0.00025 1.93845 A59 1.89348 -0.00011 -0.00114 0.00058 -0.00056 1.89293 A60 1.89369 -0.00006 -0.00094 0.00044 -0.00050 1.89319 A61 1.89503 -0.00006 -0.00029 0.00000 -0.00029 1.89474 A62 2.19326 -0.00167 -0.00203 0.00298 0.00096 2.19422 A63 2.01271 0.00174 0.00249 -0.00287 -0.00038 2.01234 A64 2.07623 -0.00006 -0.00047 0.00004 -0.00044 2.07579 A65 2.07764 0.00024 0.00042 -0.00030 0.00013 2.07777 A66 2.17341 -0.00089 -0.00116 0.00159 0.00043 2.17385 A67 2.03206 0.00065 0.00075 -0.00128 -0.00052 2.03154 A68 2.07187 -0.00002 0.00012 -0.00082 -0.00071 2.07116 A69 2.12319 -0.00011 0.00005 -0.00009 -0.00004 2.12316 A70 2.08811 0.00013 -0.00017 0.00090 0.00073 2.08884 A71 2.10070 -0.00002 0.00005 0.00002 0.00006 2.10076 A72 2.08370 0.00011 -0.00019 0.00041 0.00022 2.08392 A73 2.09871 -0.00009 0.00013 -0.00041 -0.00028 2.09843 A74 2.08174 -0.00017 -0.00001 0.00037 0.00036 2.08210 A75 2.11990 0.00009 0.00027 -0.00058 -0.00031 2.11958 A76 2.08154 0.00008 -0.00027 0.00021 -0.00006 2.08148 A77 2.08411 -0.00027 -0.00004 0.00059 0.00055 2.08466 A78 2.13595 0.00027 0.00206 -0.00316 -0.00108 2.13488 A79 2.06131 0.00000 -0.00237 0.00272 0.00036 2.06167 A80 1.89335 0.00014 -0.00027 0.00212 0.00186 1.89521 A81 1.93647 0.00006 0.00052 -0.00024 0.00028 1.93675 A82 1.96575 -0.00034 0.00064 -0.00261 -0.00196 1.96379 A83 1.87638 -0.00029 -0.00026 -0.00017 -0.00043 1.87595 A84 1.87857 0.00003 -0.00060 0.00154 0.00094 1.87951 A85 1.91020 0.00038 -0.00012 -0.00046 -0.00058 1.90962 A86 1.93878 -0.00009 0.00094 -0.00057 0.00037 1.93915 A87 1.92052 0.00008 0.00050 0.00004 0.00054 1.92106 A88 1.92229 0.00025 0.00121 -0.00026 0.00095 1.92324 A89 1.88895 -0.00007 -0.00121 0.00027 -0.00095 1.88800 A90 1.89743 -0.00005 -0.00022 -0.00018 -0.00039 1.89704 A91 1.89493 -0.00012 -0.00133 0.00074 -0.00059 1.89434 A92 1.94153 0.00014 0.00165 -0.00125 0.00040 1.94193 A93 1.91043 0.00012 0.00054 -0.00001 0.00053 1.91096 A94 1.94439 0.00010 0.00178 -0.00074 0.00105 1.94543 A95 1.88291 -0.00014 -0.00175 0.00095 -0.00080 1.88211 A96 1.88929 -0.00014 -0.00122 0.00048 -0.00073 1.88856 A97 1.89364 -0.00010 -0.00123 0.00067 -0.00055 1.89309 A98 1.88940 -0.00010 0.00034 -0.00020 0.00014 1.88954 A99 1.99195 0.00020 0.00174 -0.00138 0.00036 1.99232 A100 1.90978 0.00010 -0.00025 0.00079 0.00055 1.91033 A101 1.85506 -0.00011 -0.00112 -0.00027 -0.00139 1.85367 A102 1.87295 0.00014 -0.00097 0.00163 0.00067 1.87362 A103 1.93961 -0.00024 0.00007 -0.00041 -0.00034 1.93927 A104 1.94145 0.00006 0.00098 -0.00012 0.00086 1.94232 A105 1.90597 -0.00006 0.00013 -0.00049 -0.00036 1.90561 A106 1.95317 0.00032 0.00306 -0.00207 0.00099 1.95416 A107 1.88934 -0.00004 -0.00164 0.00086 -0.00078 1.88856 A108 1.89233 -0.00016 -0.00100 0.00074 -0.00025 1.89208 A109 1.87951 -0.00013 -0.00179 0.00122 -0.00057 1.87894 A110 1.92428 0.00000 0.00133 -0.00138 -0.00004 1.92423 A111 1.92532 0.00013 0.00101 -0.00031 0.00070 1.92602 A112 1.93050 0.00018 0.00023 0.00092 0.00115 1.93166 A113 1.89417 -0.00009 -0.00094 0.00023 -0.00070 1.89347 A114 1.89533 -0.00009 -0.00138 0.00101 -0.00037 1.89496 A115 1.89338 -0.00014 -0.00035 -0.00045 -0.00081 1.89257 A116 2.12184 -0.00051 -0.00096 0.00384 0.00289 2.12473 A117 2.06542 0.00036 0.00143 -0.00380 -0.00236 2.06306 A118 2.08900 0.00014 -0.00054 0.00003 -0.00050 2.08850 A119 2.07646 0.00008 0.00054 -0.00062 -0.00007 2.07639 A120 2.16431 -0.00030 0.00057 0.00046 0.00103 2.16533 A121 2.04223 0.00022 -0.00108 0.00013 -0.00095 2.04127 A122 2.07868 -0.00004 -0.00043 0.00003 -0.00040 2.07828 A123 2.11873 -0.00006 -0.00027 0.00054 0.00027 2.11900 A124 2.08577 0.00010 0.00070 -0.00056 0.00014 2.08591 A125 2.10037 -0.00004 0.00006 0.00000 0.00007 2.10045 A126 2.08467 0.00002 -0.00021 -0.00004 -0.00025 2.08442 A127 2.09801 0.00002 0.00007 0.00008 0.00016 2.09818 A128 2.07945 -0.00021 -0.00092 0.00123 0.00031 2.07976 A129 2.11746 0.00003 0.00034 -0.00045 -0.00011 2.11735 A130 2.08627 0.00018 0.00058 -0.00078 -0.00020 2.08607 A131 2.07703 -0.00022 -0.00020 0.00089 0.00068 2.07772 A132 2.13025 -0.00073 -0.00209 0.00188 -0.00020 2.13005 A133 2.07409 0.00093 0.00205 -0.00269 -0.00063 2.07346 A134 1.89798 0.00022 0.00033 0.00167 0.00200 1.89998 A135 1.96743 -0.00020 -0.00047 0.00037 -0.00010 1.96733 A136 1.93732 -0.00009 0.00172 -0.00248 -0.00076 1.93656 A137 1.85026 -0.00016 -0.00162 0.00076 -0.00086 1.84940 A138 1.88461 -0.00019 0.00084 -0.00109 -0.00024 1.88437 A139 1.92225 0.00040 -0.00089 0.00088 -0.00001 1.92224 A140 1.93649 0.00006 0.00066 -0.00001 0.00065 1.93714 A141 1.90687 0.00014 0.00083 -0.00045 0.00038 1.90726 A142 1.94439 0.00013 0.00171 -0.00062 0.00109 1.94548 A143 1.89536 -0.00010 -0.00115 0.00070 -0.00045 1.89490 A144 1.89019 -0.00012 -0.00098 0.00007 -0.00091 1.88928 A145 1.88931 -0.00012 -0.00122 0.00037 -0.00084 1.88847 A146 1.92032 0.00024 0.00133 -0.00032 0.00102 1.92133 A147 1.92470 0.00010 0.00036 0.00009 0.00046 1.92516 A148 1.94440 -0.00005 0.00180 -0.00113 0.00067 1.94507 A149 1.89579 -0.00014 -0.00109 0.00053 -0.00055 1.89524 A150 1.88348 -0.00002 -0.00203 0.00158 -0.00045 1.88304 A151 1.89393 -0.00014 -0.00054 -0.00068 -0.00122 1.89271 A152 1.89191 -0.00022 -0.00103 0.00099 -0.00005 1.89186 A153 2.00846 0.00118 0.00337 -0.00252 0.00084 2.00930 A154 1.90449 -0.00075 0.00129 -0.00213 -0.00084 1.90365 A155 1.86180 -0.00023 -0.00221 0.00167 -0.00054 1.86126 A156 1.88751 0.00023 0.00011 -0.00068 -0.00057 1.88694 A157 1.90598 -0.00023 -0.00176 0.00281 0.00106 1.90704 A158 1.95509 0.00053 0.00155 0.00020 0.00176 1.95685 A159 1.90367 -0.00006 0.00056 -0.00122 -0.00066 1.90300 A160 1.94446 0.00029 0.00190 -0.00032 0.00158 1.94604 A161 1.89190 -0.00024 -0.00086 -0.00004 -0.00090 1.89100 A162 1.88922 -0.00031 -0.00095 0.00041 -0.00053 1.88868 A163 1.87721 -0.00025 -0.00245 0.00102 -0.00143 1.87578 A164 1.91377 0.00008 -0.00018 0.00061 0.00043 1.91420 A165 1.92623 0.00031 0.00107 0.00021 0.00128 1.92751 A166 1.94041 -0.00021 0.00223 -0.00242 -0.00018 1.94023 A167 1.89361 -0.00014 -0.00147 0.00087 -0.00061 1.89301 A168 1.89395 -0.00002 -0.00113 0.00061 -0.00052 1.89344 A169 1.89491 -0.00003 -0.00067 0.00020 -0.00046 1.89446 A170 2.19784 -0.00180 -0.00117 0.00017 -0.00098 2.19687 A171 2.00937 0.00168 0.00046 0.00040 0.00089 2.01026 A172 2.07431 0.00009 0.00030 -0.00056 -0.00022 2.07409 A173 2.07864 0.00025 0.00001 0.00021 0.00022 2.07887 A174 2.16982 -0.00039 -0.00059 0.00131 0.00071 2.17054 A175 2.03439 0.00015 0.00065 -0.00139 -0.00075 2.03364 A176 2.07206 -0.00001 -0.00048 -0.00013 -0.00061 2.07146 A177 2.12297 -0.00010 -0.00006 -0.00006 -0.00009 2.12288 A178 2.08812 0.00011 0.00053 0.00016 0.00069 2.08882 A179 2.10073 -0.00002 0.00005 0.00001 0.00004 2.10077 A180 2.08439 0.00004 -0.00012 -0.00007 -0.00016 2.08423 A181 2.09803 -0.00002 0.00007 0.00002 0.00007 2.09809 A182 2.08142 -0.00045 -0.00034 0.00006 -0.00029 2.08113 A183 2.12047 0.00021 0.00011 -0.00022 -0.00007 2.12039 A184 2.08127 0.00024 0.00020 0.00019 0.00039 2.08165 A185 2.08463 -0.00050 -0.00026 0.00011 -0.00013 2.08450 A186 2.13561 -0.00038 -0.00083 -0.00070 -0.00154 2.13407 A187 2.06071 0.00090 0.00100 0.00098 0.00197 2.06268 A188 1.89339 0.00005 0.00049 0.00023 0.00072 1.89411 A189 1.92868 0.00061 -0.00102 0.00366 0.00264 1.93132 A190 1.97281 -0.00065 0.00252 -0.00654 -0.00402 1.96879 A191 1.87554 -0.00012 -0.00040 0.00153 0.00112 1.87666 A192 1.87794 0.00005 -0.00195 0.00134 -0.00061 1.87733 A193 1.91219 0.00007 0.00019 0.00010 0.00030 1.91249 A194 1.93662 0.00002 0.00082 0.00031 0.00114 1.93776 A195 1.92100 0.00010 0.00167 -0.00147 0.00020 1.92120 A196 1.92266 0.00010 -0.00004 0.00100 0.00096 1.92362 A197 1.89033 -0.00012 -0.00059 -0.00062 -0.00120 1.88913 A198 1.89627 -0.00002 -0.00148 0.00114 -0.00034 1.89593 A199 1.89610 -0.00009 -0.00047 -0.00038 -0.00085 1.89525 A200 1.94429 0.00017 0.00197 -0.00117 0.00080 1.94509 A201 1.90905 0.00017 0.00047 0.00017 0.00064 1.90968 A202 1.94375 -0.00018 0.00121 -0.00153 -0.00032 1.94344 A203 1.88218 -0.00015 -0.00215 0.00172 -0.00043 1.88175 A204 1.88972 -0.00002 -0.00049 -0.00015 -0.00063 1.88909 A205 1.89312 0.00000 -0.00122 0.00113 -0.00009 1.89303 A206 1.89026 -0.00021 -0.00125 0.00122 -0.00003 1.89023 A207 1.99435 0.00021 0.00231 -0.00162 0.00070 1.99505 A208 1.90677 0.00023 0.00181 -0.00174 0.00008 1.90685 A209 1.85426 -0.00020 -0.00224 0.00067 -0.00157 1.85269 A210 1.87305 0.00019 -0.00161 0.00202 0.00042 1.87346 A211 1.94007 -0.00023 0.00050 -0.00017 0.00035 1.94042 A212 1.94076 -0.00010 0.00089 -0.00049 0.00041 1.94117 A213 1.90484 0.00011 0.00054 -0.00026 0.00028 1.90512 A214 1.95428 0.00032 0.00187 -0.00056 0.00131 1.95559 A215 1.88896 -0.00002 -0.00095 0.00054 -0.00041 1.88856 A216 1.89302 -0.00007 -0.00054 0.00007 -0.00046 1.89255 A217 1.87991 -0.00026 -0.00202 0.00078 -0.00124 1.87867 A218 1.92453 -0.00006 0.00131 -0.00136 -0.00004 1.92449 A219 1.92489 0.00020 0.00105 -0.00004 0.00101 1.92591 A220 1.92947 0.00023 -0.00028 0.00092 0.00063 1.93011 A221 1.89431 -0.00009 -0.00091 0.00033 -0.00057 1.89374 A222 1.89622 -0.00010 -0.00074 0.00033 -0.00041 1.89582 A223 1.89359 -0.00019 -0.00051 -0.00017 -0.00068 1.89291 D1 -2.76987 0.00126 -0.00119 0.00842 0.00723 -2.76265 D2 1.77983 0.00167 -0.00052 0.00811 0.00759 1.78742 D3 -2.76150 0.00042 0.00120 0.01258 0.01378 -2.74772 D4 1.78087 0.00132 0.00026 0.01765 0.01791 1.79878 D5 0.83435 0.00100 0.00905 -0.01166 -0.00261 0.83174 D6 -2.43947 0.00120 0.01107 -0.01011 0.00097 -2.43851 D7 2.16785 0.00027 0.00809 -0.01326 -0.00517 2.16268 D8 -1.10598 0.00048 0.01011 -0.01170 -0.00159 -1.10757 D9 1.30206 -0.00065 -0.00618 0.00371 -0.00247 1.29959 D10 -1.79121 -0.00084 -0.00627 0.00007 -0.00620 -1.79741 D11 -0.58369 0.00087 -0.00446 0.00560 0.00114 -0.58255 D12 2.60623 0.00069 -0.00456 0.00196 -0.00259 2.60364 D13 0.84360 0.00030 0.00626 -0.00499 0.00127 0.84487 D14 -2.42455 0.00020 0.00580 -0.00440 0.00140 -2.42315 D15 2.15746 -0.00130 0.00541 -0.00647 -0.00106 2.15641 D16 -1.11069 -0.00140 0.00495 -0.00588 -0.00093 -1.11161 D17 1.28799 -0.00038 -0.00560 0.00874 0.00314 1.29113 D18 -1.79057 0.00031 0.00024 0.00850 0.00874 -1.78183 D19 -0.57928 -0.00029 -0.00309 0.00305 -0.00004 -0.57932 D20 2.62534 0.00039 0.00275 0.00280 0.00556 2.63090 D21 3.08548 0.00048 0.00805 -0.00315 0.00490 3.09038 D22 -0.07802 0.00067 0.00773 0.00085 0.00859 -0.06944 D23 0.07797 0.00018 0.00585 -0.00470 0.00115 0.07912 D24 -3.08553 0.00037 0.00553 -0.00069 0.00484 -3.08069 D25 -3.08165 -0.00021 -0.00387 0.00026 -0.00361 -3.08526 D26 -0.00712 -0.00023 -0.00929 0.00249 -0.00680 -0.01392 D27 -0.06960 -0.00011 -0.00188 0.00175 -0.00013 -0.06973 D28 3.00493 -0.00014 -0.00730 0.00397 -0.00332 3.00161 D29 3.10985 0.00003 -0.00238 0.00492 0.00254 3.11239 D30 -0.03214 -0.00012 -0.00474 0.00370 -0.00104 -0.03318 D31 -0.01131 -0.00014 -0.00210 0.00119 -0.00091 -0.01221 D32 3.12990 -0.00028 -0.00446 -0.00003 -0.00449 3.12541 D33 0.23279 0.00019 0.00473 0.02075 0.02547 0.25826 D34 2.27938 -0.00012 0.00272 0.02284 0.02556 2.30494 D35 -1.83804 0.00025 0.00390 0.02131 0.02521 -1.81283 D36 -2.93033 0.00037 0.00442 0.02468 0.02910 -2.90123 D37 -0.88374 0.00006 0.00242 0.02677 0.02919 -0.85455 D38 1.28203 0.00043 0.00359 0.02524 0.02883 1.31087 D39 3.13475 0.00010 0.00342 -0.00136 0.00206 3.13681 D40 -0.02249 -0.00002 -0.00046 0.00033 -0.00014 -0.02263 D41 -0.00723 -0.00005 0.00104 -0.00258 -0.00154 -0.00877 D42 3.11871 -0.00016 -0.00284 -0.00089 -0.00373 3.11498 D43 -3.11074 0.00007 0.00441 -0.00371 0.00070 -3.11004 D44 0.03123 0.00008 0.00461 -0.00340 0.00122 0.03245 D45 0.01522 -0.00005 0.00053 -0.00202 -0.00149 0.01373 D46 -3.12600 -0.00003 0.00073 -0.00171 -0.00097 -3.12697 D47 0.01488 -0.00002 -0.00339 0.00232 -0.00107 0.01382 D48 -3.06189 -0.00001 0.00178 0.00018 0.00197 -3.05992 D49 -3.12633 0.00000 -0.00318 0.00263 -0.00055 -3.12688 D50 0.08008 0.00000 0.00199 0.00049 0.00248 0.08257 D51 0.60204 -0.00005 0.00519 -0.00486 0.00033 0.60237 D52 2.68054 -0.00003 0.00392 -0.00214 0.00179 2.68233 D53 -1.44738 -0.00009 0.00604 -0.00624 -0.00021 -1.44758 D54 -2.60646 -0.00008 -0.00017 -0.00263 -0.00280 -2.60926 D55 -0.52796 -0.00006 -0.00143 0.00009 -0.00135 -0.52931 D56 1.62731 -0.00013 0.00068 -0.00402 -0.00334 1.62397 D57 -0.93784 -0.00001 0.00181 -0.01547 -0.01366 -0.95149 D58 -3.02843 0.00005 0.00281 -0.01647 -0.01366 -3.04209 D59 1.16943 -0.00001 0.00200 -0.01558 -0.01357 1.15586 D60 1.13628 -0.00009 0.00032 -0.01286 -0.01254 1.12374 D61 -0.95432 -0.00002 0.00132 -0.01386 -0.01254 -0.96686 D62 -3.03964 -0.00008 0.00051 -0.01297 -0.01246 -3.05210 D63 -3.11209 -0.00015 -0.00007 -0.01298 -0.01305 -3.12514 D64 1.08049 -0.00008 0.00093 -0.01398 -0.01305 1.06744 D65 -1.00483 -0.00015 0.00012 -0.01309 -0.01297 -1.01780 D66 -1.14445 0.00008 0.00387 0.00561 0.00948 -1.13497 D67 3.04779 0.00004 0.00286 0.00661 0.00947 3.05726 D68 0.94384 0.00016 0.00345 0.00638 0.00983 0.95367 D69 3.06041 -0.00001 0.00333 0.00507 0.00840 3.06880 D70 0.96946 -0.00005 0.00231 0.00607 0.00838 0.97784 D71 -1.13449 0.00007 0.00290 0.00584 0.00874 -1.12575 D72 1.04721 0.00012 0.00450 0.00466 0.00916 1.05637 D73 -1.04374 0.00008 0.00349 0.00566 0.00915 -1.03459 D74 3.13551 0.00020 0.00408 0.00543 0.00950 -3.13818 D75 -0.91379 -0.00007 -0.00180 -0.00436 -0.00616 -0.91995 D76 -3.00556 -0.00008 -0.00058 -0.00596 -0.00655 -3.01211 D77 1.20731 -0.00003 0.00112 -0.00697 -0.00586 1.20145 D78 1.18310 -0.00001 -0.00151 -0.00308 -0.00459 1.17851 D79 -0.90867 -0.00002 -0.00029 -0.00468 -0.00498 -0.91365 D80 -2.97899 0.00003 0.00141 -0.00569 -0.00428 -2.98327 D81 -3.06463 0.00002 -0.00355 -0.00057 -0.00411 -3.06875 D82 1.12679 0.00001 -0.00233 -0.00218 -0.00450 1.12228 D83 -0.94354 0.00006 -0.00062 -0.00318 -0.00381 -0.94734 D84 -1.09757 -0.00006 -0.00026 -0.00136 -0.00162 -1.09919 D85 3.09919 -0.00007 -0.00044 -0.00115 -0.00159 3.09761 D86 0.99574 -0.00011 -0.00078 -0.00127 -0.00205 0.99368 D87 3.13266 -0.00003 -0.00013 -0.00248 -0.00261 3.13005 D88 1.04623 -0.00003 -0.00030 -0.00227 -0.00258 1.04366 D89 -1.05722 -0.00007 -0.00065 -0.00240 -0.00304 -1.06026 D90 1.11475 0.00008 0.00306 -0.00644 -0.00338 1.11137 D91 -0.97168 0.00007 0.00288 -0.00623 -0.00335 -0.97502 D92 -3.07513 0.00003 0.00254 -0.00635 -0.00381 -3.07895 D93 3.12985 -0.00029 0.00078 -0.00269 -0.00191 3.12795 D94 0.00145 -0.00036 -0.00251 -0.00385 -0.00636 -0.00491 D95 -0.06166 -0.00006 0.00095 0.00100 0.00195 -0.05971 D96 3.09311 -0.00013 -0.00234 -0.00016 -0.00250 3.09061 D97 -3.13477 0.00004 -0.00037 0.00014 -0.00024 -3.13501 D98 -0.05918 -0.00004 -0.00606 0.00292 -0.00312 -0.06230 D99 0.05170 -0.00008 -0.00040 -0.00333 -0.00374 0.04796 D100 3.12729 -0.00016 -0.00609 -0.00056 -0.00662 3.12066 D101 -3.11602 0.00000 -0.00132 -0.00065 -0.00197 -3.11799 D102 0.03129 0.00012 -0.00056 0.00102 0.00046 0.03175 D103 0.01344 0.00005 0.00170 0.00043 0.00213 0.01557 D104 -3.12243 0.00018 0.00246 0.00210 0.00456 -3.11787 D105 -0.12935 -0.00028 -0.00277 -0.01668 -0.01944 -0.14879 D106 1.92806 -0.00051 -0.00295 -0.01572 -0.01867 1.90939 D107 -2.20694 -0.00021 -0.00224 -0.01840 -0.02064 -2.22758 D108 3.02511 -0.00035 -0.00598 -0.01781 -0.02379 3.00132 D109 -1.20066 -0.00058 -0.00616 -0.01686 -0.02302 -1.22368 D110 0.94752 -0.00028 -0.00545 -0.01954 -0.02498 0.92254 D111 3.13873 -0.00004 -0.00079 0.00022 -0.00058 3.13816 D112 0.01026 -0.00006 -0.00039 -0.00066 -0.00105 0.00921 D113 0.00292 0.00009 -0.00003 0.00191 0.00188 0.00480 D114 -3.12556 0.00007 0.00038 0.00103 0.00141 -3.12415 D115 3.12540 0.00007 0.00364 -0.00251 0.00114 3.12654 D116 -0.02091 -0.00007 0.00097 -0.00181 -0.00083 -0.02174 D117 -0.00309 0.00005 0.00405 -0.00339 0.00066 -0.00243 D118 3.13378 -0.00009 0.00138 -0.00268 -0.00130 3.13248 D119 -0.01052 0.00013 -0.00058 0.00379 0.00322 -0.00731 D120 -3.08893 0.00020 0.00466 0.00135 0.00603 -3.08289 D121 3.12635 0.00000 -0.00324 0.00450 0.00125 3.12760 D122 0.04794 0.00007 0.00199 0.00206 0.00407 0.05201 D123 0.45754 -0.00009 -0.00694 -0.01216 -0.01910 0.43844 D124 2.51916 -0.00018 -0.00705 -0.01348 -0.02053 2.49863 D125 -1.57841 -0.00026 -0.00585 -0.01443 -0.02027 -1.59868 D126 -2.74924 -0.00019 -0.01245 -0.00949 -0.02194 -2.77117 D127 -0.68762 -0.00027 -0.01255 -0.01081 -0.02337 -0.71099 D128 1.49800 -0.00035 -0.01135 -0.01176 -0.02311 1.47489 D129 -0.99153 -0.00014 -0.00183 -0.00508 -0.00690 -0.99843 D130 -3.08301 -0.00004 -0.00124 -0.00507 -0.00631 -3.08931 D131 1.11174 -0.00009 -0.00067 -0.00585 -0.00652 1.10522 D132 1.07618 -0.00011 -0.00202 -0.00274 -0.00475 1.07142 D133 -1.01530 -0.00001 -0.00143 -0.00273 -0.00416 -1.01946 D134 -3.10374 -0.00006 -0.00086 -0.00351 -0.00437 -3.10812 D135 3.11178 -0.00003 -0.00293 -0.00125 -0.00418 3.10760 D136 1.02030 0.00007 -0.00235 -0.00124 -0.00359 1.01671 D137 -1.06814 0.00002 -0.00178 -0.00202 -0.00380 -1.07194 D138 -1.16656 0.00000 0.00109 0.00585 0.00694 -1.15962 D139 3.03746 0.00000 0.00188 0.00546 0.00734 3.04481 D140 0.94317 -0.00002 0.00192 0.00510 0.00701 0.95018 D141 3.03044 0.00000 0.00143 0.00377 0.00521 3.03565 D142 0.95128 0.00001 0.00222 0.00338 0.00561 0.95688 D143 -1.14302 -0.00001 0.00226 0.00302 0.00527 -1.13774 D144 0.99623 0.00013 0.00213 0.00336 0.00550 1.00173 D145 -1.08293 0.00013 0.00293 0.00297 0.00590 -1.07703 D146 3.10596 0.00011 0.00296 0.00261 0.00557 3.11153 D147 -0.90826 0.00002 -0.00215 -0.00471 -0.00686 -0.91512 D148 -2.99249 0.00007 -0.00081 -0.00539 -0.00620 -2.99868 D149 1.21141 0.00008 -0.00057 -0.00530 -0.00587 1.20554 D150 1.17287 -0.00007 -0.00148 -0.00595 -0.00742 1.16546 D151 -0.91135 -0.00001 -0.00013 -0.00662 -0.00675 -0.91811 D152 -2.99064 -0.00001 0.00011 -0.00654 -0.00643 -2.99707 D153 -3.07801 -0.00009 -0.00323 -0.00437 -0.00760 -3.08561 D154 1.12095 -0.00003 -0.00189 -0.00505 -0.00694 1.11401 D155 -0.95833 -0.00002 -0.00165 -0.00496 -0.00662 -0.96495 D156 -1.10092 -0.00003 -0.00077 0.00843 0.00766 -1.09326 D157 3.09046 0.00000 -0.00110 0.00922 0.00811 3.09857 D158 0.99565 -0.00003 -0.00147 0.00939 0.00792 1.00357 D159 3.13594 -0.00004 -0.00050 0.00733 0.00683 -3.14041 D160 1.04414 -0.00001 -0.00084 0.00812 0.00728 1.05142 D161 -1.05068 -0.00004 -0.00120 0.00829 0.00709 -1.04359 D162 1.11465 0.00014 0.00136 0.00693 0.00829 1.12294 D163 -0.97716 0.00017 0.00103 0.00772 0.00875 -0.96841 D164 -3.07197 0.00014 0.00066 0.00789 0.00855 -3.06342 D165 3.09337 0.00017 0.00406 -0.00309 0.00096 3.09434 D166 -0.07009 0.00018 0.00607 -0.00467 0.00139 -0.06870 D167 0.08001 0.00026 0.00438 -0.00343 0.00096 0.08097 D168 -3.08345 0.00027 0.00639 -0.00501 0.00138 -3.08207 D169 -3.09256 0.00007 -0.00324 0.00475 0.00151 -3.09105 D170 -0.01647 -0.00027 -0.00715 0.00605 -0.00110 -0.01757 D171 -0.07508 -0.00007 -0.00373 0.00562 0.00190 -0.07318 D172 3.00102 -0.00042 -0.00763 0.00693 -0.00072 3.00030 D173 3.11090 -0.00005 -0.00173 0.00211 0.00038 3.11128 D174 -0.02945 -0.00023 -0.00197 -0.00109 -0.00306 -0.03251 D175 -0.01035 -0.00005 -0.00361 0.00358 -0.00004 -0.01038 D176 3.13249 -0.00024 -0.00385 0.00038 -0.00348 3.12902 D177 0.21548 0.00032 -0.00002 0.02054 0.02052 0.23600 D178 2.26196 0.00015 -0.00209 0.02278 0.02069 2.28266 D179 -1.85535 0.00046 -0.00229 0.02232 0.02002 -1.83532 D180 -2.94759 0.00033 0.00197 0.01898 0.02095 -2.92664 D181 -0.90110 0.00016 -0.00010 0.02122 0.02112 -0.87998 D182 1.26477 0.00047 -0.00031 0.02076 0.02045 1.28522 D183 3.13287 0.00015 0.00264 0.00015 0.00279 3.13566 D184 -0.02641 0.00004 -0.00111 0.00329 0.00218 -0.02423 D185 -0.00748 -0.00003 0.00240 -0.00306 -0.00066 -0.00814 D186 3.11643 -0.00015 -0.00135 0.00007 -0.00128 3.11516 D187 -3.10988 0.00015 0.00350 -0.00391 -0.00042 -3.11030 D188 0.03158 0.00014 0.00178 -0.00094 0.00084 0.03242 D189 0.01406 0.00003 -0.00025 -0.00079 -0.00103 0.01302 D190 -3.12767 0.00003 -0.00197 0.00219 0.00022 -3.12745 D191 0.01917 -0.00013 0.00067 -0.00350 -0.00282 0.01635 D192 -3.05905 0.00027 0.00463 -0.00493 -0.00031 -3.05936 D193 -3.12255 -0.00013 -0.00106 -0.00051 -0.00157 -3.12412 D194 0.08241 0.00026 0.00290 -0.00194 0.00095 0.08335 D195 0.61878 0.00020 0.01443 -0.01306 0.00137 0.62015 D196 2.70107 0.00051 0.01303 -0.01184 0.00119 2.70226 D197 -1.43304 0.00046 0.01416 -0.01162 0.00254 -1.43050 D198 -2.58820 -0.00018 0.01044 -0.01163 -0.00119 -2.58939 D199 -0.50591 0.00013 0.00903 -0.01041 -0.00137 -0.50728 D200 1.64316 0.00008 0.01017 -0.01019 -0.00002 1.64314 D201 -0.94624 -0.00002 0.00096 -0.00622 -0.00526 -0.95150 D202 -3.03542 -0.00002 0.00144 -0.00678 -0.00534 -3.04076 D203 1.16117 -0.00004 0.00134 -0.00656 -0.00522 1.15595 D204 1.12827 0.00004 0.00008 -0.00349 -0.00342 1.12485 D205 -0.96090 0.00004 0.00055 -0.00406 -0.00350 -0.96441 D206 -3.04750 0.00002 0.00045 -0.00384 -0.00339 -3.05088 D207 -3.12039 -0.00007 -0.00027 -0.00391 -0.00418 -3.12457 D208 1.07362 -0.00007 0.00021 -0.00447 -0.00427 1.06935 D209 -1.01298 -0.00009 0.00011 -0.00425 -0.00415 -1.01712 D210 -1.14136 0.00007 0.00028 0.00335 0.00363 -1.13773 D211 3.05093 0.00003 0.00055 0.00283 0.00338 3.05431 D212 0.94676 0.00018 -0.00021 0.00439 0.00417 0.95093 D213 3.06295 -0.00003 -0.00166 0.00344 0.00178 3.06474 D214 0.97205 -0.00007 -0.00139 0.00293 0.00153 0.97359 D215 -1.13212 0.00007 -0.00215 0.00448 0.00233 -1.12979 D216 1.05001 0.00005 0.00027 0.00268 0.00294 1.05295 D217 -1.04089 0.00001 0.00054 0.00216 0.00269 -1.03820 D218 3.13813 0.00015 -0.00022 0.00371 0.00349 -3.14157 D219 -0.91956 -0.00023 0.00371 -0.00224 0.00148 -0.91807 D220 -3.01398 -0.00022 0.00344 -0.00150 0.00193 -3.01205 D221 1.19960 -0.00004 0.00496 -0.00179 0.00317 1.20276 D222 1.17936 0.00006 0.00291 -0.00135 0.00156 1.18092 D223 -0.91507 0.00007 0.00263 -0.00062 0.00201 -0.91306 D224 -2.98467 0.00025 0.00415 -0.00091 0.00324 -2.98143 D225 -3.06784 0.00009 0.00097 0.00018 0.00115 -3.06669 D226 1.12092 0.00010 0.00069 0.00091 0.00160 1.12252 D227 -0.94868 0.00028 0.00221 0.00062 0.00283 -0.94585 D228 -1.09296 -0.00043 -0.00122 -0.00756 -0.00878 -1.10175 D229 3.10519 -0.00050 0.00005 -0.00915 -0.00910 3.09609 D230 1.00139 -0.00053 -0.00132 -0.00794 -0.00926 0.99213 D231 3.13563 0.00012 -0.00077 -0.00718 -0.00795 3.12768 D232 1.05060 0.00005 0.00050 -0.00877 -0.00826 1.04233 D233 -1.05320 0.00001 -0.00087 -0.00756 -0.00843 -1.06163 D234 1.11603 0.00038 0.00271 -0.01028 -0.00757 1.10846 D235 -0.96900 0.00031 0.00398 -0.01187 -0.00788 -0.97688 D236 -3.07280 0.00028 0.00262 -0.01066 -0.00804 -3.08084 D237 -3.12543 0.00020 0.01043 -0.01448 -0.00404 -3.12947 D238 0.04455 -0.00026 0.00627 -0.02023 -0.01394 0.03061 D239 -0.04899 -0.00046 0.00441 -0.01420 -0.00979 -0.05878 D240 3.12099 -0.00093 0.00026 -0.01994 -0.01969 3.10130 D241 3.11885 -0.00024 -0.00274 0.00778 0.00507 3.12392 D242 -0.09586 0.00013 -0.00410 0.01433 0.01025 -0.08561 D243 0.03553 0.00048 0.00275 0.00753 0.01028 0.04580 D244 3.10400 0.00085 0.00139 0.01408 0.01545 3.11946 D245 -3.11883 0.00003 -0.00499 0.00676 0.00179 -3.11704 D246 0.03067 0.00010 -0.00760 0.01015 0.00256 0.03323 D247 -0.00344 0.00045 -0.00117 0.01211 0.01095 0.00750 D248 -3.13713 0.00052 -0.00378 0.01550 0.01171 -3.12542 D249 -0.16362 0.00020 -0.00015 0.00931 0.00916 -0.15446 D250 1.88831 0.00043 -0.00092 0.01339 0.01247 1.90078 D251 -2.24481 0.00051 0.00040 0.01154 0.01193 -2.23287 D252 3.00570 -0.00026 -0.00420 0.00368 -0.00052 3.00518 D253 -1.22555 -0.00003 -0.00497 0.00776 0.00279 -1.22277 D254 0.92452 0.00005 -0.00365 0.00590 0.00225 0.92677 D255 3.13469 -0.00003 0.00378 -0.00465 -0.00087 3.13382 D256 0.00230 0.00023 0.00337 0.00096 0.00433 0.00663 D257 0.00108 0.00005 0.00113 -0.00123 -0.00008 0.00099 D258 -3.13132 0.00030 0.00073 0.00438 0.00511 -3.12620 D259 3.13345 -0.00036 0.00396 -0.01266 -0.00869 3.12476 D260 -0.01658 -0.00020 0.00415 -0.00798 -0.00383 -0.02041 D261 0.00104 -0.00010 0.00355 -0.00707 -0.00351 -0.00246 D262 3.13420 0.00006 0.00374 -0.00239 0.00136 3.13555 D263 -0.00278 -0.00016 -0.00715 0.00360 -0.00354 -0.00631 D264 -3.07438 -0.00046 -0.00576 -0.00260 -0.00836 -3.08274 D265 3.13038 0.00000 -0.00697 0.00828 0.00132 3.13170 D266 0.05877 -0.00031 -0.00558 0.00208 -0.00350 0.05527 D267 0.50479 -0.00032 -0.01011 0.00444 -0.00567 0.49911 D268 2.56746 -0.00058 -0.01238 0.00512 -0.00725 2.56022 D269 -1.53011 -0.00055 -0.00849 0.00230 -0.00619 -1.53630 D270 -2.70897 -0.00001 -0.01150 0.01087 -0.00064 -2.70961 D271 -0.64629 -0.00027 -0.01377 0.01155 -0.00221 -0.64850 D272 1.53932 -0.00024 -0.00988 0.00873 -0.00116 1.53816 D273 -0.98494 -0.00028 0.00749 -0.01162 -0.00414 -0.98908 D274 -3.07707 -0.00021 0.00659 -0.01010 -0.00350 -3.08057 D275 1.11569 -0.00023 0.00614 -0.00933 -0.00318 1.11251 D276 1.07793 0.00005 0.00728 -0.00840 -0.00112 1.07680 D277 -1.01420 0.00012 0.00638 -0.00687 -0.00049 -1.01469 D278 -3.10462 0.00010 0.00593 -0.00610 -0.00017 -3.10479 D279 3.11337 0.00007 0.00484 -0.00591 -0.00107 3.11230 D280 1.02125 0.00014 0.00395 -0.00438 -0.00043 1.02081 D281 -1.06917 0.00012 0.00350 -0.00362 -0.00012 -1.06929 D282 -1.14486 -0.00021 -0.00422 0.00354 -0.00068 -1.14554 D283 3.05924 -0.00024 -0.00308 0.00202 -0.00105 3.05819 D284 0.96689 -0.00025 -0.00262 0.00147 -0.00115 0.96574 D285 3.04825 0.00009 -0.00506 0.00633 0.00127 3.04952 D286 0.96917 0.00006 -0.00391 0.00481 0.00090 0.97006 D287 -1.12318 0.00006 -0.00346 0.00426 0.00080 -1.12238 D288 1.01431 0.00017 -0.00360 0.00372 0.00012 1.01443 D289 -1.06477 0.00013 -0.00246 0.00221 -0.00025 -1.06502 D290 3.12607 0.00013 -0.00200 0.00166 -0.00035 3.12572 D291 -0.90948 0.00021 0.00737 -0.00713 0.00024 -0.90924 D292 -2.99208 0.00022 0.00765 -0.00734 0.00031 -2.99177 D293 1.21136 0.00028 0.00865 -0.00778 0.00086 1.21222 D294 1.17359 -0.00006 0.00564 -0.00611 -0.00046 1.17312 D295 -0.90902 -0.00005 0.00592 -0.00631 -0.00039 -0.90941 D296 -2.98876 0.00000 0.00691 -0.00676 0.00016 -2.98860 D297 -3.07741 -0.00007 0.00270 -0.00340 -0.00069 -3.07810 D298 1.12318 -0.00006 0.00298 -0.00360 -0.00062 1.12256 D299 -0.95657 -0.00001 0.00398 -0.00405 -0.00007 -0.95664 D300 -1.09299 -0.00010 0.00212 -0.00291 -0.00079 -1.09378 D301 3.09833 -0.00008 0.00172 -0.00243 -0.00070 3.09763 D302 1.00420 -0.00012 0.00186 -0.00278 -0.00092 1.00328 D303 -3.13878 -0.00008 0.00353 -0.00455 -0.00102 -3.13980 D304 1.05254 -0.00005 0.00314 -0.00407 -0.00093 1.05161 D305 -1.04160 -0.00009 0.00327 -0.00442 -0.00115 -1.04275 D306 1.12377 0.00018 0.00687 -0.00644 0.00043 1.12420 D307 -0.96810 0.00020 0.00648 -0.00596 0.00052 -0.96757 D308 -3.06223 0.00016 0.00662 -0.00631 0.00031 -3.06192 Item Value Threshold Converged? Maximum Force 0.001805 0.000450 NO RMS Force 0.000324 0.000300 NO Maximum Displacement 0.137824 0.001800 NO RMS Displacement 0.030725 0.001200 NO Predicted change in Energy=-2.140960D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 21:32:34 2017, MaxMem= 2147483648 cpu: 108.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.44D-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 0.010642 -0.025891 -1.095640 2 33 0 -1.861835 -0.121973 0.872813 3 33 0 1.870833 0.123871 0.880774 4 6 0 -3.570691 -0.938503 0.204818 5 6 0 -3.576667 -2.146055 -0.538923 6 6 0 -4.806876 -2.701849 -0.926038 7 1 0 -4.812248 -3.613823 -1.520396 8 6 0 -6.013522 -2.114041 -0.561869 9 1 0 -6.958025 -2.557080 -0.875176 10 6 0 -6.004623 -0.964218 0.226104 11 1 0 -6.950729 -0.524660 0.533356 12 6 0 -4.803287 -0.365539 0.627496 13 6 0 -2.311791 -2.884179 -0.974400 14 1 0 -1.461745 -2.490690 -0.408439 15 6 0 -2.365971 -4.393733 -0.664959 16 1 0 -2.582188 -4.570659 0.395921 17 1 0 -1.396778 -4.848184 -0.904980 18 1 0 -3.137140 -4.898734 -1.261337 19 6 0 -2.030259 -2.659840 -2.474292 20 1 0 -2.829927 -3.110033 -3.079049 21 1 0 -1.074552 -3.122762 -2.756959 22 1 0 -1.983565 -1.591382 -2.718813 23 6 0 -4.859822 0.830545 1.580380 24 1 0 -4.004150 1.481885 1.370567 25 6 0 -6.119535 1.707246 1.453435 26 1 0 -6.291960 2.031229 0.419636 27 1 0 -5.999060 2.600949 2.079418 28 1 0 -7.016576 1.178126 1.802761 29 6 0 -4.730704 0.321785 3.034115 30 1 0 -5.584046 -0.326455 3.277114 31 1 0 -4.723273 1.165742 3.738140 32 1 0 -3.807492 -0.253875 3.169631 33 6 0 -1.858459 1.773688 0.105479 34 6 0 -2.405422 2.164558 -1.157415 35 6 0 -2.340822 3.515632 -1.540490 36 1 0 -2.778716 3.809999 -2.492623 37 6 0 -1.727349 4.470935 -0.741252 38 1 0 -1.686468 5.511663 -1.060061 39 6 0 -1.149612 4.083536 0.468098 40 1 0 -0.657323 4.830512 1.085919 41 6 0 -1.196654 2.756508 0.907107 42 6 0 -3.079271 1.211432 -2.141521 43 1 0 -2.933422 0.188136 -1.790174 44 6 0 -4.597889 1.467199 -2.205062 45 1 0 -5.054656 1.370653 -1.217580 46 1 0 -5.074709 0.740054 -2.875546 47 1 0 -4.796658 2.477995 -2.587750 48 6 0 -2.482699 1.309170 -3.561690 49 1 0 -2.692531 2.286839 -4.015347 50 1 0 -2.931957 0.537864 -4.201780 51 1 0 -1.395211 1.162239 -3.551433 52 6 0 -0.608621 2.430555 2.278562 53 1 0 -0.378067 1.361347 2.307460 54 6 0 0.708413 3.162305 2.588710 55 1 0 1.442536 3.016870 1.787922 56 1 0 1.132293 2.763194 3.519183 57 1 0 0.556079 4.241190 2.727890 58 6 0 -1.665464 2.702834 3.368524 59 1 0 -1.933916 3.768622 3.380355 60 1 0 -1.272459 2.431448 4.358260 61 1 0 -2.572560 2.116409 3.183075 62 6 0 3.570363 0.949057 0.197044 63 6 0 3.565829 2.150859 -0.556476 64 6 0 4.791853 2.707546 -0.956730 65 1 0 4.789622 3.614132 -1.559258 66 6 0 6.003046 2.126835 -0.597493 67 1 0 6.943622 2.570111 -0.922077 68 6 0 6.004624 0.983871 0.200707 69 1 0 6.954861 0.550275 0.503444 70 6 0 4.808945 0.385238 0.617221 71 6 0 2.297405 2.881887 -0.994104 72 1 0 1.445866 2.475719 -0.439653 73 6 0 2.335883 4.388543 -0.668252 74 1 0 2.542483 4.555211 0.396060 75 1 0 1.363916 4.836274 -0.909760 76 1 0 3.107004 4.906635 -1.253386 77 6 0 2.030111 2.670634 -2.498375 78 1 0 2.828478 3.136758 -3.092661 79 1 0 1.071010 3.125067 -2.782679 80 1 0 1.998329 1.604266 -2.754224 81 6 0 4.875356 -0.801954 1.580752 82 1 0 4.030308 -1.467366 1.368644 83 6 0 6.150014 -1.660031 1.474372 84 1 0 6.341262 -1.989839 0.445776 85 1 0 6.036399 -2.549778 2.106987 86 1 0 7.034157 -1.113383 1.829666 87 6 0 4.727982 -0.284912 3.030371 88 1 0 5.571685 0.375117 3.275333 89 1 0 4.726053 -1.124880 3.739091 90 1 0 3.796850 0.279824 3.156484 91 6 0 1.859064 -1.777366 0.124757 92 6 0 2.395484 -2.180613 -1.139823 93 6 0 2.297086 -3.528933 -1.525954 94 1 0 2.727737 -3.832386 -2.478342 95 6 0 1.658981 -4.469540 -0.729387 96 1 0 1.588413 -5.507445 -1.052112 97 6 0 1.092674 -4.070860 0.481848 98 1 0 0.579867 -4.806747 1.095961 99 6 0 1.173601 -2.747289 0.925355 100 6 0 3.102592 -1.242440 -2.114390 101 1 0 2.983562 -0.217856 -1.757548 102 6 0 4.613643 -1.545128 -2.161282 103 1 0 5.058513 -1.474654 -1.166151 104 1 0 5.121923 -0.825799 -2.816613 105 1 0 4.786167 -2.557797 -2.552068 106 6 0 2.517441 -1.309732 -3.540174 107 1 0 2.687862 -2.293089 -3.998080 108 1 0 3.006529 -0.555717 -4.171546 109 1 0 1.437422 -1.114125 -3.538519 110 6 0 0.595906 -2.410007 2.298443 111 1 0 0.333755 -1.347799 2.309422 112 6 0 -0.693381 -3.172512 2.647564 113 1 0 -1.441803 -3.071154 1.853063 114 1 0 -1.116745 -2.759723 3.572136 115 1 0 -0.507322 -4.242144 2.815157 116 6 0 1.680045 -2.627056 3.373585 117 1 0 1.981457 -3.683669 3.402435 118 1 0 1.296931 -2.346487 4.364634 119 1 0 2.564292 -2.016669 3.157911 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762636 0.0448667 0.0390556 Leave Link 202 at Wed Mar 8 21:32:35 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9623.8292040992 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= -0.3537686330 Hartrees. Nuclear repulsion after empirical dispersion term = 9623.4754354662 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 21:32:35 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135853 LenP2D= 282394. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.95D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.00D-06 EigRej= 9.65D-07 NDBF= 7214 NBFD= 7214 NRank= 7149 NBFDU= 7149 S*AI*S= 14.6807931510 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= 1466 1472 1482 1488 1499 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 21:42:00 2017, MaxMem= 2147483648 cpu: 3125.7 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 21:42:01 2017, MaxMem= 2147483648 cpu: 3.9 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000605 0.000828 -0.000536 Ang= 0.13 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.78889694351 Leave Link 401 at Wed Mar 8 21:42:48 2017, MaxMem= 2147483648 cpu: 260.2 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.65757600406 DIIS: error= 5.54D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65757600406 IErMin= 1 ErrMin= 5.54D-04 ErrMax= 5.54D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.90D-03 BMatP= 1.90D-03 IDIUse=3 WtCom= 9.94D-01 WtEn= 5.54D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=6.06D-05 MaxDP=7.35D-03 OVMax= 6.72D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 6.06D-05 CP: 1.00D+00 E= -6346.66053451631 Delta-E= -0.002958512252 Rises=F Damp=F DIIS: error= 5.65D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66053451631 IErMin= 2 ErrMin= 5.65D-05 ErrMax= 5.65D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.61D-05 BMatP= 1.90D-03 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.134D-01 0.987D+00 Coeff: 0.134D-01 0.987D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.98D-05 MaxDP=2.04D-03 DE=-2.96D-03 OVMax= 5.99D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.95D-05 CP: 1.00D+00 9.48D-01 E= -6346.66036949832 Delta-E= 0.000165017991 Rises=F Damp=F DIIS: error= 1.64D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66053451631 IErMin= 2 ErrMin= 5.65D-05 ErrMax= 1.64D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.60D-04 BMatP= 2.61D-05 IDIUse=3 WtCom= 4.39D-01 WtEn= 5.61D-01 Coeff-Com: -0.151D-02 0.721D+00 0.280D+00 Coeff-En: 0.000D+00 0.801D+00 0.199D+00 Coeff: -0.661D-03 0.766D+00 0.235D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.11D-05 MaxDP=1.19D-03 DE= 1.65D-04 OVMax= 3.71D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 3.47D-06 CP: 1.00D+00 9.74D-01 4.68D-01 E= -6346.66056235776 Delta-E= -0.000192859434 Rises=F Damp=F DIIS: error= 1.99D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66056235776 IErMin= 4 ErrMin= 1.99D-05 ErrMax= 1.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-06 BMatP= 2.61D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.175D-02 0.411D+00 0.109D+00 0.482D+00 Coeff: -0.175D-02 0.411D+00 0.109D+00 0.482D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.04D-06 MaxDP=4.08D-04 DE=-1.93D-04 OVMax= 7.12D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -6346.66148211612 Delta-E= -0.000919758362 Rises=F Damp=F DIIS: error= 3.98D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66148211612 IErMin= 1 ErrMin= 3.98D-05 ErrMax= 3.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.24D-06 BMatP= 9.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.04D-06 MaxDP=4.08D-04 DE=-9.20D-04 OVMax= 1.53D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.38D-05 CP: 1.00D+00 E= -6346.66148576094 Delta-E= -0.000003644822 Rises=F Damp=F DIIS: error= 4.14D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66148576094 IErMin= 1 ErrMin= 3.98D-05 ErrMax= 4.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.12D-06 BMatP= 9.24D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.420D+00 0.580D+00 Coeff: 0.420D+00 0.580D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.15D-06 MaxDP=9.12D-04 DE=-3.64D-06 OVMax= 1.32D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 4.08D-06 CP: 1.00D+00 9.72D-01 E= -6346.66148139483 Delta-E= 0.000004366111 Rises=F Damp=F DIIS: error= 5.77D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66148576094 IErMin= 1 ErrMin= 3.98D-05 ErrMax= 5.77D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.00D-05 BMatP= 6.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.269D-01 0.551D+00 0.422D+00 Coeff: 0.269D-01 0.551D+00 0.422D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.39D-06 MaxDP=3.09D-04 DE= 4.37D-06 OVMax= 7.91D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.79D-06 CP: 1.00D+00 9.81D-01 6.14D-01 E= -6346.66149196400 Delta-E= -0.000010569174 Rises=F Damp=F DIIS: error= 1.39D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66149196400 IErMin= 4 ErrMin= 1.39D-05 ErrMax= 1.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.87D-07 BMatP= 6.12D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.400D-02 0.372D+00 0.311D+00 0.322D+00 Coeff: -0.400D-02 0.372D+00 0.311D+00 0.322D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=8.96D-07 MaxDP=1.23D-04 DE=-1.06D-05 OVMax= 3.46D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 5.58D-07 CP: 1.00D+00 9.83D-01 6.26D-01 6.11D-01 E= -6346.66149289560 Delta-E= -0.000000931592 Rises=F Damp=F DIIS: error= 2.12D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66149289560 IErMin= 5 ErrMin= 2.12D-06 ErrMax= 2.12D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 7.87D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.402D-02 0.172D+00 0.145D+00 0.185D+00 0.501D+00 Coeff: -0.402D-02 0.172D+00 0.145D+00 0.185D+00 0.501D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.85D-07 MaxDP=8.26D-05 DE=-9.32D-07 OVMax= 6.85D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 9.87D-01 5.89D-01 5.79D-01 7.26D-01 E= -6346.66149291433 Delta-E= -0.000000018736 Rises=F Damp=F DIIS: error= 1.31D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.66149291433 IErMin= 6 ErrMin= 1.31D-06 ErrMax= 1.31D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.72D-09 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.233D-02 0.742D-01 0.632D-01 0.884D-01 0.354D+00 0.422D+00 Coeff: -0.233D-02 0.742D-01 0.632D-01 0.884D-01 0.354D+00 0.422D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=7.74D-08 MaxDP=1.46D-05 DE=-1.87D-08 OVMax= 2.58D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 6.42D-08 CP: 1.00D+00 9.88D-01 5.87D-01 5.65D-01 7.04D-01 CP: 8.15D-01 E= -6346.66149291990 Delta-E= -0.000000005564 Rises=F Damp=F DIIS: error= 5.83D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66149291990 IErMin= 7 ErrMin= 5.83D-07 ErrMax= 5.83D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.23D-09 BMatP= 5.72D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.116D-02 0.292D-01 0.252D-01 0.372D-01 0.185D+00 0.323D+00 Coeff-Com: 0.402D+00 Coeff: -0.116D-02 0.292D-01 0.252D-01 0.372D-01 0.185D+00 0.323D+00 Coeff: 0.402D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=3.82D-08 MaxDP=4.45D-06 DE=-5.56D-09 OVMax= 9.69D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 9.88D-01 5.89D-01 5.66D-01 7.17D-01 CP: 7.76D-01 5.74D-01 E= -6346.66149292057 Delta-E= -0.000000000673 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.66149292057 IErMin= 8 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 1.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.449D-03 0.941D-02 0.829D-02 0.131D-01 0.769D-01 0.162D+00 Coeff-Com: 0.284D+00 0.446D+00 Coeff: -0.449D-03 0.941D-02 0.829D-02 0.131D-01 0.769D-01 0.162D+00 Coeff: 0.284D+00 0.446D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.22D-08 MaxDP=1.86D-06 DE=-6.73D-10 OVMax= 4.30D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 7.83D-09 CP: 1.00D+00 9.88D-01 5.90D-01 5.67D-01 7.14D-01 CP: 7.74D-01 6.45D-01 6.83D-01 E= -6346.66149292058 Delta-E= -0.000000000015 Rises=F Damp=F DIIS: error= 5.13D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.66149292058 IErMin= 9 ErrMin= 5.13D-08 ErrMax= 5.13D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.52D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.135D-03 0.213D-02 0.195D-02 0.349D-02 0.248D-01 0.612D-01 Coeff-Com: 0.128D+00 0.289D+00 0.490D+00 Coeff: -0.135D-03 0.213D-02 0.195D-02 0.349D-02 0.248D-01 0.612D-01 Coeff: 0.128D+00 0.289D+00 0.490D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.15D-09 MaxDP=5.23D-07 DE=-1.46D-11 OVMax= 1.53D-06 SCF Done: E(RB97D) = -6346.66149292 A.U. after 13 cycles NFock= 13 Conv=0.42D-08 -V/T= 2.0026 KE= 6.329899158802D+03 PE=-3.428949189826D+04 EE= 1.198945581108D+04 Leave Link 502 at Wed Mar 8 21:53:41 2017, MaxMem= 2147483648 cpu: 3630.4 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135853 LenP2D= 282394. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 21:53:51 2017, MaxMem= 2147483648 cpu: 56.7 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 21:53:51 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 21:55:30 2017, MaxMem= 2147483648 cpu: 560.3 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 2.17605015D-02-3.14510890D-02-5.14782779D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000536491 0.000842092 -0.000352947 2 33 -0.000051741 -0.000482373 0.000040015 3 33 -0.000244608 0.000510629 0.000006439 4 6 0.000163444 -0.000061032 -0.000527556 5 6 -0.000107394 -0.000288739 0.000308470 6 6 -0.000228375 -0.000020012 -0.000052863 7 1 -0.000447253 0.000151479 -0.000031650 8 6 -0.000054500 0.000023347 -0.000078636 9 1 0.000055301 0.000096293 0.000017313 10 6 0.000039622 -0.000227823 0.000159689 11 1 0.000259116 -0.000183670 -0.000082768 12 6 0.000063693 0.000024012 0.000013225 13 6 0.000113560 -0.000220789 -0.000035643 14 1 0.000110192 0.000079868 0.000200383 15 6 0.000181153 0.000274615 -0.000204251 16 1 -0.000033133 0.000109542 0.000057530 17 1 0.000050181 -0.000001818 -0.000014883 18 1 0.000384583 0.000017189 0.000128606 19 6 -0.000044946 -0.000350062 0.000047429 20 1 -0.000045720 -0.000044590 -0.000005849 21 1 0.000039671 0.000001010 -0.000072030 22 1 0.000104466 -0.000402898 0.000005269 23 6 -0.000165617 -0.000130924 0.000029770 24 1 -0.000068657 0.000060715 0.000042353 25 6 0.000113797 0.000231629 0.000016220 26 1 0.000057407 -0.000003411 -0.000103118 27 1 -0.000073964 -0.000046696 0.000013912 28 1 -0.000112369 0.000216993 -0.000013091 29 6 -0.000001408 0.000098481 -0.000120776 30 1 -0.000007788 0.000030922 0.000032013 31 1 0.000007917 0.000061363 0.000058032 32 1 0.000004410 0.000015733 -0.000012670 33 6 -0.000275811 -0.000196907 0.000026948 34 6 -0.000016173 0.000118469 -0.000090672 35 6 -0.000065619 0.000252277 0.000101495 36 1 -0.000016438 0.000254924 0.000252743 37 6 0.000061802 -0.000002946 -0.000045673 38 1 0.000039620 -0.000067003 0.000079326 39 6 -0.000050999 0.000085899 0.000037787 40 1 -0.000039898 -0.000098088 -0.000022744 41 6 0.000106505 0.000185576 -0.000046094 42 6 -0.000255547 0.000022294 0.000034392 43 1 0.000038277 0.000007240 0.000226563 44 6 0.000005881 0.000021733 0.000195461 45 1 -0.000119297 -0.000005991 -0.000143208 46 1 -0.000035115 -0.000016213 0.000008019 47 1 0.000012084 0.000040134 -0.000092596 48 6 0.000133651 -0.000184360 0.000019153 49 1 0.000213437 -0.000247688 -0.000048480 50 1 -0.000039411 0.000024806 -0.000049719 51 1 0.000190801 0.000131133 0.000145183 52 6 0.000139607 0.000273889 -0.000033193 53 1 0.000137793 -0.000075148 -0.000081480 54 6 -0.000146331 0.000046538 0.000050431 55 1 -0.000001297 0.000106422 -0.000034703 56 1 0.000000269 0.000060138 -0.000012672 57 1 0.000146776 0.000089006 -0.000042230 58 6 0.000190821 0.000090490 -0.000086610 59 1 -0.000042064 -0.000055355 0.000027826 60 1 -0.000016404 0.000057875 0.000026482 61 1 -0.000063578 -0.000120662 -0.000002407 62 6 0.000257426 -0.000204074 -0.000185994 63 6 0.000269387 0.000265286 0.000005726 64 6 0.000116502 0.000024363 0.000058721 65 1 0.000249593 -0.000088372 0.000107732 66 6 0.000071212 0.000033551 -0.000027916 67 1 -0.000073780 -0.000074003 0.000037280 68 6 0.000030402 0.000227026 -0.000143582 69 1 -0.000243935 0.000107233 -0.000178381 70 6 -0.000084605 -0.000357228 -0.000150200 71 6 -0.000027424 -0.000046547 0.000068569 72 1 -0.000098855 -0.000201116 0.000260377 73 6 -0.000000152 -0.000281636 0.000077281 74 1 -0.000004623 -0.000012908 0.000069313 75 1 -0.000073983 0.000025778 -0.000052514 76 1 -0.000263912 0.000029288 0.000045356 77 6 0.000053490 -0.000029965 0.000018682 78 1 0.000007717 -0.000017510 -0.000010301 79 1 -0.000039741 -0.000039852 -0.000051245 80 1 -0.000078622 -0.000096462 -0.000022426 81 6 0.000189109 0.000124328 -0.000031808 82 1 0.000167211 0.000151448 -0.000023545 83 6 -0.000192212 -0.000120249 0.000185916 84 1 -0.000021320 -0.000044176 0.000009428 85 1 0.000113774 -0.000009401 0.000015676 86 1 0.000087076 -0.000175300 0.000134064 87 6 0.000133099 -0.000108667 -0.000105356 88 1 -0.000024622 -0.000011303 0.000020823 89 1 -0.000020969 0.000041770 0.000092141 90 1 -0.000115580 -0.000015662 -0.000097323 91 6 -0.000481602 -0.000362934 -0.000036647 92 6 0.000247178 0.000087779 0.000101539 93 6 0.000018477 -0.000171884 0.000085029 94 1 -0.000038645 0.000027603 0.000160447 95 6 -0.000077034 -0.000082623 -0.000125719 96 1 0.000016781 0.000130225 0.000045176 97 6 0.000095555 -0.000073071 0.000021178 98 1 0.000181029 0.000028463 -0.000279266 99 6 0.000046359 -0.000371116 -0.000056436 100 6 0.000480129 0.000029907 0.000088440 101 1 -0.000055516 0.000221997 0.000030569 102 6 -0.000273963 0.000036023 0.000072795 103 1 -0.000022378 0.000099798 -0.000035428 104 1 0.000057964 0.000057357 -0.000041513 105 1 -0.000028403 0.000018951 -0.000017548 106 6 0.000036949 -0.000002541 -0.000149323 107 1 -0.000065163 0.000076795 -0.000064490 108 1 -0.000014790 -0.000074317 -0.000065676 109 1 0.000059303 -0.000048133 -0.000027058 110 6 0.000126138 -0.000050624 0.000039708 111 1 -0.000006933 0.000056451 -0.000129133 112 6 -0.000108431 0.000205795 0.000049947 113 1 -0.000146460 -0.000126200 -0.000134478 114 1 -0.000009360 -0.000022151 0.000021094 115 1 -0.000164466 0.000065793 0.000052765 116 6 -0.000066751 -0.000051249 0.000176482 117 1 0.000003252 -0.000005806 -0.000001258 118 1 0.000037477 0.000040076 0.000066541 119 1 0.000013748 -0.000015557 0.000158504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000842092 RMS 0.000147542 Leave Link 716 at Wed Mar 8 21:55:30 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.003100223 RMS 0.000358904 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 = .35890D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 20 22 23 24 25 26 27 28 DE= -9.28D-05 DEPred=-2.14D-04 R= 4.33D-01 Trust test= 4.33D-01 RLast= 1.47D-01 DXMaxT set to 8.41D-02 ITU= 0 1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 1 0 -1 ITU= 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00259 0.00267 0.00278 0.00283 0.00310 Eigenvalues --- 0.00310 0.00320 0.00348 0.00387 0.00390 Eigenvalues --- 0.00395 0.00403 0.00406 0.00415 0.00436 Eigenvalues --- 0.00447 0.00457 0.00480 0.00494 0.00526 Eigenvalues --- 0.00569 0.00672 0.00866 0.00920 0.01068 Eigenvalues --- 0.01170 0.01197 0.01255 0.01314 0.01348 Eigenvalues --- 0.01374 0.01388 0.01424 0.01446 0.01665 Eigenvalues --- 0.01753 0.01918 0.02045 0.02086 0.02143 Eigenvalues --- 0.02237 0.02273 0.02276 0.02286 0.02304 Eigenvalues --- 0.02329 0.02347 0.02349 0.02353 0.02380 Eigenvalues --- 0.02388 0.02396 0.02408 0.02432 0.02445 Eigenvalues --- 0.02470 0.02479 0.02613 0.02843 0.03086 Eigenvalues --- 0.03230 0.03733 0.03753 0.03797 0.03867 Eigenvalues --- 0.03903 0.03911 0.04017 0.04220 0.04742 Eigenvalues --- 0.04884 0.04925 0.04982 0.04987 0.05009 Eigenvalues --- 0.05017 0.05088 0.05107 0.05293 0.05311 Eigenvalues --- 0.05348 0.05407 0.05420 0.05430 0.05435 Eigenvalues --- 0.05454 0.05474 0.05486 0.05508 0.05510 Eigenvalues --- 0.05521 0.05534 0.05550 0.05601 0.05616 Eigenvalues --- 0.05624 0.05629 0.05632 0.05634 0.05640 Eigenvalues --- 0.05646 0.05647 0.05650 0.05665 0.05669 Eigenvalues --- 0.05676 0.05688 0.05692 0.05711 0.05721 Eigenvalues --- 0.05731 0.05739 0.05765 0.05771 0.05780 Eigenvalues --- 0.05816 0.05839 0.05867 0.07120 0.07290 Eigenvalues --- 0.08221 0.09040 0.11104 0.11280 0.12076 Eigenvalues --- 0.12897 0.13805 0.14312 0.14430 0.14695 Eigenvalues --- 0.14805 0.15248 0.15655 0.15773 0.15942 Eigenvalues --- 0.15991 0.15996 0.15997 0.15998 0.15998 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 0.16001 0.16002 0.16005 0.16007 Eigenvalues --- 0.16007 0.16020 0.16029 0.16049 0.16078 Eigenvalues --- 0.16082 0.16104 0.16122 0.16181 0.16194 Eigenvalues --- 0.16416 0.16459 0.16655 0.16874 0.17196 Eigenvalues --- 0.17619 0.17762 0.18101 0.18172 0.18346 Eigenvalues --- 0.18441 0.18583 0.18759 0.18969 0.19547 Eigenvalues --- 0.19849 0.20499 0.22012 0.22073 0.22109 Eigenvalues --- 0.22195 0.23434 0.23459 0.23484 0.23551 Eigenvalues --- 0.24054 0.24435 0.24453 0.24806 0.24850 Eigenvalues --- 0.24876 0.24892 0.25089 0.25732 0.26380 Eigenvalues --- 0.26733 0.28124 0.28644 0.28781 0.28796 Eigenvalues --- 0.28934 0.28965 0.29037 0.29320 0.29493 Eigenvalues --- 0.29542 0.29608 0.29629 0.29650 0.29698 Eigenvalues --- 0.29723 0.29876 0.29907 0.30046 0.30326 Eigenvalues --- 0.30377 0.30648 0.30735 0.30804 0.32751 Eigenvalues --- 0.34055 0.35179 0.38342 0.38615 0.38818 Eigenvalues --- 0.39883 0.40092 0.40936 0.41597 0.42559 Eigenvalues --- 0.43403 0.43974 0.44166 0.44461 0.44873 Eigenvalues --- 0.46039 0.46566 0.46873 0.47195 0.47315 Eigenvalues --- 0.47480 0.47588 0.47645 0.47707 0.47737 Eigenvalues --- 0.47810 0.47894 0.48091 0.48238 0.48553 Eigenvalues --- 0.48681 0.48891 0.49815 0.50088 0.50218 Eigenvalues --- 0.50456 0.50489 0.50759 0.51111 0.51130 Eigenvalues --- 0.51145 0.51181 0.51211 0.51233 0.51234 Eigenvalues --- 0.51257 0.51281 0.51284 0.51287 0.51288 Eigenvalues --- 0.51294 0.51312 0.51317 0.51321 0.51325 Eigenvalues --- 0.51333 0.51337 0.51344 0.51356 0.51365 Eigenvalues --- 0.51376 0.51380 0.51395 0.51398 0.51417 Eigenvalues --- 0.51419 0.51423 0.51427 0.51429 0.51435 Eigenvalues --- 0.51459 0.51467 0.51471 0.51478 0.51494 Eigenvalues --- 0.51503 0.51515 0.51526 0.51570 0.51586 Eigenvalues --- 0.51633 0.51770 0.52476 0.53024 0.54938 Eigenvalues --- 0.57487 0.57533 0.57583 0.57620 0.57632 Eigenvalues --- 0.57663 0.57717 0.57788 0.57804 0.57879 Eigenvalues --- 0.57899 0.61009 0.68007 0.78731 0.87414 Eigenvalues --- 1.50684 En-DIIS/RFO-DIIS IScMMF= 0 using points: 28 27 26 25 24 RFO step: Lambda=-1.13180319D-04. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -5.20D-04 SmlDif= 1.00D-05 RMS Error= 0.5982252877D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.58510 0.34914 -0.03548 0.03793 0.06331 Iteration 1 RMS(Cart)= 0.01654534 RMS(Int)= 0.00007556 Iteration 2 RMS(Cart)= 0.00013337 RMS(Int)= 0.00000175 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000175 ITry= 1 IFail=0 DXMaxC= 1.15D-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 5.13721 -0.00013 -0.00069 0.00185 0.00116 5.13837 R2 5.13677 -0.00028 0.00066 -0.00042 0.00023 5.13700 R3 3.79507 0.00031 0.00075 0.00014 0.00089 3.79596 R4 3.86464 0.00006 0.00037 -0.00005 0.00032 3.86496 R5 3.79681 -0.00046 0.00029 -0.00107 -0.00078 3.79603 R6 3.86651 0.00010 0.00010 0.00027 0.00037 3.86688 R7 2.68006 0.00082 0.00034 0.00024 0.00058 2.68064 R8 2.68995 0.00001 0.00019 0.00004 0.00023 2.69018 R9 2.65382 0.00028 0.00014 -0.00012 0.00002 2.65384 R10 2.88725 0.00088 0.00036 0.00008 0.00045 2.88770 R11 2.05710 -0.00033 0.00012 -0.00049 -0.00037 2.05673 R12 2.62810 -0.00018 0.00008 -0.00044 -0.00036 2.62774 R13 2.05844 -0.00011 0.00008 -0.00032 -0.00023 2.05821 R14 2.63417 -0.00030 0.00011 -0.00052 -0.00041 2.63375 R15 2.05514 -0.00027 0.00010 -0.00044 -0.00033 2.05481 R16 2.64747 0.00007 0.00034 -0.00070 -0.00036 2.64710 R17 2.89184 0.00047 0.00047 -0.00041 0.00006 2.89189 R18 2.06813 0.00017 -0.00006 0.00032 0.00026 2.06839 R19 2.91376 -0.00001 0.00019 -0.00046 -0.00027 2.91349 R20 2.91488 0.00012 -0.00034 0.00067 0.00033 2.91521 R21 2.07313 0.00007 -0.00002 0.00006 0.00004 2.07316 R22 2.07308 0.00006 0.00009 -0.00010 -0.00001 2.07307 R23 2.07474 -0.00017 -0.00009 0.00015 0.00006 2.07480 R24 2.07687 0.00006 -0.00004 0.00018 0.00014 2.07701 R25 2.07661 0.00006 0.00002 0.00007 0.00008 2.07670 R26 2.07317 -0.00034 0.00005 -0.00027 -0.00021 2.07296 R27 2.07047 0.00000 -0.00018 0.00031 0.00014 2.07061 R28 2.91018 0.00001 -0.00005 0.00010 0.00005 2.91022 R29 2.92074 -0.00002 -0.00013 0.00011 -0.00003 2.92072 R30 2.07305 0.00009 -0.00003 0.00008 0.00005 2.07310 R31 2.07446 -0.00002 0.00009 -0.00013 -0.00004 2.07443 R32 2.07584 -0.00011 -0.00003 0.00007 0.00004 2.07589 R33 2.07651 0.00000 0.00001 0.00006 0.00006 2.07658 R34 2.07695 0.00006 -0.00003 0.00016 0.00013 2.07708 R35 2.07188 0.00001 0.00002 0.00005 0.00006 2.07194 R36 2.70360 -0.00050 -0.00008 -0.00005 -0.00013 2.70347 R37 2.70338 0.00062 0.00009 0.00064 0.00073 2.70412 R38 2.65661 0.00016 0.00020 -0.00033 -0.00013 2.65648 R39 2.88515 0.00012 0.00022 -0.00009 0.00013 2.88528 R40 2.05708 -0.00028 0.00006 -0.00036 -0.00030 2.05678 R41 2.62375 -0.00015 0.00009 -0.00037 -0.00028 2.62347 R42 2.05835 -0.00011 0.00010 -0.00035 -0.00024 2.05810 R43 2.63641 -0.00018 0.00010 -0.00036 -0.00026 2.63615 R44 2.05453 -0.00010 0.00014 -0.00043 -0.00029 2.05424 R45 2.64288 -0.00008 0.00037 -0.00084 -0.00047 2.64241 R46 2.88635 0.00011 0.00062 -0.00110 -0.00048 2.88587 R47 2.06305 0.00015 -0.00009 0.00040 0.00031 2.06336 R48 2.91267 0.00011 0.00011 -0.00030 -0.00019 2.91248 R49 2.91675 0.00012 0.00010 -0.00007 0.00003 2.91678 R50 2.06411 -0.00009 0.00004 -0.00023 -0.00018 2.06393 R51 2.07495 0.00002 0.00000 0.00008 0.00008 2.07504 R52 2.07670 0.00006 -0.00002 0.00014 0.00013 2.07682 R53 2.07498 -0.00022 -0.00008 0.00009 0.00001 2.07499 R54 2.07566 -0.00001 0.00003 0.00001 0.00004 2.07569 R55 2.07382 0.00022 0.00000 0.00018 0.00019 2.07400 R56 2.06767 0.00012 -0.00002 0.00017 0.00015 2.06782 R57 2.90688 0.00026 0.00027 -0.00042 -0.00015 2.90673 R58 2.91476 -0.00006 -0.00019 0.00016 -0.00003 2.91473 R59 2.07126 0.00002 -0.00007 0.00016 0.00008 2.07134 R60 2.07418 0.00000 0.00008 -0.00010 -0.00002 2.07416 R61 2.07575 -0.00002 -0.00002 0.00012 0.00010 2.07585 R62 2.07708 -0.00001 -0.00002 0.00011 0.00009 2.07716 R63 2.07671 0.00003 -0.00003 0.00015 0.00012 2.07683 R64 2.07105 0.00014 0.00004 -0.00001 0.00002 2.07107 R65 2.68058 -0.00083 0.00005 -0.00033 -0.00027 2.68030 R66 2.69147 -0.00014 0.00022 -0.00057 -0.00035 2.69112 R67 2.65454 -0.00007 0.00010 -0.00030 -0.00020 2.65434 R68 2.88752 0.00051 -0.00009 0.00065 0.00055 2.88808 R69 2.05706 -0.00023 0.00011 -0.00043 -0.00032 2.05674 R70 2.62751 0.00000 0.00009 -0.00027 -0.00018 2.62733 R71 2.05844 -0.00011 0.00009 -0.00032 -0.00024 2.05821 R72 2.63445 0.00012 0.00024 -0.00046 -0.00023 2.63422 R73 2.05503 -0.00025 0.00005 -0.00034 -0.00029 2.05474 R74 2.64662 0.00040 0.00040 -0.00054 -0.00013 2.64649 R75 2.89210 0.00032 0.00047 -0.00043 0.00004 2.89214 R76 2.06794 0.00034 -0.00003 0.00031 0.00029 2.06822 R77 2.91390 -0.00003 0.00024 -0.00071 -0.00047 2.91343 R78 2.91466 0.00015 -0.00005 0.00022 0.00017 2.91482 R79 2.07287 0.00005 -0.00002 0.00013 0.00011 2.07297 R80 2.07312 0.00008 0.00007 -0.00007 0.00000 2.07312 R81 2.07477 -0.00012 0.00001 0.00000 0.00000 2.07477 R82 2.07684 0.00000 0.00001 0.00005 0.00006 2.07690 R83 2.07630 0.00006 0.00001 0.00007 0.00008 2.07638 R84 2.07320 0.00004 0.00002 0.00003 0.00005 2.07326 R85 2.07170 -0.00020 0.00014 -0.00029 -0.00015 2.07156 R86 2.91065 -0.00002 0.00017 -0.00050 -0.00033 2.91032 R87 2.92172 -0.00010 0.00002 -0.00025 -0.00022 2.92150 R88 2.07299 0.00000 0.00002 -0.00001 0.00001 2.07300 R89 2.07419 0.00005 0.00004 0.00001 0.00006 2.07425 R90 2.07592 -0.00012 0.00006 -0.00013 -0.00007 2.07585 R91 2.07653 -0.00002 0.00006 -0.00006 0.00000 2.07653 R92 2.07684 0.00005 -0.00004 0.00019 0.00016 2.07700 R93 2.07168 0.00011 -0.00008 0.00028 0.00020 2.07188 R94 2.70536 -0.00003 0.00037 -0.00085 -0.00048 2.70488 R95 2.70671 0.00019 -0.00006 0.00037 0.00030 2.70701 R96 2.65689 -0.00001 0.00029 -0.00066 -0.00037 2.65652 R97 2.88451 0.00044 0.00050 -0.00074 -0.00023 2.88428 R98 2.05675 -0.00015 0.00008 -0.00032 -0.00024 2.05652 R99 2.62287 -0.00013 0.00027 -0.00060 -0.00032 2.62255 R100 2.05831 -0.00011 0.00009 -0.00031 -0.00023 2.05808 R101 2.63665 0.00002 0.00013 -0.00024 -0.00012 2.63653 R102 2.05419 -0.00026 0.00014 -0.00056 -0.00042 2.05377 R103 2.64230 0.00022 0.00032 -0.00044 -0.00012 2.64218 R104 2.88631 0.00042 0.00033 0.00022 0.00055 2.88686 R105 2.06255 0.00021 -0.00010 0.00035 0.00025 2.06281 R106 2.91355 -0.00017 0.00011 -0.00058 -0.00047 2.91308 R107 2.91520 0.00026 0.00028 -0.00040 -0.00012 2.91508 R108 2.06418 0.00003 0.00011 -0.00018 -0.00007 2.06412 R109 2.07461 0.00007 -0.00003 0.00019 0.00015 2.07476 R110 2.07696 -0.00004 0.00001 0.00003 0.00004 2.07700 R111 2.07501 -0.00009 0.00005 -0.00009 -0.00004 2.07497 R112 2.07558 0.00001 0.00002 0.00004 0.00006 2.07564 R113 2.07415 -0.00004 -0.00008 0.00020 0.00013 2.07427 R114 2.06761 0.00007 -0.00021 0.00054 0.00034 2.06795 R115 2.90647 0.00009 -0.00007 0.00000 -0.00007 2.90640 R116 2.91435 0.00023 -0.00022 0.00064 0.00042 2.91476 R117 2.07151 0.00023 -0.00010 0.00014 0.00003 2.07154 R118 2.07394 0.00001 0.00002 0.00003 0.00005 2.07399 R119 2.07596 -0.00013 0.00000 -0.00003 -0.00003 2.07593 R120 2.07708 0.00000 -0.00001 0.00008 0.00008 2.07715 R121 2.07670 0.00005 -0.00002 0.00015 0.00013 2.07683 R122 2.07094 -0.00008 -0.00001 0.00009 0.00008 2.07101 A1 1.51760 -0.00310 -0.00049 0.00083 0.00034 1.51794 A2 1.93866 0.00157 0.00145 -0.00102 0.00043 1.93909 A3 1.26024 -0.00155 0.00034 -0.00164 -0.00130 1.25894 A4 1.82707 0.00219 0.00046 -0.00008 0.00039 1.82746 A5 1.93271 -0.00041 -0.00140 0.00145 0.00006 1.93276 A6 1.24107 0.00028 0.00074 0.00074 0.00148 1.24255 A7 1.83461 -0.00040 0.00117 -0.00291 -0.00175 1.83286 A8 2.12258 0.00119 0.00035 0.00053 0.00087 2.12345 A9 2.06507 -0.00138 -0.00043 -0.00126 -0.00171 2.06336 A10 2.08839 0.00012 -0.00015 -0.00012 -0.00027 2.08812 A11 2.07742 -0.00053 0.00007 -0.00053 -0.00045 2.07696 A12 2.16196 0.00022 0.00017 0.00040 0.00057 2.16253 A13 2.04367 0.00031 -0.00028 0.00018 -0.00010 2.04358 A14 2.07875 0.00018 0.00020 -0.00009 0.00012 2.07887 A15 2.11834 0.00025 -0.00001 0.00045 0.00044 2.11878 A16 2.08608 -0.00042 -0.00020 -0.00037 -0.00056 2.08552 A17 2.10029 -0.00008 -0.00008 0.00017 0.00010 2.10038 A18 2.08418 0.00015 0.00002 -0.00010 -0.00009 2.08409 A19 2.09858 -0.00007 0.00006 -0.00008 -0.00003 2.09856 A20 2.08007 -0.00021 -0.00023 0.00006 -0.00018 2.07990 A21 2.11756 0.00001 0.00000 0.00005 0.00005 2.11761 A22 2.08555 0.00020 0.00023 -0.00011 0.00012 2.08568 A23 2.07766 -0.00001 0.00001 0.00018 0.00019 2.07785 A24 2.13116 -0.00060 -0.00013 -0.00020 -0.00033 2.13083 A25 2.07228 0.00061 0.00010 -0.00015 -0.00005 2.07223 A26 1.89856 -0.00027 -0.00058 0.00080 0.00022 1.89878 A27 1.96783 0.00087 0.00017 0.00119 0.00136 1.96919 A28 1.93691 -0.00014 0.00042 -0.00083 -0.00041 1.93650 A29 1.84992 -0.00042 -0.00007 -0.00099 -0.00107 1.84885 A30 1.88473 0.00059 0.00035 0.00059 0.00094 1.88567 A31 1.92192 -0.00064 -0.00030 -0.00075 -0.00105 1.92087 A32 1.93787 -0.00021 -0.00019 0.00037 0.00018 1.93806 A33 1.90775 -0.00009 0.00012 -0.00048 -0.00036 1.90739 A34 1.94549 0.00053 0.00012 0.00091 0.00103 1.94652 A35 1.89536 0.00005 -0.00015 0.00009 -0.00005 1.89530 A36 1.88880 -0.00007 0.00015 -0.00041 -0.00026 1.88854 A37 1.88721 -0.00022 -0.00006 -0.00051 -0.00058 1.88663 A38 1.92057 -0.00011 -0.00001 -0.00017 -0.00017 1.92040 A39 1.92580 0.00007 -0.00018 0.00075 0.00056 1.92636 A40 1.94566 0.00028 -0.00002 0.00049 0.00048 1.94614 A41 1.89515 -0.00001 0.00018 -0.00049 -0.00031 1.89484 A42 1.88311 -0.00014 -0.00028 0.00010 -0.00017 1.88294 A43 1.89223 -0.00010 0.00031 -0.00073 -0.00042 1.89180 A44 1.89289 -0.00008 -0.00035 0.00065 0.00030 1.89319 A45 2.00849 0.00022 0.00087 -0.00022 0.00065 2.00913 A46 1.90213 0.00000 0.00025 -0.00075 -0.00049 1.90164 A47 1.85941 -0.00017 -0.00081 0.00092 0.00010 1.85951 A48 1.88658 -0.00002 -0.00021 -0.00030 -0.00052 1.88606 A49 1.91055 0.00003 0.00016 -0.00026 -0.00009 1.91046 A50 1.95453 -0.00016 -0.00054 0.00135 0.00081 1.95533 A51 1.90359 0.00008 0.00001 0.00007 0.00008 1.90367 A52 1.94718 0.00024 0.00033 -0.00012 0.00021 1.94739 A53 1.89040 0.00001 -0.00003 -0.00021 -0.00024 1.89016 A54 1.88976 0.00000 0.00054 -0.00119 -0.00064 1.88912 A55 1.87593 -0.00018 -0.00032 0.00005 -0.00027 1.87567 A56 1.91485 0.00005 0.00017 -0.00010 0.00008 1.91493 A57 1.92868 0.00006 -0.00013 0.00062 0.00048 1.92917 A58 1.93845 -0.00004 -0.00012 -0.00018 -0.00030 1.93815 A59 1.89293 -0.00004 -0.00002 -0.00005 -0.00008 1.89285 A60 1.89319 0.00000 -0.00001 0.00000 -0.00001 1.89318 A61 1.89474 -0.00003 0.00012 -0.00029 -0.00018 1.89456 A62 2.19422 -0.00080 -0.00060 -0.00078 -0.00138 2.19284 A63 2.01234 0.00077 0.00053 0.00092 0.00144 2.01378 A64 2.07579 0.00003 -0.00002 -0.00017 -0.00018 2.07561 A65 2.07777 -0.00001 0.00011 -0.00008 0.00003 2.07780 A66 2.17385 -0.00127 -0.00033 -0.00101 -0.00135 2.17250 A67 2.03154 0.00127 0.00021 0.00112 0.00133 2.03287 A68 2.07116 0.00019 0.00029 -0.00020 0.00009 2.07125 A69 2.12316 0.00003 0.00002 -0.00007 -0.00004 2.12312 A70 2.08884 -0.00022 -0.00031 0.00027 -0.00004 2.08880 A71 2.10076 -0.00002 -0.00001 0.00003 0.00002 2.10079 A72 2.08392 0.00006 -0.00018 0.00039 0.00021 2.08413 A73 2.09843 -0.00004 0.00019 -0.00042 -0.00023 2.09820 A74 2.08210 -0.00004 -0.00011 0.00013 0.00002 2.08213 A75 2.11958 0.00004 0.00019 -0.00018 0.00001 2.11959 A76 2.08148 0.00000 -0.00008 0.00005 -0.00003 2.08145 A77 2.08466 -0.00016 -0.00016 0.00008 -0.00009 2.08457 A78 2.13488 0.00064 0.00088 -0.00020 0.00068 2.13556 A79 2.06167 -0.00048 -0.00073 0.00017 -0.00055 2.06112 A80 1.89521 -0.00017 -0.00092 0.00077 -0.00016 1.89505 A81 1.93675 -0.00010 0.00004 0.00079 0.00083 1.93758 A82 1.96379 0.00025 0.00096 -0.00129 -0.00034 1.96345 A83 1.87595 0.00015 0.00014 -0.00012 0.00002 1.87596 A84 1.87951 -0.00026 -0.00040 -0.00035 -0.00075 1.87876 A85 1.90962 0.00011 0.00012 0.00024 0.00035 1.90998 A86 1.93915 0.00024 0.00002 0.00050 0.00052 1.93968 A87 1.92106 0.00003 -0.00012 0.00031 0.00019 1.92125 A88 1.92324 -0.00014 -0.00012 0.00012 0.00000 1.92324 A89 1.88800 -0.00009 0.00014 -0.00051 -0.00037 1.88763 A90 1.89704 -0.00005 0.00013 -0.00033 -0.00020 1.89684 A91 1.89434 0.00000 -0.00005 -0.00012 -0.00018 1.89417 A92 1.94193 0.00037 0.00003 0.00077 0.00080 1.94273 A93 1.91096 0.00003 -0.00006 0.00021 0.00015 1.91111 A94 1.94543 -0.00030 0.00003 -0.00041 -0.00037 1.94506 A95 1.88211 -0.00019 -0.00005 -0.00039 -0.00043 1.88168 A96 1.88856 0.00000 0.00007 -0.00022 -0.00015 1.88841 A97 1.89309 0.00009 -0.00004 0.00002 -0.00002 1.89307 A98 1.88954 -0.00002 0.00009 0.00006 0.00016 1.88970 A99 1.99232 -0.00004 0.00027 -0.00065 -0.00038 1.99194 A100 1.91033 0.00002 -0.00022 0.00031 0.00009 1.91042 A101 1.85367 0.00003 0.00027 -0.00012 0.00016 1.85383 A102 1.87362 0.00000 -0.00059 0.00130 0.00071 1.87433 A103 1.93927 0.00000 0.00012 -0.00076 -0.00064 1.93863 A104 1.94232 0.00008 -0.00013 0.00069 0.00056 1.94287 A105 1.90561 0.00003 0.00022 -0.00031 -0.00009 1.90552 A106 1.95416 0.00020 0.00013 0.00017 0.00030 1.95446 A107 1.88856 -0.00005 -0.00006 -0.00004 -0.00010 1.88846 A108 1.89208 -0.00017 0.00000 -0.00058 -0.00059 1.89149 A109 1.87894 -0.00011 -0.00017 0.00005 -0.00011 1.87883 A110 1.92423 0.00008 0.00029 -0.00040 -0.00011 1.92412 A111 1.92602 0.00003 -0.00013 0.00042 0.00030 1.92632 A112 1.93166 -0.00003 -0.00043 0.00086 0.00043 1.93209 A113 1.89347 -0.00004 0.00010 -0.00034 -0.00024 1.89324 A114 1.89496 -0.00005 -0.00011 -0.00001 -0.00012 1.89484 A115 1.89257 0.00001 0.00028 -0.00056 -0.00028 1.89229 A116 2.12473 -0.00231 -0.00133 0.00132 -0.00002 2.12471 A117 2.06306 0.00167 0.00131 -0.00225 -0.00095 2.06212 A118 2.08850 0.00062 0.00011 0.00022 0.00033 2.08883 A119 2.07639 0.00007 0.00021 -0.00043 -0.00022 2.07617 A120 2.16533 -0.00190 -0.00024 -0.00087 -0.00112 2.16422 A121 2.04127 0.00183 0.00004 0.00129 0.00133 2.04260 A122 2.07828 0.00027 0.00009 0.00016 0.00025 2.07853 A123 2.11900 -0.00025 -0.00022 0.00025 0.00003 2.11903 A124 2.08591 -0.00003 0.00013 -0.00042 -0.00028 2.08562 A125 2.10045 -0.00009 -0.00004 -0.00007 -0.00011 2.10034 A126 2.08442 0.00011 0.00008 -0.00004 0.00004 2.08446 A127 2.09818 -0.00002 -0.00005 0.00012 0.00007 2.09825 A128 2.07976 -0.00022 -0.00034 0.00015 -0.00019 2.07957 A129 2.11735 0.00004 0.00013 -0.00014 0.00000 2.11735 A130 2.08607 0.00018 0.00021 -0.00001 0.00020 2.08627 A131 2.07772 -0.00059 -0.00036 0.00022 -0.00014 2.07757 A132 2.13005 -0.00022 -0.00026 -0.00029 -0.00056 2.12949 A133 2.07346 0.00080 0.00064 -0.00016 0.00048 2.07393 A134 1.89998 -0.00016 -0.00084 0.00113 0.00029 1.90027 A135 1.96733 0.00043 0.00013 0.00088 0.00100 1.96833 A136 1.93656 -0.00010 0.00059 -0.00094 -0.00035 1.93621 A137 1.84940 -0.00020 -0.00005 -0.00099 -0.00105 1.84835 A138 1.88437 0.00007 0.00036 -0.00073 -0.00037 1.88400 A139 1.92224 -0.00005 -0.00021 0.00060 0.00039 1.92263 A140 1.93714 -0.00010 -0.00019 0.00018 0.00000 1.93713 A141 1.90726 0.00000 -0.00006 0.00004 -0.00002 1.90724 A142 1.94548 0.00033 0.00000 0.00092 0.00092 1.94640 A143 1.89490 0.00000 -0.00005 -0.00010 -0.00015 1.89476 A144 1.88928 -0.00006 0.00023 -0.00047 -0.00024 1.88904 A145 1.88847 -0.00018 0.00007 -0.00062 -0.00055 1.88792 A146 1.92133 0.00002 -0.00020 0.00055 0.00035 1.92169 A147 1.92516 0.00004 -0.00007 0.00018 0.00011 1.92527 A148 1.94507 0.00007 0.00017 0.00011 0.00029 1.94536 A149 1.89524 -0.00003 -0.00001 -0.00019 -0.00019 1.89505 A150 1.88304 -0.00001 -0.00031 0.00050 0.00018 1.88322 A151 1.89271 -0.00009 0.00041 -0.00118 -0.00077 1.89194 A152 1.89186 -0.00008 -0.00020 -0.00023 -0.00043 1.89143 A153 2.00930 0.00057 0.00043 0.00103 0.00145 2.01076 A154 1.90365 -0.00039 0.00073 -0.00164 -0.00092 1.90273 A155 1.86126 -0.00027 -0.00038 -0.00019 -0.00056 1.86070 A156 1.88694 0.00012 0.00034 -0.00128 -0.00094 1.88600 A157 1.90704 0.00003 -0.00094 0.00219 0.00124 1.90828 A158 1.95685 -0.00008 -0.00049 0.00101 0.00052 1.95737 A159 1.90300 0.00010 0.00041 -0.00068 -0.00027 1.90273 A160 1.94604 0.00020 -0.00019 0.00103 0.00084 1.94688 A161 1.89100 -0.00005 0.00020 -0.00066 -0.00046 1.89054 A162 1.88868 -0.00001 0.00010 -0.00021 -0.00011 1.88857 A163 1.87578 -0.00017 0.00000 -0.00060 -0.00060 1.87518 A164 1.91420 0.00004 -0.00023 0.00058 0.00035 1.91455 A165 1.92751 0.00017 -0.00033 0.00118 0.00085 1.92836 A166 1.94023 -0.00018 0.00058 -0.00152 -0.00094 1.93929 A167 1.89301 -0.00006 -0.00010 0.00013 0.00002 1.89303 A168 1.89344 0.00002 -0.00004 -0.00007 -0.00011 1.89333 A169 1.89446 0.00001 0.00012 -0.00030 -0.00018 1.89428 A170 2.19687 -0.00106 0.00047 -0.00189 -0.00142 2.19545 A171 2.01026 0.00083 -0.00056 0.00196 0.00140 2.01166 A172 2.07409 0.00023 0.00025 0.00006 0.00031 2.07440 A173 2.07887 -0.00005 -0.00013 0.00007 -0.00006 2.07881 A174 2.17054 -0.00050 -0.00015 -0.00029 -0.00044 2.17009 A175 2.03364 0.00054 0.00024 0.00030 0.00054 2.03419 A176 2.07146 0.00006 0.00009 -0.00012 -0.00003 2.07142 A177 2.12288 -0.00004 0.00003 -0.00013 -0.00009 2.12279 A178 2.08882 -0.00002 -0.00012 0.00025 0.00013 2.08895 A179 2.10077 -0.00005 -0.00003 -0.00003 -0.00006 2.10071 A180 2.08423 0.00012 0.00006 0.00010 0.00017 2.08440 A181 2.09809 -0.00007 -0.00001 -0.00010 -0.00011 2.09798 A182 2.08113 -0.00025 0.00006 -0.00066 -0.00061 2.08053 A183 2.12039 0.00006 -0.00002 0.00009 0.00008 2.12047 A184 2.08165 0.00019 -0.00005 0.00058 0.00053 2.08219 A185 2.08450 -0.00033 0.00000 -0.00054 -0.00053 2.08397 A186 2.13407 -0.00029 0.00013 -0.00124 -0.00111 2.13296 A187 2.06268 0.00063 -0.00031 0.00194 0.00163 2.06431 A188 1.89411 -0.00008 -0.00017 -0.00005 -0.00022 1.89389 A189 1.93132 0.00015 -0.00101 0.00278 0.00177 1.93309 A190 1.96879 0.00006 0.00203 -0.00388 -0.00186 1.96693 A191 1.87666 -0.00014 -0.00070 0.00063 -0.00006 1.87660 A192 1.87733 0.00007 -0.00005 -0.00002 -0.00008 1.87725 A193 1.91249 -0.00007 -0.00021 0.00066 0.00045 1.91294 A194 1.93776 0.00000 -0.00031 0.00070 0.00039 1.93814 A195 1.92120 0.00007 0.00022 -0.00029 -0.00006 1.92113 A196 1.92362 0.00000 -0.00032 0.00081 0.00049 1.92411 A197 1.88913 -0.00007 0.00038 -0.00111 -0.00073 1.88840 A198 1.89593 0.00003 -0.00015 0.00035 0.00020 1.89613 A199 1.89525 -0.00003 0.00020 -0.00052 -0.00033 1.89492 A200 1.94509 0.00005 -0.00007 0.00039 0.00031 1.94541 A201 1.90968 0.00012 -0.00010 0.00057 0.00046 1.91014 A202 1.94344 0.00004 0.00048 -0.00093 -0.00045 1.94299 A203 1.88175 -0.00010 -0.00022 0.00016 -0.00007 1.88168 A204 1.88909 -0.00006 0.00014 -0.00056 -0.00042 1.88867 A205 1.89303 -0.00006 -0.00025 0.00041 0.00016 1.89319 A206 1.89023 -0.00021 -0.00037 -0.00019 -0.00056 1.88967 A207 1.99505 0.00012 0.00059 0.00075 0.00134 1.99639 A208 1.90685 0.00030 0.00041 -0.00025 0.00017 1.90701 A209 1.85269 -0.00008 -0.00028 -0.00040 -0.00069 1.85200 A210 1.87346 0.00012 -0.00055 0.00097 0.00042 1.87389 A211 1.94042 -0.00026 0.00007 -0.00083 -0.00075 1.93967 A212 1.94117 0.00000 -0.00003 0.00048 0.00045 1.94162 A213 1.90512 0.00000 -0.00010 0.00011 0.00001 1.90513 A214 1.95559 0.00014 -0.00008 0.00057 0.00050 1.95609 A215 1.88856 -0.00002 -0.00005 -0.00014 -0.00019 1.88837 A216 1.89255 -0.00004 0.00019 -0.00049 -0.00030 1.89226 A217 1.87867 -0.00009 0.00007 -0.00059 -0.00052 1.87815 A218 1.92449 -0.00005 0.00030 -0.00064 -0.00034 1.92415 A219 1.92591 0.00007 -0.00023 0.00072 0.00049 1.92640 A220 1.93011 0.00019 -0.00045 0.00121 0.00076 1.93087 A221 1.89374 -0.00003 0.00006 -0.00032 -0.00025 1.89349 A222 1.89582 -0.00006 0.00013 -0.00037 -0.00025 1.89557 A223 1.89291 -0.00012 0.00020 -0.00065 -0.00045 1.89246 D1 -2.76265 0.00148 -0.00151 -0.00181 -0.00332 -2.76597 D2 1.78742 0.00000 -0.00175 -0.00144 -0.00320 1.78422 D3 -2.74772 0.00026 -0.00533 -0.00100 -0.00633 -2.75405 D4 1.79878 0.00049 -0.00725 0.00238 -0.00487 1.79390 D5 0.83174 0.00161 0.00338 0.00850 0.01188 0.84362 D6 -2.43851 0.00098 0.00136 0.00090 0.00226 -2.43624 D7 2.16268 0.00093 0.00416 0.00652 0.01068 2.17336 D8 -1.10757 0.00030 0.00214 -0.00108 0.00106 -1.10651 D9 1.29959 0.00062 0.00090 0.00240 0.00330 1.30289 D10 -1.79741 0.00098 0.00293 0.00330 0.00623 -1.79117 D11 -0.58255 -0.00023 -0.00059 0.00375 0.00316 -0.57939 D12 2.60364 0.00013 0.00145 0.00464 0.00609 2.60973 D13 0.84487 -0.00008 -0.00083 0.00250 0.00168 0.84654 D14 -2.42315 -0.00011 -0.00003 -0.00393 -0.00396 -2.42711 D15 2.15641 0.00002 0.00010 0.00264 0.00274 2.15914 D16 -1.11161 -0.00001 0.00089 -0.00379 -0.00290 -1.11451 D17 1.29113 0.00099 -0.00091 0.00504 0.00413 1.29526 D18 -1.78183 0.00094 -0.00404 0.00282 -0.00122 -1.78305 D19 -0.57932 0.00127 0.00077 0.00255 0.00333 -0.57599 D20 2.63090 0.00122 -0.00236 0.00034 -0.00202 2.62888 D21 3.09038 -0.00072 -0.00132 -0.00670 -0.00803 3.08235 D22 -0.06944 -0.00055 -0.00351 -0.00299 -0.00651 -0.07595 D23 0.07912 0.00002 0.00075 0.00107 0.00182 0.08094 D24 -3.08069 0.00019 -0.00144 0.00478 0.00334 -3.07735 D25 -3.08526 0.00047 0.00130 0.00661 0.00790 -3.07736 D26 -0.01392 0.00059 0.00099 0.00380 0.00479 -0.00913 D27 -0.06973 -0.00006 -0.00065 -0.00078 -0.00143 -0.07115 D28 3.00161 0.00006 -0.00095 -0.00359 -0.00454 2.99707 D29 3.11239 -0.00003 -0.00138 0.00112 -0.00027 3.11212 D30 -0.03318 0.00003 -0.00027 -0.00059 -0.00086 -0.03404 D31 -0.01221 -0.00019 0.00065 -0.00235 -0.00169 -0.01391 D32 3.12541 -0.00013 0.00177 -0.00405 -0.00228 3.12312 D33 0.25826 -0.00050 -0.00929 -0.00948 -0.01877 0.23949 D34 2.30494 -0.00067 -0.00965 -0.00948 -0.01913 2.28581 D35 -1.81283 -0.00097 -0.00960 -0.01021 -0.01981 -1.83264 D36 -2.90123 -0.00034 -0.01144 -0.00584 -0.01728 -2.91851 D37 -0.85455 -0.00051 -0.01180 -0.00584 -0.01764 -0.87219 D38 1.31087 -0.00081 -0.01175 -0.00657 -0.01832 1.29255 D39 3.13681 -0.00002 -0.00015 0.00081 0.00066 3.13747 D40 -0.02263 -0.00006 -0.00033 -0.00023 -0.00055 -0.02318 D41 -0.00877 0.00005 0.00097 -0.00091 0.00007 -0.00870 D42 3.11498 0.00001 0.00079 -0.00194 -0.00115 3.11383 D43 -3.11004 0.00003 0.00086 0.00025 0.00111 -3.10892 D44 0.03245 0.00004 0.00043 0.00056 0.00099 0.03344 D45 0.01373 0.00000 0.00068 -0.00078 -0.00010 0.01363 D46 -3.12697 0.00000 0.00025 -0.00047 -0.00022 -3.12719 D47 0.01382 0.00002 0.00006 -0.00005 0.00000 0.01382 D48 -3.05992 -0.00004 0.00037 0.00266 0.00303 -3.05689 D49 -3.12688 0.00003 -0.00037 0.00026 -0.00011 -3.12700 D50 0.08257 -0.00004 -0.00006 0.00297 0.00291 0.08547 D51 0.60237 -0.00010 0.00350 -0.00170 0.00181 0.60418 D52 2.68233 -0.00023 0.00277 -0.00020 0.00257 2.68490 D53 -1.44758 -0.00003 0.00382 -0.00129 0.00253 -1.44506 D54 -2.60926 0.00000 0.00319 -0.00448 -0.00129 -2.61055 D55 -0.52931 -0.00014 0.00246 -0.00299 -0.00053 -0.52983 D56 1.62397 0.00007 0.00350 -0.00407 -0.00057 1.62340 D57 -0.95149 -0.00003 0.00757 -0.01003 -0.00246 -0.95395 D58 -3.04209 0.00009 0.00779 -0.01007 -0.00228 -3.04437 D59 1.15586 0.00010 0.00772 -0.00969 -0.00197 1.15389 D60 1.12374 -0.00014 0.00691 -0.00902 -0.00211 1.12163 D61 -0.96686 -0.00001 0.00713 -0.00906 -0.00192 -0.96879 D62 -3.05210 -0.00001 0.00706 -0.00867 -0.00162 -3.05372 D63 -3.12514 0.00000 0.00713 -0.00925 -0.00212 -3.12726 D64 1.06744 0.00013 0.00735 -0.00929 -0.00193 1.06551 D65 -1.01780 0.00013 0.00727 -0.00890 -0.00163 -1.01942 D66 -1.13497 -0.00022 -0.00477 0.00716 0.00239 -1.13258 D67 3.05726 -0.00018 -0.00488 0.00741 0.00253 3.05978 D68 0.95367 -0.00028 -0.00513 0.00750 0.00237 0.95604 D69 3.06880 -0.00018 -0.00452 0.00630 0.00178 3.07058 D70 0.97784 -0.00014 -0.00463 0.00655 0.00192 0.97976 D71 -1.12575 -0.00024 -0.00488 0.00664 0.00176 -1.12399 D72 1.05637 0.00033 -0.00447 0.00755 0.00308 1.05946 D73 -1.03459 0.00037 -0.00458 0.00780 0.00322 -1.03137 D74 -3.13818 0.00027 -0.00483 0.00789 0.00306 -3.13512 D75 -0.91995 0.00008 0.00329 -0.00551 -0.00222 -0.92217 D76 -3.01211 0.00011 0.00366 -0.00614 -0.00248 -3.01458 D77 1.20145 0.00014 0.00385 -0.00617 -0.00233 1.19912 D78 1.17851 0.00000 0.00280 -0.00417 -0.00137 1.17714 D79 -0.91365 0.00003 0.00317 -0.00480 -0.00162 -0.91527 D80 -2.98327 0.00005 0.00336 -0.00483 -0.00147 -2.98475 D81 -3.06875 -0.00011 0.00219 -0.00416 -0.00197 -3.07071 D82 1.12228 -0.00007 0.00256 -0.00479 -0.00223 1.12006 D83 -0.94734 -0.00005 0.00275 -0.00482 -0.00207 -0.94942 D84 -1.09919 -0.00014 0.00110 -0.00316 -0.00206 -1.10125 D85 3.09761 -0.00016 0.00110 -0.00342 -0.00232 3.09529 D86 0.99368 -0.00013 0.00112 -0.00334 -0.00222 0.99146 D87 3.13005 -0.00003 0.00150 -0.00336 -0.00186 3.12819 D88 1.04366 -0.00005 0.00150 -0.00362 -0.00212 1.04154 D89 -1.06026 -0.00003 0.00152 -0.00354 -0.00202 -1.06228 D90 1.11137 0.00016 0.00249 -0.00414 -0.00165 1.10972 D91 -0.97502 0.00015 0.00250 -0.00440 -0.00190 -0.97693 D92 -3.07895 0.00017 0.00252 -0.00432 -0.00181 -3.08075 D93 3.12795 0.00028 0.00147 0.00072 0.00219 3.13014 D94 -0.00491 0.00030 0.00213 -0.00223 -0.00010 -0.00501 D95 -0.05971 -0.00007 -0.00062 -0.00018 -0.00080 -0.06051 D96 3.09061 -0.00005 0.00004 -0.00313 -0.00308 3.08753 D97 -3.13501 -0.00014 -0.00065 0.00001 -0.00064 -3.13564 D98 -0.06230 -0.00001 -0.00073 0.00075 0.00003 -0.06227 D99 0.04796 0.00021 0.00126 0.00086 0.00212 0.05007 D100 3.12066 0.00035 0.00118 0.00160 0.00278 3.12344 D101 -3.11799 0.00006 0.00046 -0.00060 -0.00014 -3.11813 D102 0.03175 -0.00009 -0.00013 -0.00091 -0.00104 0.03071 D103 0.01557 0.00002 -0.00016 0.00211 0.00195 0.01752 D104 -3.11787 -0.00012 -0.00074 0.00179 0.00105 -3.11682 D105 -0.14879 0.00035 0.00791 0.00841 0.01632 -0.13247 D106 1.90939 0.00037 0.00755 0.00919 0.01673 1.92612 D107 -2.22758 0.00063 0.00843 0.00914 0.01757 -2.21001 D108 3.00132 0.00037 0.00856 0.00554 0.01410 3.01542 D109 -1.22368 0.00040 0.00820 0.00631 0.01451 -1.20917 D110 0.92254 0.00065 0.00908 0.00626 0.01534 0.93788 D111 3.13816 0.00009 -0.00029 0.00166 0.00137 3.13953 D112 0.00921 0.00012 0.00023 0.00133 0.00156 0.01077 D113 0.00480 -0.00006 -0.00088 0.00134 0.00046 0.00526 D114 -3.12415 -0.00003 -0.00037 0.00101 0.00065 -3.12351 D115 3.12654 -0.00011 0.00034 -0.00211 -0.00177 3.12477 D116 -0.02174 0.00003 0.00045 -0.00063 -0.00018 -0.02192 D117 -0.00243 -0.00008 0.00086 -0.00245 -0.00158 -0.00401 D118 3.13248 0.00006 0.00097 -0.00096 0.00001 3.13248 D119 -0.00731 -0.00019 -0.00119 -0.00047 -0.00166 -0.00897 D120 -3.08289 -0.00036 -0.00118 -0.00117 -0.00235 -3.08524 D121 3.12760 -0.00005 -0.00109 0.00102 -0.00007 3.12753 D122 0.05201 -0.00022 -0.00108 0.00032 -0.00075 0.05126 D123 0.43844 0.00004 0.00640 -0.00187 0.00454 0.44298 D124 2.49863 0.00005 0.00698 -0.00236 0.00461 2.50324 D125 -1.59868 0.00004 0.00717 -0.00362 0.00355 -1.59513 D126 -2.77117 0.00019 0.00635 -0.00113 0.00521 -2.76596 D127 -0.71099 0.00020 0.00692 -0.00163 0.00529 -0.70570 D128 1.47489 0.00019 0.00711 -0.00288 0.00423 1.47912 D129 -0.99843 0.00022 0.00247 -0.00336 -0.00089 -0.99932 D130 -3.08931 0.00015 0.00236 -0.00325 -0.00089 -3.09020 D131 1.10522 0.00022 0.00258 -0.00337 -0.00079 1.10443 D132 1.07142 0.00005 0.00147 -0.00206 -0.00060 1.07083 D133 -1.01946 -0.00002 0.00135 -0.00195 -0.00060 -1.02006 D134 -3.10812 0.00005 0.00157 -0.00207 -0.00050 -3.10862 D135 3.10760 -0.00012 0.00113 -0.00242 -0.00129 3.10631 D136 1.01671 -0.00018 0.00102 -0.00231 -0.00129 1.01542 D137 -1.07194 -0.00012 0.00123 -0.00243 -0.00120 -1.07314 D138 -1.15962 -0.00014 -0.00394 0.00539 0.00144 -1.15817 D139 3.04481 -0.00016 -0.00387 0.00525 0.00138 3.04619 D140 0.95018 -0.00010 -0.00380 0.00535 0.00155 0.95173 D141 3.03565 0.00008 -0.00312 0.00545 0.00233 3.03798 D142 0.95688 0.00007 -0.00304 0.00532 0.00227 0.95916 D143 -1.13774 0.00013 -0.00298 0.00542 0.00244 -1.13530 D144 1.00173 -0.00001 -0.00312 0.00566 0.00254 1.00427 D145 -1.07703 -0.00003 -0.00305 0.00553 0.00248 -1.07455 D146 3.11153 0.00003 -0.00298 0.00563 0.00265 3.11417 D147 -0.91512 0.00002 0.00393 -0.00799 -0.00406 -0.91918 D148 -2.99868 0.00001 0.00394 -0.00816 -0.00422 -3.00290 D149 1.20554 -0.00001 0.00392 -0.00813 -0.00421 1.20133 D150 1.16546 -0.00001 0.00439 -0.00836 -0.00398 1.16148 D151 -0.91811 -0.00001 0.00440 -0.00854 -0.00414 -0.92224 D152 -2.99707 -0.00003 0.00438 -0.00851 -0.00412 -3.00119 D153 -3.08561 0.00001 0.00391 -0.00728 -0.00337 -3.08898 D154 1.11401 0.00001 0.00392 -0.00746 -0.00353 1.11048 D155 -0.96495 -0.00001 0.00390 -0.00742 -0.00352 -0.96847 D156 -1.09326 0.00004 -0.00508 0.01168 0.00660 -1.08665 D157 3.09857 0.00002 -0.00531 0.01209 0.00678 3.10536 D158 1.00357 0.00001 -0.00530 0.01196 0.00666 1.01023 D159 -3.14041 0.00005 -0.00475 0.01072 0.00597 -3.13444 D160 1.05142 0.00003 -0.00498 0.01113 0.00615 1.05757 D161 -1.04359 0.00002 -0.00497 0.01100 0.00603 -1.03756 D162 1.12294 0.00001 -0.00480 0.01051 0.00572 1.12866 D163 -0.96841 -0.00001 -0.00503 0.01092 0.00589 -0.96252 D164 -3.06342 -0.00002 -0.00502 0.01079 0.00577 -3.05764 D165 3.09434 0.00000 0.00102 -0.00658 -0.00557 3.08877 D166 -0.06870 -0.00005 0.00090 -0.00682 -0.00593 -0.07463 D167 0.08097 -0.00004 0.00013 0.00011 0.00024 0.08121 D168 -3.08207 -0.00009 0.00001 -0.00013 -0.00012 -3.08219 D169 -3.09105 0.00029 -0.00203 0.00960 0.00757 -3.08348 D170 -0.01757 0.00019 -0.00161 0.00541 0.00380 -0.01378 D171 -0.07318 0.00004 -0.00136 0.00339 0.00203 -0.07115 D172 3.00030 -0.00006 -0.00094 -0.00080 -0.00174 2.99856 D173 3.11128 -0.00004 -0.00050 0.00024 -0.00026 3.11102 D174 -0.03251 0.00005 0.00109 -0.00300 -0.00191 -0.03442 D175 -0.01038 0.00005 -0.00039 0.00049 0.00010 -0.01028 D176 3.12902 0.00014 0.00120 -0.00275 -0.00155 3.12746 D177 0.23600 -0.00008 -0.00425 0.00312 -0.00113 0.23487 D178 2.28266 -0.00018 -0.00478 0.00314 -0.00164 2.28102 D179 -1.83532 0.00000 -0.00452 0.00387 -0.00065 -1.83597 D180 -2.92664 -0.00015 -0.00436 0.00287 -0.00150 -2.92814 D181 -0.87998 -0.00024 -0.00490 0.00289 -0.00201 -0.88199 D182 1.28522 -0.00007 -0.00463 0.00362 -0.00102 1.28420 D183 3.13566 -0.00002 -0.00030 0.00138 0.00108 3.13674 D184 -0.02423 0.00000 -0.00101 0.00229 0.00128 -0.02295 D185 -0.00814 0.00007 0.00130 -0.00188 -0.00058 -0.00872 D186 3.11516 0.00008 0.00059 -0.00097 -0.00038 3.11478 D187 -3.11030 0.00004 0.00074 -0.00037 0.00037 -3.10993 D188 0.03242 -0.00002 -0.00030 0.00140 0.00110 0.03352 D189 0.01302 0.00005 0.00003 0.00054 0.00057 0.01359 D190 -3.12745 0.00000 -0.00101 0.00231 0.00130 -3.12615 D191 0.01635 -0.00002 0.00147 -0.00421 -0.00275 0.01360 D192 -3.05936 0.00011 0.00110 -0.00016 0.00095 -3.05842 D193 -3.12412 -0.00008 0.00043 -0.00243 -0.00201 -3.12613 D194 0.08335 0.00006 0.00006 0.00162 0.00168 0.08504 D195 0.62015 0.00004 -0.00062 0.00844 0.00782 0.62798 D196 2.70226 0.00001 -0.00097 0.00869 0.00773 2.70999 D197 -1.43050 0.00016 -0.00132 0.01102 0.00969 -1.42080 D198 -2.58939 -0.00011 -0.00024 0.00428 0.00404 -2.58536 D199 -0.50728 -0.00014 -0.00059 0.00453 0.00394 -0.50334 D200 1.64314 0.00001 -0.00095 0.00686 0.00591 1.64905 D201 -0.95150 0.00004 0.00251 -0.00413 -0.00162 -0.95311 D202 -3.04076 0.00010 0.00272 -0.00414 -0.00142 -3.04218 D203 1.15595 0.00012 0.00268 -0.00397 -0.00130 1.15465 D204 1.12485 -0.00005 0.00152 -0.00289 -0.00137 1.12348 D205 -0.96441 0.00002 0.00173 -0.00291 -0.00117 -0.96558 D206 -3.05088 0.00004 0.00169 -0.00274 -0.00105 -3.05194 D207 -3.12457 -0.00011 0.00181 -0.00400 -0.00219 -3.12676 D208 1.06935 -0.00004 0.00202 -0.00401 -0.00199 1.06736 D209 -1.01712 -0.00002 0.00198 -0.00385 -0.00187 -1.01900 D210 -1.13773 -0.00021 -0.00041 0.00301 0.00260 -1.13513 D211 3.05431 -0.00021 -0.00024 0.00278 0.00254 3.05685 D212 0.95093 -0.00017 -0.00083 0.00407 0.00325 0.95418 D213 3.06474 0.00000 0.00004 0.00264 0.00268 3.06741 D214 0.97359 0.00001 0.00022 0.00240 0.00262 0.97621 D215 -1.12979 0.00004 -0.00037 0.00370 0.00333 -1.12646 D216 1.05295 0.00023 0.00002 0.00391 0.00393 1.05688 D217 -1.03820 0.00024 0.00020 0.00367 0.00387 -1.03433 D218 -3.14157 0.00027 -0.00039 0.00497 0.00457 -3.13700 D219 -0.91807 -0.00006 0.00056 0.00230 0.00286 -0.91521 D220 -3.01205 -0.00002 0.00035 0.00295 0.00329 -3.00876 D221 1.20276 0.00000 0.00020 0.00349 0.00370 1.20646 D222 1.18092 0.00000 0.00030 0.00251 0.00281 1.18373 D223 -0.91306 0.00004 0.00009 0.00315 0.00324 -0.90981 D224 -2.98143 0.00007 -0.00005 0.00370 0.00365 -2.97778 D225 -3.06669 0.00002 0.00003 0.00201 0.00204 -3.06465 D226 1.12252 0.00006 -0.00018 0.00266 0.00247 1.12499 D227 -0.94585 0.00008 -0.00032 0.00320 0.00287 -0.94298 D228 -1.10175 -0.00021 0.00479 -0.01080 -0.00601 -1.10775 D229 3.09609 -0.00026 0.00527 -0.01205 -0.00679 3.08930 D230 0.99213 -0.00027 0.00496 -0.01146 -0.00651 0.98562 D231 3.12768 0.00003 0.00443 -0.00889 -0.00446 3.12322 D232 1.04233 -0.00002 0.00490 -0.01015 -0.00524 1.03709 D233 -1.06163 -0.00003 0.00459 -0.00956 -0.00496 -1.06659 D234 1.10846 0.00027 0.00519 -0.00913 -0.00394 1.10452 D235 -0.97688 0.00022 0.00566 -0.01038 -0.00472 -0.98161 D236 -3.08084 0.00020 0.00535 -0.00980 -0.00444 -3.08529 D237 -3.12947 -0.00011 0.00149 -0.00944 -0.00794 -3.13741 D238 0.03061 0.00003 0.00368 -0.01477 -0.01108 0.01952 D239 -0.05878 -0.00004 0.00470 -0.00709 -0.00239 -0.06117 D240 3.10130 0.00010 0.00689 -0.01242 -0.00553 3.09577 D241 3.12392 -0.00005 -0.00091 0.00761 0.00671 3.13063 D242 -0.08561 0.00020 -0.00385 0.01042 0.00658 -0.07903 D243 0.04580 -0.00003 -0.00381 0.00565 0.00184 0.04764 D244 3.11946 0.00021 -0.00675 0.00846 0.00171 3.12116 D245 -3.11704 0.00009 -0.00172 0.00321 0.00149 -3.11555 D246 0.03323 0.00006 -0.00226 0.00341 0.00115 0.03438 D247 0.00750 -0.00005 -0.00374 0.00812 0.00438 0.01188 D248 -3.12542 -0.00008 -0.00429 0.00832 0.00404 -3.12138 D249 -0.15446 -0.00014 -0.00394 0.00309 -0.00084 -0.15531 D250 1.90078 -0.00027 -0.00546 0.00543 -0.00003 1.90075 D251 -2.23287 -0.00021 -0.00502 0.00556 0.00054 -2.23234 D252 3.00518 0.00000 -0.00180 -0.00211 -0.00390 3.00128 D253 -1.22277 -0.00012 -0.00332 0.00023 -0.00309 -1.22586 D254 0.92677 -0.00007 -0.00288 0.00035 -0.00252 0.92425 D255 3.13382 0.00002 0.00109 -0.00086 0.00023 3.13405 D256 0.00663 -0.00003 -0.00118 0.00185 0.00067 0.00730 D257 0.00099 0.00000 0.00054 -0.00066 -0.00012 0.00087 D258 -3.12620 -0.00005 -0.00173 0.00205 0.00032 -3.12588 D259 3.12476 0.00000 0.00468 -0.00723 -0.00254 3.12222 D260 -0.02041 -0.00004 0.00212 -0.00337 -0.00124 -0.02166 D261 -0.00246 -0.00005 0.00242 -0.00452 -0.00210 -0.00456 D262 3.13555 -0.00009 -0.00014 -0.00066 -0.00080 3.13475 D263 -0.00631 0.00007 0.00041 -0.00044 -0.00002 -0.00634 D264 -3.08274 -0.00013 0.00321 -0.00301 0.00020 -3.08254 D265 3.13170 0.00003 -0.00215 0.00342 0.00127 3.13297 D266 0.05527 -0.00017 0.00065 0.00085 0.00150 0.05677 D267 0.49911 -0.00028 0.00384 -0.00980 -0.00597 0.49315 D268 2.56022 -0.00046 0.00359 -0.00998 -0.00639 2.55383 D269 -1.53630 -0.00047 0.00447 -0.01072 -0.00625 -1.54255 D270 -2.70961 -0.00008 0.00095 -0.00712 -0.00617 -2.71578 D271 -0.64850 -0.00025 0.00069 -0.00729 -0.00659 -0.65510 D272 1.53816 -0.00027 0.00158 -0.00803 -0.00645 1.53171 D273 -0.98908 0.00003 0.00221 -0.00538 -0.00317 -0.99225 D274 -3.08057 0.00007 0.00179 -0.00426 -0.00247 -3.08305 D275 1.11251 0.00007 0.00161 -0.00394 -0.00233 1.11017 D276 1.07680 -0.00006 0.00103 -0.00350 -0.00247 1.07433 D277 -1.01469 -0.00002 0.00061 -0.00238 -0.00178 -1.01646 D278 -3.10479 -0.00002 0.00043 -0.00207 -0.00164 -3.10643 D279 3.11230 -0.00010 0.00047 -0.00283 -0.00236 3.10995 D280 1.02081 -0.00005 0.00005 -0.00171 -0.00166 1.01915 D281 -1.06929 -0.00005 -0.00013 -0.00139 -0.00152 -1.07081 D282 -1.14554 -0.00008 0.00028 -0.00194 -0.00166 -1.14720 D283 3.05819 -0.00007 0.00067 -0.00273 -0.00207 3.05612 D284 0.96574 -0.00009 0.00074 -0.00303 -0.00229 0.96346 D285 3.04952 -0.00007 -0.00071 0.00049 -0.00022 3.04930 D286 0.97006 -0.00005 -0.00032 -0.00031 -0.00063 0.96943 D287 -1.12238 -0.00008 -0.00024 -0.00061 -0.00085 -1.12323 D288 1.01443 0.00009 0.00026 -0.00060 -0.00034 1.01409 D289 -1.06502 0.00011 0.00065 -0.00140 -0.00075 -1.06577 D290 3.12572 0.00008 0.00072 -0.00169 -0.00097 3.12474 D291 -0.90924 0.00017 0.00226 -0.00295 -0.00069 -0.90993 D292 -2.99177 0.00019 0.00240 -0.00314 -0.00074 -2.99251 D293 1.21222 0.00022 0.00243 -0.00284 -0.00040 1.21182 D294 1.17312 -0.00008 0.00195 -0.00301 -0.00106 1.17206 D295 -0.90941 -0.00005 0.00209 -0.00321 -0.00111 -0.91052 D296 -2.98860 -0.00003 0.00213 -0.00290 -0.00078 -2.98938 D297 -3.07810 -0.00012 0.00118 -0.00252 -0.00135 -3.07944 D298 1.12256 -0.00009 0.00132 -0.00272 -0.00140 1.12116 D299 -0.95664 -0.00007 0.00135 -0.00241 -0.00106 -0.95770 D300 -1.09378 -0.00008 -0.00032 -0.00016 -0.00048 -1.09426 D301 3.09763 -0.00005 -0.00045 0.00018 -0.00026 3.09737 D302 1.00328 -0.00006 -0.00025 -0.00026 -0.00052 1.00277 D303 -3.13980 -0.00005 0.00020 -0.00034 -0.00014 -3.13995 D304 1.05161 -0.00003 0.00007 0.00000 0.00007 1.05168 D305 -1.04275 -0.00004 0.00026 -0.00044 -0.00018 -1.04292 D306 1.12420 0.00012 0.00082 0.00002 0.00083 1.12504 D307 -0.96757 0.00015 0.00069 0.00036 0.00105 -0.96652 D308 -3.06192 0.00013 0.00088 -0.00008 0.00080 -3.06112 Item Value Threshold Converged? Maximum Force 0.003100 0.000450 NO RMS Force 0.000359 0.000300 NO Maximum Displacement 0.114944 0.001800 NO RMS Displacement 0.016543 0.001200 NO Predicted change in Energy=-1.168417D-04 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 21:55:54 2017, MaxMem= 2147483648 cpu: 117.3 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 3.29D-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 0.009214 -0.018942 -1.099775 2 33 0 -1.863405 -0.123641 0.868951 3 33 0 1.870374 0.123181 0.876460 4 6 0 -3.574938 -0.932281 0.196807 5 6 0 -3.586591 -2.142830 -0.542567 6 6 0 -4.819856 -2.696163 -0.923474 7 1 0 -4.830232 -3.610005 -1.514528 8 6 0 -6.023561 -2.104278 -0.556919 9 1 0 -6.970229 -2.546038 -0.865033 10 6 0 -6.008890 -0.952719 0.228040 11 1 0 -6.952694 -0.510581 0.538035 12 6 0 -4.804800 -0.355745 0.622996 13 6 0 -2.325457 -2.887811 -0.978052 14 1 0 -1.469402 -2.482600 -0.429416 15 6 0 -2.371912 -4.391207 -0.639467 16 1 0 -2.572802 -4.548667 0.427497 17 1 0 -1.404982 -4.847819 -0.884444 18 1 0 -3.149666 -4.909990 -1.215160 19 6 0 -2.062427 -2.692874 -2.485575 20 1 0 -2.869922 -3.154211 -3.071370 21 1 0 -1.110666 -3.161902 -2.771642 22 1 0 -2.018148 -1.629647 -2.751871 23 6 0 -4.854724 0.840306 1.576339 24 1 0 -3.998660 1.490156 1.363156 25 6 0 -6.113319 1.719647 1.456454 26 1 0 -6.290031 2.046741 0.424330 27 1 0 -5.988844 2.611586 2.084135 28 1 0 -7.010097 1.191543 1.808057 29 6 0 -4.719270 0.330403 3.029080 30 1 0 -5.573554 -0.314914 3.276663 31 1 0 -4.704541 1.173719 3.733864 32 1 0 -3.797363 -0.248737 3.158792 33 6 0 -1.854388 1.776296 0.111859 34 6 0 -2.403971 2.174429 -1.147546 35 6 0 -2.333429 3.526347 -1.526318 36 1 0 -2.773121 3.826339 -2.475681 37 6 0 -1.712808 4.475655 -0.725711 38 1 0 -1.668504 5.517330 -1.040501 39 6 0 -1.132049 4.081190 0.479742 40 1 0 -0.632819 4.823261 1.097635 41 6 0 -1.183146 2.752964 0.913853 42 6 0 -3.083961 1.226241 -2.132307 43 1 0 -2.954119 0.202475 -1.775585 44 6 0 -4.598487 1.501489 -2.208474 45 1 0 -5.064509 1.414625 -1.224530 46 1 0 -5.079791 0.778235 -2.880033 47 1 0 -4.781131 2.513412 -2.596379 48 6 0 -2.475105 1.309090 -3.548219 49 1 0 -2.665877 2.287817 -4.007984 50 1 0 -2.931209 0.542265 -4.188883 51 1 0 -1.390063 1.145254 -3.528620 52 6 0 -0.588206 2.419576 2.280250 53 1 0 -0.357647 1.350128 2.302358 54 6 0 0.730415 3.149715 2.587039 55 1 0 1.462044 3.005443 1.783702 56 1 0 1.157073 2.748702 3.515409 57 1 0 0.579759 4.228585 2.728548 58 6 0 -1.638777 2.687468 3.377316 59 1 0 -1.910930 3.752338 3.391404 60 1 0 -1.238444 2.417243 4.364501 61 1 0 -2.545140 2.097993 3.197981 62 6 0 3.573095 0.940621 0.192572 63 6 0 3.573906 2.143219 -0.559418 64 6 0 4.802652 2.697698 -0.953979 65 1 0 4.805092 3.604729 -1.555530 66 6 0 6.011095 2.115270 -0.588678 67 1 0 6.953777 2.557499 -0.908120 68 6 0 6.007032 0.971888 0.208704 69 1 0 6.955083 0.537347 0.516347 70 6 0 4.808489 0.373729 0.617355 71 6 0 2.307458 2.875983 -1.000871 72 1 0 1.453080 2.469199 -0.450961 73 6 0 2.343614 4.381703 -0.671626 74 1 0 2.543580 4.546139 0.394357 75 1 0 1.373005 4.829716 -0.918026 76 1 0 3.117784 4.902109 -1.250653 77 6 0 2.046431 2.667243 -2.506684 78 1 0 2.848826 3.131445 -3.097099 79 1 0 1.090022 3.124911 -2.795002 80 1 0 2.011809 1.601307 -2.764083 81 6 0 4.867407 -0.813389 1.581497 82 1 0 4.025692 -1.480022 1.360557 83 6 0 6.143679 -1.670411 1.489473 84 1 0 6.348366 -1.998577 0.462932 85 1 0 6.022319 -2.561487 2.118820 86 1 0 7.023358 -1.124904 1.857271 87 6 0 4.701690 -0.295685 3.028771 88 1 0 5.543580 0.362209 3.285434 89 1 0 4.686974 -1.135004 3.738239 90 1 0 3.770366 0.271871 3.140982 91 6 0 1.854380 -1.778403 0.120861 92 6 0 2.394814 -2.182084 -1.141582 93 6 0 2.302309 -3.531373 -1.525057 94 1 0 2.737234 -3.835364 -2.475184 95 6 0 1.665025 -4.472271 -0.728472 96 1 0 1.599240 -5.511041 -1.049015 97 6 0 1.092843 -4.072926 0.479707 98 1 0 0.578864 -4.809160 1.092028 99 6 0 1.168245 -2.748389 0.921092 100 6 0 3.096718 -1.241961 -2.117837 101 1 0 2.969432 -0.217094 -1.764266 102 6 0 4.609931 -1.532473 -2.163810 103 1 0 5.055058 -1.452815 -1.169527 104 1 0 5.112058 -0.812205 -2.822980 105 1 0 4.791132 -2.545527 -2.549700 106 6 0 2.511463 -1.318634 -3.543035 107 1 0 2.689729 -2.301840 -3.998218 108 1 0 2.993327 -0.562379 -4.177331 109 1 0 1.429678 -1.132644 -3.540860 110 6 0 0.584941 -2.407874 2.291330 111 1 0 0.326425 -1.344565 2.299518 112 6 0 -0.708909 -3.164363 2.636473 113 1 0 -1.454340 -3.060701 1.839436 114 1 0 -1.133763 -2.748912 3.559201 115 1 0 -0.528660 -4.234658 2.806058 116 6 0 1.663011 -2.627885 3.372272 117 1 0 1.959926 -3.685742 3.403592 118 1 0 1.276438 -2.344972 4.361384 119 1 0 2.551109 -2.021506 3.160953 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762908 0.0448733 0.0390579 Leave Link 202 at Wed Mar 8 21:55:55 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9625.2274935369 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= -0.3537378250 Hartrees. Nuclear repulsion after empirical dispersion term = 9624.8737557120 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 21:55:55 2017, MaxMem= 2147483648 cpu: 0.9 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135856 LenP2D= 282417. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.95D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.05D-06 EigRej= 9.92D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.6797012680 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= 1466 1471 1482 1488 1499 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 22:05:40 2017, MaxMem= 2147483648 cpu: 3230.5 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 22:05:41 2017, MaxMem= 2147483648 cpu: 4.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000331 -0.000089 0.001097 Ang= -0.13 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.78971373467 Leave Link 401 at Wed Mar 8 22:06:27 2017, MaxMem= 2147483648 cpu: 252.0 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.65946770779 DIIS: error= 3.60D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65946770779 IErMin= 1 ErrMin= 3.60D-04 ErrMax= 3.60D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.10D-04 BMatP= 7.10D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.60D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=3.99D-05 MaxDP=7.00D-03 OVMax= 4.67D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.99D-05 CP: 1.00D+00 E= -6346.66062839283 Delta-E= -0.001160685049 Rises=F Damp=F DIIS: error= 3.62D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66062839283 IErMin= 2 ErrMin= 3.62D-05 ErrMax= 3.62D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.39D-06 BMatP= 7.10D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.874D-02 0.991D+00 Coeff: 0.874D-02 0.991D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.01D-05 MaxDP=1.25D-03 DE=-1.16D-03 OVMax= 2.15D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.00D-05 CP: 1.00D+00 9.61D-01 E= -6346.66058559353 Delta-E= 0.000042799307 Rises=F Damp=F DIIS: error= 1.16D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66062839283 IErMin= 2 ErrMin= 3.62D-05 ErrMax= 1.16D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.34D-05 BMatP= 7.39D-06 IDIUse=3 WtCom= 4.81D-01 WtEn= 5.19D-01 Coeff-Com: -0.192D-02 0.719D+00 0.283D+00 Coeff-En: 0.000D+00 0.799D+00 0.201D+00 Coeff: -0.924D-03 0.761D+00 0.240D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.61D-06 MaxDP=7.66D-04 DE= 4.28D-05 OVMax= 1.36D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -6346.66158238798 Delta-E= -0.000996794457 Rises=F Damp=F DIIS: error= 3.89D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66158238798 IErMin= 1 ErrMin= 3.89D-05 ErrMax= 3.89D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.38D-06 BMatP= 9.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.61D-06 MaxDP=7.66D-04 DE=-9.97D-04 OVMax= 1.58D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.35D-05 CP: 1.00D+00 E= -6346.66158823451 Delta-E= -0.000005846527 Rises=F Damp=F DIIS: error= 2.42D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66158823451 IErMin= 2 ErrMin= 2.42D-05 ErrMax= 2.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.79D-06 BMatP= 9.38D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D+00 0.667D+00 Coeff: 0.333D+00 0.667D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.76D-06 MaxDP=9.66D-04 DE=-5.85D-06 OVMax= 1.41D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.70D-06 CP: 1.00D+00 9.70D-01 E= -6346.66158641493 Delta-E= 0.000001819577 Rises=F Damp=F DIIS: error= 3.18D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66158823451 IErMin= 2 ErrMin= 2.42D-05 ErrMax= 3.18D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.43D-06 BMatP= 3.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.330D-01 0.535D+00 0.432D+00 Coeff: 0.330D-01 0.535D+00 0.432D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.05D-06 MaxDP=2.12D-04 DE= 1.82D-06 OVMax= 7.57D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.25D-06 CP: 1.00D+00 9.83D-01 6.63D-01 E= -6346.66159240276 Delta-E= -0.000005987824 Rises=F Damp=F DIIS: error= 1.21D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66159240276 IErMin= 4 ErrMin= 1.21D-05 ErrMax= 1.21D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.81D-07 BMatP= 3.79D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.278D-02 0.338D+00 0.311D+00 0.354D+00 Coeff: -0.278D-02 0.338D+00 0.311D+00 0.354D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=6.61D-07 MaxDP=7.94D-05 DE=-5.99D-06 OVMax= 2.14D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 4.54D-07 CP: 1.00D+00 9.87D-01 6.18D-01 6.64D-01 E= -6346.66159300551 Delta-E= -0.000000602757 Rises=F Damp=F DIIS: error= 3.59D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66159300551 IErMin= 5 ErrMin= 3.59D-06 ErrMax= 3.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.04D-08 BMatP= 5.81D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.466D-02 0.191D+00 0.179D+00 0.253D+00 0.382D+00 Coeff: -0.466D-02 0.191D+00 0.179D+00 0.253D+00 0.382D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.52D-07 MaxDP=4.94D-05 DE=-6.03D-07 OVMax= 7.40D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.75D-07 CP: 1.00D+00 9.89D-01 6.03D-01 6.25D-01 6.67D-01 E= -6346.66159305805 Delta-E= -0.000000052538 Rises=F Damp=F DIIS: error= 9.64D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.66159305805 IErMin= 6 ErrMin= 9.64D-07 ErrMax= 9.64D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.48D-09 BMatP= 5.04D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.262D-02 0.800D-01 0.757D-01 0.118D+00 0.257D+00 0.472D+00 Coeff: -0.262D-02 0.800D-01 0.757D-01 0.118D+00 0.257D+00 0.472D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=8.04D-08 MaxDP=8.91D-06 DE=-5.25D-08 OVMax= 2.53D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.32D-08 CP: 1.00D+00 9.90D-01 6.00D-01 6.10D-01 6.89D-01 CP: 7.00D-01 E= -6346.66159306334 Delta-E= -0.000000005290 Rises=F Damp=F DIIS: error= 6.77D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66159306334 IErMin= 7 ErrMin= 6.77D-07 ErrMax= 6.77D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.10D-09 BMatP= 4.48D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-02 0.317D-01 0.303D-01 0.514D-01 0.136D+00 0.351D+00 Coeff-Com: 0.401D+00 Coeff: -0.121D-02 0.317D-01 0.303D-01 0.514D-01 0.136D+00 0.351D+00 Coeff: 0.401D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=2.95D-08 MaxDP=4.79D-06 DE=-5.29D-09 OVMax= 1.03D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 1.92D-08 CP: 1.00D+00 9.90D-01 5.99D-01 6.10D-01 6.73D-01 CP: 7.51D-01 6.57D-01 E= -6346.66159306503 Delta-E= -0.000000001686 Rises=F Damp=F DIIS: error= 2.30D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.66159306503 IErMin= 8 ErrMin= 2.30D-07 ErrMax= 2.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.42D-10 BMatP= 1.10D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.421D-03 0.903D-02 0.879D-02 0.168D-01 0.531D-01 0.168D+00 Coeff-Com: 0.285D+00 0.459D+00 Coeff: -0.421D-03 0.903D-02 0.879D-02 0.168D-01 0.531D-01 0.168D+00 Coeff: 0.285D+00 0.459D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=1.25D-08 MaxDP=1.64D-06 DE=-1.69D-09 OVMax= 3.85D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.19D-09 CP: 1.00D+00 9.90D-01 6.01D-01 6.11D-01 6.68D-01 CP: 7.38D-01 7.08D-01 7.42D-01 E= -6346.66159306415 Delta-E= 0.000000000880 Rises=F Damp=F DIIS: error= 7.00D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -6346.66159306503 IErMin= 9 ErrMin= 7.00D-08 ErrMax= 7.00D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.00D-11 BMatP= 1.42D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.149D-03 0.245D-02 0.246D-02 0.543D-02 0.202D-01 0.726D-01 Coeff-Com: 0.143D+00 0.316D+00 0.437D+00 Coeff: -0.149D-03 0.245D-02 0.246D-02 0.543D-02 0.202D-01 0.726D-01 Coeff: 0.143D+00 0.316D+00 0.437D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=4.64D-09 MaxDP=6.96D-07 DE= 8.80D-10 OVMax= 1.46D-06 SCF Done: E(RB97D) = -6346.66159306 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0026 KE= 6.329902377498D+03 PE=-3.429228631927D+04 EE= 1.199084859300D+04 Leave Link 502 at Wed Mar 8 22:16:48 2017, MaxMem= 2147483648 cpu: 3457.8 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135856 LenP2D= 282417. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 22:16:57 2017, MaxMem= 2147483648 cpu: 51.4 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 22:16:57 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 22:18:38 2017, MaxMem= 2147483648 cpu: 563.2 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 2.87388647D-02-2.08873742D-02-5.05759271D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000465663 0.000008315 -0.000075456 2 33 -0.000073505 -0.000236517 -0.000069094 3 33 -0.000124979 -0.000078529 -0.000187714 4 6 0.000269438 -0.000136871 0.000144707 5 6 -0.000002787 -0.000058554 0.000383820 6 6 -0.000080258 -0.000007620 -0.000060928 7 1 -0.000121843 0.000028185 -0.000066964 8 6 0.000010802 -0.000067270 -0.000069330 9 1 0.000029333 0.000023296 0.000004245 10 6 -0.000094881 -0.000080419 -0.000030228 11 1 0.000143081 -0.000173631 -0.000037686 12 6 -0.000055296 0.000174013 -0.000145624 13 6 0.000116786 -0.000071884 -0.000265425 14 1 0.000028306 -0.000029262 0.000054980 15 6 -0.000069789 0.000017986 -0.000004336 16 1 0.000012076 0.000089282 0.000011310 17 1 0.000076395 0.000027733 0.000044582 18 1 0.000110565 0.000044143 0.000040560 19 6 0.000014102 0.000017207 -0.000001775 20 1 0.000001978 0.000057697 -0.000022074 21 1 0.000022714 0.000025835 0.000031849 22 1 -0.000037696 0.000195795 0.000007119 23 6 -0.000215220 -0.000018869 -0.000054530 24 1 -0.000179570 -0.000021160 0.000062251 25 6 0.000059592 0.000164589 0.000037723 26 1 0.000101037 0.000012250 -0.000090974 27 1 -0.000048501 -0.000023857 0.000017933 28 1 -0.000080005 0.000218534 0.000011726 29 6 -0.000036638 0.000059614 -0.000005658 30 1 -0.000001831 0.000033370 0.000023520 31 1 -0.000005343 0.000021711 0.000006727 32 1 -0.000042966 0.000001059 0.000034115 33 6 0.000065938 -0.000068328 -0.000100554 34 6 0.000117643 -0.000011665 -0.000007520 35 6 -0.000118589 0.000067628 0.000088159 36 1 -0.000014178 0.000085772 0.000070604 37 6 0.000005383 0.000055329 -0.000096588 38 1 0.000017319 -0.000016325 0.000005472 39 6 -0.000039393 0.000035802 -0.000064049 40 1 -0.000120026 -0.000057088 -0.000058616 41 6 0.000112421 -0.000067559 -0.000028505 42 6 -0.000068335 -0.000044009 -0.000104942 43 1 0.000067119 0.000067885 -0.000052557 44 6 0.000037954 -0.000019541 0.000047950 45 1 -0.000078573 -0.000000191 0.000244318 46 1 0.000002848 0.000023649 -0.000009277 47 1 -0.000037584 -0.000030455 0.000015153 48 6 -0.000008003 -0.000107089 -0.000078738 49 1 0.000095217 -0.000050165 -0.000009213 50 1 -0.000005506 0.000008099 -0.000034472 51 1 -0.000002235 0.000000852 -0.000004783 52 6 0.000039752 0.000183528 0.000105227 53 1 -0.000022637 -0.000049528 -0.000005068 54 6 -0.000049626 0.000133095 0.000084764 55 1 -0.000049767 0.000068256 -0.000031069 56 1 0.000004480 0.000039211 -0.000022235 57 1 0.000177817 0.000048424 0.000054096 58 6 0.000098988 0.000083130 -0.000008067 59 1 -0.000006644 -0.000053682 0.000046916 60 1 0.000012287 0.000034145 -0.000011882 61 1 -0.000055729 -0.000114828 -0.000079513 62 6 0.000077264 -0.000077658 0.000050202 63 6 0.000087712 0.000070355 0.000061359 64 6 -0.000047054 0.000062572 0.000038788 65 1 0.000103360 -0.000052776 -0.000002188 66 6 0.000065536 0.000006549 -0.000040631 67 1 -0.000039786 -0.000003931 0.000016120 68 6 0.000124690 0.000115320 -0.000172716 69 1 -0.000104054 0.000077098 -0.000089324 70 6 -0.000125622 0.000047979 0.000125424 71 6 0.000016664 -0.000075158 -0.000017354 72 1 0.000040706 -0.000061208 0.000173749 73 6 0.000052697 -0.000080116 0.000023544 74 1 -0.000000338 -0.000042040 0.000034765 75 1 -0.000079256 0.000010150 -0.000023093 76 1 -0.000134483 0.000004240 0.000020800 77 6 0.000006090 -0.000054015 -0.000004672 78 1 0.000000750 -0.000029306 0.000024746 79 1 -0.000018921 -0.000009588 -0.000038178 80 1 -0.000065902 -0.000067982 0.000034425 81 6 0.000042526 0.000002820 -0.000041960 82 1 0.000188421 0.000042528 -0.000072607 83 6 -0.000115122 -0.000107119 0.000195947 84 1 -0.000159363 -0.000158654 -0.000162957 85 1 0.000076755 -0.000000129 0.000022146 86 1 0.000017008 -0.000073612 0.000030262 87 6 0.000198974 0.000084328 0.000021968 88 1 -0.000002353 0.000002744 -0.000009352 89 1 0.000022618 0.000066567 0.000007296 90 1 -0.000016346 0.000065124 0.000053811 91 6 -0.000432443 -0.000365574 0.000077367 92 6 0.000152943 0.000243001 0.000162183 93 6 0.000120755 -0.000088417 0.000045939 94 1 -0.000017395 -0.000036910 0.000097018 95 6 -0.000071345 -0.000114113 -0.000072369 96 1 0.000048394 0.000058372 0.000050765 97 6 -0.000106154 -0.000066488 0.000088860 98 1 0.000109892 0.000026465 0.000009816 99 6 -0.000082544 -0.000065891 -0.000124941 100 6 0.000518364 -0.000029957 0.000067316 101 1 0.000056725 0.000191233 -0.000004039 102 6 -0.000119464 0.000035301 0.000031727 103 1 0.000119243 0.000027736 0.000029440 104 1 0.000041298 0.000029370 -0.000024367 105 1 -0.000080083 -0.000030086 -0.000035158 106 6 -0.000038822 -0.000026135 -0.000280922 107 1 -0.000044378 0.000118810 -0.000055560 108 1 -0.000018136 -0.000069519 -0.000048501 109 1 0.000052188 -0.000012087 -0.000051071 110 6 0.000241648 0.000053661 0.000090110 111 1 0.000190096 0.000030207 -0.000082155 112 6 -0.000056110 0.000036321 -0.000054518 113 1 -0.000091978 -0.000050830 -0.000093875 114 1 -0.000000252 0.000013105 -0.000012314 115 1 -0.000054272 0.000033200 -0.000039220 116 6 -0.000029214 -0.000039276 0.000137968 117 1 -0.000007964 0.000010154 -0.000002178 118 1 0.000004385 -0.000004631 0.000020145 119 1 -0.000056324 -0.000132624 0.000127836 ------------------------------------------------------------------- Cartesian Forces: Max 0.000518364 RMS 0.000097093 Leave Link 716 at Wed Mar 8 22:18:38 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.002426810 RMS 0.000255404 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 = .25540D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 18 21 20 22 23 24 25 26 27 28 29 DE= -1.00D-04 DEPred=-1.17D-04 R= 8.57D-01 TightC=F SS= 1.41D+00 RLast= 8.34D-02 DXNew= 1.4142D-01 2.5023D-01 Trust test= 8.57D-01 RLast= 8.34D-02 DXMaxT set to 1.41D-01 ITU= 1 0 1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 1 0 ITU= -1 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00206 0.00261 0.00278 0.00283 0.00296 Eigenvalues --- 0.00312 0.00320 0.00344 0.00355 0.00388 Eigenvalues --- 0.00394 0.00403 0.00406 0.00415 0.00436 Eigenvalues --- 0.00451 0.00457 0.00492 0.00503 0.00527 Eigenvalues --- 0.00549 0.00743 0.00860 0.01049 0.01104 Eigenvalues --- 0.01170 0.01227 0.01263 0.01333 0.01349 Eigenvalues --- 0.01384 0.01391 0.01433 0.01609 0.01750 Eigenvalues --- 0.01771 0.01950 0.02060 0.02115 0.02191 Eigenvalues --- 0.02240 0.02267 0.02280 0.02286 0.02325 Eigenvalues --- 0.02331 0.02345 0.02348 0.02354 0.02380 Eigenvalues --- 0.02388 0.02397 0.02406 0.02431 0.02451 Eigenvalues --- 0.02470 0.02478 0.02657 0.03001 0.03178 Eigenvalues --- 0.03423 0.03740 0.03756 0.03835 0.03867 Eigenvalues --- 0.03901 0.03922 0.04021 0.04221 0.04782 Eigenvalues --- 0.04881 0.04921 0.04983 0.04988 0.04996 Eigenvalues --- 0.05019 0.05083 0.05147 0.05280 0.05306 Eigenvalues --- 0.05346 0.05397 0.05406 0.05421 0.05428 Eigenvalues --- 0.05449 0.05476 0.05483 0.05503 0.05509 Eigenvalues --- 0.05521 0.05531 0.05545 0.05603 0.05620 Eigenvalues --- 0.05622 0.05628 0.05629 0.05638 0.05640 Eigenvalues --- 0.05644 0.05646 0.05649 0.05665 0.05674 Eigenvalues --- 0.05684 0.05687 0.05702 0.05711 0.05725 Eigenvalues --- 0.05726 0.05750 0.05761 0.05769 0.05776 Eigenvalues --- 0.05816 0.05852 0.05943 0.07012 0.07231 Eigenvalues --- 0.08177 0.09652 0.10525 0.12041 0.12622 Eigenvalues --- 0.13242 0.13836 0.14275 0.14424 0.14710 Eigenvalues --- 0.14960 0.15287 0.15599 0.15758 0.15928 Eigenvalues --- 0.15979 0.15996 0.15997 0.15997 0.15998 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 --- 0.16001 0.16002 0.16003 0.16005 0.16007 Eigenvalues --- 0.16014 0.16020 0.16024 0.16050 0.16077 Eigenvalues --- 0.16098 0.16109 0.16170 0.16187 0.16252 Eigenvalues --- 0.16415 0.16538 0.16785 0.16871 0.17496 Eigenvalues --- 0.17626 0.17800 0.18170 0.18270 0.18402 Eigenvalues --- 0.18582 0.18690 0.18834 0.19235 0.19625 Eigenvalues --- 0.19949 0.21124 0.22000 0.22106 0.22124 Eigenvalues --- 0.22197 0.23436 0.23454 0.23541 0.23591 Eigenvalues --- 0.24007 0.24419 0.24604 0.24797 0.24870 Eigenvalues --- 0.24876 0.24927 0.25532 0.25798 0.26249 Eigenvalues --- 0.26754 0.27995 0.28586 0.28762 0.28795 Eigenvalues --- 0.28894 0.28999 0.29035 0.29364 0.29469 Eigenvalues --- 0.29575 0.29617 0.29629 0.29640 0.29694 Eigenvalues --- 0.29780 0.29885 0.29909 0.30084 0.30333 Eigenvalues --- 0.30355 0.30646 0.30713 0.30848 0.32508 Eigenvalues --- 0.33237 0.35358 0.38217 0.38658 0.38977 Eigenvalues --- 0.39989 0.40636 0.40684 0.42020 0.42099 Eigenvalues --- 0.43490 0.43962 0.44193 0.44687 0.44985 Eigenvalues --- 0.45950 0.46699 0.47065 0.47265 0.47443 Eigenvalues --- 0.47556 0.47615 0.47652 0.47703 0.47737 Eigenvalues --- 0.47869 0.47884 0.48239 0.48360 0.48554 Eigenvalues --- 0.48692 0.48983 0.49882 0.50198 0.50214 Eigenvalues --- 0.50450 0.50591 0.50758 0.51111 0.51132 Eigenvalues --- 0.51151 0.51180 0.51200 0.51225 0.51235 Eigenvalues --- 0.51257 0.51281 0.51284 0.51284 0.51289 Eigenvalues --- 0.51294 0.51312 0.51316 0.51320 0.51332 Eigenvalues --- 0.51333 0.51339 0.51346 0.51356 0.51365 Eigenvalues --- 0.51376 0.51384 0.51394 0.51401 0.51414 Eigenvalues --- 0.51420 0.51423 0.51426 0.51429 0.51432 Eigenvalues --- 0.51459 0.51467 0.51470 0.51486 0.51497 Eigenvalues --- 0.51511 0.51518 0.51534 0.51571 0.51596 Eigenvalues --- 0.51625 0.51816 0.52271 0.52963 0.57439 Eigenvalues --- 0.57506 0.57575 0.57608 0.57622 0.57656 Eigenvalues --- 0.57704 0.57767 0.57794 0.57835 0.57891 Eigenvalues --- 0.59363 0.61662 0.67369 0.78058 0.89289 Eigenvalues --- 1.44365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 29 28 27 26 25 RFO step: Lambda=-5.83262827D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.78D-04 SmlDif= 1.00D-05 RMS Error= 0.4736267363D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.78472 0.20356 0.05702 -0.05253 0.00723 Iteration 1 RMS(Cart)= 0.02031897 RMS(Int)= 0.00008002 Iteration 2 RMS(Cart)= 0.00016450 RMS(Int)= 0.00000116 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000116 ITry= 1 IFail=0 DXMaxC= 1.01D-01 DCOld= 1.00D+10 DXMaxT= 1.41D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.13837 -0.00012 0.00035 0.00299 0.00334 5.14171 R2 5.13700 0.00000 0.00033 0.00176 0.00209 5.13910 R3 3.79596 -0.00041 -0.00003 0.00086 0.00083 3.79679 R4 3.86496 0.00004 0.00009 0.00189 0.00199 3.86694 R5 3.79603 -0.00018 0.00017 -0.00026 -0.00009 3.79595 R6 3.86688 0.00031 -0.00001 0.00300 0.00299 3.86987 R7 2.68064 -0.00039 -0.00006 0.00061 0.00055 2.68119 R8 2.69018 0.00028 -0.00012 0.00081 0.00070 2.69088 R9 2.65384 -0.00004 0.00002 -0.00034 -0.00031 2.65353 R10 2.88770 0.00032 -0.00013 0.00066 0.00053 2.88822 R11 2.05673 -0.00006 0.00004 -0.00091 -0.00087 2.05586 R12 2.62774 0.00001 0.00012 -0.00099 -0.00087 2.62687 R13 2.05821 -0.00003 0.00000 -0.00063 -0.00063 2.05758 R14 2.63375 0.00022 0.00014 -0.00094 -0.00080 2.63295 R15 2.05481 -0.00014 0.00005 -0.00096 -0.00091 2.05390 R16 2.64710 0.00036 0.00005 -0.00054 -0.00050 2.64660 R17 2.89189 0.00055 -0.00015 0.00067 0.00052 2.89242 R18 2.06839 0.00000 -0.00001 0.00036 0.00035 2.06874 R19 2.91349 -0.00001 -0.00003 -0.00048 -0.00051 2.91298 R20 2.91521 -0.00005 -0.00016 0.00097 0.00081 2.91602 R21 2.07316 0.00002 0.00001 -0.00003 -0.00001 2.07315 R22 2.07307 0.00007 0.00005 -0.00013 -0.00009 2.07299 R23 2.07480 -0.00009 0.00003 0.00004 0.00007 2.07487 R24 2.07701 -0.00005 0.00001 0.00016 0.00017 2.07718 R25 2.07670 0.00002 0.00003 0.00005 0.00007 2.07677 R26 2.07296 0.00015 0.00007 -0.00039 -0.00032 2.07264 R27 2.07061 -0.00011 0.00001 0.00028 0.00030 2.07090 R28 2.91022 -0.00004 -0.00013 0.00032 0.00019 2.91042 R29 2.92072 0.00006 -0.00009 0.00041 0.00032 2.92104 R30 2.07310 0.00006 0.00001 0.00008 0.00009 2.07319 R31 2.07443 0.00000 0.00006 -0.00025 -0.00020 2.07423 R32 2.07589 -0.00011 0.00005 -0.00007 -0.00002 2.07587 R33 2.07658 -0.00001 0.00003 0.00001 0.00003 2.07661 R34 2.07708 0.00002 0.00001 0.00015 0.00015 2.07724 R35 2.07194 -0.00003 0.00001 -0.00008 -0.00006 2.07187 R36 2.70347 -0.00008 0.00004 0.00074 0.00078 2.70425 R37 2.70412 0.00031 -0.00018 0.00145 0.00126 2.70538 R38 2.65648 0.00006 0.00004 -0.00045 -0.00041 2.65606 R39 2.88528 0.00017 -0.00004 0.00024 0.00020 2.88549 R40 2.05678 -0.00008 0.00003 -0.00075 -0.00073 2.05605 R41 2.62347 -0.00007 0.00011 -0.00094 -0.00084 2.62264 R42 2.05810 -0.00002 0.00001 -0.00067 -0.00066 2.05744 R43 2.63615 0.00001 0.00011 -0.00093 -0.00083 2.63533 R44 2.05424 -0.00007 0.00003 -0.00090 -0.00087 2.05337 R45 2.64241 0.00021 0.00010 -0.00096 -0.00086 2.64155 R46 2.88587 0.00028 0.00004 -0.00052 -0.00049 2.88538 R47 2.06336 -0.00003 -0.00005 0.00035 0.00030 2.06366 R48 2.91248 0.00009 -0.00006 -0.00017 -0.00023 2.91225 R49 2.91678 0.00015 -0.00009 0.00031 0.00021 2.91700 R50 2.06393 0.00026 0.00004 -0.00038 -0.00033 2.06360 R51 2.07504 -0.00002 0.00002 0.00003 0.00005 2.07509 R52 2.07682 -0.00001 0.00001 0.00013 0.00014 2.07696 R53 2.07499 -0.00008 0.00004 -0.00002 0.00002 2.07501 R54 2.07569 0.00000 0.00004 -0.00006 -0.00002 2.07568 R55 2.07400 0.00000 0.00000 0.00018 0.00017 2.07418 R56 2.06782 0.00001 0.00001 0.00025 0.00026 2.06808 R57 2.90673 0.00028 -0.00012 0.00011 -0.00001 2.90672 R58 2.91473 -0.00007 -0.00009 0.00016 0.00007 2.91480 R59 2.07134 -0.00001 0.00000 0.00006 0.00006 2.07140 R60 2.07416 -0.00001 0.00005 -0.00021 -0.00016 2.07399 R61 2.07585 -0.00009 0.00004 -0.00001 0.00003 2.07588 R62 2.07716 -0.00004 0.00002 0.00006 0.00008 2.07725 R63 2.07683 0.00000 0.00001 0.00013 0.00014 2.07697 R64 2.07107 0.00012 0.00001 -0.00006 -0.00005 2.07102 R65 2.68030 -0.00046 0.00009 -0.00018 -0.00009 2.68021 R66 2.69112 0.00018 0.00002 0.00006 0.00008 2.69120 R67 2.65434 -0.00012 0.00004 -0.00064 -0.00060 2.65373 R68 2.88808 0.00020 -0.00016 0.00111 0.00095 2.88902 R69 2.05674 -0.00006 0.00003 -0.00084 -0.00081 2.05593 R70 2.62733 -0.00004 0.00008 -0.00079 -0.00071 2.62662 R71 2.05821 -0.00003 0.00000 -0.00065 -0.00064 2.05756 R72 2.63422 0.00012 0.00010 -0.00095 -0.00085 2.63338 R73 2.05474 -0.00011 0.00003 -0.00081 -0.00078 2.05396 R74 2.64649 0.00045 0.00002 -0.00020 -0.00018 2.64631 R75 2.89214 0.00013 -0.00009 0.00053 0.00044 2.89258 R76 2.06822 0.00013 -0.00002 0.00042 0.00041 2.06863 R77 2.91343 0.00000 0.00000 -0.00082 -0.00082 2.91261 R78 2.91482 0.00007 -0.00015 0.00052 0.00038 2.91520 R79 2.07297 0.00001 0.00000 0.00010 0.00010 2.07307 R80 2.07312 0.00008 0.00004 -0.00015 -0.00012 2.07300 R81 2.07477 -0.00006 0.00005 -0.00012 -0.00007 2.07470 R82 2.07690 -0.00003 0.00003 -0.00001 0.00003 2.07693 R83 2.07638 0.00003 0.00002 0.00005 0.00007 2.07645 R84 2.07326 0.00003 0.00003 -0.00004 -0.00001 2.07324 R85 2.07156 -0.00011 0.00011 -0.00044 -0.00033 2.07122 R86 2.91032 -0.00018 -0.00010 -0.00059 -0.00069 2.90962 R87 2.92150 0.00011 -0.00002 0.00005 0.00003 2.92153 R88 2.07300 0.00014 0.00004 -0.00004 0.00001 2.07301 R89 2.07425 0.00004 0.00003 -0.00002 0.00001 2.07426 R90 2.07585 -0.00005 0.00008 -0.00030 -0.00022 2.07563 R91 2.07653 0.00001 0.00005 -0.00012 -0.00008 2.07646 R92 2.07700 -0.00002 0.00000 0.00018 0.00018 2.07717 R93 2.07188 0.00002 -0.00003 0.00028 0.00025 2.07213 R94 2.70488 0.00036 -0.00001 0.00000 -0.00002 2.70486 R95 2.70701 0.00011 -0.00013 0.00110 0.00097 2.70799 R96 2.65652 0.00022 0.00005 -0.00062 -0.00056 2.65596 R97 2.88428 0.00051 -0.00008 0.00002 -0.00006 2.88422 R98 2.05652 -0.00007 0.00003 -0.00069 -0.00066 2.05585 R99 2.62255 0.00002 0.00014 -0.00105 -0.00091 2.62164 R100 2.05808 -0.00003 0.00001 -0.00063 -0.00062 2.05746 R101 2.63653 -0.00002 0.00008 -0.00079 -0.00071 2.63583 R102 2.05377 -0.00002 0.00004 -0.00098 -0.00093 2.05284 R103 2.64218 0.00001 0.00008 -0.00074 -0.00066 2.64151 R104 2.88686 -0.00001 -0.00013 0.00062 0.00048 2.88734 R105 2.06281 0.00012 -0.00002 0.00035 0.00034 2.06314 R106 2.91308 -0.00001 0.00003 -0.00093 -0.00090 2.91218 R107 2.91508 0.00035 -0.00009 0.00035 0.00026 2.91534 R108 2.06412 0.00007 0.00006 -0.00046 -0.00039 2.06372 R109 2.07476 0.00004 0.00000 0.00022 0.00022 2.07498 R110 2.07700 -0.00003 0.00004 -0.00005 -0.00001 2.07699 R111 2.07497 -0.00011 0.00006 -0.00030 -0.00024 2.07473 R112 2.07564 0.00000 0.00004 0.00000 0.00003 2.07568 R113 2.07427 -0.00005 0.00001 0.00014 0.00015 2.07442 R114 2.06795 -0.00010 -0.00005 0.00065 0.00060 2.06855 R115 2.90640 -0.00004 -0.00017 0.00018 0.00001 2.90641 R116 2.91476 0.00004 -0.00020 0.00094 0.00074 2.91550 R117 2.07154 0.00014 0.00002 -0.00001 0.00001 2.07155 R118 2.07399 -0.00001 0.00003 -0.00004 -0.00001 2.07398 R119 2.07593 -0.00007 0.00005 -0.00016 -0.00011 2.07582 R120 2.07715 -0.00001 0.00003 0.00005 0.00007 2.07723 R121 2.07683 0.00001 0.00001 0.00014 0.00015 2.07698 R122 2.07101 -0.00018 0.00000 -0.00010 -0.00010 2.07091 A1 1.51794 -0.00049 -0.00011 0.00446 0.00435 1.52229 A2 1.93909 -0.00086 0.00003 -0.00263 -0.00260 1.93649 A3 1.25894 0.00015 0.00015 -0.00088 -0.00072 1.25822 A4 1.82746 -0.00039 0.00012 0.00186 0.00198 1.82944 A5 1.93276 -0.00082 -0.00012 0.00076 0.00064 1.93340 A6 1.24255 0.00052 -0.00031 0.00353 0.00322 1.24577 A7 1.83286 0.00014 0.00020 -0.00037 -0.00016 1.83270 A8 2.12345 -0.00149 -0.00013 -0.00032 -0.00045 2.12300 A9 2.06336 0.00105 0.00030 -0.00003 0.00026 2.06363 A10 2.08812 0.00047 -0.00003 0.00019 0.00016 2.08828 A11 2.07696 0.00004 0.00012 -0.00076 -0.00064 2.07633 A12 2.16253 -0.00099 -0.00005 0.00015 0.00010 2.16264 A13 2.04358 0.00095 -0.00008 0.00059 0.00051 2.04409 A14 2.07887 0.00016 -0.00004 0.00015 0.00011 2.07898 A15 2.11878 -0.00016 -0.00010 0.00064 0.00054 2.11933 A16 2.08552 0.00000 0.00014 -0.00079 -0.00066 2.08486 A17 2.10038 -0.00009 -0.00001 0.00010 0.00010 2.10048 A18 2.08409 0.00014 -0.00001 0.00003 0.00002 2.08411 A19 2.09856 -0.00005 0.00001 -0.00013 -0.00012 2.09844 A20 2.07990 -0.00023 0.00013 -0.00098 -0.00085 2.07905 A21 2.11761 0.00008 -0.00005 0.00052 0.00047 2.11808 A22 2.08568 0.00015 -0.00008 0.00046 0.00038 2.08605 A23 2.07785 -0.00057 0.00007 -0.00059 -0.00052 2.07733 A24 2.13083 0.00014 0.00004 0.00026 0.00030 2.13113 A25 2.07223 0.00044 -0.00009 0.00031 0.00022 2.07246 A26 1.89878 -0.00003 -0.00002 0.00056 0.00054 1.89933 A27 1.96919 0.00008 -0.00023 0.00276 0.00253 1.97173 A28 1.93650 -0.00007 0.00009 -0.00096 -0.00087 1.93563 A29 1.84885 -0.00016 0.00016 -0.00199 -0.00183 1.84702 A30 1.88567 -0.00010 -0.00005 0.00012 0.00007 1.88574 A31 1.92087 0.00025 0.00005 -0.00062 -0.00056 1.92031 A32 1.93806 -0.00012 0.00000 0.00076 0.00076 1.93882 A33 1.90739 0.00001 0.00010 -0.00073 -0.00063 1.90676 A34 1.94652 0.00016 -0.00009 0.00183 0.00174 1.94826 A35 1.89530 -0.00001 -0.00006 -0.00021 -0.00027 1.89503 A36 1.88854 0.00002 0.00002 -0.00066 -0.00065 1.88789 A37 1.88663 -0.00005 0.00003 -0.00108 -0.00105 1.88558 A38 1.92040 0.00010 0.00004 -0.00001 0.00003 1.92043 A39 1.92636 -0.00005 -0.00004 0.00093 0.00089 1.92725 A40 1.94614 -0.00015 0.00002 0.00078 0.00079 1.94693 A41 1.89484 0.00001 0.00002 -0.00060 -0.00059 1.89426 A42 1.88294 0.00005 -0.00008 0.00004 -0.00004 1.88290 A43 1.89180 0.00005 0.00006 -0.00121 -0.00116 1.89065 A44 1.89319 -0.00007 0.00000 0.00051 0.00052 1.89371 A45 2.00913 0.00021 -0.00015 0.00118 0.00103 2.01016 A46 1.90164 0.00007 0.00009 -0.00035 -0.00026 1.90138 A47 1.85951 -0.00017 -0.00003 -0.00051 -0.00054 1.85897 A48 1.88606 0.00005 0.00011 -0.00034 -0.00023 1.88583 A49 1.91046 -0.00010 -0.00001 -0.00057 -0.00058 1.90989 A50 1.95533 -0.00020 -0.00003 0.00164 0.00161 1.95695 A51 1.90367 0.00005 -0.00003 0.00020 0.00017 1.90384 A52 1.94739 0.00020 0.00000 0.00067 0.00067 1.94806 A53 1.89016 0.00004 -0.00003 -0.00045 -0.00048 1.88968 A54 1.88912 0.00005 0.00015 -0.00151 -0.00137 1.88775 A55 1.87567 -0.00014 -0.00006 -0.00069 -0.00074 1.87492 A56 1.91493 0.00004 0.00001 -0.00003 -0.00002 1.91491 A57 1.92917 -0.00002 -0.00003 0.00090 0.00087 1.93003 A58 1.93815 0.00006 0.00006 0.00021 0.00027 1.93843 A59 1.89285 -0.00002 -0.00004 -0.00031 -0.00035 1.89250 A60 1.89318 -0.00004 -0.00005 -0.00017 -0.00021 1.89297 A61 1.89456 -0.00002 0.00005 -0.00064 -0.00059 1.89397 A62 2.19284 -0.00076 0.00039 0.00039 0.00077 2.19362 A63 2.01378 0.00071 -0.00037 0.00037 0.00000 2.01378 A64 2.07561 0.00007 -0.00002 -0.00053 -0.00055 2.07507 A65 2.07780 0.00003 0.00005 -0.00029 -0.00025 2.07755 A66 2.17250 -0.00043 0.00028 -0.00034 -0.00006 2.17244 A67 2.03287 0.00039 -0.00032 0.00063 0.00030 2.03317 A68 2.07125 0.00007 -0.00005 -0.00019 -0.00024 2.07101 A69 2.12312 0.00001 0.00000 0.00032 0.00032 2.12344 A70 2.08880 -0.00007 0.00005 -0.00012 -0.00007 2.08873 A71 2.10079 -0.00002 0.00000 0.00007 0.00007 2.10086 A72 2.08413 0.00002 -0.00006 0.00045 0.00038 2.08452 A73 2.09820 0.00000 0.00006 -0.00050 -0.00044 2.09776 A74 2.08213 -0.00015 0.00008 -0.00056 -0.00048 2.08165 A75 2.11959 0.00009 -0.00003 0.00007 0.00004 2.11964 A76 2.08145 0.00006 -0.00005 0.00050 0.00044 2.08190 A77 2.08457 -0.00022 0.00009 0.00000 0.00009 2.08466 A78 2.13556 0.00020 -0.00012 -0.00054 -0.00066 2.13489 A79 2.06112 0.00002 0.00000 0.00045 0.00045 2.06157 A80 1.89505 -0.00003 0.00008 0.00042 0.00050 1.89555 A81 1.93758 -0.00021 -0.00015 0.00084 0.00070 1.93827 A82 1.96345 0.00020 -0.00001 -0.00068 -0.00068 1.96277 A83 1.87596 -0.00002 0.00007 -0.00031 -0.00024 1.87572 A84 1.87876 -0.00011 0.00022 -0.00085 -0.00064 1.87812 A85 1.90998 0.00017 -0.00019 0.00054 0.00035 1.91032 A86 1.93968 -0.00003 -0.00004 0.00118 0.00114 1.94082 A87 1.92125 -0.00002 0.00000 0.00046 0.00046 1.92171 A88 1.92324 0.00009 0.00005 0.00025 0.00029 1.92353 A89 1.88763 0.00001 0.00002 -0.00087 -0.00085 1.88678 A90 1.89684 -0.00002 0.00003 -0.00074 -0.00071 1.89613 A91 1.89417 -0.00003 -0.00005 -0.00035 -0.00040 1.89377 A92 1.94273 0.00011 -0.00016 0.00160 0.00144 1.94417 A93 1.91111 0.00003 0.00001 0.00034 0.00035 1.91146 A94 1.94506 -0.00002 0.00020 -0.00030 -0.00011 1.94496 A95 1.88168 -0.00006 0.00000 -0.00090 -0.00090 1.88078 A96 1.88841 -0.00004 0.00000 -0.00062 -0.00062 1.88779 A97 1.89307 -0.00001 -0.00006 -0.00019 -0.00024 1.89282 A98 1.88970 -0.00007 0.00004 -0.00039 -0.00035 1.88935 A99 1.99194 0.00018 0.00011 0.00086 0.00096 1.99290 A100 1.91042 -0.00009 0.00003 0.00002 0.00005 1.91047 A101 1.85383 0.00000 -0.00015 -0.00029 -0.00044 1.85339 A102 1.87433 0.00000 -0.00021 0.00116 0.00096 1.87529 A103 1.93863 -0.00002 0.00015 -0.00130 -0.00115 1.93748 A104 1.94287 0.00002 -0.00004 0.00132 0.00128 1.94415 A105 1.90552 0.00002 0.00001 -0.00030 -0.00028 1.90524 A106 1.95446 0.00021 0.00000 0.00113 0.00113 1.95559 A107 1.88846 -0.00002 -0.00008 -0.00031 -0.00039 1.88807 A108 1.89149 -0.00012 0.00015 -0.00126 -0.00111 1.89038 A109 1.87883 -0.00012 -0.00005 -0.00069 -0.00074 1.87809 A110 1.92412 0.00009 0.00006 -0.00021 -0.00015 1.92398 A111 1.92632 -0.00001 -0.00002 0.00067 0.00064 1.92696 A112 1.93209 -0.00011 -0.00004 0.00100 0.00096 1.93305 A113 1.89324 -0.00002 0.00000 -0.00057 -0.00057 1.89267 A114 1.89484 -0.00002 -0.00002 -0.00024 -0.00027 1.89457 A115 1.89229 0.00007 0.00003 -0.00071 -0.00068 1.89161 A116 2.12471 -0.00243 0.00005 -0.00002 0.00003 2.12474 A117 2.06212 0.00226 0.00029 -0.00036 -0.00006 2.06205 A118 2.08883 0.00020 -0.00009 0.00012 0.00002 2.08885 A119 2.07617 0.00031 0.00010 -0.00019 -0.00010 2.07608 A120 2.16422 -0.00127 0.00028 -0.00172 -0.00144 2.16277 A121 2.04260 0.00096 -0.00037 0.00185 0.00148 2.04408 A122 2.07853 0.00017 -0.00008 0.00043 0.00035 2.07888 A123 2.11903 -0.00022 -0.00004 0.00033 0.00029 2.11932 A124 2.08562 0.00005 0.00012 -0.00077 -0.00065 2.08497 A125 2.10034 -0.00005 0.00003 -0.00016 -0.00013 2.10020 A126 2.08446 0.00004 -0.00002 -0.00008 -0.00010 2.08436 A127 2.09825 0.00001 -0.00001 0.00027 0.00026 2.09851 A128 2.07957 -0.00020 0.00009 -0.00079 -0.00070 2.07887 A129 2.11735 0.00015 0.00000 0.00040 0.00040 2.11775 A130 2.08627 0.00004 -0.00009 0.00038 0.00030 2.08657 A131 2.07757 -0.00047 0.00006 -0.00042 -0.00036 2.07722 A132 2.12949 0.00057 0.00022 0.00089 0.00112 2.13061 A133 2.07393 -0.00009 -0.00021 -0.00050 -0.00072 2.07322 A134 1.90027 -0.00013 0.00000 0.00062 0.00062 1.90089 A135 1.96833 0.00017 -0.00019 0.00217 0.00198 1.97031 A136 1.93621 0.00002 0.00009 -0.00109 -0.00101 1.93520 A137 1.84835 -0.00007 0.00017 -0.00198 -0.00181 1.84654 A138 1.88400 0.00000 0.00012 -0.00087 -0.00075 1.88325 A139 1.92263 -0.00001 -0.00016 0.00099 0.00083 1.92346 A140 1.93713 -0.00009 0.00002 0.00038 0.00040 1.93754 A141 1.90724 0.00001 0.00002 -0.00011 -0.00009 1.90715 A142 1.94640 0.00017 -0.00007 0.00192 0.00185 1.94824 A143 1.89476 0.00000 -0.00001 -0.00041 -0.00042 1.89434 A144 1.88904 -0.00001 0.00001 -0.00072 -0.00070 1.88834 A145 1.88792 -0.00009 0.00004 -0.00117 -0.00113 1.88679 A146 1.92169 0.00002 -0.00001 0.00061 0.00060 1.92228 A147 1.92527 0.00003 0.00001 0.00054 0.00055 1.92583 A148 1.94536 -0.00001 0.00004 0.00062 0.00066 1.94602 A149 1.89505 -0.00002 -0.00001 -0.00045 -0.00046 1.89459 A150 1.88322 0.00002 -0.00016 0.00044 0.00027 1.88349 A151 1.89194 -0.00004 0.00013 -0.00182 -0.00169 1.89025 A152 1.89143 0.00002 0.00015 -0.00019 -0.00004 1.89139 A153 2.01076 0.00003 -0.00045 0.00191 0.00146 2.01221 A154 1.90273 0.00001 0.00039 -0.00160 -0.00122 1.90151 A155 1.86070 -0.00021 -0.00004 -0.00215 -0.00219 1.85851 A156 1.88600 0.00019 0.00031 -0.00006 0.00025 1.88625 A157 1.90828 -0.00002 -0.00031 0.00197 0.00166 1.90994 A158 1.95737 -0.00037 -0.00011 0.00077 0.00066 1.95803 A159 1.90273 0.00014 0.00006 -0.00039 -0.00033 1.90240 A160 1.94688 0.00011 -0.00005 0.00188 0.00183 1.94871 A161 1.89054 0.00007 0.00008 -0.00103 -0.00095 1.88959 A162 1.88857 0.00013 0.00003 -0.00033 -0.00030 1.88827 A163 1.87518 -0.00008 0.00001 -0.00106 -0.00105 1.87413 A164 1.91455 -0.00005 -0.00009 0.00054 0.00045 1.91500 A165 1.92836 0.00005 -0.00014 0.00169 0.00154 1.92991 A166 1.93929 0.00012 0.00036 -0.00100 -0.00063 1.93866 A167 1.89303 -0.00003 -0.00011 -0.00023 -0.00034 1.89269 A168 1.89333 -0.00005 -0.00004 -0.00041 -0.00045 1.89289 A169 1.89428 -0.00004 0.00002 -0.00063 -0.00062 1.89366 A170 2.19545 -0.00010 0.00018 -0.00049 -0.00032 2.19513 A171 2.01166 0.00011 -0.00016 0.00106 0.00089 2.01255 A172 2.07440 -0.00001 -0.00004 -0.00012 -0.00016 2.07423 A173 2.07881 -0.00017 0.00006 -0.00059 -0.00054 2.07827 A174 2.17009 0.00012 0.00006 0.00125 0.00130 2.17139 A175 2.03419 0.00004 -0.00011 -0.00060 -0.00072 2.03347 A176 2.07142 0.00003 -0.00005 -0.00017 -0.00022 2.07120 A177 2.12279 0.00008 -0.00001 0.00059 0.00057 2.12336 A178 2.08895 -0.00011 0.00007 -0.00041 -0.00034 2.08861 A179 2.10071 -0.00001 0.00001 0.00003 0.00005 2.10075 A180 2.08440 0.00005 -0.00005 0.00016 0.00010 2.08451 A181 2.09798 -0.00004 0.00004 -0.00019 -0.00015 2.09783 A182 2.08053 -0.00004 0.00018 -0.00104 -0.00086 2.07966 A183 2.12047 -0.00001 -0.00004 0.00003 -0.00001 2.12046 A184 2.08219 0.00005 -0.00013 0.00101 0.00088 2.08306 A185 2.08397 0.00007 0.00011 -0.00025 -0.00014 2.08383 A186 2.13296 0.00011 0.00019 -0.00188 -0.00169 2.13127 A187 2.06431 -0.00017 -0.00030 0.00216 0.00185 2.06616 A188 1.89389 -0.00007 0.00009 -0.00046 -0.00038 1.89350 A189 1.93309 -0.00008 -0.00027 0.00385 0.00358 1.93668 A190 1.96693 0.00032 0.00027 -0.00371 -0.00345 1.96349 A191 1.87660 0.00003 0.00002 0.00046 0.00048 1.87708 A192 1.87725 -0.00002 -0.00006 -0.00018 -0.00025 1.87700 A193 1.91294 -0.00018 -0.00005 0.00010 0.00005 1.91299 A194 1.93814 0.00017 0.00002 0.00159 0.00161 1.93975 A195 1.92113 0.00005 0.00006 -0.00008 -0.00002 1.92111 A196 1.92411 -0.00015 -0.00006 0.00066 0.00060 1.92471 A197 1.88840 -0.00007 0.00011 -0.00150 -0.00139 1.88701 A198 1.89613 -0.00001 -0.00012 0.00023 0.00011 1.89624 A199 1.89492 0.00001 0.00000 -0.00100 -0.00100 1.89393 A200 1.94541 0.00001 -0.00003 0.00088 0.00085 1.94625 A201 1.91014 0.00010 -0.00006 0.00099 0.00093 1.91107 A202 1.94299 0.00007 0.00014 -0.00060 -0.00046 1.94253 A203 1.88168 -0.00008 -0.00005 -0.00038 -0.00043 1.88125 A204 1.88867 -0.00003 0.00008 -0.00110 -0.00102 1.88765 A205 1.89319 -0.00007 -0.00008 0.00018 0.00009 1.89329 A206 1.88967 -0.00011 0.00015 -0.00063 -0.00048 1.88919 A207 1.99639 -0.00019 -0.00022 0.00185 0.00163 1.99802 A208 1.90701 0.00038 0.00001 0.00008 0.00009 1.90710 A209 1.85200 0.00005 -0.00001 -0.00083 -0.00084 1.85116 A210 1.87389 0.00001 -0.00017 0.00134 0.00117 1.87506 A211 1.93967 -0.00014 0.00024 -0.00181 -0.00157 1.93810 A212 1.94162 -0.00003 -0.00006 0.00128 0.00122 1.94284 A213 1.90513 -0.00002 0.00001 -0.00008 -0.00007 1.90506 A214 1.95609 0.00002 -0.00002 0.00116 0.00113 1.95722 A215 1.88837 0.00001 0.00001 -0.00051 -0.00050 1.88787 A216 1.89226 0.00001 0.00006 -0.00098 -0.00093 1.89133 A217 1.87815 0.00001 0.00001 -0.00100 -0.00099 1.87716 A218 1.92415 -0.00001 0.00013 -0.00070 -0.00056 1.92359 A219 1.92640 0.00000 -0.00005 0.00098 0.00094 1.92734 A220 1.93087 0.00007 -0.00024 0.00188 0.00164 1.93251 A221 1.89349 -0.00001 0.00002 -0.00061 -0.00059 1.89290 A222 1.89557 -0.00003 0.00006 -0.00059 -0.00053 1.89504 A223 1.89246 -0.00003 0.00008 -0.00105 -0.00097 1.89149 D1 -2.76597 0.00075 0.00187 0.00259 0.00447 -2.76150 D2 1.78422 0.00090 0.00169 0.00015 0.00184 1.78606 D3 -2.75405 0.00081 0.00070 0.00913 0.00983 -2.74422 D4 1.79390 0.00026 0.00054 0.00859 0.00913 1.80304 D5 0.84362 0.00024 -0.00164 0.00134 -0.00030 0.84333 D6 -2.43624 0.00059 -0.00052 0.00002 -0.00050 -2.43674 D7 2.17336 0.00013 -0.00143 0.00054 -0.00089 2.17247 D8 -1.10651 0.00048 -0.00031 -0.00078 -0.00109 -1.10759 D9 1.30289 0.00000 -0.00056 0.00574 0.00518 1.30807 D10 -1.79117 -0.00025 -0.00058 -0.00021 -0.00079 -1.79197 D11 -0.57939 0.00079 -0.00058 0.00916 0.00857 -0.57081 D12 2.60973 0.00054 -0.00061 0.00321 0.00260 2.61233 D13 0.84654 -0.00022 -0.00035 -0.00816 -0.00851 0.83803 D14 -2.42711 0.00006 0.00188 -0.01045 -0.00857 -2.43568 D15 2.15914 0.00024 -0.00064 -0.00432 -0.00497 2.15417 D16 -1.11451 0.00052 0.00159 -0.00661 -0.00502 -1.11953 D17 1.29526 0.00065 -0.00126 0.01517 0.01391 1.30917 D18 -1.78305 0.00067 -0.00085 0.00668 0.00583 -1.77722 D19 -0.57599 0.00147 -0.00102 0.01364 0.01262 -0.56338 D20 2.62888 0.00150 -0.00061 0.00515 0.00454 2.63342 D21 3.08235 0.00038 0.00098 -0.00136 -0.00038 3.08196 D22 -0.07595 0.00028 0.00078 -0.00248 -0.00170 -0.07764 D23 0.08094 -0.00002 -0.00018 -0.00001 -0.00019 0.08075 D24 -3.07735 -0.00012 -0.00038 -0.00112 -0.00150 -3.07885 D25 -3.07736 -0.00013 -0.00102 0.00219 0.00117 -3.07618 D26 -0.00913 0.00003 -0.00073 0.00190 0.00117 -0.00796 D27 -0.07115 0.00005 0.00006 0.00086 0.00093 -0.07023 D28 2.99707 0.00022 0.00036 0.00057 0.00092 2.99800 D29 3.11212 -0.00007 0.00022 -0.00019 0.00003 3.11215 D30 -0.03404 -0.00001 0.00020 -0.00090 -0.00070 -0.03474 D31 -0.01391 0.00005 0.00040 0.00085 0.00126 -0.01265 D32 3.12312 0.00011 0.00038 0.00014 0.00052 3.12365 D33 0.23949 0.00012 0.00317 0.00162 0.00479 0.24428 D34 2.28581 -0.00004 0.00322 0.00118 0.00440 2.29021 D35 -1.83264 0.00030 0.00319 0.00169 0.00488 -1.82776 D36 -2.91851 0.00001 0.00298 0.00051 0.00349 -2.91502 D37 -0.87219 -0.00015 0.00303 0.00007 0.00310 -0.86909 D38 1.29255 0.00019 0.00300 0.00059 0.00358 1.29613 D39 3.13747 -0.00001 0.00000 0.00076 0.00076 3.13823 D40 -0.02318 0.00004 -0.00009 0.00092 0.00083 -0.02235 D41 -0.00870 0.00005 -0.00002 0.00005 0.00003 -0.00867 D42 3.11383 0.00010 -0.00011 0.00022 0.00010 3.11393 D43 -3.10892 -0.00006 0.00005 -0.00154 -0.00149 -3.11042 D44 0.03344 -0.00002 -0.00003 -0.00001 -0.00004 0.03340 D45 0.01363 -0.00001 -0.00005 -0.00138 -0.00142 0.01221 D46 -3.12719 0.00003 -0.00012 0.00015 0.00003 -3.12716 D47 0.01382 -0.00004 0.00005 -0.00088 -0.00083 0.01299 D48 -3.05689 -0.00018 -0.00024 -0.00059 -0.00083 -3.05773 D49 -3.12700 0.00001 -0.00003 0.00066 0.00063 -3.12637 D50 0.08547 -0.00014 -0.00032 0.00095 0.00062 0.08610 D51 0.60418 -0.00010 0.00043 -0.00786 -0.00742 0.59675 D52 2.68490 -0.00023 0.00031 -0.00738 -0.00708 2.67782 D53 -1.44506 -0.00016 0.00025 -0.00755 -0.00730 -1.45236 D54 -2.61055 0.00002 0.00073 -0.00819 -0.00746 -2.61801 D55 -0.52983 -0.00011 0.00060 -0.00771 -0.00711 -0.53694 D56 1.62340 -0.00004 0.00055 -0.00788 -0.00733 1.61607 D57 -0.95395 0.00005 0.00035 -0.00604 -0.00569 -0.95964 D58 -3.04437 0.00013 0.00036 -0.00578 -0.00543 -3.04979 D59 1.15389 0.00010 0.00031 -0.00511 -0.00480 1.14909 D60 1.12163 -0.00004 0.00030 -0.00508 -0.00478 1.11685 D61 -0.96879 0.00005 0.00031 -0.00482 -0.00452 -0.97330 D62 -3.05372 0.00001 0.00026 -0.00416 -0.00389 -3.05761 D63 -3.12726 -0.00011 0.00036 -0.00634 -0.00598 -3.13325 D64 1.06551 -0.00003 0.00037 -0.00608 -0.00572 1.05979 D65 -1.01942 -0.00006 0.00032 -0.00542 -0.00509 -1.02452 D66 -1.13258 -0.00010 -0.00059 0.00691 0.00632 -1.12626 D67 3.05978 -0.00014 -0.00061 0.00707 0.00646 3.06625 D68 0.95604 -0.00007 -0.00066 0.00745 0.00679 0.96283 D69 3.07058 0.00003 -0.00059 0.00671 0.00612 3.07670 D70 0.97976 -0.00001 -0.00061 0.00687 0.00626 0.98602 D71 -1.12399 0.00006 -0.00066 0.00725 0.00659 -1.11739 D72 1.05946 0.00014 -0.00078 0.00934 0.00855 1.06801 D73 -1.03137 0.00009 -0.00080 0.00950 0.00870 -1.02267 D74 -3.13512 0.00017 -0.00085 0.00988 0.00903 -3.12609 D75 -0.92217 0.00007 0.00036 -0.00239 -0.00203 -0.92420 D76 -3.01458 0.00011 0.00044 -0.00300 -0.00256 -3.01715 D77 1.19912 0.00013 0.00053 -0.00269 -0.00216 1.19696 D78 1.17714 -0.00001 0.00026 -0.00138 -0.00112 1.17602 D79 -0.91527 0.00003 0.00033 -0.00199 -0.00166 -0.91693 D80 -2.98475 0.00005 0.00042 -0.00168 -0.00126 -2.98601 D81 -3.07071 -0.00010 0.00037 -0.00234 -0.00197 -3.07269 D82 1.12006 -0.00005 0.00044 -0.00295 -0.00251 1.11755 D83 -0.94942 -0.00003 0.00053 -0.00264 -0.00211 -0.95153 D84 -1.10125 -0.00010 0.00058 -0.00432 -0.00375 -1.10500 D85 3.09529 -0.00009 0.00064 -0.00448 -0.00384 3.09145 D86 0.99146 -0.00009 0.00056 -0.00442 -0.00385 0.98761 D87 3.12819 -0.00008 0.00046 -0.00455 -0.00409 3.12410 D88 1.04154 -0.00007 0.00053 -0.00471 -0.00418 1.03736 D89 -1.06228 -0.00007 0.00045 -0.00465 -0.00420 -1.06648 D90 1.10972 0.00014 0.00044 -0.00346 -0.00303 1.10669 D91 -0.97693 0.00016 0.00050 -0.00362 -0.00312 -0.98004 D92 -3.08075 0.00016 0.00042 -0.00355 -0.00313 -3.08388 D93 3.13014 -0.00031 0.00043 -0.00553 -0.00510 3.12504 D94 -0.00501 -0.00013 0.00042 -0.00474 -0.00431 -0.00932 D95 -0.06051 -0.00003 0.00045 0.00063 0.00107 -0.05944 D96 3.08753 0.00015 0.00044 0.00143 0.00186 3.08939 D97 -3.13564 0.00022 -0.00065 0.00597 0.00532 -3.13033 D98 -0.06227 0.00018 -0.00105 0.00425 0.00320 -0.05907 D99 0.05007 0.00001 -0.00068 0.00043 -0.00026 0.04982 D100 3.12344 -0.00003 -0.00108 -0.00130 -0.00238 3.12107 D101 -3.11813 0.00007 -0.00020 0.00049 0.00029 -3.11784 D102 0.03071 0.00005 0.00005 -0.00123 -0.00118 0.02954 D103 0.01752 -0.00010 -0.00019 -0.00025 -0.00044 0.01709 D104 -3.11682 -0.00012 0.00007 -0.00197 -0.00190 -3.11872 D105 -0.13247 -0.00018 -0.00196 0.00908 0.00712 -0.12535 D106 1.92612 -0.00035 -0.00191 0.00945 0.00754 1.93366 D107 -2.21001 -0.00015 -0.00227 0.01028 0.00801 -2.20200 D108 3.01542 -0.00001 -0.00197 0.00986 0.00789 3.02331 D109 -1.20917 -0.00018 -0.00192 0.01023 0.00831 -1.20086 D110 0.93788 0.00003 -0.00229 0.01107 0.00878 0.94666 D111 3.13953 0.00001 -0.00039 0.00257 0.00218 -3.14148 D112 0.01077 -0.00004 -0.00032 0.00079 0.00047 0.01124 D113 0.00526 -0.00002 -0.00013 0.00083 0.00070 0.00596 D114 -3.12351 -0.00007 -0.00006 -0.00095 -0.00101 -3.12451 D115 3.12477 0.00007 0.00051 -0.00084 -0.00033 3.12444 D116 -0.02192 0.00003 0.00008 0.00030 0.00038 -0.02154 D117 -0.00401 0.00002 0.00058 -0.00261 -0.00204 -0.00605 D118 3.13248 -0.00002 0.00015 -0.00148 -0.00133 3.13115 D119 -0.00897 -0.00001 0.00043 -0.00091 -0.00048 -0.00945 D120 -3.08524 0.00002 0.00081 0.00078 0.00159 -3.08365 D121 3.12753 -0.00005 0.00000 0.00022 0.00022 3.12775 D122 0.05126 -0.00002 0.00038 0.00191 0.00229 0.05355 D123 0.44298 0.00004 -0.00188 0.00988 0.00799 0.45097 D124 2.50324 0.00010 -0.00198 0.00977 0.00779 2.51103 D125 -1.59513 0.00014 -0.00168 0.00870 0.00702 -1.58811 D126 -2.76596 -0.00001 -0.00227 0.00816 0.00589 -2.76007 D127 -0.70570 0.00005 -0.00237 0.00805 0.00569 -0.70002 D128 1.47912 0.00009 -0.00207 0.00698 0.00492 1.48403 D129 -0.99932 0.00011 0.00022 -0.00262 -0.00240 -1.00172 D130 -3.09020 0.00014 0.00022 -0.00259 -0.00237 -3.09258 D131 1.10443 0.00013 0.00026 -0.00261 -0.00235 1.10207 D132 1.07083 -0.00005 0.00027 -0.00182 -0.00155 1.06927 D133 -1.02006 -0.00003 0.00027 -0.00180 -0.00152 -1.02158 D134 -3.10862 -0.00004 0.00031 -0.00181 -0.00150 -3.11012 D135 3.10631 -0.00011 0.00047 -0.00273 -0.00226 3.10405 D136 1.01542 -0.00009 0.00047 -0.00270 -0.00223 1.01319 D137 -1.07314 -0.00010 0.00050 -0.00271 -0.00221 -1.07535 D138 -1.15817 0.00001 -0.00037 0.00402 0.00365 -1.15452 D139 3.04619 0.00000 -0.00028 0.00392 0.00364 3.04983 D140 0.95173 0.00002 -0.00034 0.00412 0.00378 0.95551 D141 3.03798 0.00000 -0.00060 0.00447 0.00387 3.04185 D142 0.95916 -0.00001 -0.00051 0.00437 0.00386 0.96302 D143 -1.13530 0.00000 -0.00057 0.00457 0.00400 -1.13130 D144 1.00427 0.00000 -0.00070 0.00502 0.00432 1.00859 D145 -1.07455 -0.00001 -0.00061 0.00493 0.00432 -1.07024 D146 3.11417 0.00001 -0.00067 0.00513 0.00446 3.11863 D147 -0.91918 0.00002 0.00078 -0.00565 -0.00488 -0.92406 D148 -3.00290 0.00001 0.00089 -0.00590 -0.00500 -3.00790 D149 1.20133 0.00002 0.00094 -0.00554 -0.00460 1.19674 D150 1.16148 0.00003 0.00079 -0.00584 -0.00505 1.15643 D151 -0.92224 0.00003 0.00090 -0.00608 -0.00517 -0.92742 D152 -3.00119 0.00004 0.00095 -0.00572 -0.00477 -3.00597 D153 -3.08898 0.00002 0.00053 -0.00529 -0.00476 -3.09374 D154 1.11048 0.00002 0.00065 -0.00554 -0.00488 1.10559 D155 -0.96847 0.00002 0.00070 -0.00518 -0.00448 -0.97295 D156 -1.08665 -0.00008 -0.00154 0.01096 0.00942 -1.07723 D157 3.10536 -0.00010 -0.00157 0.01137 0.00980 3.11516 D158 1.01023 -0.00011 -0.00156 0.01117 0.00961 1.01984 D159 -3.13444 0.00006 -0.00149 0.01076 0.00927 -3.12517 D160 1.05757 0.00003 -0.00151 0.01117 0.00966 1.06723 D161 -1.03756 0.00002 -0.00151 0.01097 0.00947 -1.02809 D162 1.12866 0.00007 -0.00127 0.01114 0.00986 1.13852 D163 -0.96252 0.00005 -0.00130 0.01154 0.01025 -0.95227 D164 -3.05764 0.00003 -0.00129 0.01134 0.01005 -3.04759 D165 3.08877 0.00038 0.00203 -0.00352 -0.00150 3.08727 D166 -0.07463 0.00032 0.00194 -0.00648 -0.00453 -0.07916 D167 0.08121 -0.00005 -0.00026 -0.00117 -0.00143 0.07978 D168 -3.08219 -0.00012 -0.00035 -0.00412 -0.00447 -3.08665 D169 -3.08348 -0.00010 -0.00256 0.00594 0.00338 -3.08010 D170 -0.01378 0.00002 -0.00131 0.00546 0.00415 -0.00962 D171 -0.07115 -0.00003 -0.00036 0.00369 0.00333 -0.06782 D172 2.99856 0.00009 0.00089 0.00321 0.00410 3.00266 D173 3.11102 -0.00002 0.00008 -0.00027 -0.00020 3.11082 D174 -0.03442 0.00010 0.00054 -0.00209 -0.00155 -0.03597 D175 -0.01028 0.00006 0.00014 0.00252 0.00266 -0.00762 D176 3.12746 0.00019 0.00061 0.00070 0.00131 3.12877 D177 0.23487 0.00004 0.00217 0.00864 0.01081 0.24568 D178 2.28102 -0.00003 0.00227 0.00789 0.01015 2.29117 D179 -1.83597 0.00011 0.00198 0.00997 0.01195 -1.82402 D180 -2.92814 -0.00003 0.00210 0.00571 0.00781 -2.92033 D181 -0.88199 -0.00010 0.00219 0.00496 0.00715 -0.87484 D182 1.28420 0.00004 0.00190 0.00705 0.00895 1.29315 D183 3.13674 -0.00006 -0.00006 0.00090 0.00084 3.13758 D184 -0.02295 -0.00003 -0.00018 0.00277 0.00260 -0.02036 D185 -0.00872 0.00007 0.00041 -0.00092 -0.00051 -0.00923 D186 3.11478 0.00010 0.00029 0.00095 0.00124 3.11602 D187 -3.10993 -0.00001 -0.00025 -0.00146 -0.00172 -3.11164 D188 0.03352 -0.00009 -0.00048 -0.00013 -0.00061 0.03291 D189 0.01359 0.00002 -0.00037 0.00040 0.00003 0.01362 D190 -3.12615 -0.00006 -0.00060 0.00173 0.00113 -3.12501 D191 0.01360 0.00011 0.00074 -0.00307 -0.00233 0.01128 D192 -3.05842 -0.00003 -0.00048 -0.00267 -0.00315 -3.06156 D193 -3.12613 0.00003 0.00052 -0.00173 -0.00121 -3.12734 D194 0.08504 -0.00011 -0.00071 -0.00133 -0.00203 0.08300 D195 0.62798 -0.00018 -0.00386 -0.02309 -0.02695 0.60102 D196 2.70999 -0.00042 -0.00409 -0.02475 -0.02884 2.68115 D197 -1.42080 -0.00042 -0.00453 -0.02203 -0.02656 -1.44736 D198 -2.58536 -0.00008 -0.00261 -0.02356 -0.02617 -2.61153 D199 -0.50334 -0.00032 -0.00284 -0.02522 -0.02806 -0.53140 D200 1.64905 -0.00032 -0.00328 -0.02250 -0.02578 1.62327 D201 -0.95311 0.00006 0.00019 -0.00255 -0.00236 -0.95548 D202 -3.04218 0.00011 0.00018 -0.00222 -0.00204 -3.04421 D203 1.15465 0.00011 0.00017 -0.00189 -0.00172 1.15293 D204 1.12348 -0.00005 0.00019 -0.00185 -0.00166 1.12182 D205 -0.96558 0.00000 0.00018 -0.00152 -0.00133 -0.96691 D206 -3.05194 0.00000 0.00017 -0.00119 -0.00102 -3.05295 D207 -3.12676 -0.00009 0.00034 -0.00347 -0.00313 -3.12989 D208 1.06736 -0.00004 0.00033 -0.00314 -0.00281 1.06455 D209 -1.01900 -0.00004 0.00032 -0.00281 -0.00249 -1.02149 D210 -1.13513 -0.00011 -0.00031 0.00745 0.00714 -1.12798 D211 3.05685 -0.00011 -0.00029 0.00727 0.00698 3.06384 D212 0.95418 -0.00008 -0.00049 0.00880 0.00831 0.96249 D213 3.06741 0.00004 -0.00043 0.00787 0.00744 3.07485 D214 0.97621 0.00003 -0.00041 0.00770 0.00728 0.98349 D215 -1.12646 0.00007 -0.00061 0.00922 0.00861 -1.11786 D216 1.05688 0.00013 -0.00061 0.01019 0.00958 1.06646 D217 -1.03433 0.00012 -0.00059 0.01001 0.00942 -1.02491 D218 -3.13700 0.00015 -0.00079 0.01154 0.01074 -3.12626 D219 -0.91521 0.00002 -0.00056 0.00195 0.00139 -0.91382 D220 -3.00876 0.00007 -0.00063 0.00301 0.00239 -3.00637 D221 1.20646 0.00001 -0.00064 0.00342 0.00279 1.20925 D222 1.18373 -0.00010 -0.00067 0.00135 0.00068 1.18441 D223 -0.90981 -0.00005 -0.00074 0.00241 0.00167 -0.90815 D224 -2.97778 -0.00011 -0.00076 0.00282 0.00207 -2.97571 D225 -3.06465 0.00001 -0.00049 0.00112 0.00063 -3.06403 D226 1.12499 0.00006 -0.00056 0.00218 0.00162 1.12661 D227 -0.94298 0.00000 -0.00058 0.00260 0.00202 -0.94096 D228 -1.10775 0.00004 0.00135 -0.00963 -0.00827 -1.11603 D229 3.08930 0.00008 0.00164 -0.01074 -0.00910 3.08020 D230 0.98562 0.00002 0.00148 -0.01041 -0.00894 0.97669 D231 3.12322 -0.00009 0.00079 -0.00849 -0.00770 3.11551 D232 1.03709 -0.00005 0.00108 -0.00961 -0.00853 1.02856 D233 -1.06659 -0.00011 0.00091 -0.00928 -0.00837 -1.07496 D234 1.10452 0.00006 0.00084 -0.00696 -0.00612 1.09840 D235 -0.98161 0.00010 0.00112 -0.00807 -0.00695 -0.98856 D236 -3.08529 0.00004 0.00096 -0.00775 -0.00679 -3.09207 D237 -3.13741 0.00016 0.00080 -0.01247 -0.01166 3.13411 D238 0.01952 0.00037 0.00091 -0.01726 -0.01635 0.00318 D239 -0.06117 0.00014 0.00038 -0.00366 -0.00329 -0.06446 D240 3.09577 0.00035 0.00048 -0.00845 -0.00797 3.08780 D241 3.13063 -0.00020 -0.00033 0.00897 0.00865 3.13927 D242 -0.07903 -0.00002 -0.00044 0.00959 0.00914 -0.06989 D243 0.04764 -0.00018 0.00004 0.00113 0.00117 0.04881 D244 3.12116 0.00001 -0.00007 0.00174 0.00167 3.12283 D245 -3.11555 0.00004 -0.00041 0.00416 0.00374 -3.11180 D246 0.03438 -0.00002 -0.00046 0.00305 0.00259 0.03697 D247 0.01188 -0.00016 -0.00051 0.00859 0.00808 0.01996 D248 -3.12138 -0.00022 -0.00056 0.00749 0.00693 -3.11445 D249 -0.15531 0.00001 0.00080 0.02560 0.02640 -0.12890 D250 1.90075 -0.00004 0.00073 0.02811 0.02883 1.92958 D251 -2.23234 -0.00011 0.00066 0.02842 0.02907 -2.20326 D252 3.00128 0.00022 0.00090 0.02092 0.02183 3.02310 D253 -1.22586 0.00017 0.00083 0.02343 0.02426 -1.20160 D254 0.92425 0.00010 0.00076 0.02374 0.02450 0.94874 D255 3.13405 0.00005 0.00010 0.00041 0.00051 3.13457 D256 0.00730 -0.00006 0.00011 0.00024 0.00035 0.00764 D257 0.00087 -0.00001 0.00005 -0.00070 -0.00065 0.00023 D258 -3.12588 -0.00012 0.00007 -0.00088 -0.00082 -3.12670 D259 3.12222 0.00009 0.00050 -0.00492 -0.00442 3.11780 D260 -0.02166 0.00001 0.00033 -0.00292 -0.00259 -0.02425 D261 -0.00456 -0.00002 0.00051 -0.00510 -0.00459 -0.00915 D262 3.13475 -0.00010 0.00034 -0.00310 -0.00276 3.13199 D263 -0.00634 0.00010 -0.00040 0.00220 0.00180 -0.00454 D264 -3.08254 -0.00008 -0.00031 0.00177 0.00146 -3.08108 D265 3.13297 0.00003 -0.00057 0.00420 0.00363 3.13660 D266 0.05677 -0.00016 -0.00048 0.00376 0.00328 0.06005 D267 0.49315 -0.00028 0.00349 -0.01446 -0.01097 0.48217 D268 2.55383 -0.00042 0.00344 -0.01480 -0.01136 2.54247 D269 -1.54255 -0.00045 0.00360 -0.01575 -0.01216 -1.55471 D270 -2.71578 -0.00010 0.00339 -0.01394 -0.01055 -2.72633 D271 -0.65510 -0.00024 0.00334 -0.01427 -0.01094 -0.66603 D272 1.53171 -0.00026 0.00349 -0.01523 -0.01173 1.51997 D273 -0.99225 0.00015 0.00080 -0.00258 -0.00178 -0.99403 D274 -3.08305 0.00009 0.00062 -0.00167 -0.00106 -3.08410 D275 1.11017 0.00015 0.00062 -0.00081 -0.00019 1.10999 D276 1.07433 0.00003 0.00077 -0.00069 0.00008 1.07440 D277 -1.01646 -0.00002 0.00058 0.00021 0.00080 -1.01567 D278 -3.10643 0.00003 0.00059 0.00108 0.00167 -3.10476 D279 3.10995 -0.00008 0.00068 -0.00060 0.00008 3.11002 D280 1.01915 -0.00013 0.00050 0.00030 0.00080 1.01995 D281 -1.07081 -0.00008 0.00050 0.00117 0.00167 -1.06914 D282 -1.14720 0.00000 0.00033 -0.00314 -0.00281 -1.15001 D283 3.05612 0.00003 0.00045 -0.00386 -0.00342 3.05271 D284 0.96346 0.00002 0.00050 -0.00435 -0.00385 0.95960 D285 3.04930 -0.00009 0.00010 -0.00021 -0.00011 3.04919 D286 0.96943 -0.00006 0.00022 -0.00094 -0.00072 0.96872 D287 -1.12323 -0.00007 0.00028 -0.00143 -0.00115 -1.12439 D288 1.01409 -0.00001 0.00013 -0.00071 -0.00058 1.01351 D289 -1.06577 0.00002 0.00026 -0.00143 -0.00118 -1.06695 D290 3.12474 0.00001 0.00031 -0.00192 -0.00162 3.12313 D291 -0.90993 0.00015 0.00059 -0.00451 -0.00392 -0.91385 D292 -2.99251 0.00016 0.00061 -0.00462 -0.00401 -2.99652 D293 1.21182 0.00015 0.00060 -0.00404 -0.00344 1.20838 D294 1.17206 -0.00008 0.00064 -0.00477 -0.00413 1.16793 D295 -0.91052 -0.00006 0.00066 -0.00488 -0.00422 -0.91474 D296 -2.98938 -0.00007 0.00065 -0.00431 -0.00365 -2.99303 D297 -3.07944 -0.00011 0.00055 -0.00458 -0.00402 -3.08347 D298 1.12116 -0.00009 0.00057 -0.00469 -0.00412 1.11705 D299 -0.95770 -0.00010 0.00057 -0.00412 -0.00355 -0.96125 D300 -1.09426 0.00004 -0.00002 -0.00177 -0.00179 -1.09605 D301 3.09737 0.00006 -0.00010 -0.00120 -0.00130 3.09607 D302 1.00277 0.00005 -0.00001 -0.00175 -0.00176 1.00100 D303 -3.13995 -0.00003 -0.00011 -0.00181 -0.00193 3.14131 D304 1.05168 -0.00001 -0.00019 -0.00124 -0.00143 1.05025 D305 -1.04292 -0.00002 -0.00011 -0.00179 -0.00189 -1.04482 D306 1.12504 -0.00002 -0.00013 -0.00064 -0.00077 1.12427 D307 -0.96652 -0.00001 -0.00020 -0.00007 -0.00027 -0.96679 D308 -3.06112 -0.00001 -0.00012 -0.00061 -0.00073 -3.06186 Item Value Threshold Converged? Maximum Force 0.002427 0.000450 NO RMS Force 0.000255 0.000300 YES Maximum Displacement 0.101101 0.001800 NO RMS Displacement 0.020314 0.001200 NO Predicted change in Energy=-7.281769D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 22:19:02 2017, MaxMem= 2147483648 cpu: 119.3 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 5.99D-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 0.006688 -0.022550 -1.091882 2 33 0 -1.870681 -0.124397 0.874913 3 33 0 1.873683 0.122391 0.880165 4 6 0 -3.576634 -0.942002 0.198138 5 6 0 -3.579902 -2.155288 -0.537382 6 6 0 -4.809421 -2.714602 -0.921039 7 1 0 -4.814145 -3.630053 -1.508824 8 6 0 -6.016773 -2.127389 -0.560759 9 1 0 -6.960035 -2.574443 -0.870502 10 6 0 -6.010289 -0.973450 0.220050 11 1 0 -6.957293 -0.534832 0.523523 12 6 0 -4.810989 -0.369070 0.617373 13 6 0 -2.313548 -2.895498 -0.966787 14 1 0 -1.461368 -2.487823 -0.413593 15 6 0 -2.352473 -4.399349 -0.630511 16 1 0 -2.551534 -4.560219 0.436280 17 1 0 -1.383328 -4.850268 -0.877068 18 1 0 -3.127239 -4.922800 -1.206081 19 6 0 -2.044277 -2.697697 -2.473272 20 1 0 -2.850683 -3.155819 -3.063247 21 1 0 -1.092718 -3.168173 -2.757772 22 1 0 -1.995868 -1.634352 -2.737673 23 6 0 -4.870344 0.830884 1.565703 24 1 0 -4.012324 1.480441 1.358773 25 6 0 -6.127535 1.710350 1.431549 26 1 0 -6.295186 2.036551 0.397584 27 1 0 -6.009608 2.603073 2.059195 28 1 0 -7.028367 1.183616 1.774712 29 6 0 -4.748875 0.326220 3.021689 30 1 0 -5.607426 -0.315247 3.264552 31 1 0 -4.737063 1.171722 3.724032 32 1 0 -3.830219 -0.255613 3.161717 33 6 0 -1.861374 1.774177 0.111589 34 6 0 -2.413781 2.170306 -1.147682 35 6 0 -2.347455 3.522127 -1.526744 36 1 0 -2.789241 3.820394 -2.475238 37 6 0 -1.730052 4.473572 -0.726955 38 1 0 -1.690913 5.515256 -1.041190 39 6 0 -1.147449 4.082178 0.478103 40 1 0 -0.650736 4.826499 1.094509 41 6 0 -1.192991 2.754419 0.912803 42 6 0 -3.093116 1.219777 -2.130804 43 1 0 -2.967023 0.196791 -1.770041 44 6 0 -4.606642 1.497872 -2.213753 45 1 0 -5.077930 1.414079 -1.232250 46 1 0 -5.087070 0.774495 -2.885851 47 1 0 -4.785986 2.509427 -2.604359 48 6 0 -2.478283 1.295430 -3.544659 49 1 0 -2.660517 2.273716 -4.008835 50 1 0 -2.936379 0.529952 -4.185500 51 1 0 -1.394283 1.124853 -3.520376 52 6 0 -0.598364 2.423937 2.279754 53 1 0 -0.357683 1.356542 2.299844 54 6 0 0.712615 3.165185 2.592570 55 1 0 1.450735 3.026303 1.794192 56 1 0 1.137029 2.769058 3.523959 57 1 0 0.553666 4.243161 2.731935 58 6 0 -1.653704 2.680712 3.374952 59 1 0 -1.942190 3.741376 3.383760 60 1 0 -1.250356 2.421872 4.364042 61 1 0 -2.551080 2.076749 3.198819 62 6 0 3.569086 0.954946 0.196463 63 6 0 3.559093 2.156062 -0.557736 64 6 0 4.782685 2.722363 -0.950381 65 1 0 4.777540 3.627798 -1.553541 66 6 0 5.996112 2.154613 -0.579956 67 1 0 6.934400 2.606595 -0.897519 68 6 0 6.002203 1.012365 0.218256 69 1 0 6.954052 0.588935 0.528199 70 6 0 4.809459 0.400762 0.623638 71 6 0 2.284453 2.871411 -1.005860 72 1 0 1.434183 2.462334 -0.450876 73 6 0 2.302538 4.380591 -0.693441 74 1 0 2.498426 4.559623 0.370999 75 1 0 1.327228 4.814391 -0.946352 76 1 0 3.070813 4.905290 -1.276364 77 6 0 2.024457 2.641525 -2.508973 78 1 0 2.825333 3.099932 -3.105967 79 1 0 1.066729 3.092046 -2.804231 80 1 0 1.991833 1.572265 -2.752442 81 6 0 4.880407 -0.787441 1.586002 82 1 0 4.031310 -1.449399 1.380676 83 6 0 6.147949 -1.653701 1.469266 84 1 0 6.331460 -1.982639 0.438972 85 1 0 6.030976 -2.544914 2.099261 86 1 0 7.039267 -1.117357 1.821857 87 6 0 4.744093 -0.268088 3.035769 88 1 0 5.598055 0.378939 3.279685 89 1 0 4.728773 -1.106384 3.746580 90 1 0 3.822056 0.311844 3.161834 91 6 0 1.872327 -1.778891 0.119374 92 6 0 2.427784 -2.177274 -1.138213 93 6 0 2.356486 -3.528262 -1.519133 94 1 0 2.805581 -3.828734 -2.463367 95 6 0 1.723881 -4.475648 -0.727363 96 1 0 1.675384 -5.515579 -1.046102 97 6 0 1.134153 -4.081780 0.473726 98 1 0 0.620667 -4.823168 1.079331 99 6 0 1.189896 -2.756433 0.914486 100 6 0 3.119096 -1.229700 -2.114772 101 1 0 2.994786 -0.207485 -1.752033 102 6 0 4.631475 -1.517203 -2.184816 103 1 0 5.092368 -1.444363 -1.197446 104 1 0 5.122950 -0.790810 -2.845484 105 1 0 4.809359 -2.526437 -2.582079 106 6 0 2.513140 -1.297198 -3.531909 107 1 0 2.686338 -2.276231 -3.997615 108 1 0 2.983042 -0.535098 -4.168212 109 1 0 1.430877 -1.114618 -3.511909 110 6 0 0.590121 -2.418842 2.278607 111 1 0 0.330151 -1.355550 2.284975 112 6 0 -0.707018 -3.176093 2.609468 113 1 0 -1.446381 -3.069489 1.807176 114 1 0 -1.139482 -2.764279 3.530281 115 1 0 -0.529905 -4.247201 2.776818 116 6 0 1.655513 -2.640743 3.372218 117 1 0 1.950674 -3.699064 3.405738 118 1 0 1.258335 -2.358934 4.357525 119 1 0 2.547306 -2.035693 3.173306 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762671 0.0448097 0.0389592 Leave Link 202 at Wed Mar 8 22:19:03 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9619.0749633992 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= -0.3532526127 Hartrees. Nuclear repulsion after empirical dispersion term = 9618.7217107865 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 22:19:03 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135811 LenP2D= 282260. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.94D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.09D-06 EigRej= 9.92D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.6846098719 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= 1543 1547 1549 1553 1553 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 22:28:32 2017, MaxMem= 2147483648 cpu: 3114.2 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 22:28:32 2017, MaxMem= 2147483648 cpu: 2.5 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000190 0.000257 -0.002098 Ang= 0.24 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.79010102894 Leave Link 401 at Wed Mar 8 22:29:18 2017, MaxMem= 2147483648 cpu: 258.3 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.65909748278 DIIS: error= 4.74D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65909748278 IErMin= 1 ErrMin= 4.74D-04 ErrMax= 4.74D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.29D-04 BMatP= 9.29D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.74D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.446 Goal= None Shift= 0.000 RMSDP=4.46D-05 MaxDP=6.23D-03 OVMax= 5.40D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.46D-05 CP: 1.00D+00 E= -6346.66060810388 Delta-E= -0.001510621103 Rises=F Damp=F DIIS: error= 5.98D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66060810388 IErMin= 2 ErrMin= 5.98D-05 ErrMax= 5.98D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.66D-05 BMatP= 9.29D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.181D-01 0.982D+00 Coeff: 0.181D-01 0.982D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.37D-05 MaxDP=1.77D-03 DE=-1.51D-03 OVMax= 4.62D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.35D-05 CP: 1.00D+00 9.44D-01 E= -6346.66048296011 Delta-E= 0.000125143773 Rises=F Damp=F DIIS: error= 1.99D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66060810388 IErMin= 2 ErrMin= 5.98D-05 ErrMax= 1.99D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.22D-04 BMatP= 1.66D-05 IDIUse=3 WtCom= 4.15D-01 WtEn= 5.85D-01 Coeff-Com: -0.149D-02 0.739D+00 0.263D+00 Coeff-En: 0.000D+00 0.818D+00 0.182D+00 Coeff: -0.617D-03 0.785D+00 0.216D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=7.83D-06 MaxDP=1.07D-03 DE= 1.25D-04 OVMax= 2.81D-03 Cycle 4 Pass 0 IDiag 1: RMSU= 2.53D-06 CP: 1.00D+00 9.73D-01 4.58D-01 E= -6346.66062418027 Delta-E= -0.000141220165 Rises=F Damp=F DIIS: error= 2.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66062418027 IErMin= 4 ErrMin= 2.07D-05 ErrMax= 2.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-06 BMatP= 1.66D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.177D-02 0.411D+00 0.760D-01 0.515D+00 Coeff: -0.177D-02 0.411D+00 0.760D-01 0.515D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=2.20D-04 DE=-1.41D-04 OVMax= 6.16D-04 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 5 Pass 1 IDiag 1: E= -6346.66154846454 Delta-E= -0.000924284264 Rises=F Damp=F DIIS: error= 3.96D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66154846454 IErMin= 1 ErrMin= 3.96D-05 ErrMax= 3.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.88D-06 BMatP= 8.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.08D-06 MaxDP=2.20D-04 DE=-9.24D-04 OVMax= 1.45D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 2.34D-05 CP: 1.00D+00 E= -6346.66155473667 Delta-E= -0.000006272132 Rises=F Damp=F DIIS: error= 3.26D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66155473667 IErMin= 2 ErrMin= 3.26D-05 ErrMax= 3.26D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.50D-06 BMatP= 8.88D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.315D+00 0.685D+00 Coeff: 0.315D+00 0.685D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=6.63D-04 DE=-6.27D-06 OVMax= 1.16D-03 Cycle 7 Pass 1 IDiag 1: RMSU= 3.77D-06 CP: 1.00D+00 9.82D-01 E= -6346.66154663065 Delta-E= 0.000008106015 Rises=F Damp=F DIIS: error= 6.60D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66155473667 IErMin= 2 ErrMin= 3.26D-05 ErrMax= 6.60D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 3.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.138D-01 0.631D+00 0.355D+00 Coeff: 0.138D-01 0.631D+00 0.355D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.47D-06 MaxDP=3.23D-04 DE= 8.11D-06 OVMax= 8.11D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 1.75D-06 CP: 1.00D+00 9.90D-01 5.39D-01 E= -6346.66155826854 Delta-E= -0.000011637887 Rises=F Damp=F DIIS: error= 1.07D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66155826854 IErMin= 4 ErrMin= 1.07D-05 ErrMax= 1.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.51D-07 BMatP= 3.50D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.567D-02 0.410D+00 0.252D+00 0.343D+00 Coeff: -0.567D-02 0.410D+00 0.252D+00 0.343D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=7.71D-07 MaxDP=1.36D-04 DE=-1.16D-05 OVMax= 2.89D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 4.50D-07 CP: 1.00D+00 9.93D-01 5.45D-01 6.46D-01 E= -6346.66155878156 Delta-E= -0.000000513020 Rises=F Damp=F DIIS: error= 2.33D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66155878156 IErMin= 5 ErrMin= 2.33D-06 ErrMax= 2.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.76D-08 BMatP= 4.51D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.436D-02 0.188D+00 0.118D+00 0.204D+00 0.495D+00 Coeff: -0.436D-02 0.188D+00 0.118D+00 0.204D+00 0.495D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.60D-07 MaxDP=7.23D-05 DE=-5.13D-07 OVMax= 6.33D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 1.52D-07 CP: 1.00D+00 9.96D-01 5.15D-01 5.97D-01 6.94D-01 E= -6346.66155879833 Delta-E= -0.000000016773 Rises=F Damp=F DIIS: error= 1.28D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.66155879833 IErMin= 6 ErrMin= 1.28D-06 ErrMax= 1.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.09D-09 BMatP= 1.76D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.236D-02 0.809D-01 0.510D-01 0.986D-01 0.357D+00 0.415D+00 Coeff: -0.236D-02 0.809D-01 0.510D-01 0.986D-01 0.357D+00 0.415D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=6.21D-08 MaxDP=1.05D-05 DE=-1.68D-08 OVMax= 3.03D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 4.96D-08 CP: 1.00D+00 9.97D-01 5.13D-01 5.88D-01 7.05D-01 CP: 8.02D-01 E= -6346.66155880342 Delta-E= -0.000000005091 Rises=F Damp=F DIIS: error= 5.81D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66155880342 IErMin= 7 ErrMin= 5.81D-07 ErrMax= 5.81D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.75D-10 BMatP= 5.09D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.102D-02 0.272D-01 0.173D-01 0.371D-01 0.175D+00 0.306D+00 Coeff-Com: 0.438D+00 Coeff: -0.102D-02 0.272D-01 0.173D-01 0.371D-01 0.175D+00 0.306D+00 Coeff: 0.438D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.72D-08 MaxDP=3.24D-06 DE=-5.09D-09 OVMax= 1.11D-05 Cycle 12 Pass 1 IDiag 1: RMSU= 1.95D-08 CP: 1.00D+00 9.97D-01 5.15D-01 5.88D-01 7.10D-01 CP: 7.77D-01 6.49D-01 E= -6346.66155880403 Delta-E= -0.000000000604 Rises=F Damp=F DIIS: error= 1.70D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.66155880403 IErMin= 8 ErrMin= 1.70D-07 ErrMax= 1.70D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.66D-11 BMatP= 8.75D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.375D-03 0.839D-02 0.543D-02 0.131D-01 0.736D-01 0.151D+00 Coeff-Com: 0.289D+00 0.460D+00 Coeff: -0.375D-03 0.839D-02 0.543D-02 0.131D-01 0.736D-01 0.151D+00 Coeff: 0.289D+00 0.460D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=9.34D-09 MaxDP=1.52D-06 DE=-6.04D-10 OVMax= 2.95D-06 Cycle 13 Pass 1 IDiag 1: RMSU= 6.75D-09 CP: 1.00D+00 9.97D-01 5.15D-01 5.90D-01 7.08D-01 CP: 7.72D-01 6.77D-01 7.26D-01 E= -6346.66155880346 Delta-E= 0.000000000564 Rises=F Damp=F DIIS: error= 5.31D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -6346.66155880403 IErMin= 9 ErrMin= 5.31D-08 ErrMax= 5.31D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.31D-11 BMatP= 8.66D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03 0.182D-02 0.122D-02 0.366D-02 0.246D-01 0.575D-01 Coeff-Com: 0.130D+00 0.312D+00 0.469D+00 Coeff: -0.111D-03 0.182D-02 0.122D-02 0.366D-02 0.246D-01 0.575D-01 Coeff: 0.130D+00 0.312D+00 0.469D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.36D-09 MaxDP=5.64D-07 DE= 5.64D-10 OVMax= 1.20D-06 SCF Done: E(RB97D) = -6346.66155880 A.U. after 13 cycles NFock= 13 Conv=0.34D-08 -V/T= 2.0026 KE= 6.329903831781D+03 PE=-3.427998166932D+04 EE= 1.198469456795D+04 Leave Link 502 at Wed Mar 8 22:40:06 2017, MaxMem= 2147483648 cpu: 3614.4 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135811 LenP2D= 282260. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 22:40:16 2017, MaxMem= 2147483648 cpu: 56.8 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 22:40:16 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 22:41:58 2017, MaxMem= 2147483648 cpu: 571.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 2.12239320D-02-1.61378850D-02-5.13455789D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000438755 0.000040438 0.000443403 2 33 0.000079363 -0.000080127 -0.000158613 3 33 -0.000116277 -0.000198902 0.000095821 4 6 0.000173564 -0.000036264 0.000167765 5 6 0.000024992 0.000176873 0.000495848 6 6 0.000231779 -0.000025954 -0.000014344 7 1 0.000089549 -0.000203056 -0.000155396 8 6 -0.000034321 -0.000097794 -0.000076270 9 1 -0.000064858 -0.000162568 -0.000021080 10 6 -0.000229148 0.000083544 -0.000099565 11 1 -0.000224484 -0.000054438 0.000128232 12 6 0.000184743 0.000404013 -0.000361956 13 6 0.000214129 0.000012059 -0.000569346 14 1 -0.000075198 -0.000071545 -0.000131065 15 6 -0.000156727 -0.000297926 0.000115380 16 1 -0.000044971 0.000111248 -0.000035367 17 1 0.000144118 0.000118119 0.000075061 18 1 0.000024957 0.000090929 -0.000052420 19 6 0.000041469 -0.000188431 0.000032437 20 1 0.000014243 0.000086628 0.000036501 21 1 0.000028466 0.000032475 0.000133899 22 1 -0.000235562 0.000171837 -0.000015926 23 6 -0.000181403 0.000107604 -0.000024882 24 1 -0.000147917 -0.000141964 0.000120848 25 6 -0.000083010 -0.000078404 0.000013096 26 1 0.000171185 0.000068829 0.000010254 27 1 -0.000036200 0.000066663 0.000018337 28 1 0.000003100 0.000169480 0.000084106 29 6 0.000004522 0.000097317 0.000009877 30 1 0.000026111 0.000023142 0.000010405 31 1 -0.000029519 -0.000002429 -0.000091482 32 1 0.000042020 -0.000004017 -0.000088421 33 6 -0.000263908 0.000010960 -0.000161277 34 6 0.000396571 -0.000131948 0.000454008 35 6 -0.000094372 -0.000164430 0.000057709 36 1 -0.000110029 -0.000024324 -0.000190050 37 6 -0.000142667 0.000127948 -0.000171974 38 1 -0.000045281 0.000129661 -0.000179077 39 6 0.000058952 0.000026104 -0.000065661 40 1 -0.000138390 0.000190985 0.000048748 41 6 0.000191608 -0.000656470 0.000097672 42 6 0.000204170 -0.000079330 -0.000148218 43 1 0.000072243 0.000213099 -0.000087002 44 6 -0.000084887 -0.000045994 -0.000144672 45 1 0.000093955 0.000046200 0.000385943 46 1 0.000079362 0.000045470 -0.000043777 47 1 -0.000017297 -0.000065489 0.000038777 48 6 0.000035916 -0.000126029 -0.000167546 49 1 -0.000010849 0.000059529 0.000088657 50 1 0.000026507 -0.000031866 0.000023599 51 1 -0.000047947 -0.000026634 0.000025571 52 6 0.000238332 0.000233092 0.000234484 53 1 -0.000017430 -0.000014199 0.000062495 54 6 0.000069158 0.000274561 -0.000023030 55 1 0.000012842 -0.000130242 -0.000125052 56 1 0.000070946 -0.000004002 0.000031958 57 1 0.000089901 -0.000024609 0.000107623 58 6 -0.000035188 0.000118772 0.000102973 59 1 0.000041186 -0.000033629 0.000048460 60 1 0.000083391 -0.000005229 -0.000071456 61 1 -0.000063656 -0.000193787 -0.000180187 62 6 0.000262751 -0.000191612 0.000104273 63 6 -0.000298232 -0.000169533 0.000117900 64 6 -0.000372770 0.000160049 0.000003850 65 1 -0.000079842 0.000032728 -0.000220623 66 6 0.000125560 -0.000040834 -0.000088681 67 1 0.000074250 0.000157365 -0.000070424 68 6 0.000223977 -0.000083780 -0.000090890 69 1 0.000281097 0.000036586 0.000218315 70 6 0.000129117 -0.000461617 -0.000073266 71 6 0.000043814 -0.000102598 -0.000067530 72 1 0.000147675 0.000092971 0.000153604 73 6 -0.000003188 0.000220079 -0.000114475 74 1 0.000050855 -0.000103248 0.000043496 75 1 -0.000069287 -0.000068709 0.000024019 76 1 0.000011435 -0.000022496 -0.000047561 77 6 -0.000080217 0.000041409 -0.000167386 78 1 0.000016360 0.000025885 0.000063457 79 1 -0.000037714 0.000072865 0.000009045 80 1 0.000048937 0.000167339 -0.000043230 81 6 -0.000294659 -0.000039879 -0.000045402 82 1 0.000041223 0.000102677 0.000012400 83 6 0.000181141 0.000060557 0.000130376 84 1 -0.000182577 -0.000050163 -0.000019562 85 1 0.000092405 -0.000026552 0.000055510 86 1 -0.000064208 0.000092593 -0.000063072 87 6 -0.000084141 -0.000240640 0.000090243 88 1 -0.000022108 0.000026450 -0.000041363 89 1 0.000095177 -0.000025265 -0.000052227 90 1 0.000031656 -0.000067699 0.000025264 91 6 -0.000300234 -0.000463539 0.000055617 92 6 0.000105911 0.000526344 0.000481358 93 6 0.000160240 0.000185851 -0.000173934 94 1 0.000046520 -0.000119825 -0.000298781 95 6 -0.000063310 -0.000276883 0.000071424 96 1 0.000122917 -0.000150190 0.000037257 97 6 -0.000346433 -0.000224102 0.000143778 98 1 0.000062365 -0.000023873 0.000534889 99 6 -0.000551659 0.000642663 -0.000400052 100 6 -0.000134549 0.000010148 0.000076479 101 1 0.000167242 -0.000156083 -0.000033968 102 6 -0.000081823 0.000146065 -0.000281045 103 1 -0.000144646 0.000277296 0.000378990 104 1 -0.000020124 -0.000062669 -0.000043085 105 1 -0.000039031 0.000062529 0.000051663 106 6 -0.000088654 -0.000045422 -0.000409000 107 1 0.000136563 -0.000027789 0.000158531 108 1 -0.000044918 -0.000012900 -0.000035569 109 1 0.000133577 0.000036746 -0.000182828 110 6 0.000316467 0.000188158 0.000199001 111 1 0.000324320 -0.000011963 -0.000002573 112 6 -0.000090263 -0.000232016 -0.000131379 113 1 -0.000015803 0.000093260 -0.000024729 114 1 -0.000019850 0.000086670 -0.000033267 115 1 0.000123578 0.000024981 -0.000137493 116 6 -0.000069826 -0.000089280 0.000240613 117 1 -0.000017577 0.000031583 -0.000035053 118 1 -0.000071864 -0.000094217 -0.000055316 119 1 0.000039284 0.000147985 -0.000142423 ------------------------------------------------------------------- Cartesian Forces: Max 0.000656470 RMS 0.000165482 Leave Link 716 at Wed Mar 8 22:41:58 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.001583793 RMS 0.000210363 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 = .21036D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 20 22 23 24 25 26 27 28 29 30 DE= 3.43D-05 DEPred=-7.28D-05 R=-4.70D-01 Trust test=-4.70D-01 RLast= 1.29D-01 DXMaxT set to 7.07D-02 ITU= -1 1 0 1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 1 ITU= 0 -1 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00212 0.00266 0.00279 0.00284 0.00302 Eigenvalues --- 0.00311 0.00320 0.00344 0.00362 0.00389 Eigenvalues --- 0.00394 0.00403 0.00407 0.00416 0.00449 Eigenvalues --- 0.00456 0.00467 0.00492 0.00503 0.00520 Eigenvalues --- 0.00553 0.00741 0.00861 0.01046 0.01156 Eigenvalues --- 0.01173 0.01249 0.01287 0.01331 0.01351 Eigenvalues --- 0.01389 0.01416 0.01436 0.01578 0.01750 Eigenvalues --- 0.01870 0.01943 0.02097 0.02115 0.02197 Eigenvalues --- 0.02253 0.02278 0.02286 0.02305 0.02331 Eigenvalues --- 0.02339 0.02347 0.02354 0.02380 0.02387 Eigenvalues --- 0.02395 0.02403 0.02429 0.02451 0.02464 Eigenvalues --- 0.02477 0.02562 0.02695 0.02998 0.03206 Eigenvalues --- 0.03336 0.03730 0.03794 0.03848 0.03869 Eigenvalues --- 0.03891 0.03964 0.04055 0.04268 0.04811 Eigenvalues --- 0.04888 0.04954 0.04974 0.04994 0.05002 Eigenvalues --- 0.05045 0.05093 0.05167 0.05295 0.05324 Eigenvalues --- 0.05351 0.05392 0.05402 0.05412 0.05423 Eigenvalues --- 0.05450 0.05473 0.05480 0.05499 0.05505 Eigenvalues --- 0.05518 0.05526 0.05545 0.05601 0.05618 Eigenvalues --- 0.05621 0.05622 0.05627 0.05638 0.05641 Eigenvalues --- 0.05644 0.05646 0.05660 0.05661 0.05673 Eigenvalues --- 0.05680 0.05689 0.05698 0.05709 0.05715 Eigenvalues --- 0.05726 0.05744 0.05761 0.05773 0.05779 Eigenvalues --- 0.05826 0.05860 0.06010 0.07082 0.07467 Eigenvalues --- 0.08284 0.09977 0.10604 0.12077 0.13062 Eigenvalues --- 0.13333 0.13860 0.14238 0.14410 0.14704 Eigenvalues --- 0.14924 0.15308 0.15714 0.15748 0.15941 Eigenvalues --- 0.15981 0.15996 0.15997 0.15998 0.15998 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 0.16001 Eigenvalues --- 0.16002 0.16004 0.16005 0.16007 0.16016 Eigenvalues --- 0.16017 0.16021 0.16048 0.16055 0.16085 Eigenvalues --- 0.16107 0.16165 0.16184 0.16248 0.16323 Eigenvalues --- 0.16451 0.16604 0.16878 0.17076 0.17531 Eigenvalues --- 0.17613 0.17825 0.18188 0.18270 0.18489 Eigenvalues --- 0.18607 0.18682 0.18834 0.19256 0.19779 Eigenvalues --- 0.19923 0.21141 0.22028 0.22106 0.22145 Eigenvalues --- 0.22196 0.23455 0.23471 0.23543 0.23597 Eigenvalues --- 0.24006 0.24353 0.24681 0.24815 0.24866 Eigenvalues --- 0.24878 0.25014 0.25717 0.25923 0.26157 Eigenvalues --- 0.26831 0.28617 0.28621 0.28771 0.28835 Eigenvalues --- 0.28891 0.29005 0.29044 0.29394 0.29495 Eigenvalues --- 0.29596 0.29626 0.29634 0.29685 0.29710 Eigenvalues --- 0.29784 0.29905 0.29991 0.30041 0.30336 Eigenvalues --- 0.30532 0.30663 0.30712 0.30822 0.32868 Eigenvalues --- 0.33531 0.35358 0.38317 0.38709 0.39126 Eigenvalues --- 0.40293 0.40422 0.40813 0.41840 0.42544 Eigenvalues --- 0.43237 0.44050 0.44170 0.44751 0.44867 Eigenvalues --- 0.46679 0.46783 0.46925 0.47300 0.47373 Eigenvalues --- 0.47554 0.47621 0.47685 0.47726 0.47792 Eigenvalues --- 0.47840 0.48029 0.48227 0.48501 0.48579 Eigenvalues --- 0.48731 0.48975 0.49804 0.50055 0.50194 Eigenvalues --- 0.50484 0.50680 0.50796 0.51099 0.51123 Eigenvalues --- 0.51133 0.51179 0.51217 0.51227 0.51238 Eigenvalues --- 0.51253 0.51281 0.51284 0.51284 0.51293 Eigenvalues --- 0.51297 0.51312 0.51318 0.51329 0.51333 Eigenvalues --- 0.51337 0.51343 0.51352 0.51361 0.51366 Eigenvalues --- 0.51376 0.51387 0.51401 0.51409 0.51415 Eigenvalues --- 0.51420 0.51424 0.51425 0.51431 0.51433 Eigenvalues --- 0.51461 0.51466 0.51473 0.51484 0.51499 Eigenvalues --- 0.51514 0.51530 0.51571 0.51576 0.51601 Eigenvalues --- 0.51670 0.51725 0.52231 0.52908 0.55111 Eigenvalues --- 0.57492 0.57542 0.57588 0.57616 0.57628 Eigenvalues --- 0.57655 0.57723 0.57781 0.57814 0.57838 Eigenvalues --- 0.57891 0.61031 0.69100 0.76990 0.88780 Eigenvalues --- 1.41486 En-DIIS/RFO-DIIS IScMMF= 0 using points: 30 29 28 27 26 RFO step: Lambda=-5.27044764D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 8.76D-04 SmlDif= 1.00D-05 RMS Error= 0.4614877708D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.46350 0.41879 0.05827 0.00980 0.04965 Iteration 1 RMS(Cart)= 0.01236495 RMS(Int)= 0.00003807 Iteration 2 RMS(Cart)= 0.00007333 RMS(Int)= 0.00000108 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000108 ITry= 1 IFail=0 DXMaxC= 7.33D-02 DCOld= 1.00D+10 DXMaxT= 7.07D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.14171 -0.00069 -0.00299 -0.00040 -0.00339 5.13833 R2 5.13910 -0.00018 -0.00171 0.00002 -0.00169 5.13740 R3 3.79679 -0.00030 -0.00068 -0.00076 -0.00144 3.79535 R4 3.86694 -0.00058 -0.00133 -0.00021 -0.00154 3.86540 R5 3.79595 -0.00002 0.00013 -0.00019 -0.00006 3.79588 R6 3.86987 -0.00065 -0.00181 0.00038 -0.00143 3.86844 R7 2.68119 -0.00014 -0.00040 -0.00004 -0.00044 2.68075 R8 2.69088 0.00002 -0.00030 0.00013 -0.00017 2.69071 R9 2.65353 0.00013 0.00016 0.00003 0.00018 2.65371 R10 2.88822 0.00008 -0.00024 0.00027 0.00003 2.88826 R11 2.05586 0.00026 0.00060 -0.00018 0.00042 2.05628 R12 2.62687 0.00041 0.00048 0.00011 0.00059 2.62746 R13 2.05758 0.00017 0.00046 -0.00012 0.00034 2.05793 R14 2.63295 0.00053 0.00043 0.00025 0.00068 2.63363 R15 2.05390 0.00025 0.00060 -0.00016 0.00044 2.05434 R16 2.64660 0.00039 0.00041 0.00008 0.00049 2.64710 R17 2.89242 0.00034 -0.00003 0.00034 0.00030 2.89272 R18 2.06874 -0.00013 -0.00030 0.00008 -0.00021 2.06853 R19 2.91298 0.00003 0.00047 -0.00033 0.00014 2.91312 R20 2.91602 -0.00022 -0.00037 0.00006 -0.00031 2.91570 R21 2.07315 -0.00002 -0.00003 0.00002 -0.00002 2.07313 R22 2.07299 0.00014 0.00000 0.00010 0.00010 2.07308 R23 2.07487 -0.00008 -0.00012 0.00002 -0.00010 2.07477 R24 2.07718 -0.00009 -0.00018 0.00006 -0.00011 2.07707 R25 2.07677 0.00000 -0.00011 0.00008 -0.00003 2.07673 R26 2.07264 0.00024 0.00016 0.00001 0.00017 2.07281 R27 2.07090 -0.00023 -0.00026 -0.00001 -0.00027 2.07063 R28 2.91042 -0.00008 0.00006 -0.00022 -0.00016 2.91026 R29 2.92104 -0.00013 -0.00005 -0.00013 -0.00018 2.92086 R30 2.07319 -0.00006 -0.00008 0.00004 -0.00004 2.07315 R31 2.07423 0.00007 0.00005 -0.00001 0.00004 2.07427 R32 2.07587 -0.00007 -0.00009 0.00003 -0.00006 2.07581 R33 2.07661 -0.00002 -0.00009 0.00004 -0.00005 2.07656 R34 2.07724 -0.00003 -0.00015 0.00008 -0.00008 2.07716 R35 2.07187 0.00003 -0.00001 0.00000 -0.00001 2.07186 R36 2.70425 -0.00061 -0.00044 0.00001 -0.00043 2.70381 R37 2.70538 -0.00036 -0.00073 0.00018 -0.00055 2.70483 R38 2.65606 0.00015 0.00026 0.00004 0.00031 2.65637 R39 2.88549 0.00006 -0.00010 0.00006 -0.00004 2.88545 R40 2.05605 0.00022 0.00051 -0.00012 0.00039 2.05644 R41 2.62264 0.00033 0.00044 0.00007 0.00052 2.62315 R42 2.05744 0.00021 0.00048 -0.00010 0.00037 2.05781 R43 2.63533 0.00053 0.00043 0.00023 0.00066 2.63598 R44 2.05337 0.00020 0.00059 -0.00018 0.00041 2.05378 R45 2.64155 0.00054 0.00057 -0.00001 0.00056 2.64211 R46 2.88538 0.00041 0.00050 0.00007 0.00057 2.88595 R47 2.06366 -0.00013 -0.00024 0.00002 -0.00022 2.06344 R48 2.91225 -0.00005 0.00032 -0.00024 0.00008 2.91233 R49 2.91700 0.00003 0.00002 -0.00002 0.00001 2.91701 R50 2.06360 0.00032 0.00020 0.00004 0.00024 2.06384 R51 2.07509 -0.00002 -0.00010 0.00005 -0.00005 2.07504 R52 2.07696 -0.00005 -0.00015 0.00007 -0.00008 2.07688 R53 2.07501 -0.00003 -0.00009 0.00004 -0.00005 2.07496 R54 2.07568 0.00003 -0.00007 0.00006 -0.00001 2.07567 R55 2.07418 -0.00006 -0.00017 0.00008 -0.00009 2.07409 R56 2.06808 0.00001 -0.00022 0.00014 -0.00008 2.06799 R57 2.90672 0.00020 0.00029 -0.00002 0.00027 2.90699 R58 2.91480 -0.00008 0.00009 -0.00022 -0.00013 2.91466 R59 2.07140 0.00010 -0.00008 0.00007 -0.00001 2.07139 R60 2.07399 0.00006 0.00003 0.00000 0.00003 2.07403 R61 2.07588 -0.00009 -0.00012 0.00004 -0.00009 2.07579 R62 2.07725 -0.00006 -0.00012 0.00004 -0.00009 2.07716 R63 2.07697 -0.00003 -0.00015 0.00008 -0.00007 2.07690 R64 2.07102 0.00018 0.00001 0.00011 0.00012 2.07114 R65 2.68021 0.00038 0.00004 0.00019 0.00023 2.68044 R66 2.69120 -0.00005 0.00011 -0.00001 0.00010 2.69131 R67 2.65373 0.00019 0.00038 -0.00011 0.00026 2.65400 R68 2.88902 -0.00009 -0.00054 0.00030 -0.00024 2.88878 R69 2.05593 0.00022 0.00056 -0.00016 0.00040 2.05633 R70 2.62662 0.00045 0.00036 0.00016 0.00052 2.62715 R71 2.05756 0.00018 0.00048 -0.00012 0.00036 2.05792 R72 2.63338 0.00037 0.00045 0.00002 0.00048 2.63385 R73 2.05396 0.00033 0.00053 -0.00004 0.00049 2.05445 R74 2.64631 0.00025 0.00018 0.00016 0.00034 2.64665 R75 2.89258 0.00001 -0.00007 0.00001 -0.00006 2.89252 R76 2.06863 -0.00001 -0.00034 0.00022 -0.00011 2.06852 R77 2.91261 0.00004 0.00070 -0.00049 0.00021 2.91281 R78 2.91520 -0.00004 -0.00006 0.00005 -0.00001 2.91519 R79 2.07307 -0.00002 -0.00011 0.00006 -0.00005 2.07303 R80 2.07300 0.00008 0.00001 0.00005 0.00007 2.07307 R81 2.07470 0.00002 -0.00004 0.00002 -0.00001 2.07469 R82 2.07693 -0.00003 -0.00009 0.00004 -0.00005 2.07688 R83 2.07645 0.00002 -0.00011 0.00008 -0.00003 2.07642 R84 2.07324 -0.00012 -0.00006 -0.00003 -0.00009 2.07315 R85 2.07122 -0.00011 0.00010 -0.00028 -0.00018 2.07104 R86 2.90962 0.00001 0.00069 -0.00061 0.00008 2.90971 R87 2.92153 -0.00014 0.00013 -0.00018 -0.00005 2.92147 R88 2.07301 -0.00003 -0.00006 0.00006 -0.00001 2.07300 R89 2.07426 0.00008 -0.00007 0.00011 0.00004 2.07429 R90 2.07563 0.00006 0.00004 0.00000 0.00004 2.07568 R91 2.07646 0.00002 -0.00002 0.00002 -0.00001 2.07645 R92 2.07717 0.00000 -0.00018 0.00011 -0.00007 2.07710 R93 2.07213 -0.00003 -0.00020 0.00012 -0.00007 2.07206 R94 2.70486 -0.00034 0.00024 -0.00050 -0.00026 2.70460 R95 2.70799 -0.00064 -0.00045 0.00000 -0.00045 2.70754 R96 2.65596 0.00035 0.00044 0.00002 0.00045 2.65641 R97 2.88422 0.00040 0.00031 0.00014 0.00045 2.88467 R98 2.05585 0.00029 0.00045 -0.00001 0.00044 2.05629 R99 2.62164 0.00077 0.00048 0.00027 0.00076 2.62239 R100 2.05746 0.00019 0.00045 -0.00010 0.00036 2.05782 R101 2.63583 0.00052 0.00034 0.00023 0.00057 2.63640 R102 2.05284 0.00043 0.00066 -0.00009 0.00058 2.05342 R103 2.64151 0.00016 0.00035 -0.00013 0.00022 2.64173 R104 2.88734 -0.00033 -0.00028 -0.00039 -0.00067 2.88667 R105 2.06314 -0.00022 -0.00028 0.00006 -0.00022 2.06292 R106 2.91218 -0.00012 0.00068 -0.00077 -0.00008 2.91209 R107 2.91534 0.00036 0.00010 0.00032 0.00041 2.91575 R108 2.06372 0.00042 0.00019 0.00003 0.00021 2.06393 R109 2.07498 0.00000 -0.00019 0.00016 -0.00004 2.07494 R110 2.07699 -0.00008 -0.00007 0.00000 -0.00008 2.07691 R111 2.07473 0.00008 0.00006 -0.00003 0.00003 2.07476 R112 2.07568 0.00002 -0.00010 0.00008 -0.00002 2.07566 R113 2.07442 -0.00016 -0.00017 0.00004 -0.00013 2.07429 R114 2.06855 -0.00024 -0.00043 0.00007 -0.00037 2.06818 R115 2.90641 -0.00014 0.00027 -0.00053 -0.00027 2.90615 R116 2.91550 -0.00006 -0.00033 0.00009 -0.00024 2.91527 R117 2.07155 -0.00003 -0.00007 0.00009 0.00002 2.07157 R118 2.07398 0.00002 -0.00006 0.00004 -0.00002 2.07396 R119 2.07582 0.00001 0.00000 0.00000 0.00000 2.07582 R120 2.07723 -0.00004 -0.00011 0.00005 -0.00007 2.07716 R121 2.07698 -0.00004 -0.00016 0.00009 -0.00007 2.07691 R122 2.07091 0.00020 0.00002 0.00002 0.00004 2.07095 A1 1.52229 -0.00158 -0.00233 0.00104 -0.00129 1.52100 A2 1.93649 0.00019 0.00145 -0.00172 -0.00027 1.93623 A3 1.25822 -0.00043 0.00079 -0.00218 -0.00140 1.25682 A4 1.82944 -0.00076 -0.00121 0.00133 0.00012 1.82956 A5 1.93340 0.00033 -0.00051 0.00073 0.00023 1.93363 A6 1.24577 0.00029 -0.00179 0.00140 -0.00039 1.24538 A7 1.83270 -0.00047 0.00064 -0.00053 0.00011 1.83280 A8 2.12300 -0.00005 0.00012 -0.00108 -0.00096 2.12204 A9 2.06363 -0.00028 0.00005 0.00053 0.00058 2.06421 A10 2.08828 0.00035 0.00004 0.00063 0.00067 2.08895 A11 2.07633 0.00003 0.00038 -0.00018 0.00020 2.07653 A12 2.16264 -0.00027 -0.00021 -0.00097 -0.00118 2.16145 A13 2.04409 0.00024 -0.00017 0.00108 0.00092 2.04501 A14 2.07898 0.00008 -0.00001 0.00031 0.00030 2.07928 A15 2.11933 -0.00015 -0.00035 -0.00020 -0.00054 2.11878 A16 2.08486 0.00007 0.00036 -0.00011 0.00025 2.08512 A17 2.10048 -0.00007 -0.00010 -0.00016 -0.00026 2.10022 A18 2.08411 0.00007 0.00004 0.00027 0.00031 2.08442 A19 2.09844 0.00000 0.00006 -0.00010 -0.00004 2.09840 A20 2.07905 0.00003 0.00033 -0.00021 0.00012 2.07917 A21 2.11808 -0.00013 -0.00022 0.00003 -0.00019 2.11789 A22 2.08605 0.00010 -0.00011 0.00018 0.00007 2.08612 A23 2.07733 -0.00016 0.00012 -0.00047 -0.00035 2.07698 A24 2.13113 -0.00021 -0.00011 0.00005 -0.00005 2.13107 A25 2.07246 0.00037 0.00004 0.00042 0.00047 2.07292 A26 1.89933 -0.00001 -0.00045 -0.00047 -0.00093 1.89840 A27 1.97173 -0.00006 -0.00157 0.00175 0.00018 1.97191 A28 1.93563 -0.00006 0.00056 -0.00022 0.00033 1.93596 A29 1.84702 -0.00002 0.00121 -0.00124 -0.00002 1.84700 A30 1.88574 -0.00007 -0.00028 -0.00028 -0.00055 1.88519 A31 1.92031 0.00021 0.00058 0.00032 0.00090 1.92121 A32 1.93882 -0.00017 -0.00053 -0.00026 -0.00079 1.93803 A33 1.90676 0.00000 0.00035 -0.00042 -0.00008 1.90668 A34 1.94826 -0.00001 -0.00125 0.00106 -0.00020 1.94807 A35 1.89503 0.00002 0.00025 -0.00030 -0.00005 1.89498 A36 1.88789 0.00011 0.00049 0.00019 0.00067 1.88856 A37 1.88558 0.00006 0.00077 -0.00028 0.00048 1.88607 A38 1.92043 0.00004 -0.00004 -0.00001 -0.00006 1.92038 A39 1.92725 -0.00016 -0.00069 0.00012 -0.00057 1.92668 A40 1.94693 -0.00017 -0.00064 -0.00006 -0.00070 1.94623 A41 1.89426 0.00008 0.00046 0.00002 0.00048 1.89473 A42 1.88290 0.00005 0.00018 0.00011 0.00029 1.88319 A43 1.89065 0.00017 0.00079 -0.00017 0.00062 1.89127 A44 1.89371 -0.00006 -0.00047 0.00010 -0.00036 1.89335 A45 2.01016 0.00019 -0.00052 0.00094 0.00042 2.01058 A46 1.90138 -0.00001 0.00026 0.00035 0.00061 1.90199 A47 1.85897 -0.00007 0.00021 -0.00077 -0.00057 1.85840 A48 1.88583 -0.00004 0.00017 -0.00069 -0.00052 1.88531 A49 1.90989 -0.00002 0.00038 -0.00006 0.00032 1.91020 A50 1.95695 -0.00022 -0.00127 0.00030 -0.00096 1.95598 A51 1.90384 0.00002 -0.00008 -0.00003 -0.00011 1.90373 A52 1.94806 0.00006 -0.00046 0.00030 -0.00016 1.94790 A53 1.88968 0.00006 0.00042 -0.00021 0.00022 1.88990 A54 1.88775 0.00015 0.00089 0.00009 0.00098 1.88874 A55 1.87492 -0.00006 0.00059 -0.00050 0.00009 1.87501 A56 1.91491 0.00009 -0.00003 0.00013 0.00011 1.91501 A57 1.93003 -0.00012 -0.00067 0.00013 -0.00054 1.92949 A58 1.93843 -0.00013 -0.00013 -0.00025 -0.00038 1.93805 A59 1.89250 0.00003 0.00030 -0.00003 0.00027 1.89277 A60 1.89297 0.00003 0.00020 0.00002 0.00022 1.89319 A61 1.89397 0.00010 0.00036 0.00000 0.00036 1.89433 A62 2.19362 -0.00104 -0.00044 0.00041 -0.00002 2.19359 A63 2.01378 0.00052 -0.00007 -0.00061 -0.00068 2.01310 A64 2.07507 0.00052 0.00040 0.00023 0.00063 2.07570 A65 2.07755 0.00010 0.00007 -0.00019 -0.00012 2.07743 A66 2.17244 -0.00064 0.00015 -0.00033 -0.00018 2.17227 A67 2.03317 0.00054 -0.00023 0.00053 0.00030 2.03347 A68 2.07101 0.00013 0.00021 0.00001 0.00022 2.07123 A69 2.12344 -0.00019 -0.00015 -0.00005 -0.00020 2.12323 A70 2.08873 0.00006 -0.00006 0.00004 -0.00002 2.08870 A71 2.10086 0.00000 -0.00005 -0.00005 -0.00011 2.10075 A72 2.08452 -0.00009 -0.00023 0.00016 -0.00007 2.08444 A73 2.09776 0.00008 0.00027 -0.00010 0.00017 2.09793 A74 2.08165 -0.00007 0.00013 -0.00016 -0.00003 2.08162 A75 2.11964 -0.00001 0.00003 -0.00011 -0.00008 2.11956 A76 2.08190 0.00008 -0.00017 0.00027 0.00010 2.08200 A77 2.08466 -0.00034 -0.00016 -0.00016 -0.00033 2.08433 A78 2.13489 -0.00017 0.00034 -0.00106 -0.00072 2.13417 A79 2.06157 0.00052 -0.00009 0.00112 0.00104 2.06261 A80 1.89555 -0.00007 -0.00046 -0.00031 -0.00077 1.89478 A81 1.93827 -0.00010 -0.00051 0.00047 -0.00004 1.93823 A82 1.96277 0.00012 0.00065 0.00002 0.00066 1.96344 A83 1.87572 -0.00006 0.00008 -0.00014 -0.00006 1.87566 A84 1.87812 -0.00004 0.00030 -0.00045 -0.00015 1.87797 A85 1.91032 0.00014 -0.00006 0.00037 0.00031 1.91063 A86 1.94082 -0.00033 -0.00078 -0.00004 -0.00082 1.94000 A87 1.92171 -0.00010 -0.00035 -0.00008 -0.00044 1.92127 A88 1.92353 0.00019 -0.00027 0.00046 0.00019 1.92372 A89 1.88678 0.00016 0.00063 -0.00015 0.00048 1.88727 A90 1.89613 0.00010 0.00045 -0.00002 0.00043 1.89657 A91 1.89377 -0.00001 0.00037 -0.00019 0.00018 1.89395 A92 1.94417 -0.00011 -0.00091 0.00026 -0.00065 1.94352 A93 1.91146 0.00000 -0.00029 0.00024 -0.00005 1.91141 A94 1.94496 -0.00001 -0.00009 -0.00021 -0.00030 1.94465 A95 1.88078 0.00008 0.00068 -0.00018 0.00050 1.88128 A96 1.88779 0.00005 0.00043 -0.00009 0.00034 1.88813 A97 1.89282 0.00001 0.00024 -0.00003 0.00021 1.89303 A98 1.88935 -0.00002 0.00008 -0.00083 -0.00075 1.88859 A99 1.99290 0.00004 -0.00048 0.00131 0.00083 1.99373 A100 1.91047 -0.00013 -0.00013 0.00015 0.00002 1.91049 A101 1.85339 -0.00009 0.00042 -0.00077 -0.00035 1.85304 A102 1.87529 -0.00006 -0.00060 -0.00019 -0.00079 1.87449 A103 1.93748 0.00025 0.00070 0.00019 0.00088 1.93836 A104 1.94415 -0.00023 -0.00090 0.00006 -0.00084 1.94331 A105 1.90524 0.00003 0.00020 -0.00026 -0.00006 1.90517 A106 1.95559 0.00011 -0.00078 0.00069 -0.00009 1.95551 A107 1.88807 0.00007 0.00038 -0.00022 0.00016 1.88823 A108 1.89038 0.00007 0.00067 -0.00001 0.00065 1.89104 A109 1.87809 -0.00004 0.00052 -0.00029 0.00023 1.87831 A110 1.92398 0.00010 0.00006 0.00003 0.00009 1.92407 A111 1.92696 -0.00011 -0.00048 0.00007 -0.00041 1.92656 A112 1.93305 -0.00022 -0.00071 -0.00011 -0.00081 1.93224 A113 1.89267 0.00003 0.00044 -0.00007 0.00037 1.89304 A114 1.89457 0.00003 0.00023 -0.00010 0.00014 1.89471 A115 1.89161 0.00017 0.00049 0.00017 0.00066 1.89227 A116 2.12474 0.00045 -0.00028 -0.00036 -0.00064 2.12410 A117 2.06205 -0.00055 0.00024 0.00012 0.00036 2.06241 A118 2.08885 0.00009 0.00001 -0.00001 0.00000 2.08885 A119 2.07608 -0.00006 0.00004 0.00014 0.00017 2.07625 A120 2.16277 0.00039 0.00081 -0.00060 0.00021 2.16299 A121 2.04408 -0.00033 -0.00082 0.00044 -0.00037 2.04371 A122 2.07888 0.00000 -0.00016 0.00023 0.00007 2.07895 A123 2.11932 -0.00004 -0.00015 -0.00008 -0.00023 2.11909 A124 2.08497 0.00004 0.00032 -0.00015 0.00016 2.08514 A125 2.10020 -0.00003 0.00007 -0.00015 -0.00008 2.10012 A126 2.08436 0.00002 0.00008 0.00002 0.00010 2.08446 A127 2.09851 0.00000 -0.00016 0.00013 -0.00003 2.09848 A128 2.07887 0.00018 0.00030 0.00017 0.00047 2.07934 A129 2.11775 -0.00012 -0.00020 0.00005 -0.00014 2.11760 A130 2.08657 -0.00007 -0.00010 -0.00022 -0.00033 2.08624 A131 2.07722 0.00010 0.00011 -0.00004 0.00007 2.07729 A132 2.13061 -0.00007 -0.00065 0.00118 0.00053 2.13114 A133 2.07322 -0.00003 0.00053 -0.00115 -0.00062 2.07260 A134 1.90089 -0.00017 -0.00060 -0.00023 -0.00082 1.90007 A135 1.97031 0.00007 -0.00119 0.00119 -0.00001 1.97030 A136 1.93520 0.00017 0.00063 -0.00037 0.00026 1.93546 A137 1.84654 0.00004 0.00123 -0.00077 0.00045 1.84699 A138 1.88325 0.00021 0.00043 0.00060 0.00104 1.88429 A139 1.92346 -0.00031 -0.00041 -0.00045 -0.00086 1.92260 A140 1.93754 -0.00016 -0.00028 -0.00029 -0.00057 1.93696 A141 1.90715 -0.00005 0.00000 -0.00027 -0.00027 1.90688 A142 1.94824 0.00001 -0.00131 0.00110 -0.00020 1.94804 A143 1.89434 0.00007 0.00032 -0.00008 0.00024 1.89458 A144 1.88834 0.00009 0.00051 0.00002 0.00053 1.88887 A145 1.88679 0.00004 0.00082 -0.00051 0.00031 1.88709 A146 1.92228 -0.00010 -0.00051 -0.00007 -0.00057 1.92171 A147 1.92583 -0.00005 -0.00038 0.00025 -0.00014 1.92569 A148 1.94602 0.00003 -0.00054 0.00039 -0.00015 1.94587 A149 1.89459 0.00005 0.00037 -0.00019 0.00018 1.89476 A150 1.88349 0.00000 -0.00001 -0.00001 -0.00002 1.88347 A151 1.89025 0.00008 0.00113 -0.00040 0.00073 1.89098 A152 1.89139 0.00005 -0.00001 0.00063 0.00062 1.89201 A153 2.01221 -0.00031 -0.00081 -0.00044 -0.00125 2.01097 A154 1.90151 0.00031 0.00063 0.00029 0.00092 1.90243 A155 1.85851 0.00012 0.00143 -0.00112 0.00032 1.85883 A156 1.88625 -0.00017 -0.00008 0.00008 0.00000 1.88625 A157 1.90994 0.00000 -0.00111 0.00056 -0.00055 1.90939 A158 1.95803 -0.00028 -0.00055 -0.00063 -0.00118 1.95685 A159 1.90240 0.00018 0.00027 0.00021 0.00048 1.90288 A160 1.94871 -0.00011 -0.00132 0.00065 -0.00068 1.94803 A161 1.88959 0.00005 0.00065 -0.00023 0.00042 1.89001 A162 1.88827 0.00015 0.00022 0.00027 0.00049 1.88875 A163 1.87413 0.00002 0.00085 -0.00028 0.00057 1.87470 A164 1.91500 0.00000 -0.00031 0.00010 -0.00020 1.91480 A165 1.92991 -0.00012 -0.00107 0.00044 -0.00062 1.92928 A166 1.93866 0.00001 0.00031 -0.00017 0.00014 1.93880 A167 1.89269 0.00005 0.00034 -0.00022 0.00012 1.89281 A168 1.89289 0.00002 0.00035 -0.00011 0.00024 1.89312 A169 1.89366 0.00005 0.00042 -0.00006 0.00035 1.89401 A170 2.19513 -0.00015 0.00051 -0.00054 -0.00003 2.19510 A171 2.01255 -0.00034 -0.00083 0.00065 -0.00017 2.01237 A172 2.07423 0.00051 0.00005 0.00037 0.00042 2.07465 A173 2.07827 -0.00018 0.00023 -0.00036 -0.00013 2.07815 A174 2.17139 -0.00028 -0.00068 0.00058 -0.00010 2.17130 A175 2.03347 0.00046 0.00039 -0.00017 0.00023 2.03370 A176 2.07120 0.00004 0.00024 -0.00022 0.00002 2.07122 A177 2.12336 -0.00016 -0.00026 0.00012 -0.00014 2.12322 A178 2.08861 0.00011 0.00002 0.00009 0.00011 2.08871 A179 2.10075 0.00003 -0.00002 0.00004 0.00001 2.10077 A180 2.08451 -0.00003 -0.00004 0.00009 0.00004 2.08455 A181 2.09783 0.00000 0.00007 -0.00011 -0.00004 2.09779 A182 2.07966 0.00033 0.00049 0.00027 0.00076 2.08043 A183 2.12046 -0.00028 0.00003 -0.00041 -0.00038 2.12008 A184 2.08306 -0.00005 -0.00053 0.00014 -0.00039 2.08267 A185 2.08383 0.00014 0.00014 0.00015 0.00029 2.08412 A186 2.13127 0.00009 0.00118 -0.00039 0.00079 2.13206 A187 2.06616 -0.00023 -0.00134 0.00018 -0.00116 2.06500 A188 1.89350 -0.00002 0.00013 -0.00022 -0.00008 1.89342 A189 1.93668 -0.00007 -0.00243 0.00219 -0.00024 1.93644 A190 1.96349 0.00024 0.00252 -0.00142 0.00110 1.96459 A191 1.87708 -0.00022 -0.00037 -0.00056 -0.00093 1.87615 A192 1.87700 0.00010 0.00027 0.00008 0.00035 1.87735 A193 1.91299 -0.00004 -0.00016 -0.00011 -0.00028 1.91272 A194 1.93975 -0.00036 -0.00111 0.00015 -0.00096 1.93880 A195 1.92111 -0.00001 -0.00004 -0.00004 -0.00008 1.92103 A196 1.92471 0.00010 -0.00050 0.00031 -0.00019 1.92452 A197 1.88701 0.00014 0.00098 -0.00037 0.00061 1.88762 A198 1.89624 0.00014 0.00003 0.00029 0.00032 1.89656 A199 1.89393 0.00000 0.00071 -0.00036 0.00035 1.89427 A200 1.94625 -0.00033 -0.00059 -0.00054 -0.00113 1.94512 A201 1.91107 0.00007 -0.00063 0.00066 0.00002 1.91109 A202 1.94253 0.00028 0.00028 0.00009 0.00037 1.94290 A203 1.88125 0.00010 0.00034 0.00002 0.00035 1.88161 A204 1.88765 0.00003 0.00066 -0.00023 0.00043 1.88807 A205 1.89329 -0.00014 -0.00002 0.00001 -0.00001 1.89327 A206 1.88919 0.00002 0.00025 -0.00028 -0.00003 1.88917 A207 1.99802 -0.00042 -0.00108 -0.00046 -0.00154 1.99647 A208 1.90710 0.00029 -0.00010 0.00101 0.00091 1.90801 A209 1.85116 0.00013 0.00075 -0.00029 0.00046 1.85163 A210 1.87506 -0.00018 -0.00063 0.00039 -0.00024 1.87482 A211 1.93810 0.00016 0.00083 -0.00036 0.00046 1.93856 A212 1.94284 -0.00006 -0.00078 0.00025 -0.00053 1.94231 A213 1.90506 -0.00006 -0.00001 -0.00014 -0.00014 1.90492 A214 1.95722 -0.00018 -0.00084 -0.00002 -0.00086 1.95636 A215 1.88787 0.00005 0.00035 -0.00002 0.00033 1.88820 A216 1.89133 0.00011 0.00059 -0.00016 0.00043 1.89176 A217 1.87716 0.00016 0.00078 0.00008 0.00086 1.87802 A218 1.92359 0.00004 0.00029 -0.00026 0.00003 1.92362 A219 1.92734 -0.00016 -0.00070 0.00010 -0.00060 1.92673 A220 1.93251 -0.00007 -0.00095 0.00048 -0.00047 1.93204 A221 1.89290 0.00006 0.00043 -0.00011 0.00032 1.89321 A222 1.89504 0.00003 0.00034 -0.00001 0.00033 1.89537 A223 1.89149 0.00011 0.00064 -0.00021 0.00043 1.89193 D1 -2.76150 -0.00039 -0.00350 0.00488 0.00137 -2.76013 D2 1.78606 0.00065 -0.00205 0.00369 0.00164 1.78770 D3 -2.74422 -0.00045 -0.00478 -0.00103 -0.00581 -2.75004 D4 1.80304 0.00007 -0.00503 -0.00070 -0.00574 1.79730 D5 0.84333 0.00026 -0.00188 0.00393 0.00205 0.84537 D6 -2.43674 0.00042 -0.00003 0.00458 0.00455 -2.43218 D7 2.17247 -0.00042 -0.00117 0.00169 0.00052 2.17299 D8 -1.10759 -0.00027 0.00068 0.00235 0.00303 -1.10456 D9 1.30807 0.00043 -0.00316 0.00028 -0.00288 1.30519 D10 -1.79197 0.00039 -0.00048 -0.00048 -0.00096 -1.79293 D11 -0.57081 0.00010 -0.00515 0.00283 -0.00232 -0.57313 D12 2.61233 0.00007 -0.00247 0.00207 -0.00040 2.61193 D13 0.83803 0.00061 0.00439 0.00112 0.00550 0.84353 D14 -2.43568 0.00048 0.00415 -0.00114 0.00301 -2.43267 D15 2.15417 0.00082 0.00256 0.00260 0.00516 2.15933 D16 -1.11953 0.00070 0.00232 0.00034 0.00267 -1.11687 D17 1.30917 0.00083 -0.00805 0.00527 -0.00278 1.30639 D18 -1.77722 0.00036 -0.00264 -0.00508 -0.00772 -1.78494 D19 -0.56338 0.00030 -0.00702 0.00409 -0.00292 -0.56630 D20 2.63342 -0.00016 -0.00161 -0.00625 -0.00787 2.62555 D21 3.08196 0.00001 0.00156 -0.00012 0.00143 3.08340 D22 -0.07764 -0.00014 0.00162 -0.00430 -0.00267 -0.08032 D23 0.08075 -0.00009 -0.00032 -0.00078 -0.00110 0.07966 D24 -3.07885 -0.00025 -0.00025 -0.00495 -0.00521 -3.08406 D25 -3.07618 0.00000 -0.00199 0.00121 -0.00078 -3.07696 D26 -0.00796 0.00001 -0.00111 0.00139 0.00028 -0.00768 D27 -0.07023 0.00012 -0.00016 0.00171 0.00155 -0.06868 D28 2.99800 0.00013 0.00071 0.00189 0.00261 3.00061 D29 3.11215 -0.00006 -0.00038 -0.00107 -0.00145 3.11070 D30 -0.03474 0.00003 0.00051 -0.00050 0.00001 -0.03473 D31 -0.01265 0.00009 -0.00044 0.00285 0.00241 -0.01024 D32 3.12365 0.00018 0.00045 0.00342 0.00387 3.12752 D33 0.24428 0.00003 -0.00135 0.00202 0.00067 0.24496 D34 2.29021 -0.00004 -0.00109 0.00123 0.00015 2.29035 D35 -1.82776 0.00015 -0.00106 0.00279 0.00173 -1.82603 D36 -2.91502 -0.00013 -0.00128 -0.00209 -0.00337 -2.91839 D37 -0.86909 -0.00020 -0.00101 -0.00289 -0.00390 -0.87299 D38 1.29613 0.00000 -0.00099 -0.00133 -0.00232 1.29381 D39 3.13823 -0.00001 -0.00077 0.00057 -0.00020 3.13803 D40 -0.02235 0.00004 -0.00018 0.00086 0.00068 -0.02167 D41 -0.00867 0.00007 0.00012 0.00114 0.00126 -0.00741 D42 3.11393 0.00013 0.00071 0.00143 0.00214 3.11608 D43 -3.11042 -0.00002 0.00039 -0.00086 -0.00047 -3.11088 D44 0.03340 -0.00002 -0.00034 0.00011 -0.00023 0.03317 D45 0.01221 0.00003 0.00098 -0.00057 0.00041 0.01262 D46 -3.12716 0.00003 0.00024 0.00040 0.00064 -3.12652 D47 0.01299 -0.00007 0.00051 -0.00140 -0.00089 0.01210 D48 -3.05773 -0.00006 -0.00033 -0.00156 -0.00189 -3.05962 D49 -3.12637 -0.00007 -0.00023 -0.00043 -0.00066 -3.12703 D50 0.08610 -0.00006 -0.00107 -0.00059 -0.00166 0.08444 D51 0.59675 0.00007 0.00311 -0.00029 0.00282 0.59957 D52 2.67782 0.00006 0.00270 -0.00059 0.00210 2.67992 D53 -1.45236 0.00016 0.00303 0.00028 0.00331 -1.44905 D54 -2.61801 0.00006 0.00399 -0.00014 0.00384 -2.61417 D55 -0.53694 0.00005 0.00358 -0.00045 0.00313 -0.53381 D56 1.61607 0.00015 0.00391 0.00042 0.00433 1.62040 D57 -0.95964 0.00004 0.00475 0.00142 0.00618 -0.95347 D58 -3.04979 0.00012 0.00455 0.00223 0.00678 -3.04301 D59 1.14909 0.00006 0.00415 0.00220 0.00635 1.15544 D60 1.11685 -0.00002 0.00410 0.00103 0.00513 1.12197 D61 -0.97330 0.00006 0.00389 0.00184 0.00573 -0.96757 D62 -3.05761 0.00000 0.00350 0.00181 0.00531 -3.05230 D63 -3.13325 -0.00001 0.00473 0.00018 0.00491 -3.12833 D64 1.05979 0.00008 0.00453 0.00099 0.00552 1.06531 D65 -1.02452 0.00001 0.00413 0.00096 0.00509 -1.01942 D66 -1.12626 -0.00005 -0.00443 0.00125 -0.00318 -1.12944 D67 3.06625 -0.00007 -0.00454 0.00116 -0.00337 3.06287 D68 0.96283 -0.00007 -0.00464 0.00134 -0.00330 0.95953 D69 3.07670 0.00004 -0.00403 0.00213 -0.00190 3.07480 D70 0.98602 0.00002 -0.00413 0.00204 -0.00209 0.98393 D71 -1.11739 0.00002 -0.00424 0.00221 -0.00203 -1.11942 D72 1.06801 -0.00001 -0.00562 0.00358 -0.00204 1.06597 D73 -1.02267 -0.00003 -0.00573 0.00350 -0.00224 -1.02491 D74 -3.12609 -0.00003 -0.00583 0.00367 -0.00217 -3.12825 D75 -0.92420 0.00002 0.00203 0.00167 0.00370 -0.92050 D76 -3.01715 0.00007 0.00236 0.00175 0.00411 -3.01304 D77 1.19696 0.00009 0.00196 0.00221 0.00417 1.20113 D78 1.17602 0.00001 0.00126 0.00183 0.00309 1.17911 D79 -0.91693 0.00006 0.00159 0.00191 0.00350 -0.91343 D80 -2.98601 0.00009 0.00119 0.00237 0.00356 -2.98245 D81 -3.07269 -0.00009 0.00176 0.00057 0.00233 -3.07036 D82 1.11755 -0.00004 0.00209 0.00065 0.00274 1.12029 D83 -0.95153 -0.00001 0.00169 0.00111 0.00280 -0.94873 D84 -1.10500 -0.00010 0.00226 -0.00182 0.00044 -1.10456 D85 3.09145 -0.00012 0.00233 -0.00195 0.00038 3.09183 D86 0.98761 -0.00008 0.00241 -0.00187 0.00054 0.98815 D87 3.12410 0.00000 0.00259 -0.00176 0.00083 3.12492 D88 1.03736 -0.00002 0.00265 -0.00189 0.00077 1.03812 D89 -1.06648 0.00001 0.00274 -0.00181 0.00093 -1.06555 D90 1.10669 0.00012 0.00205 -0.00043 0.00162 1.10831 D91 -0.98004 0.00010 0.00211 -0.00056 0.00155 -0.97849 D92 -3.08388 0.00013 0.00220 -0.00048 0.00172 -3.08217 D93 3.12504 -0.00031 0.00181 -0.00333 -0.00153 3.12351 D94 -0.00932 -0.00027 0.00240 -0.00425 -0.00185 -0.01117 D95 -0.05944 -0.00027 -0.00097 -0.00257 -0.00353 -0.06297 D96 3.08939 -0.00024 -0.00037 -0.00349 -0.00386 3.08553 D97 -3.13033 0.00019 -0.00208 0.00303 0.00095 -3.12937 D98 -0.05907 0.00030 -0.00056 0.00140 0.00084 -0.05824 D99 0.04982 0.00019 0.00042 0.00232 0.00275 0.05256 D100 3.12107 0.00031 0.00194 0.00068 0.00263 3.12370 D101 -3.11784 0.00007 0.00025 0.00070 0.00095 -3.11689 D102 0.02954 0.00016 0.00094 0.00131 0.00225 0.03178 D103 0.01709 0.00004 -0.00029 0.00155 0.00125 0.01834 D104 -3.11872 0.00013 0.00040 0.00215 0.00255 -3.11617 D105 -0.12535 -0.00022 -0.00588 0.00006 -0.00582 -0.13117 D106 1.93366 -0.00040 -0.00637 -0.00002 -0.00639 1.92727 D107 -2.20200 -0.00020 -0.00635 0.00082 -0.00553 -2.20753 D108 3.02331 -0.00019 -0.00530 -0.00083 -0.00614 3.01717 D109 -1.20086 -0.00036 -0.00579 -0.00092 -0.00671 -1.20757 D110 0.94666 -0.00017 -0.00578 -0.00008 -0.00585 0.94081 D111 -3.14148 -0.00008 -0.00122 0.00007 -0.00115 3.14055 D112 0.01124 0.00000 -0.00038 0.00025 -0.00013 0.01110 D113 0.00596 0.00001 -0.00053 0.00068 0.00015 0.00611 D114 -3.12451 0.00009 0.00032 0.00086 0.00117 -3.12334 D115 3.12444 -0.00003 0.00018 -0.00002 0.00016 3.12461 D116 -0.02154 -0.00007 -0.00018 -0.00052 -0.00070 -0.02224 D117 -0.00605 0.00005 0.00103 0.00016 0.00118 -0.00487 D118 3.13115 0.00001 0.00066 -0.00034 0.00032 3.13147 D119 -0.00945 -0.00001 0.00016 -0.00079 -0.00062 -0.01007 D120 -3.08365 -0.00010 -0.00131 0.00087 -0.00044 -3.08409 D121 3.12775 -0.00005 -0.00020 -0.00129 -0.00149 3.12626 D122 0.05355 -0.00014 -0.00168 0.00037 -0.00131 0.05225 D123 0.45097 -0.00009 -0.00273 -0.00087 -0.00360 0.44737 D124 2.51103 -0.00020 -0.00244 -0.00161 -0.00405 2.50698 D125 -1.58811 0.00006 -0.00198 -0.00026 -0.00224 -1.59034 D126 -2.76007 -0.00001 -0.00123 -0.00254 -0.00377 -2.76384 D127 -0.70002 -0.00012 -0.00094 -0.00327 -0.00421 -0.70423 D128 1.48403 0.00014 -0.00048 -0.00192 -0.00241 1.48163 D129 -1.00172 0.00007 0.00188 -0.00098 0.00090 -1.00082 D130 -3.09258 0.00014 0.00182 -0.00071 0.00111 -3.09147 D131 1.10207 0.00010 0.00176 -0.00072 0.00104 1.10311 D132 1.06927 -0.00012 0.00108 -0.00117 -0.00009 1.06919 D133 -1.02158 -0.00004 0.00102 -0.00090 0.00012 -1.02147 D134 -3.11012 -0.00008 0.00096 -0.00091 0.00005 -3.11007 D135 3.10405 -0.00012 0.00145 -0.00159 -0.00014 3.10391 D136 1.01319 -0.00005 0.00139 -0.00132 0.00007 1.01326 D137 -1.07535 -0.00009 0.00133 -0.00133 0.00000 -1.07535 D138 -1.15452 -0.00001 -0.00272 0.00124 -0.00148 -1.15600 D139 3.04983 -0.00004 -0.00281 0.00115 -0.00166 3.04817 D140 0.95551 -0.00004 -0.00286 0.00116 -0.00170 0.95382 D141 3.04185 0.00003 -0.00273 0.00191 -0.00082 3.04102 D142 0.96302 0.00000 -0.00283 0.00182 -0.00101 0.96201 D143 -1.13130 0.00000 -0.00288 0.00183 -0.00104 -1.13235 D144 1.00859 0.00005 -0.00296 0.00213 -0.00083 1.00776 D145 -1.07024 0.00002 -0.00306 0.00204 -0.00102 -1.07125 D146 3.11863 0.00002 -0.00310 0.00205 -0.00105 3.11757 D147 -0.92406 0.00007 0.00383 0.00070 0.00453 -0.91953 D148 -3.00790 0.00010 0.00379 0.00110 0.00490 -3.00301 D149 1.19674 0.00007 0.00350 0.00121 0.00471 1.20145 D150 1.15643 0.00000 0.00393 -0.00009 0.00384 1.16027 D151 -0.92742 0.00004 0.00390 0.00031 0.00421 -0.92321 D152 -3.00597 0.00000 0.00360 0.00042 0.00402 -3.00194 D153 -3.09374 0.00000 0.00382 -0.00067 0.00315 -3.09059 D154 1.10559 0.00004 0.00378 -0.00026 0.00352 1.10911 D155 -0.97295 0.00001 0.00349 -0.00016 0.00333 -0.96962 D156 -1.07723 -0.00010 -0.00646 0.00071 -0.00575 -1.08298 D157 3.11516 -0.00013 -0.00674 0.00074 -0.00600 3.10916 D158 1.01984 -0.00013 -0.00659 0.00055 -0.00604 1.01380 D159 -3.12517 0.00003 -0.00615 0.00173 -0.00442 -3.12958 D160 1.06723 -0.00001 -0.00643 0.00175 -0.00467 1.06255 D161 -1.02809 -0.00001 -0.00628 0.00157 -0.00471 -1.03280 D162 1.13852 0.00004 -0.00668 0.00267 -0.00401 1.13451 D163 -0.95227 0.00001 -0.00696 0.00269 -0.00427 -0.95654 D164 -3.04759 0.00000 -0.00680 0.00250 -0.00430 -3.05189 D165 3.08727 -0.00022 0.00070 -0.00321 -0.00251 3.08476 D166 -0.07916 -0.00006 0.00247 -0.00414 -0.00167 -0.08083 D167 0.07978 -0.00004 0.00093 -0.00093 -0.00001 0.07977 D168 -3.08665 0.00011 0.00269 -0.00186 0.00083 -3.08582 D169 -3.08010 0.00011 -0.00202 0.00340 0.00138 -3.07872 D170 -0.00962 0.00014 -0.00231 0.00331 0.00101 -0.00862 D171 -0.06782 0.00001 -0.00228 0.00117 -0.00111 -0.06893 D172 3.00266 0.00005 -0.00256 0.00108 -0.00148 3.00118 D173 3.11082 0.00002 0.00007 -0.00038 -0.00032 3.11050 D174 -0.03597 0.00006 0.00114 -0.00002 0.00111 -0.03486 D175 -0.00762 -0.00013 -0.00160 0.00049 -0.00111 -0.00873 D176 3.12877 -0.00009 -0.00053 0.00085 0.00032 3.12910 D177 0.24568 -0.00012 -0.00863 0.00324 -0.00539 0.24030 D178 2.29117 -0.00014 -0.00821 0.00285 -0.00536 2.28581 D179 -1.82402 -0.00037 -0.00916 0.00286 -0.00630 -1.83032 D180 -2.92033 0.00004 -0.00688 0.00233 -0.00455 -2.92488 D181 -0.87484 0.00001 -0.00646 0.00194 -0.00453 -0.87937 D182 1.29315 -0.00022 -0.00742 0.00195 -0.00547 1.28769 D183 3.13758 0.00000 -0.00094 0.00083 -0.00011 3.13747 D184 -0.02036 -0.00004 -0.00181 0.00075 -0.00106 -0.02142 D185 -0.00923 0.00004 0.00014 0.00119 0.00133 -0.00790 D186 3.11602 0.00000 -0.00074 0.00111 0.00037 3.11639 D187 -3.11164 0.00003 0.00113 0.00002 0.00115 -3.11050 D188 0.03291 0.00001 0.00040 -0.00051 -0.00011 0.03279 D189 0.01362 -0.00001 0.00025 -0.00006 0.00019 0.01381 D190 -3.12501 -0.00003 -0.00048 -0.00059 -0.00107 -3.12608 D191 0.01128 0.00000 0.00163 -0.00044 0.00119 0.01247 D192 -3.06156 -0.00003 0.00195 -0.00045 0.00150 -3.06006 D193 -3.12734 -0.00002 0.00090 -0.00098 -0.00008 -3.12742 D194 0.08300 -0.00006 0.00122 -0.00098 0.00024 0.08324 D195 0.60102 0.00010 0.01552 -0.00830 0.00721 0.60824 D196 2.68115 0.00009 0.01682 -0.00955 0.00727 2.68842 D197 -1.44736 0.00011 0.01527 -0.00891 0.00636 -1.44100 D198 -2.61153 0.00014 0.01522 -0.00835 0.00687 -2.60466 D199 -0.53140 0.00013 0.01652 -0.00960 0.00692 -0.52448 D200 1.62327 0.00015 0.01497 -0.00895 0.00602 1.62929 D201 -0.95548 0.00005 0.00206 0.00167 0.00373 -0.95174 D202 -3.04421 0.00010 0.00184 0.00212 0.00396 -3.04025 D203 1.15293 0.00007 0.00163 0.00225 0.00388 1.15681 D204 1.12182 -0.00009 0.00145 0.00156 0.00302 1.12484 D205 -0.96691 -0.00005 0.00123 0.00201 0.00324 -0.96367 D206 -3.05295 -0.00007 0.00102 0.00214 0.00316 -3.04980 D207 -3.12989 0.00001 0.00243 0.00162 0.00406 -3.12584 D208 1.06455 0.00006 0.00221 0.00207 0.00428 1.06884 D209 -1.02149 0.00003 0.00200 0.00220 0.00420 -1.01729 D210 -1.12798 0.00001 -0.00453 0.00375 -0.00078 -1.12877 D211 3.06384 0.00004 -0.00442 0.00387 -0.00055 3.06328 D212 0.96249 -0.00005 -0.00523 0.00395 -0.00128 0.96121 D213 3.07485 -0.00001 -0.00444 0.00387 -0.00057 3.07429 D214 0.98349 0.00002 -0.00433 0.00399 -0.00034 0.98315 D215 -1.11786 -0.00007 -0.00514 0.00407 -0.00107 -1.11893 D216 1.06646 -0.00001 -0.00592 0.00469 -0.00123 1.06522 D217 -1.02491 0.00003 -0.00581 0.00481 -0.00100 -1.02591 D218 -3.12626 -0.00006 -0.00662 0.00489 -0.00173 -3.12799 D219 -0.91382 0.00008 -0.00117 -0.00142 -0.00259 -0.91641 D220 -3.00637 0.00007 -0.00181 -0.00088 -0.00270 -3.00907 D221 1.20925 0.00000 -0.00223 -0.00106 -0.00329 1.20595 D222 1.18441 0.00004 -0.00065 -0.00170 -0.00235 1.18205 D223 -0.90815 0.00003 -0.00129 -0.00116 -0.00245 -0.91060 D224 -2.97571 -0.00005 -0.00172 -0.00133 -0.00305 -2.97876 D225 -3.06403 -0.00010 -0.00053 -0.00193 -0.00246 -3.06649 D226 1.12661 -0.00011 -0.00118 -0.00139 -0.00256 1.12404 D227 -0.94096 -0.00018 -0.00160 -0.00156 -0.00316 -0.94412 D228 -1.11603 0.00013 0.00585 0.00107 0.00692 -1.10911 D229 3.08020 0.00015 0.00629 0.00100 0.00729 3.08749 D230 0.97669 0.00016 0.00628 0.00089 0.00717 0.98386 D231 3.11551 0.00000 0.00556 0.00012 0.00568 3.12120 D232 1.02856 0.00001 0.00601 0.00005 0.00605 1.03461 D233 -1.07496 0.00002 0.00599 -0.00006 0.00593 -1.06902 D234 1.09840 -0.00005 0.00449 0.00110 0.00560 1.10399 D235 -0.98856 -0.00003 0.00494 0.00103 0.00597 -0.98259 D236 -3.09207 -0.00002 0.00492 0.00092 0.00585 -3.08623 D237 3.13411 -0.00039 0.00851 -0.01156 -0.00305 3.13106 D238 0.00318 -0.00029 0.01253 -0.01680 -0.00427 -0.00109 D239 -0.06446 0.00006 0.00290 -0.00087 0.00203 -0.06242 D240 3.08780 0.00016 0.00692 -0.00611 0.00081 3.08861 D241 3.13927 0.00024 -0.00706 0.00901 0.00195 3.14122 D242 -0.06989 0.00014 -0.00758 0.00804 0.00046 -0.06943 D243 0.04881 -0.00017 -0.00208 -0.00054 -0.00262 0.04619 D244 3.12283 -0.00027 -0.00260 -0.00151 -0.00411 3.11872 D245 -3.11180 -0.00003 -0.00226 0.00078 -0.00148 -3.11329 D246 0.03697 0.00008 -0.00148 0.00133 -0.00015 0.03682 D247 0.01996 -0.00012 -0.00598 0.00562 -0.00036 0.01960 D248 -3.11445 -0.00001 -0.00520 0.00616 0.00097 -3.11348 D249 -0.12890 -0.00034 -0.01538 0.00011 -0.01527 -0.14417 D250 1.92958 -0.00066 -0.01715 0.00057 -0.01659 1.91299 D251 -2.20326 -0.00059 -0.01734 0.00102 -0.01632 -2.21958 D252 3.02310 -0.00024 -0.01145 -0.00501 -0.01646 3.00664 D253 -1.20160 -0.00056 -0.01322 -0.00455 -0.01778 -1.21938 D254 0.94874 -0.00049 -0.01341 -0.00410 -0.01751 0.93123 D255 3.13457 -0.00001 -0.00039 0.00084 0.00045 3.13501 D256 0.00764 -0.00014 -0.00085 -0.00033 -0.00117 0.00647 D257 0.00023 0.00011 0.00040 0.00139 0.00179 0.00202 D258 -3.12670 -0.00002 -0.00006 0.00022 0.00017 -3.12653 D259 3.11780 0.00025 0.00341 0.00042 0.00383 3.12163 D260 -0.02425 0.00002 0.00172 -0.00116 0.00056 -0.02369 D261 -0.00915 0.00012 0.00296 -0.00075 0.00221 -0.00694 D262 3.13199 -0.00011 0.00127 -0.00233 -0.00106 3.13093 D263 -0.00454 0.00015 -0.00024 0.00159 0.00135 -0.00318 D264 -3.08108 0.00023 0.00016 0.00256 0.00272 -3.07837 D265 3.13660 -0.00009 -0.00193 0.00001 -0.00192 3.13468 D266 0.06005 0.00000 -0.00153 0.00098 -0.00056 0.05950 D267 0.48217 -0.00004 0.00463 -0.00692 -0.00230 0.47988 D268 2.54247 -0.00013 0.00508 -0.00776 -0.00268 2.53979 D269 -1.55471 0.00000 0.00529 -0.00778 -0.00249 -1.55719 D270 -2.72633 -0.00013 0.00417 -0.00789 -0.00372 -2.73005 D271 -0.66603 -0.00021 0.00463 -0.00873 -0.00410 -0.67014 D272 1.51997 -0.00008 0.00484 -0.00875 -0.00391 1.51606 D273 -0.99403 0.00008 0.00145 -0.00258 -0.00113 -0.99516 D274 -3.08410 0.00014 0.00097 -0.00219 -0.00122 -3.08532 D275 1.10999 0.00008 0.00043 -0.00191 -0.00148 1.10851 D276 1.07440 -0.00013 0.00002 -0.00194 -0.00192 1.07248 D277 -1.01567 -0.00007 -0.00046 -0.00155 -0.00202 -1.01768 D278 -3.10476 -0.00012 -0.00101 -0.00127 -0.00228 -3.10704 D279 3.11002 -0.00015 0.00005 -0.00223 -0.00218 3.10785 D280 1.01995 -0.00009 -0.00043 -0.00184 -0.00227 1.01769 D281 -1.06914 -0.00015 -0.00098 -0.00155 -0.00253 -1.07167 D282 -1.15001 0.00004 0.00184 -0.00120 0.00064 -1.14937 D283 3.05271 0.00008 0.00221 -0.00131 0.00089 3.05360 D284 0.95960 0.00004 0.00247 -0.00181 0.00066 0.96026 D285 3.04919 -0.00014 -0.00001 -0.00014 -0.00015 3.04904 D286 0.96872 -0.00010 0.00036 -0.00025 0.00010 0.96882 D287 -1.12439 -0.00014 0.00062 -0.00075 -0.00013 -1.12451 D288 1.01351 0.00009 0.00036 0.00055 0.00091 1.01442 D289 -1.06695 0.00013 0.00072 0.00044 0.00116 -1.06579 D290 3.12313 0.00009 0.00099 -0.00006 0.00093 3.12406 D291 -0.91385 0.00008 0.00185 -0.00177 0.00008 -0.91377 D292 -2.99652 0.00010 0.00191 -0.00182 0.00009 -2.99643 D293 1.20838 0.00005 0.00146 -0.00181 -0.00036 1.20802 D294 1.16793 -0.00005 0.00205 -0.00259 -0.00054 1.16739 D295 -0.91474 -0.00003 0.00210 -0.00263 -0.00053 -0.91528 D296 -2.99303 -0.00008 0.00165 -0.00263 -0.00097 -2.99401 D297 -3.08347 -0.00010 0.00215 -0.00248 -0.00033 -3.08379 D298 1.11705 -0.00009 0.00220 -0.00252 -0.00032 1.11673 D299 -0.96125 -0.00013 0.00176 -0.00251 -0.00076 -0.96200 D300 -1.09605 0.00011 0.00112 -0.00018 0.00093 -1.09512 D301 3.09607 0.00011 0.00085 0.00006 0.00090 3.09697 D302 1.00100 0.00013 0.00112 -0.00006 0.00106 1.00206 D303 3.14131 0.00003 0.00122 -0.00061 0.00061 -3.14126 D304 1.05025 0.00003 0.00095 -0.00037 0.00058 1.05083 D305 -1.04482 0.00005 0.00122 -0.00048 0.00074 -1.04408 D306 1.12427 -0.00011 0.00025 -0.00029 -0.00005 1.12422 D307 -0.96679 -0.00011 -0.00002 -0.00005 -0.00008 -0.96687 D308 -3.06186 -0.00009 0.00025 -0.00017 0.00008 -3.06178 Item Value Threshold Converged? Maximum Force 0.001584 0.000450 NO RMS Force 0.000210 0.000300 YES Maximum Displacement 0.073285 0.001800 NO RMS Displacement 0.012367 0.001200 NO Predicted change in Energy=-6.871188D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 22:42:21 2017, MaxMem= 2147483648 cpu: 115.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.66D-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 0.004165 -0.015141 -1.093601 2 33 0 -1.868473 -0.125743 0.874752 3 33 0 1.871237 0.124961 0.877487 4 6 0 -3.572950 -0.945033 0.198562 5 6 0 -3.573481 -2.157586 -0.537728 6 6 0 -4.801634 -2.718795 -0.923342 7 1 0 -4.804339 -3.633264 -1.513076 8 6 0 -6.010348 -2.133257 -0.563701 9 1 0 -6.952757 -2.581470 -0.875003 10 6 0 -6.006492 -0.979109 0.217460 11 1 0 -6.954639 -0.541714 0.519959 12 6 0 -4.808196 -0.372957 0.616035 13 6 0 -2.304400 -2.891521 -0.969907 14 1 0 -1.453984 -2.480102 -0.416991 15 6 0 -2.335481 -4.395922 -0.634939 16 1 0 -2.538168 -4.558003 0.430975 17 1 0 -1.362243 -4.840473 -0.877127 18 1 0 -3.104414 -4.923510 -1.214438 19 6 0 -2.036978 -2.689651 -2.476010 20 1 0 -2.840169 -3.152768 -3.066360 21 1 0 -1.081933 -3.152811 -2.760767 22 1 0 -1.996608 -1.625333 -2.738219 23 6 0 -4.869555 0.828533 1.562551 24 1 0 -4.013738 1.479889 1.352933 25 6 0 -6.128746 1.705030 1.428688 26 1 0 -6.299585 2.025764 0.393559 27 1 0 -6.010087 2.600953 2.051659 28 1 0 -7.027253 1.178225 1.777688 29 6 0 -4.743714 0.327649 3.019369 30 1 0 -5.599430 -0.316390 3.265290 31 1 0 -4.733747 1.175127 3.719290 32 1 0 -3.822555 -0.250363 3.158725 33 6 0 -1.862738 1.773093 0.114234 34 6 0 -2.414278 2.169430 -1.145091 35 6 0 -2.352312 3.522397 -1.521394 36 1 0 -2.794290 3.821330 -2.469827 37 6 0 -1.737446 4.474092 -0.719475 38 1 0 -1.700680 5.516576 -1.032020 39 6 0 -1.153317 4.081577 0.484883 40 1 0 -0.658710 4.826147 1.103059 41 6 0 -1.195664 2.752551 0.916977 42 6 0 -3.087804 1.217924 -2.131228 43 1 0 -2.952576 0.194779 -1.774600 44 6 0 -4.603787 1.483909 -2.209672 45 1 0 -5.071370 1.392327 -1.226950 46 1 0 -5.079414 0.758850 -2.883327 47 1 0 -4.792519 2.495308 -2.596112 48 6 0 -2.476478 1.303687 -3.546030 49 1 0 -2.668694 2.282005 -4.006033 50 1 0 -2.928896 0.536117 -4.188393 51 1 0 -1.390982 1.142899 -3.524076 52 6 0 -0.599507 2.418950 2.282839 53 1 0 -0.360861 1.351094 2.300200 54 6 0 0.713655 3.156565 2.595788 55 1 0 1.448494 3.020579 1.793898 56 1 0 1.140500 2.754266 3.523433 57 1 0 0.556624 4.233888 2.741866 58 6 0 -1.653413 2.673936 3.379736 59 1 0 -1.937146 3.735760 3.395021 60 1 0 -1.250766 2.407010 4.366918 61 1 0 -2.553341 2.074950 3.199291 62 6 0 3.569267 0.951896 0.193584 63 6 0 3.562739 2.156375 -0.555499 64 6 0 4.787946 2.720760 -0.946361 65 1 0 4.785285 3.628808 -1.545981 66 6 0 5.999925 2.146718 -0.579873 67 1 0 6.939645 2.597178 -0.896008 68 6 0 6.002840 1.000784 0.213498 69 1 0 6.953489 0.572646 0.521558 70 6 0 4.808116 0.391964 0.617861 71 6 0 2.290461 2.878375 -0.999211 72 1 0 1.439050 2.465765 -0.448729 73 6 0 2.311390 4.384823 -0.673521 74 1 0 2.509839 4.553559 0.392101 75 1 0 1.335967 4.821930 -0.920383 76 1 0 3.079131 4.913376 -1.253644 77 6 0 2.032645 2.663574 -2.504923 78 1 0 2.835314 3.127017 -3.095542 79 1 0 1.076051 3.118388 -2.797200 80 1 0 1.999656 1.596810 -2.758852 81 6 0 4.876562 -0.799338 1.576518 82 1 0 4.029533 -1.462109 1.365855 83 6 0 6.146490 -1.662333 1.460962 84 1 0 6.331945 -1.988358 0.430094 85 1 0 6.030854 -2.555079 2.089064 86 1 0 7.035454 -1.123601 1.815922 87 6 0 4.734692 -0.286240 3.027949 88 1 0 5.583651 0.366141 3.275030 89 1 0 4.725141 -1.127572 3.735206 90 1 0 3.808200 0.286218 3.155176 91 6 0 1.863452 -1.775732 0.117303 92 6 0 2.414425 -2.175495 -1.141662 93 6 0 2.342235 -3.527284 -1.520449 94 1 0 2.786827 -3.828773 -2.466759 95 6 0 1.712852 -4.473947 -0.724557 96 1 0 1.663854 -5.514648 -1.041350 97 6 0 1.128701 -4.078659 0.479140 98 1 0 0.620610 -4.819640 1.090317 99 6 0 1.186575 -2.752528 0.917635 100 6 0 3.100472 -1.228374 -2.122738 101 1 0 2.962559 -0.204709 -1.769483 102 6 0 4.616569 -1.498265 -2.180413 103 1 0 5.069408 -1.409454 -1.190503 104 1 0 5.103339 -0.772858 -2.845599 105 1 0 4.808865 -2.509438 -2.565739 106 6 0 2.505184 -1.314798 -3.543600 107 1 0 2.693144 -2.296159 -3.998600 108 1 0 2.971190 -0.553142 -4.183276 109 1 0 1.420901 -1.144225 -3.533080 110 6 0 0.596379 -2.415296 2.285619 111 1 0 0.338594 -1.351692 2.294748 112 6 0 -0.700160 -3.171004 2.621663 113 1 0 -1.443119 -3.061279 1.823109 114 1 0 -1.127062 -2.760196 3.545504 115 1 0 -0.523094 -4.242680 2.785395 116 6 0 1.667252 -2.640289 3.373051 117 1 0 1.961140 -3.699024 3.403417 118 1 0 1.275220 -2.359235 4.360590 119 1 0 2.558539 -2.035865 3.169884 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762819 0.0448591 0.0390067 Leave Link 202 at Wed Mar 8 22:42:22 2017, MaxMem= 2147483648 cpu: 0.0 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9622.5132509349 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= -0.3536740767 Hartrees. Nuclear repulsion after empirical dispersion term = 9622.1595768582 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 22:42:22 2017, MaxMem= 2147483648 cpu: 1.0 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135848 LenP2D= 282361. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.95D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.07D-06 EigRej= 9.91D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.6817045911 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= 1524 1533 1543 1547 1550 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 22:52:15 2017, MaxMem= 2147483648 cpu: 3264.7 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 22:52:16 2017, MaxMem= 2147483648 cpu: 4.5 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000566 -0.000128 -0.000011 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.78961118548 Leave Link 401 at Wed Mar 8 22:53:02 2017, MaxMem= 2147483648 cpu: 259.0 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.66007391315 DIIS: error= 2.68D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66007391315 IErMin= 1 ErrMin= 2.68D-04 ErrMax= 2.68D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.76D-04 BMatP= 3.76D-04 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.68D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.446 Goal= None Shift= 0.000 RMSDP=3.46D-05 MaxDP=7.72D-03 OVMax= 3.20D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 3.46D-05 CP: 1.00D+00 E= -6346.66067132979 Delta-E= -0.000597416642 Rises=F Damp=F DIIS: error= 3.63D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66067132979 IErMin= 2 ErrMin= 3.63D-05 ErrMax= 3.63D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.93D-06 BMatP= 3.76D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.162D-01 0.984D+00 Coeff: 0.162D-01 0.984D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=9.13D-06 MaxDP=1.30D-03 DE=-5.97D-04 OVMax= 1.90D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 8.98D-06 CP: 1.00D+00 9.52D-01 E= -6346.66063548319 Delta-E= 0.000035846593 Rises=F Damp=F DIIS: error= 1.09D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66067132979 IErMin= 2 ErrMin= 3.63D-05 ErrMax= 1.09D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-05 BMatP= 5.93D-06 IDIUse=3 WtCom= 4.89D-01 WtEn= 5.11D-01 Coeff-Com: -0.127D-02 0.722D+00 0.280D+00 Coeff-En: 0.000D+00 0.800D+00 0.200D+00 Coeff: -0.620D-03 0.762D+00 0.239D+00 Gap= 0.074 Goal= None Shift= 0.000 RMSDP=5.05D-06 MaxDP=7.27D-04 DE= 3.58D-05 OVMax= 1.33D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -6346.66162316007 Delta-E= -0.000987676880 Rises=F Damp=F DIIS: error= 3.99D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66162316007 IErMin= 1 ErrMin= 3.99D-05 ErrMax= 3.99D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.14D-06 BMatP= 9.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.05D-06 MaxDP=7.27D-04 DE=-9.88D-04 OVMax= 1.55D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -6346.66163023720 Delta-E= -0.000007077128 Rises=F Damp=F DIIS: error= 1.94D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66163023720 IErMin= 2 ErrMin= 1.94D-05 ErrMax= 1.94D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.80D-06 BMatP= 9.14D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.282D+00 0.718D+00 Coeff: 0.282D+00 0.718D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.82D-06 MaxDP=4.99D-04 DE=-7.08D-06 OVMax= 8.76D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.79D-06 CP: 1.00D+00 9.82D-01 E= -6346.66162838132 Delta-E= 0.000001855880 Rises=F Damp=F DIIS: error= 2.57D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66163023720 IErMin= 2 ErrMin= 1.94D-05 ErrMax= 2.57D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.50D-06 BMatP= 2.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.164D-01 0.555D+00 0.429D+00 Coeff: 0.164D-01 0.555D+00 0.429D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.91D-06 MaxDP=2.52D-04 DE= 1.86D-06 OVMax= 5.28D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 9.91D-01 6.15D-01 E= -6346.66163310404 Delta-E= -0.000004722720 Rises=F Damp=F DIIS: error= 1.17D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66163310404 IErMin= 4 ErrMin= 1.17D-05 ErrMax= 1.17D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.58D-07 BMatP= 2.80D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.446D-02 0.349D+00 0.301D+00 0.354D+00 Coeff: -0.446D-02 0.349D+00 0.301D+00 0.354D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.07D-07 MaxDP=5.85D-05 DE=-4.72D-06 OVMax= 1.78D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.68D-07 CP: 1.00D+00 9.94D-01 5.83D-01 7.39D-01 E= -6346.66163347968 Delta-E= -0.000000375641 Rises=F Damp=F DIIS: error= 3.48D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66163347968 IErMin= 5 ErrMin= 3.48D-06 ErrMax= 3.48D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.11D-08 BMatP= 3.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.461D-02 0.186D+00 0.165D+00 0.247D+00 0.407D+00 Coeff: -0.461D-02 0.186D+00 0.165D+00 0.247D+00 0.407D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=3.94D-05 DE=-3.76D-07 OVMax= 6.09D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.18D-07 CP: 1.00D+00 9.96D-01 5.80D-01 6.89D-01 6.83D-01 E= -6346.66163351047 Delta-E= -0.000000030790 Rises=F Damp=F DIIS: error= 8.84D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.66163351047 IErMin= 6 ErrMin= 8.84D-07 ErrMax= 8.84D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.12D-09 BMatP= 3.11D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.222D-02 0.682D-01 0.616D-01 0.107D+00 0.267D+00 0.498D+00 Coeff: -0.222D-02 0.682D-01 0.616D-01 0.107D+00 0.267D+00 0.498D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.97D-08 MaxDP=1.21D-05 DE=-3.08D-08 OVMax= 1.74D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.98D-08 CP: 1.00D+00 9.96D-01 5.74D-01 6.74D-01 6.97D-01 CP: 7.62D-01 E= -6346.66163351392 Delta-E= -0.000000003445 Rises=F Damp=F DIIS: error= 3.40D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66163351392 IErMin= 7 ErrMin= 3.40D-07 ErrMax= 3.40D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.87D-10 BMatP= 3.12D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.885D-03 0.233D-01 0.213D-01 0.421D-01 0.130D+00 0.333D+00 Coeff-Com: 0.452D+00 Coeff: -0.885D-03 0.233D-01 0.213D-01 0.421D-01 0.130D+00 0.333D+00 Coeff: 0.452D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.10D-08 MaxDP=2.63D-06 DE=-3.45D-09 OVMax= 6.86D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.69D-08 CP: 1.00D+00 9.96D-01 5.76D-01 6.69D-01 6.85D-01 CP: 7.99D-01 8.28D-01 E= -6346.66163351502 Delta-E= -0.000000001099 Rises=F Damp=F DIIS: error= 1.85D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.66163351502 IErMin= 8 ErrMin= 1.85D-07 ErrMax= 1.85D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.18D-10 BMatP= 4.87D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.330D-03 0.699D-02 0.647D-02 0.150D-01 0.553D-01 0.171D+00 Coeff-Com: 0.342D+00 0.403D+00 Coeff: -0.330D-03 0.699D-02 0.647D-02 0.150D-01 0.553D-01 0.171D+00 Coeff: 0.342D+00 0.403D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.04D-08 MaxDP=2.16D-06 DE=-1.10D-09 OVMax= 3.13D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.39D-09 CP: 1.00D+00 9.96D-01 5.76D-01 6.73D-01 6.87D-01 CP: 7.77D-01 8.21D-01 6.17D-01 E= -6346.66163351409 Delta-E= 0.000000000924 Rises=F Damp=F DIIS: error= 6.44D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -6346.66163351502 IErMin= 9 ErrMin= 6.44D-08 ErrMax= 6.44D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.37D-11 BMatP= 1.18D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.119D-03 0.192D-02 0.182D-02 0.509D-02 0.217D-01 0.741D-01 Coeff-Com: 0.175D+00 0.285D+00 0.435D+00 Coeff: -0.119D-03 0.192D-02 0.182D-02 0.509D-02 0.217D-01 0.741D-01 Coeff: 0.175D+00 0.285D+00 0.435D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.33D-09 MaxDP=3.36D-07 DE= 9.24D-10 OVMax= 1.24D-06 SCF Done: E(RB97D) = -6346.66163351 A.U. after 12 cycles NFock= 12 Conv=0.33D-08 -V/T= 2.0026 KE= 6.329900805943D+03 PE=-3.428685699307D+04 EE= 1.198813497675D+04 Leave Link 502 at Wed Mar 8 23:03:25 2017, MaxMem= 2147483648 cpu: 3469.9 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135848 LenP2D= 282361. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 23:03:34 2017, MaxMem= 2147483648 cpu: 52.2 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 23:03:34 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 23:05:17 2017, MaxMem= 2147483648 cpu: 578.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.74743308D-02-1.30477482D-02-5.11556093D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000155485 0.000200137 0.000119285 2 33 0.000109743 -0.000099288 0.000040973 3 33 -0.000082250 -0.000133913 -0.000024551 4 6 0.000044780 0.000056273 -0.000020646 5 6 0.000028922 0.000073499 0.000145256 6 6 0.000121334 -0.000000167 0.000038149 7 1 0.000104189 -0.000087553 -0.000069138 8 6 -0.000010105 -0.000036401 -0.000032837 9 1 -0.000020656 -0.000054577 -0.000002550 10 6 -0.000100489 0.000026655 -0.000058577 11 1 -0.000107077 -0.000015556 0.000072824 12 6 0.000108319 0.000168004 -0.000112479 13 6 0.000191857 -0.000056161 -0.000276440 14 1 0.000004765 -0.000107556 -0.000009546 15 6 -0.000168224 -0.000181795 0.000031737 16 1 -0.000015906 0.000067101 -0.000022381 17 1 0.000050032 0.000064131 0.000050519 18 1 -0.000067058 0.000017893 -0.000022567 19 6 0.000005756 -0.000185483 0.000095419 20 1 0.000012298 0.000064695 -0.000013721 21 1 0.000014032 0.000044832 0.000092578 22 1 -0.000136536 0.000075857 -0.000033995 23 6 -0.000096094 0.000080231 -0.000003787 24 1 -0.000101936 -0.000083195 0.000069594 25 6 0.000003376 -0.000104731 0.000008770 26 1 0.000074146 0.000045202 0.000022328 27 1 -0.000036628 0.000043748 0.000013376 28 1 -0.000022828 0.000083785 0.000022174 29 6 -0.000010210 0.000037026 -0.000034502 30 1 0.000018029 0.000019286 0.000029486 31 1 -0.000012005 -0.000003366 -0.000037478 32 1 0.000017471 -0.000007574 -0.000024796 33 6 -0.000035370 0.000007504 -0.000107921 34 6 0.000110255 -0.000018564 0.000169460 35 6 -0.000036517 -0.000052235 0.000049755 36 1 -0.000048711 0.000022921 -0.000056424 37 6 -0.000071038 0.000052256 -0.000077333 38 1 -0.000012218 0.000045499 -0.000069186 39 6 0.000086263 0.000024436 -0.000011941 40 1 -0.000028466 0.000125710 0.000083406 41 6 0.000024693 -0.000299780 0.000091654 42 6 -0.000038869 -0.000090160 -0.000082688 43 1 0.000043547 0.000042210 0.000011017 44 6 -0.000036686 -0.000012305 -0.000029946 45 1 0.000048083 0.000018578 0.000077682 46 1 0.000025002 0.000022081 -0.000020148 47 1 0.000003933 -0.000020951 -0.000011244 48 6 -0.000030147 -0.000030889 -0.000112509 49 1 0.000029787 -0.000004877 0.000046666 50 1 0.000004394 -0.000013357 0.000015868 51 1 -0.000040793 -0.000010914 -0.000015517 52 6 0.000169041 0.000210126 0.000136410 53 1 0.000001361 -0.000002613 0.000029657 54 6 -0.000079983 0.000114682 -0.000115529 55 1 -0.000011459 -0.000036859 -0.000066897 56 1 0.000041566 0.000010979 0.000019120 57 1 0.000046077 -0.000002074 -0.000007827 58 6 0.000013472 0.000087527 0.000002568 59 1 0.000007736 -0.000024031 0.000047839 60 1 0.000034085 -0.000001625 -0.000036648 61 1 -0.000041305 -0.000105276 -0.000101492 62 6 0.000216063 -0.000125100 0.000136526 63 6 -0.000121218 -0.000135779 0.000064300 64 6 -0.000166289 0.000070472 0.000014555 65 1 -0.000071174 0.000003448 -0.000100827 66 6 0.000074518 -0.000018160 -0.000028115 67 1 0.000023703 0.000060396 -0.000019416 68 6 0.000073755 0.000096246 -0.000103491 69 1 0.000058645 0.000045667 0.000009280 70 6 -0.000115866 -0.000059914 0.000017901 71 6 0.000063013 -0.000083962 -0.000110383 72 1 0.000083816 0.000058348 0.000050441 73 6 0.000046391 0.000139608 0.000015376 74 1 0.000002095 -0.000038528 0.000011964 75 1 -0.000071186 -0.000021828 0.000009049 76 1 0.000048352 -0.000005348 -0.000025913 77 6 -0.000063667 -0.000007132 -0.000025831 78 1 0.000004235 -0.000009938 0.000037685 79 1 -0.000023687 0.000026008 0.000002953 80 1 0.000026921 0.000000622 0.000013725 81 6 -0.000164869 -0.000028637 0.000019436 82 1 -0.000005729 0.000023290 -0.000013640 83 6 0.000103375 -0.000033544 0.000116842 84 1 -0.000101048 -0.000069719 -0.000054353 85 1 0.000072765 -0.000015672 0.000030859 86 1 0.000007019 -0.000001530 0.000021326 87 6 -0.000027669 -0.000136425 -0.000001656 88 1 -0.000011752 0.000023629 -0.000014775 89 1 0.000046977 -0.000002514 -0.000030140 90 1 0.000024094 -0.000011309 -0.000007921 91 6 0.000015555 -0.000235716 0.000257767 92 6 0.000020492 0.000164832 0.000209527 93 6 0.000092958 0.000037517 -0.000039773 94 1 0.000004603 -0.000092737 -0.000040817 95 6 -0.000013485 -0.000091262 0.000054213 96 1 0.000048603 -0.000049713 0.000010862 97 6 -0.000092274 -0.000100392 0.000039029 98 1 0.000075000 0.000005473 0.000237006 99 6 -0.000267929 0.000432670 -0.000374765 100 6 0.000166928 0.000020012 0.000092449 101 1 0.000011677 0.000148374 0.000003336 102 6 0.000025170 0.000071147 -0.000034566 103 1 0.000007425 -0.000012932 -0.000002287 104 1 0.000013345 -0.000015722 -0.000012656 105 1 -0.000055802 -0.000052043 -0.000015277 106 6 -0.000125781 -0.000050464 -0.000234755 107 1 0.000030559 0.000080741 -0.000005667 108 1 -0.000014156 -0.000016414 -0.000010263 109 1 0.000040738 0.000003699 -0.000039302 110 6 0.000095165 0.000069081 0.000140527 111 1 0.000200577 0.000049403 -0.000023292 112 6 -0.000102656 -0.000155770 -0.000080111 113 1 -0.000038175 0.000033853 -0.000052167 114 1 -0.000028017 0.000013439 0.000009457 115 1 0.000009905 0.000009040 -0.000053932 116 6 -0.000080391 -0.000083380 0.000103887 117 1 0.000004594 0.000036672 -0.000013896 118 1 -0.000033150 -0.000062042 -0.000022608 119 1 0.000013645 0.000030902 -0.000048014 ------------------------------------------------------------------- Cartesian Forces: Max 0.000432670 RMS 0.000084391 Leave Link 716 at Wed Mar 8 23:05:17 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.001309452 RMS 0.000119828 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 = .11983D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 20 22 23 24 25 26 27 28 29 30 31 DE= -7.47D-05 DEPred=-6.87D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 6.89D-02 DXNew= 1.1892D-01 2.0660D-01 Trust test= 1.09D+00 RLast= 6.89D-02 DXMaxT set to 1.19D-01 ITU= 1 -1 1 0 1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 -1 ITU= 1 0 -1 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00198 0.00269 0.00279 0.00284 0.00301 Eigenvalues --- 0.00313 0.00320 0.00337 0.00354 0.00389 Eigenvalues --- 0.00394 0.00403 0.00407 0.00409 0.00453 Eigenvalues --- 0.00463 0.00471 0.00495 0.00523 0.00539 Eigenvalues --- 0.00552 0.00710 0.00867 0.01072 0.01155 Eigenvalues --- 0.01180 0.01246 0.01328 0.01340 0.01352 Eigenvalues --- 0.01391 0.01437 0.01525 0.01627 0.01731 Eigenvalues --- 0.01908 0.01995 0.02103 0.02115 0.02191 Eigenvalues --- 0.02253 0.02278 0.02285 0.02310 0.02340 Eigenvalues --- 0.02345 0.02348 0.02354 0.02373 0.02382 Eigenvalues --- 0.02392 0.02401 0.02424 0.02439 0.02454 Eigenvalues --- 0.02473 0.02480 0.02950 0.03143 0.03302 Eigenvalues --- 0.03437 0.03730 0.03809 0.03854 0.03887 Eigenvalues --- 0.03936 0.03985 0.04111 0.04254 0.04828 Eigenvalues --- 0.04892 0.04940 0.04958 0.04994 0.05007 Eigenvalues --- 0.05031 0.05076 0.05147 0.05298 0.05315 Eigenvalues --- 0.05360 0.05401 0.05416 0.05419 0.05427 Eigenvalues --- 0.05453 0.05482 0.05486 0.05505 0.05506 Eigenvalues --- 0.05521 0.05529 0.05554 0.05602 0.05618 Eigenvalues --- 0.05626 0.05629 0.05632 0.05640 0.05642 Eigenvalues --- 0.05646 0.05649 0.05658 0.05663 0.05674 Eigenvalues --- 0.05681 0.05694 0.05704 0.05711 0.05719 Eigenvalues --- 0.05729 0.05752 0.05764 0.05772 0.05784 Eigenvalues --- 0.05829 0.05899 0.06031 0.07068 0.07312 Eigenvalues --- 0.08302 0.10235 0.11716 0.12022 0.12929 Eigenvalues --- 0.13485 0.13873 0.14290 0.14425 0.14688 Eigenvalues --- 0.15014 0.15393 0.15730 0.15770 0.15904 Eigenvalues --- 0.15958 0.15996 0.15997 0.15997 0.15998 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 0.16001 Eigenvalues --- 0.16002 0.16004 0.16007 0.16007 0.16017 Eigenvalues --- 0.16021 0.16042 0.16049 0.16068 0.16081 Eigenvalues --- 0.16108 0.16147 0.16204 0.16245 0.16276 Eigenvalues --- 0.16478 0.16631 0.16830 0.17125 0.17591 Eigenvalues --- 0.17680 0.17906 0.18242 0.18311 0.18497 Eigenvalues --- 0.18591 0.18737 0.18911 0.19284 0.19806 Eigenvalues --- 0.19929 0.21099 0.22028 0.22108 0.22135 Eigenvalues --- 0.22199 0.23412 0.23476 0.23510 0.23589 Eigenvalues --- 0.24048 0.24650 0.24706 0.24831 0.24876 Eigenvalues --- 0.24908 0.25197 0.25858 0.26199 0.26629 Eigenvalues --- 0.27147 0.28518 0.28661 0.28797 0.28836 Eigenvalues --- 0.28928 0.29010 0.29035 0.29411 0.29505 Eigenvalues --- 0.29607 0.29622 0.29640 0.29661 0.29695 Eigenvalues --- 0.29796 0.29863 0.30010 0.30132 0.30342 Eigenvalues --- 0.30409 0.30689 0.30745 0.30814 0.32727 Eigenvalues --- 0.34578 0.35570 0.37473 0.38719 0.39410 Eigenvalues --- 0.39909 0.40594 0.40926 0.41864 0.42212 Eigenvalues --- 0.43499 0.43918 0.44262 0.44758 0.45205 Eigenvalues --- 0.45635 0.46699 0.47062 0.47244 0.47537 Eigenvalues --- 0.47593 0.47630 0.47698 0.47722 0.47798 Eigenvalues --- 0.47869 0.47986 0.48178 0.48281 0.48605 Eigenvalues --- 0.48643 0.48838 0.49972 0.50117 0.50381 Eigenvalues --- 0.50467 0.50693 0.50769 0.51112 0.51128 Eigenvalues --- 0.51173 0.51182 0.51222 0.51231 0.51255 Eigenvalues --- 0.51278 0.51282 0.51284 0.51293 0.51295 Eigenvalues --- 0.51306 0.51316 0.51319 0.51329 0.51334 Eigenvalues --- 0.51339 0.51341 0.51355 0.51365 0.51372 Eigenvalues --- 0.51377 0.51385 0.51398 0.51406 0.51414 Eigenvalues --- 0.51422 0.51425 0.51430 0.51431 0.51447 Eigenvalues --- 0.51467 0.51468 0.51475 0.51491 0.51502 Eigenvalues --- 0.51516 0.51529 0.51547 0.51578 0.51601 Eigenvalues --- 0.51625 0.52068 0.52098 0.52864 0.57473 Eigenvalues --- 0.57524 0.57580 0.57612 0.57617 0.57654 Eigenvalues --- 0.57715 0.57790 0.57800 0.57837 0.57889 Eigenvalues --- 0.60070 0.62143 0.73228 0.78819 0.89718 Eigenvalues --- 1.31327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 31 30 29 28 27 RFO step: Lambda=-1.76523105D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 9.28D-05 SmlDif= 1.00D-05 RMS Error= 0.3230060002D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.94971 -0.01531 0.10889 -0.05040 0.00711 Iteration 1 RMS(Cart)= 0.01823515 RMS(Int)= 0.00006605 Iteration 2 RMS(Cart)= 0.00014866 RMS(Int)= 0.00000208 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000208 ITry= 1 IFail=0 DXMaxC= 8.85D-02 DCOld= 1.00D+10 DXMaxT= 1.19D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.13833 -0.00024 -0.00004 -0.00459 -0.00463 5.13369 R2 5.13740 -0.00006 -0.00006 -0.00275 -0.00281 5.13460 R3 3.79535 0.00004 0.00005 -0.00105 -0.00100 3.79435 R4 3.86540 -0.00001 -0.00005 -0.00119 -0.00124 3.86416 R5 3.79588 -0.00016 -0.00003 -0.00130 -0.00133 3.79455 R6 3.86844 -0.00021 -0.00012 -0.00151 -0.00163 3.86681 R7 2.68075 0.00022 0.00001 0.00042 0.00043 2.68119 R8 2.69071 0.00014 -0.00003 0.00045 0.00043 2.69114 R9 2.65371 -0.00001 0.00001 0.00005 0.00006 2.65377 R10 2.88826 -0.00003 -0.00001 -0.00001 -0.00002 2.88824 R11 2.05628 0.00015 0.00002 0.00044 0.00046 2.05675 R12 2.62746 0.00009 0.00001 0.00035 0.00036 2.62782 R13 2.05793 0.00006 0.00002 0.00043 0.00044 2.05837 R14 2.63363 0.00014 0.00000 0.00049 0.00049 2.63412 R15 2.05434 0.00012 0.00003 0.00045 0.00048 2.05482 R16 2.64710 0.00016 0.00000 0.00043 0.00042 2.64752 R17 2.89272 0.00015 -0.00004 0.00084 0.00080 2.89352 R18 2.06853 -0.00009 0.00000 -0.00035 -0.00035 2.06818 R19 2.91312 -0.00005 0.00002 -0.00030 -0.00027 2.91284 R20 2.91570 -0.00015 -0.00002 0.00022 0.00020 2.91590 R21 2.07313 -0.00001 0.00000 -0.00005 -0.00005 2.07308 R22 2.07308 0.00005 0.00000 0.00001 0.00001 2.07310 R23 2.07477 0.00001 0.00000 -0.00004 -0.00004 2.07473 R24 2.07707 -0.00006 0.00000 -0.00012 -0.00012 2.07695 R25 2.07673 0.00000 0.00000 -0.00006 -0.00006 2.07667 R26 2.07281 0.00013 0.00000 0.00003 0.00004 2.07285 R27 2.07063 -0.00014 0.00000 -0.00038 -0.00039 2.07024 R28 2.91026 -0.00004 0.00000 0.00008 0.00008 2.91034 R29 2.92086 -0.00005 -0.00001 -0.00001 -0.00002 2.92084 R30 2.07315 -0.00005 0.00000 -0.00007 -0.00007 2.07307 R31 2.07427 0.00005 0.00001 -0.00011 -0.00010 2.07417 R32 2.07581 -0.00003 0.00000 -0.00015 -0.00015 2.07566 R33 2.07656 0.00000 0.00000 -0.00010 -0.00010 2.07646 R34 2.07716 -0.00001 0.00000 -0.00004 -0.00005 2.07711 R35 2.07186 0.00001 0.00001 -0.00006 -0.00005 2.07181 R36 2.70381 -0.00001 -0.00004 -0.00010 -0.00013 2.70368 R37 2.70483 0.00007 -0.00002 0.00039 0.00036 2.70520 R38 2.65637 0.00009 0.00001 0.00032 0.00033 2.65669 R39 2.88545 0.00017 0.00000 0.00022 0.00022 2.88567 R40 2.05644 0.00006 0.00002 0.00044 0.00046 2.05691 R41 2.62315 0.00007 0.00002 0.00031 0.00033 2.62349 R42 2.05781 0.00007 0.00002 0.00045 0.00047 2.05828 R43 2.63598 0.00014 0.00001 0.00066 0.00067 2.63665 R44 2.05378 0.00014 0.00003 0.00044 0.00047 2.05424 R45 2.64211 0.00015 0.00001 0.00020 0.00021 2.64232 R46 2.88595 0.00006 -0.00001 0.00026 0.00025 2.88619 R47 2.06344 0.00001 0.00000 -0.00006 -0.00006 2.06338 R48 2.91233 -0.00004 0.00001 -0.00007 -0.00006 2.91227 R49 2.91701 0.00005 -0.00001 0.00034 0.00033 2.91734 R50 2.06384 0.00006 0.00000 0.00010 0.00010 2.06394 R51 2.07504 -0.00001 0.00000 -0.00008 -0.00008 2.07496 R52 2.07688 -0.00001 0.00000 -0.00006 -0.00007 2.07681 R53 2.07496 -0.00005 0.00000 -0.00013 -0.00013 2.07483 R54 2.07567 0.00001 0.00000 -0.00008 -0.00008 2.07559 R55 2.07409 -0.00004 0.00000 -0.00008 -0.00008 2.07400 R56 2.06799 0.00001 -0.00001 -0.00002 -0.00003 2.06796 R57 2.90699 0.00008 -0.00001 0.00057 0.00056 2.90755 R58 2.91466 -0.00007 0.00000 -0.00005 -0.00004 2.91462 R59 2.07139 0.00004 0.00000 0.00009 0.00009 2.07148 R60 2.07403 0.00004 0.00001 -0.00011 -0.00011 2.07392 R61 2.07579 -0.00003 0.00000 -0.00015 -0.00015 2.07565 R62 2.07716 -0.00003 0.00000 -0.00014 -0.00014 2.07702 R63 2.07690 -0.00002 0.00000 -0.00005 -0.00005 2.07684 R64 2.07114 0.00010 0.00000 0.00026 0.00026 2.07140 R65 2.68044 0.00002 -0.00002 0.00044 0.00042 2.68086 R66 2.69131 -0.00020 -0.00002 -0.00019 -0.00021 2.69109 R67 2.65400 -0.00001 0.00002 -0.00004 -0.00002 2.65397 R68 2.88878 -0.00007 -0.00003 0.00010 0.00008 2.88886 R69 2.05633 0.00011 0.00002 0.00043 0.00046 2.05679 R70 2.62715 0.00017 0.00001 0.00057 0.00059 2.62774 R71 2.05792 0.00006 0.00002 0.00045 0.00047 2.05839 R72 2.63385 0.00017 0.00002 0.00027 0.00030 2.63415 R73 2.05445 0.00007 0.00002 0.00059 0.00061 2.05506 R74 2.64665 0.00030 -0.00001 0.00071 0.00071 2.64736 R75 2.89252 0.00009 -0.00002 0.00038 0.00036 2.89288 R76 2.06852 -0.00004 -0.00001 -0.00010 -0.00012 2.06840 R77 2.91281 0.00006 0.00003 -0.00014 -0.00011 2.91271 R78 2.91519 -0.00003 -0.00001 0.00047 0.00046 2.91565 R79 2.07303 -0.00001 0.00000 0.00000 0.00000 2.07302 R80 2.07307 0.00008 0.00000 0.00003 0.00003 2.07310 R81 2.07469 0.00003 0.00000 -0.00005 -0.00005 2.07465 R82 2.07688 -0.00003 0.00000 -0.00015 -0.00015 2.07673 R83 2.07642 0.00002 0.00000 -0.00002 -0.00002 2.07640 R84 2.07315 0.00001 0.00001 -0.00017 -0.00017 2.07299 R85 2.07104 -0.00003 0.00002 -0.00085 -0.00082 2.07022 R86 2.90971 0.00008 0.00004 0.00006 0.00009 2.90980 R87 2.92147 -0.00011 0.00000 -0.00021 -0.00021 2.92126 R88 2.07300 0.00004 0.00000 -0.00001 -0.00001 2.07299 R89 2.07429 0.00005 0.00000 0.00009 0.00009 2.07438 R90 2.07568 0.00001 0.00001 -0.00019 -0.00019 2.07549 R91 2.07645 0.00002 0.00000 -0.00013 -0.00012 2.07632 R92 2.07710 -0.00001 0.00000 0.00001 0.00001 2.07711 R93 2.07206 -0.00002 -0.00001 0.00009 0.00008 2.07214 R94 2.70460 0.00001 0.00000 -0.00097 -0.00096 2.70364 R95 2.70754 -0.00041 -0.00003 -0.00010 -0.00013 2.70741 R96 2.65641 0.00022 0.00000 0.00053 0.00053 2.65695 R97 2.88467 0.00035 -0.00002 0.00123 0.00121 2.88589 R98 2.05629 0.00006 0.00001 0.00057 0.00058 2.05688 R99 2.62239 0.00025 0.00001 0.00071 0.00071 2.62311 R100 2.05782 0.00007 0.00002 0.00047 0.00048 2.05830 R101 2.63640 0.00013 0.00001 0.00059 0.00060 2.63700 R102 2.05342 0.00018 0.00002 0.00070 0.00072 2.05414 R103 2.64173 0.00008 0.00003 -0.00024 -0.00021 2.64152 R104 2.88667 -0.00008 0.00003 -0.00108 -0.00106 2.88561 R105 2.06292 0.00011 0.00000 0.00013 0.00013 2.06305 R106 2.91209 0.00000 0.00005 -0.00076 -0.00071 2.91138 R107 2.91575 0.00023 -0.00003 0.00140 0.00137 2.91711 R108 2.06393 -0.00001 0.00001 -0.00005 -0.00003 2.06390 R109 2.07494 0.00001 -0.00001 0.00014 0.00013 2.07507 R110 2.07691 0.00000 0.00000 -0.00019 -0.00019 2.07673 R111 2.07476 -0.00004 0.00001 -0.00028 -0.00027 2.07449 R112 2.07566 0.00000 0.00000 -0.00006 -0.00006 2.07560 R113 2.07429 -0.00004 0.00000 -0.00012 -0.00012 2.07417 R114 2.06818 -0.00011 -0.00001 -0.00025 -0.00026 2.06793 R115 2.90615 0.00006 0.00002 0.00012 0.00014 2.90628 R116 2.91527 -0.00008 -0.00002 0.00021 0.00019 2.91546 R117 2.07157 0.00004 0.00000 0.00005 0.00005 2.07162 R118 2.07396 0.00003 0.00000 -0.00005 -0.00005 2.07391 R119 2.07582 -0.00002 0.00000 -0.00013 -0.00013 2.07569 R120 2.07716 -0.00002 0.00000 -0.00012 -0.00012 2.07705 R121 2.07691 -0.00002 0.00000 -0.00004 -0.00005 2.07686 R122 2.07095 0.00005 0.00001 0.00013 0.00013 2.07108 A1 1.52100 -0.00131 -0.00022 0.00137 0.00115 1.52215 A2 1.93623 0.00044 0.00023 0.00131 0.00153 1.93776 A3 1.25682 -0.00015 0.00007 -0.00309 -0.00301 1.25381 A4 1.82956 -0.00034 -0.00011 -0.00035 -0.00047 1.82909 A5 1.93363 0.00007 -0.00007 0.00151 0.00144 1.93507 A6 1.24538 0.00008 -0.00011 0.00376 0.00365 1.24903 A7 1.83280 0.00013 -0.00005 -0.00223 -0.00229 1.83052 A8 2.12204 0.00034 0.00012 0.00101 0.00113 2.12317 A9 2.06421 -0.00028 -0.00013 -0.00184 -0.00197 2.06224 A10 2.08895 -0.00007 -0.00005 0.00038 0.00033 2.08928 A11 2.07653 0.00004 0.00001 -0.00008 -0.00007 2.07646 A12 2.16145 0.00044 0.00007 0.00089 0.00097 2.16242 A13 2.04501 -0.00048 -0.00008 -0.00086 -0.00095 2.04406 A14 2.07928 -0.00007 -0.00001 0.00004 0.00003 2.07931 A15 2.11878 0.00002 0.00001 -0.00016 -0.00015 2.11863 A16 2.08512 0.00005 0.00000 0.00012 0.00012 2.08524 A17 2.10022 -0.00002 0.00001 -0.00029 -0.00028 2.09994 A18 2.08442 0.00000 -0.00002 0.00032 0.00030 2.08472 A19 2.09840 0.00001 0.00001 -0.00003 -0.00002 2.09839 A20 2.07917 0.00000 0.00004 -0.00013 -0.00009 2.07908 A21 2.11789 -0.00002 -0.00002 -0.00012 -0.00013 2.11776 A22 2.08612 0.00002 -0.00002 0.00024 0.00023 2.08635 A23 2.07698 0.00002 0.00006 -0.00030 -0.00024 2.07674 A24 2.13107 0.00005 -0.00003 0.00001 -0.00002 2.13105 A25 2.07292 -0.00007 -0.00003 0.00020 0.00016 2.07309 A26 1.89840 0.00007 0.00001 0.00018 0.00020 1.89859 A27 1.97191 -0.00025 -0.00012 0.00016 0.00004 1.97195 A28 1.93596 0.00007 0.00003 -0.00048 -0.00045 1.93551 A29 1.84700 0.00003 0.00008 -0.00066 -0.00058 1.84642 A30 1.88519 -0.00006 0.00006 0.00009 0.00016 1.88535 A31 1.92121 0.00015 -0.00005 0.00069 0.00063 1.92184 A32 1.93803 -0.00009 -0.00001 -0.00140 -0.00140 1.93662 A33 1.90668 0.00002 0.00003 -0.00074 -0.00071 1.90597 A34 1.94807 -0.00006 -0.00007 0.00030 0.00023 1.94830 A35 1.89498 0.00000 0.00002 0.00002 0.00004 1.89502 A36 1.88856 0.00007 0.00000 0.00100 0.00101 1.88957 A37 1.88607 0.00007 0.00002 0.00088 0.00090 1.88697 A38 1.92038 0.00008 -0.00001 -0.00010 -0.00011 1.92026 A39 1.92668 -0.00014 -0.00001 -0.00091 -0.00092 1.92575 A40 1.94623 -0.00006 0.00000 -0.00079 -0.00079 1.94544 A41 1.89473 0.00005 0.00001 0.00067 0.00067 1.89541 A42 1.88319 -0.00002 -0.00002 0.00070 0.00068 1.88387 A43 1.89127 0.00009 0.00003 0.00051 0.00055 1.89181 A44 1.89335 0.00000 -0.00001 0.00006 0.00005 1.89340 A45 2.01058 0.00004 -0.00006 0.00110 0.00105 2.01163 A46 1.90199 0.00000 -0.00003 0.00046 0.00043 1.90243 A47 1.85840 -0.00003 0.00006 -0.00033 -0.00027 1.85813 A48 1.88531 -0.00003 0.00002 -0.00151 -0.00150 1.88382 A49 1.91020 0.00000 0.00002 0.00001 0.00003 1.91024 A50 1.95598 -0.00010 -0.00004 -0.00058 -0.00062 1.95536 A51 1.90373 0.00002 0.00000 -0.00005 -0.00005 1.90368 A52 1.94790 0.00006 -0.00003 -0.00027 -0.00030 1.94760 A53 1.88990 0.00002 0.00002 0.00020 0.00021 1.89011 A54 1.88874 0.00005 0.00002 0.00067 0.00069 1.88943 A55 1.87501 -0.00005 0.00004 0.00007 0.00011 1.87512 A56 1.91501 0.00007 0.00000 0.00029 0.00029 1.91530 A57 1.92949 -0.00005 -0.00002 -0.00059 -0.00061 1.92888 A58 1.93805 -0.00004 -0.00001 -0.00093 -0.00094 1.93710 A59 1.89277 0.00000 0.00001 0.00052 0.00053 1.89330 A60 1.89319 -0.00001 0.00001 0.00040 0.00041 1.89360 A61 1.89433 0.00004 0.00002 0.00036 0.00037 1.89470 A62 2.19359 -0.00047 -0.00012 -0.00011 -0.00023 2.19336 A63 2.01310 0.00045 0.00010 -0.00032 -0.00022 2.01288 A64 2.07570 0.00002 0.00000 0.00058 0.00057 2.07627 A65 2.07743 0.00005 0.00002 -0.00038 -0.00036 2.07708 A66 2.17227 -0.00011 -0.00005 -0.00041 -0.00045 2.17181 A67 2.03347 0.00006 0.00003 0.00079 0.00081 2.03428 A68 2.07123 0.00004 0.00001 0.00028 0.00029 2.07152 A69 2.12323 0.00000 -0.00001 -0.00009 -0.00011 2.12312 A70 2.08870 -0.00004 0.00000 -0.00019 -0.00019 2.08851 A71 2.10075 0.00001 0.00000 -0.00013 -0.00012 2.10063 A72 2.08444 -0.00006 -0.00001 0.00013 0.00011 2.08456 A73 2.09793 0.00005 0.00001 -0.00001 0.00000 2.09793 A74 2.08162 0.00000 0.00003 -0.00020 -0.00017 2.08145 A75 2.11956 0.00005 0.00000 -0.00005 -0.00005 2.11951 A76 2.08200 -0.00005 -0.00004 0.00024 0.00021 2.08221 A77 2.08433 -0.00006 0.00000 -0.00051 -0.00051 2.08382 A78 2.13417 0.00041 0.00012 -0.00067 -0.00055 2.13363 A79 2.06261 -0.00034 -0.00011 0.00120 0.00109 2.06370 A80 1.89478 -0.00006 -0.00001 -0.00100 -0.00102 1.89376 A81 1.93823 0.00000 -0.00001 0.00091 0.00090 1.93913 A82 1.96344 0.00010 0.00001 0.00041 0.00042 1.96385 A83 1.87566 0.00001 0.00002 -0.00026 -0.00024 1.87543 A84 1.87797 0.00001 0.00001 -0.00054 -0.00053 1.87744 A85 1.91063 -0.00006 -0.00002 0.00040 0.00038 1.91101 A86 1.94000 -0.00010 -0.00001 -0.00105 -0.00106 1.93894 A87 1.92127 -0.00004 0.00000 -0.00064 -0.00064 1.92063 A88 1.92372 0.00004 -0.00004 0.00044 0.00040 1.92412 A89 1.88727 0.00006 0.00002 0.00051 0.00053 1.88780 A90 1.89657 0.00004 0.00002 0.00053 0.00055 1.89712 A91 1.89395 0.00000 0.00001 0.00025 0.00026 1.89421 A92 1.94352 -0.00002 -0.00003 -0.00037 -0.00040 1.94312 A93 1.91141 -0.00002 -0.00002 -0.00002 -0.00004 1.91138 A94 1.94465 0.00003 0.00000 -0.00095 -0.00095 1.94370 A95 1.88128 0.00003 0.00002 0.00061 0.00063 1.88191 A96 1.88813 -0.00001 0.00002 0.00031 0.00033 1.88846 A97 1.89303 0.00000 0.00001 0.00050 0.00051 1.89354 A98 1.88859 0.00006 0.00007 -0.00123 -0.00116 1.88743 A99 1.99373 -0.00022 -0.00012 0.00063 0.00050 1.99423 A100 1.91049 0.00001 0.00000 0.00006 0.00005 1.91055 A101 1.85304 0.00003 0.00006 -0.00014 -0.00008 1.85296 A102 1.87449 -0.00008 0.00000 -0.00023 -0.00023 1.87426 A103 1.93836 0.00021 0.00001 0.00080 0.00080 1.93916 A104 1.94331 -0.00010 -0.00002 -0.00102 -0.00104 1.94227 A105 1.90517 0.00003 0.00002 -0.00028 -0.00026 1.90491 A106 1.95551 0.00005 -0.00006 0.00013 0.00007 1.95557 A107 1.88823 0.00003 0.00002 0.00041 0.00042 1.88865 A108 1.89104 0.00000 0.00002 0.00028 0.00030 1.89133 A109 1.87831 -0.00002 0.00004 0.00055 0.00058 1.87890 A110 1.92407 0.00009 0.00000 0.00001 0.00001 1.92408 A111 1.92656 -0.00005 -0.00001 -0.00049 -0.00050 1.92606 A112 1.93224 -0.00013 -0.00001 -0.00110 -0.00111 1.93112 A113 1.89304 0.00000 0.00001 0.00044 0.00045 1.89349 A114 1.89471 0.00000 0.00001 0.00026 0.00027 1.89498 A115 1.89227 0.00009 0.00000 0.00094 0.00094 1.89322 A116 2.12410 -0.00030 0.00001 0.00005 0.00005 2.12415 A117 2.06241 0.00017 -0.00004 -0.00100 -0.00105 2.06137 A118 2.08885 0.00013 0.00002 0.00026 0.00027 2.08912 A119 2.07625 0.00006 -0.00001 0.00007 0.00006 2.07631 A120 2.16299 0.00002 0.00003 0.00023 0.00025 2.16324 A121 2.04371 -0.00008 -0.00001 -0.00027 -0.00029 2.04342 A122 2.07895 -0.00001 -0.00001 0.00020 0.00019 2.07914 A123 2.11909 -0.00008 -0.00001 -0.00016 -0.00016 2.11893 A124 2.08514 0.00009 0.00002 -0.00005 -0.00003 2.08511 A125 2.10012 -0.00001 0.00001 -0.00033 -0.00032 2.09980 A126 2.08446 0.00001 0.00001 0.00016 0.00017 2.08462 A127 2.09848 0.00001 -0.00001 0.00017 0.00016 2.09863 A128 2.07934 -0.00001 0.00001 0.00037 0.00039 2.07973 A129 2.11760 -0.00004 -0.00002 -0.00015 -0.00016 2.11744 A130 2.08624 0.00005 0.00001 -0.00023 -0.00022 2.08602 A131 2.07729 -0.00007 0.00001 -0.00005 -0.00004 2.07725 A132 2.13114 -0.00029 -0.00012 0.00086 0.00074 2.13188 A133 2.07260 0.00036 0.00010 -0.00080 -0.00069 2.07190 A134 1.90007 -0.00005 0.00000 -0.00068 -0.00068 1.89938 A135 1.97030 -0.00010 -0.00009 0.00061 0.00053 1.97083 A136 1.93546 0.00014 0.00004 -0.00036 -0.00031 1.93515 A137 1.84699 0.00004 0.00006 0.00019 0.00024 1.84724 A138 1.88429 0.00000 -0.00002 0.00101 0.00099 1.88527 A139 1.92260 -0.00002 0.00001 -0.00071 -0.00070 1.92190 A140 1.93696 -0.00004 0.00000 -0.00088 -0.00088 1.93608 A141 1.90688 0.00001 0.00002 -0.00054 -0.00053 1.90636 A142 1.94804 -0.00004 -0.00008 0.00038 0.00031 1.94835 A143 1.89458 0.00000 0.00001 0.00036 0.00037 1.89495 A144 1.88887 0.00004 0.00002 0.00055 0.00057 1.88943 A145 1.88709 0.00003 0.00004 0.00016 0.00020 1.88729 A146 1.92171 -0.00002 0.00000 -0.00071 -0.00071 1.92100 A147 1.92569 -0.00002 -0.00003 -0.00002 -0.00004 1.92565 A148 1.94587 -0.00002 -0.00003 -0.00027 -0.00029 1.94558 A149 1.89476 0.00002 0.00002 0.00023 0.00025 1.89501 A150 1.88347 0.00001 -0.00001 0.00077 0.00076 1.88423 A151 1.89098 0.00003 0.00005 0.00003 0.00008 1.89106 A152 1.89201 -0.00002 -0.00005 0.00067 0.00062 1.89264 A153 2.01097 0.00001 0.00002 -0.00080 -0.00078 2.01019 A154 1.90243 0.00004 0.00000 0.00048 0.00048 1.90291 A155 1.85883 -0.00003 0.00011 -0.00090 -0.00079 1.85804 A156 1.88625 -0.00002 -0.00005 -0.00074 -0.00079 1.88546 A157 1.90939 0.00002 -0.00003 0.00124 0.00120 1.91059 A158 1.95685 -0.00020 0.00003 -0.00230 -0.00227 1.95458 A159 1.90288 0.00011 -0.00001 0.00067 0.00066 1.90354 A160 1.94803 0.00003 -0.00006 0.00017 0.00011 1.94814 A161 1.89001 0.00003 0.00003 0.00009 0.00011 1.89012 A162 1.88875 0.00008 -0.00001 0.00103 0.00103 1.88978 A163 1.87470 -0.00004 0.00002 0.00044 0.00047 1.87517 A164 1.91480 0.00001 -0.00001 0.00016 0.00015 1.91495 A165 1.92928 -0.00005 -0.00004 -0.00009 -0.00013 1.92916 A166 1.93880 0.00000 0.00000 -0.00108 -0.00109 1.93771 A167 1.89281 0.00002 0.00002 0.00034 0.00037 1.89317 A168 1.89312 0.00000 0.00002 0.00030 0.00032 1.89344 A169 1.89401 0.00004 0.00002 0.00041 0.00043 1.89444 A170 2.19510 0.00010 -0.00003 -0.00198 -0.00204 2.19307 A171 2.01237 -0.00032 0.00001 0.00170 0.00168 2.01406 A172 2.07465 0.00022 0.00000 0.00080 0.00079 2.07545 A173 2.07815 -0.00015 0.00004 -0.00063 -0.00059 2.07756 A174 2.17130 -0.00009 -0.00010 -0.00009 -0.00021 2.17109 A175 2.03370 0.00025 0.00006 0.00078 0.00084 2.03454 A176 2.07122 0.00008 0.00002 0.00033 0.00035 2.07156 A177 2.12322 -0.00004 -0.00003 -0.00002 -0.00005 2.12318 A178 2.08871 -0.00004 0.00002 -0.00032 -0.00030 2.08841 A179 2.10077 0.00000 -0.00001 0.00001 0.00001 2.10077 A180 2.08455 -0.00001 0.00000 0.00019 0.00019 2.08474 A181 2.09779 0.00001 0.00001 -0.00018 -0.00018 2.09762 A182 2.08043 0.00011 -0.00001 0.00084 0.00083 2.08126 A183 2.12008 -0.00009 0.00002 -0.00067 -0.00065 2.11944 A184 2.08267 -0.00002 -0.00002 -0.00018 -0.00020 2.08247 A185 2.08412 0.00008 -0.00003 0.00020 0.00018 2.08430 A186 2.13206 0.00012 0.00003 0.00140 0.00143 2.13349 A187 2.06500 -0.00019 -0.00001 -0.00159 -0.00160 2.06340 A188 1.89342 -0.00006 0.00001 -0.00082 -0.00080 1.89262 A189 1.93644 -0.00002 -0.00017 0.00346 0.00330 1.93973 A190 1.96459 0.00022 0.00012 -0.00148 -0.00136 1.96323 A191 1.87615 0.00004 0.00000 -0.00073 -0.00073 1.87543 A192 1.87735 -0.00001 0.00000 0.00023 0.00023 1.87758 A193 1.91272 -0.00017 0.00003 -0.00075 -0.00072 1.91200 A194 1.93880 0.00003 -0.00005 -0.00021 -0.00025 1.93854 A195 1.92103 0.00002 0.00000 -0.00046 -0.00046 1.92057 A196 1.92452 -0.00011 -0.00002 -0.00038 -0.00040 1.92412 A197 1.88762 0.00000 0.00004 0.00012 0.00016 1.88778 A198 1.89656 0.00004 -0.00001 0.00116 0.00115 1.89771 A199 1.89427 0.00002 0.00004 -0.00020 -0.00016 1.89411 A200 1.94512 -0.00007 0.00001 -0.00186 -0.00185 1.94327 A201 1.91109 0.00002 -0.00005 0.00074 0.00069 1.91178 A202 1.94290 0.00007 -0.00001 -0.00012 -0.00013 1.94277 A203 1.88161 -0.00001 0.00001 0.00059 0.00060 1.88221 A204 1.88807 0.00002 0.00003 0.00027 0.00030 1.88837 A205 1.89327 -0.00004 0.00000 0.00046 0.00046 1.89373 A206 1.88917 0.00000 0.00001 -0.00034 -0.00034 1.88883 A207 1.99647 -0.00028 0.00002 -0.00278 -0.00275 1.99372 A208 1.90801 0.00021 -0.00004 0.00196 0.00192 1.90993 A209 1.85163 0.00005 0.00001 0.00121 0.00122 1.85285 A210 1.87482 -0.00010 -0.00005 0.00062 0.00057 1.87538 A211 1.93856 0.00012 0.00004 -0.00051 -0.00047 1.93810 A212 1.94231 -0.00007 -0.00004 -0.00015 -0.00019 1.94212 A213 1.90492 0.00002 0.00001 -0.00010 -0.00009 1.90483 A214 1.95636 -0.00003 -0.00002 -0.00124 -0.00126 1.95510 A215 1.88820 0.00001 0.00001 0.00044 0.00045 1.88865 A216 1.89176 0.00005 0.00003 -0.00010 -0.00007 1.89168 A217 1.87802 0.00003 0.00001 0.00126 0.00127 1.87929 A218 1.92362 0.00005 0.00002 -0.00055 -0.00053 1.92309 A219 1.92673 -0.00009 -0.00002 -0.00072 -0.00073 1.92600 A220 1.93204 -0.00003 -0.00006 0.00046 0.00040 1.93244 A221 1.89321 0.00002 0.00002 0.00033 0.00035 1.89356 A222 1.89537 -0.00001 0.00001 0.00020 0.00021 1.89559 A223 1.89193 0.00006 0.00003 0.00029 0.00032 1.89225 D1 -2.76013 -0.00007 -0.00056 0.00198 0.00143 -2.75870 D2 1.78770 0.00047 -0.00040 0.00375 0.00336 1.79106 D3 -2.75004 -0.00003 -0.00072 -0.00145 -0.00218 -2.75221 D4 1.79730 -0.00019 -0.00065 0.00020 -0.00045 1.79684 D5 0.84537 0.00018 0.00045 0.00396 0.00441 0.84979 D6 -2.43218 0.00017 -0.00011 0.00028 0.00018 -2.43201 D7 2.17299 -0.00001 0.00053 0.00073 0.00126 2.17425 D8 -1.10456 -0.00003 -0.00002 -0.00295 -0.00297 -1.10754 D9 1.30519 0.00060 -0.00003 0.00660 0.00657 1.31176 D10 -1.79293 0.00054 0.00041 0.00259 0.00301 -1.78992 D11 -0.57313 0.00007 -0.00032 0.00566 0.00534 -0.56780 D12 2.61193 0.00001 0.00013 0.00164 0.00177 2.61370 D13 0.84353 0.00016 0.00035 0.00158 0.00192 0.84545 D14 -2.43267 0.00017 0.00023 -0.00431 -0.00408 -2.43674 D15 2.15933 0.00030 0.00019 0.00521 0.00540 2.16473 D16 -1.11687 0.00031 0.00008 -0.00068 -0.00060 -1.11747 D17 1.30639 0.00044 -0.00062 0.01351 0.01289 1.31929 D18 -1.78494 0.00054 -0.00011 0.00110 0.00100 -1.78394 D19 -0.56630 0.00039 -0.00054 0.01064 0.01010 -0.55620 D20 2.62555 0.00049 -0.00003 -0.00177 -0.00180 2.62375 D21 3.08340 -0.00002 -0.00043 -0.00415 -0.00459 3.07881 D22 -0.08032 0.00000 -0.00010 -0.00699 -0.00709 -0.08740 D23 0.07966 0.00001 0.00014 -0.00025 -0.00012 0.07954 D24 -3.08406 0.00002 0.00047 -0.00309 -0.00262 -3.08667 D25 -3.07696 -0.00001 0.00033 0.00510 0.00543 -3.07153 D26 -0.00768 -0.00002 0.00016 0.00371 0.00387 -0.00380 D27 -0.06868 0.00001 -0.00020 0.00155 0.00135 -0.06733 D28 3.00061 0.00000 -0.00036 0.00016 -0.00021 3.00040 D29 3.11070 -0.00001 0.00004 -0.00143 -0.00139 3.10931 D30 -0.03473 -0.00001 0.00002 -0.00098 -0.00097 -0.03570 D31 -0.01024 -0.00003 -0.00027 0.00119 0.00092 -0.00932 D32 3.12752 -0.00004 -0.00030 0.00164 0.00134 3.12886 D33 0.24496 0.00003 -0.00134 0.00375 0.00241 0.24736 D34 2.29035 -0.00003 -0.00131 0.00315 0.00184 2.29219 D35 -1.82603 0.00003 -0.00144 0.00380 0.00236 -1.82367 D36 -2.91839 0.00005 -0.00101 0.00097 -0.00004 -2.91843 D37 -0.87299 -0.00001 -0.00098 0.00037 -0.00061 -0.87360 D38 1.29381 0.00005 -0.00112 0.00103 -0.00009 1.29372 D39 3.13803 0.00001 -0.00003 0.00093 0.00091 3.13894 D40 -0.02167 0.00000 -0.00011 0.00093 0.00082 -0.02085 D41 -0.00741 0.00001 -0.00005 0.00138 0.00133 -0.00608 D42 3.11608 -0.00001 -0.00014 0.00137 0.00124 3.11731 D43 -3.11088 0.00003 0.00016 -0.00003 0.00014 -3.11074 D44 0.03317 0.00002 0.00005 0.00042 0.00047 0.03364 D45 0.01262 0.00001 0.00008 -0.00003 0.00004 0.01266 D46 -3.12652 0.00000 -0.00004 0.00041 0.00037 -3.12614 D47 0.01210 -0.00002 0.00011 -0.00165 -0.00154 0.01055 D48 -3.05962 -0.00001 0.00027 -0.00030 -0.00003 -3.05965 D49 -3.12703 -0.00003 -0.00001 -0.00120 -0.00121 -3.12824 D50 0.08444 -0.00002 0.00015 0.00015 0.00030 0.08474 D51 0.59957 0.00004 0.00042 0.01092 0.01134 0.61091 D52 2.67992 0.00004 0.00046 0.01125 0.01171 2.69163 D53 -1.44905 0.00007 0.00042 0.01243 0.01285 -1.43620 D54 -2.61417 0.00004 0.00026 0.00951 0.00977 -2.60440 D55 -0.53381 0.00003 0.00030 0.00984 0.01014 -0.52368 D56 1.62040 0.00007 0.00026 0.01102 0.01128 1.63168 D57 -0.95347 0.00002 0.00005 -0.00007 -0.00002 -0.95348 D58 -3.04301 0.00006 0.00001 0.00125 0.00126 -3.04175 D59 1.15544 0.00000 0.00001 0.00045 0.00046 1.15590 D60 1.12197 -0.00002 0.00005 -0.00018 -0.00012 1.12185 D61 -0.96757 0.00002 0.00001 0.00114 0.00116 -0.96641 D62 -3.05230 -0.00004 0.00001 0.00034 0.00035 -3.05195 D63 -3.12833 0.00000 0.00015 -0.00009 0.00006 -3.12827 D64 1.06531 0.00004 0.00011 0.00123 0.00134 1.06665 D65 -1.01942 -0.00002 0.00010 0.00043 0.00053 -1.01889 D66 -1.12944 0.00008 -0.00022 0.00016 -0.00006 -1.12950 D67 3.06287 0.00005 -0.00021 -0.00003 -0.00024 3.06263 D68 0.95953 0.00007 -0.00025 0.00046 0.00022 0.95974 D69 3.07480 -0.00001 -0.00029 0.00016 -0.00013 3.07467 D70 0.98393 -0.00003 -0.00028 -0.00003 -0.00031 0.98361 D71 -1.11942 -0.00002 -0.00032 0.00046 0.00014 -1.11928 D72 1.06597 -0.00009 -0.00039 0.00052 0.00013 1.06610 D73 -1.02491 -0.00011 -0.00038 0.00034 -0.00005 -1.02495 D74 -3.12825 -0.00010 -0.00042 0.00083 0.00041 -3.12784 D75 -0.92050 0.00000 -0.00011 0.00257 0.00247 -0.91803 D76 -3.01304 0.00002 -0.00010 0.00273 0.00263 -3.01041 D77 1.20113 0.00003 -0.00013 0.00283 0.00270 1.20383 D78 1.17911 0.00000 -0.00011 0.00310 0.00299 1.18210 D79 -0.91343 0.00003 -0.00010 0.00325 0.00315 -0.91028 D80 -2.98245 0.00004 -0.00013 0.00335 0.00322 -2.97922 D81 -3.07036 -0.00004 -0.00004 0.00114 0.00110 -3.06926 D82 1.12029 -0.00001 -0.00004 0.00130 0.00126 1.12156 D83 -0.94873 -0.00001 -0.00007 0.00140 0.00134 -0.94739 D84 -1.10456 -0.00002 0.00015 -0.00325 -0.00310 -1.10766 D85 3.09183 -0.00003 0.00014 -0.00371 -0.00356 3.08827 D86 0.98815 -0.00002 0.00014 -0.00315 -0.00300 0.98515 D87 3.12492 -0.00001 0.00016 -0.00273 -0.00257 3.12235 D88 1.03812 -0.00002 0.00016 -0.00319 -0.00303 1.03510 D89 -1.06555 0.00000 0.00016 -0.00263 -0.00247 -1.06802 D90 1.10831 0.00004 0.00007 -0.00152 -0.00145 1.10686 D91 -0.97849 0.00003 0.00007 -0.00198 -0.00191 -0.98040 D92 -3.08217 0.00004 0.00007 -0.00142 -0.00135 -3.08352 D93 3.12351 -0.00017 0.00052 -0.01029 -0.00978 3.11373 D94 -0.01117 -0.00010 0.00042 -0.01115 -0.01073 -0.02190 D95 -0.06297 -0.00010 0.00006 -0.00617 -0.00611 -0.06908 D96 3.08553 -0.00003 -0.00004 -0.00702 -0.00707 3.07846 D97 -3.12937 0.00011 -0.00042 0.00873 0.00831 -3.12106 D98 -0.05824 0.00020 -0.00023 0.00925 0.00902 -0.04922 D99 0.05256 0.00007 0.00000 0.00503 0.00502 0.05758 D100 3.12370 0.00016 0.00019 0.00554 0.00573 3.12943 D101 -3.11689 0.00004 -0.00006 0.00205 0.00199 -3.11489 D102 0.03178 0.00006 -0.00008 0.00340 0.00331 0.03510 D103 0.01834 -0.00002 0.00004 0.00284 0.00287 0.02121 D104 -3.11617 0.00000 0.00001 0.00418 0.00419 -3.11198 D105 -0.13117 -0.00009 0.00067 -0.00336 -0.00269 -0.13386 D106 1.92727 -0.00012 0.00068 -0.00376 -0.00308 1.92419 D107 -2.20753 -0.00012 0.00066 -0.00227 -0.00161 -2.20914 D108 3.01717 -0.00002 0.00057 -0.00419 -0.00362 3.01356 D109 -1.20757 -0.00005 0.00058 -0.00459 -0.00401 -1.21158 D110 0.94081 -0.00006 0.00056 -0.00310 -0.00254 0.93827 D111 3.14055 -0.00003 -0.00002 -0.00015 -0.00017 3.14039 D112 0.01110 0.00001 0.00005 0.00062 0.00067 0.01177 D113 0.00611 -0.00002 -0.00005 0.00121 0.00116 0.00727 D114 -3.12334 0.00002 0.00003 0.00197 0.00200 -3.12135 D115 3.12461 -0.00004 -0.00007 -0.00120 -0.00127 3.12334 D116 -0.02224 -0.00003 0.00001 -0.00184 -0.00183 -0.02407 D117 -0.00487 0.00000 0.00000 -0.00044 -0.00044 -0.00530 D118 3.13147 0.00000 0.00008 -0.00108 -0.00100 3.13048 D119 -0.01007 -0.00001 -0.00003 -0.00102 -0.00105 -0.01112 D120 -3.08409 -0.00012 -0.00023 -0.00144 -0.00167 -3.08576 D121 3.12626 -0.00001 0.00005 -0.00166 -0.00161 3.12465 D122 0.05225 -0.00012 -0.00015 -0.00208 -0.00223 0.05002 D123 0.44737 -0.00002 -0.00001 0.00294 0.00293 0.45031 D124 2.50698 -0.00008 0.00004 0.00231 0.00234 2.50933 D125 -1.59034 0.00004 -0.00005 0.00388 0.00383 -1.58652 D126 -2.76384 0.00007 0.00018 0.00339 0.00357 -2.76027 D127 -0.70423 0.00001 0.00023 0.00275 0.00299 -0.70125 D128 1.48163 0.00013 0.00015 0.00433 0.00447 1.48610 D129 -1.00082 0.00003 0.00012 -0.00091 -0.00079 -1.00161 D130 -3.09147 0.00005 0.00011 -0.00046 -0.00036 -3.09183 D131 1.10311 0.00005 0.00011 -0.00064 -0.00053 1.10259 D132 1.06919 -0.00003 0.00011 -0.00178 -0.00166 1.06752 D133 -1.02147 -0.00001 0.00010 -0.00132 -0.00123 -1.02269 D134 -3.11007 -0.00001 0.00011 -0.00150 -0.00140 -3.11147 D135 3.10391 -0.00005 0.00013 -0.00235 -0.00222 3.10169 D136 1.01326 -0.00003 0.00011 -0.00190 -0.00179 1.01147 D137 -1.07535 -0.00003 0.00012 -0.00208 -0.00196 -1.07731 D138 -1.15600 -0.00001 -0.00015 0.00210 0.00194 -1.15405 D139 3.04817 -0.00001 -0.00015 0.00158 0.00144 3.04961 D140 0.95382 -0.00001 -0.00015 0.00158 0.00143 0.95525 D141 3.04102 0.00000 -0.00015 0.00345 0.00330 3.04432 D142 0.96201 -0.00001 -0.00014 0.00294 0.00279 0.96480 D143 -1.13235 -0.00001 -0.00014 0.00293 0.00279 -1.12956 D144 1.00776 0.00001 -0.00017 0.00385 0.00368 1.01143 D145 -1.07125 0.00001 -0.00017 0.00333 0.00317 -1.06809 D146 3.11757 0.00001 -0.00016 0.00333 0.00316 3.12074 D147 -0.91953 0.00004 -0.00003 0.00108 0.00105 -0.91848 D148 -3.00301 0.00004 -0.00006 0.00139 0.00133 -3.00168 D149 1.20145 0.00000 -0.00008 0.00081 0.00073 1.20218 D150 1.16027 0.00000 0.00002 -0.00018 -0.00016 1.16011 D151 -0.92321 0.00000 0.00000 0.00013 0.00013 -0.92308 D152 -3.00194 -0.00003 -0.00002 -0.00045 -0.00047 -3.00242 D153 -3.09059 0.00002 0.00006 -0.00013 -0.00006 -3.09066 D154 1.10911 0.00003 0.00004 0.00018 0.00022 1.10933 D155 -0.96962 -0.00001 0.00002 -0.00040 -0.00038 -0.97000 D156 -1.08298 0.00005 -0.00010 -0.00028 -0.00038 -1.08336 D157 3.10916 0.00002 -0.00011 -0.00052 -0.00063 3.10853 D158 1.01380 0.00003 -0.00009 -0.00066 -0.00076 1.01305 D159 -3.12958 0.00002 -0.00018 0.00128 0.00110 -3.12848 D160 1.06255 0.00000 -0.00018 0.00104 0.00085 1.06341 D161 -1.03280 0.00000 -0.00017 0.00090 0.00072 -1.03208 D162 1.13451 -0.00008 -0.00026 0.00116 0.00090 1.13541 D163 -0.95654 -0.00010 -0.00026 0.00092 0.00065 -0.95589 D164 -3.05189 -0.00010 -0.00025 0.00078 0.00052 -3.05137 D165 3.08476 0.00001 -0.00002 -0.00780 -0.00783 3.07694 D166 -0.08083 0.00008 0.00011 -0.00638 -0.00627 -0.08709 D167 0.07977 -0.00001 0.00010 -0.00173 -0.00164 0.07813 D168 -3.08582 0.00006 0.00024 -0.00031 -0.00008 -3.08590 D169 -3.07872 0.00003 0.00003 0.00825 0.00827 -3.07044 D170 -0.00862 0.00010 -0.00015 0.00849 0.00834 -0.00028 D171 -0.06893 0.00001 -0.00009 0.00247 0.00239 -0.06654 D172 3.00118 0.00009 -0.00026 0.00271 0.00245 3.00362 D173 3.11050 0.00001 0.00001 0.00010 0.00012 3.11062 D174 -0.03486 0.00002 -0.00002 0.00001 0.00000 -0.03486 D175 -0.00873 -0.00006 -0.00011 -0.00123 -0.00134 -0.01007 D176 3.12910 -0.00005 -0.00014 -0.00132 -0.00146 3.12764 D177 0.24030 0.00001 -0.00063 0.00735 0.00671 0.24701 D178 2.28581 -0.00004 -0.00061 0.00750 0.00689 2.29270 D179 -1.83032 -0.00003 -0.00064 0.00675 0.00611 -1.82421 D180 -2.92488 0.00008 -0.00050 0.00875 0.00825 -2.91663 D181 -0.87937 0.00003 -0.00048 0.00890 0.00842 -0.87094 D182 1.28769 0.00004 -0.00050 0.00815 0.00765 1.29533 D183 3.13747 0.00001 -0.00002 0.00087 0.00084 3.13831 D184 -0.02142 0.00000 -0.00008 0.00098 0.00090 -0.02052 D185 -0.00790 0.00001 -0.00005 0.00077 0.00072 -0.00718 D186 3.11639 0.00000 -0.00011 0.00089 0.00078 3.11717 D187 -3.11050 0.00000 0.00007 0.00008 0.00016 -3.11034 D188 0.03279 0.00000 0.00009 -0.00021 -0.00013 0.03267 D189 0.01381 -0.00001 0.00002 0.00019 0.00022 0.01403 D190 -3.12608 -0.00001 0.00003 -0.00010 -0.00007 -3.12615 D191 0.01247 0.00000 -0.00001 -0.00151 -0.00151 0.01095 D192 -3.06006 -0.00005 0.00017 -0.00180 -0.00163 -3.06169 D193 -3.12742 0.00000 0.00001 -0.00181 -0.00180 -3.12922 D194 0.08324 -0.00005 0.00019 -0.00210 -0.00192 0.08132 D195 0.60824 -0.00004 0.00173 -0.00505 -0.00331 0.60493 D196 2.68842 -0.00009 0.00185 -0.00623 -0.00437 2.68404 D197 -1.44100 -0.00003 0.00182 -0.00480 -0.00298 -1.44398 D198 -2.60466 0.00002 0.00155 -0.00478 -0.00322 -2.60788 D199 -0.52448 -0.00003 0.00167 -0.00596 -0.00429 -0.52877 D200 1.62929 0.00003 0.00164 -0.00453 -0.00289 1.62640 D201 -0.95174 0.00006 -0.00007 0.00257 0.00251 -0.94923 D202 -3.04025 0.00007 -0.00009 0.00302 0.00293 -3.03732 D203 1.15681 0.00006 -0.00010 0.00294 0.00284 1.15964 D204 1.12484 -0.00004 -0.00008 0.00220 0.00212 1.12696 D205 -0.96367 -0.00002 -0.00010 0.00265 0.00254 -0.96113 D206 -3.04980 -0.00004 -0.00011 0.00256 0.00245 -3.04735 D207 -3.12584 -0.00003 -0.00006 0.00313 0.00307 -3.12277 D208 1.06884 -0.00002 -0.00009 0.00358 0.00349 1.07233 D209 -1.01729 -0.00003 -0.00010 0.00350 0.00340 -1.01389 D210 -1.12877 0.00003 -0.00034 0.00560 0.00525 -1.12351 D211 3.06328 0.00003 -0.00034 0.00577 0.00543 3.06871 D212 0.96121 0.00002 -0.00037 0.00592 0.00555 0.96676 D213 3.07429 0.00001 -0.00036 0.00602 0.00566 3.07995 D214 0.98315 0.00002 -0.00036 0.00619 0.00583 0.98898 D215 -1.11893 0.00000 -0.00038 0.00634 0.00596 -1.11297 D216 1.06522 -0.00002 -0.00042 0.00561 0.00519 1.07042 D217 -1.02591 -0.00002 -0.00042 0.00578 0.00536 -1.02055 D218 -3.12799 -0.00003 -0.00044 0.00593 0.00549 -3.12250 D219 -0.91641 0.00003 0.00015 -0.00207 -0.00191 -0.91833 D220 -3.00907 0.00005 0.00011 -0.00117 -0.00106 -3.01013 D221 1.20595 0.00002 0.00012 -0.00225 -0.00213 1.20382 D222 1.18205 -0.00001 0.00018 -0.00236 -0.00217 1.17988 D223 -0.91060 0.00001 0.00014 -0.00146 -0.00132 -0.91192 D224 -2.97876 -0.00002 0.00015 -0.00254 -0.00239 -2.98116 D225 -3.06649 -0.00004 0.00016 -0.00309 -0.00293 -3.06942 D226 1.12404 -0.00002 0.00012 -0.00220 -0.00208 1.12197 D227 -0.94412 -0.00005 0.00013 -0.00328 -0.00315 -0.94727 D228 -1.10911 -0.00001 0.00000 0.00352 0.00351 -1.10559 D229 3.08749 0.00000 0.00000 0.00304 0.00305 3.09054 D230 0.98386 -0.00001 0.00001 0.00330 0.00331 0.98717 D231 3.12120 0.00001 0.00008 0.00287 0.00296 3.12415 D232 1.03461 0.00001 0.00009 0.00240 0.00249 1.03710 D233 -1.06902 0.00000 0.00010 0.00266 0.00276 -1.06627 D234 1.10399 0.00004 0.00000 0.00369 0.00369 1.10769 D235 -0.98259 0.00005 0.00001 0.00322 0.00322 -0.97937 D236 -3.08623 0.00004 0.00002 0.00348 0.00349 -3.08273 D237 3.13106 0.00012 0.00060 -0.01513 -0.01452 3.11654 D238 -0.00109 0.00018 0.00091 -0.02259 -0.02167 -0.02277 D239 -0.06242 0.00001 0.00008 -0.00230 -0.00222 -0.06464 D240 3.08861 0.00007 0.00038 -0.00976 -0.00938 3.07924 D241 3.14122 -0.00009 -0.00041 0.01195 0.01155 -3.13041 D242 -0.06943 0.00001 -0.00041 0.01207 0.01167 -0.05776 D243 0.04619 0.00000 0.00006 0.00054 0.00060 0.04679 D244 3.11872 0.00010 0.00006 0.00066 0.00072 3.11944 D245 -3.11329 -0.00001 -0.00012 0.00112 0.00100 -3.11229 D246 0.03682 -0.00002 -0.00013 0.00182 0.00169 0.03851 D247 0.01960 -0.00006 -0.00040 0.00800 0.00760 0.02720 D248 -3.11348 -0.00008 -0.00041 0.00870 0.00829 -3.10519 D249 -0.14417 0.00005 -0.00107 0.02131 0.02024 -0.12393 D250 1.91299 0.00005 -0.00115 0.02192 0.02078 1.93377 D251 -2.21958 -0.00002 -0.00115 0.02246 0.02131 -2.19827 D252 3.00664 0.00011 -0.00077 0.01402 0.01325 3.01989 D253 -1.21938 0.00011 -0.00085 0.01464 0.01379 -1.20559 D254 0.93123 0.00003 -0.00085 0.01517 0.01432 0.94555 D255 3.13501 0.00003 -0.00004 0.00191 0.00186 3.13688 D256 0.00647 0.00001 0.00003 0.00046 0.00050 0.00697 D257 0.00202 0.00002 -0.00005 0.00261 0.00256 0.00458 D258 -3.12653 0.00000 0.00002 0.00117 0.00120 -3.12533 D259 3.12163 0.00005 0.00005 0.00062 0.00067 3.12230 D260 -0.02369 0.00000 0.00012 -0.00233 -0.00221 -0.02590 D261 -0.00694 0.00003 0.00012 -0.00082 -0.00070 -0.00763 D262 3.13093 -0.00002 0.00019 -0.00377 -0.00358 3.12735 D263 -0.00318 0.00000 -0.00016 0.00183 0.00167 -0.00151 D264 -3.07837 -0.00010 -0.00016 0.00160 0.00144 -3.07693 D265 3.13468 -0.00005 -0.00010 -0.00112 -0.00122 3.13347 D266 0.05950 -0.00016 -0.00010 -0.00135 -0.00144 0.05805 D267 0.47988 -0.00018 0.00062 -0.02174 -0.02112 0.45876 D268 2.53979 -0.00028 0.00065 -0.02216 -0.02150 2.51829 D269 -1.55719 -0.00017 0.00070 -0.02335 -0.02265 -1.57985 D270 -2.73005 -0.00007 0.00062 -0.02155 -0.02094 -2.75099 D271 -0.67014 -0.00018 0.00065 -0.02198 -0.02132 -0.69146 D272 1.51606 -0.00007 0.00070 -0.02317 -0.02247 1.49359 D273 -0.99516 0.00008 0.00007 -0.00268 -0.00261 -0.99777 D274 -3.08532 0.00005 0.00005 -0.00240 -0.00235 -3.08767 D275 1.10851 0.00008 0.00001 -0.00161 -0.00160 1.10690 D276 1.07248 0.00002 -0.00001 -0.00215 -0.00216 1.07032 D277 -1.01768 -0.00001 -0.00002 -0.00187 -0.00189 -1.01958 D278 -3.10704 0.00002 -0.00006 -0.00109 -0.00115 -3.10819 D279 3.10785 -0.00006 0.00001 -0.00268 -0.00267 3.10518 D280 1.01769 -0.00009 -0.00001 -0.00240 -0.00241 1.01528 D281 -1.07167 -0.00007 -0.00005 -0.00162 -0.00166 -1.07333 D282 -1.14937 -0.00002 0.00009 -0.00547 -0.00538 -1.15475 D283 3.05360 0.00002 0.00010 -0.00552 -0.00542 3.04818 D284 0.96026 0.00000 0.00013 -0.00649 -0.00637 0.95390 D285 3.04904 -0.00007 0.00000 -0.00373 -0.00373 3.04531 D286 0.96882 -0.00003 0.00001 -0.00378 -0.00377 0.96505 D287 -1.12451 -0.00004 0.00004 -0.00475 -0.00471 -1.12923 D288 1.01442 -0.00002 -0.00002 -0.00259 -0.00261 1.01181 D289 -1.06579 0.00002 -0.00001 -0.00264 -0.00265 -1.06844 D290 3.12406 0.00001 0.00002 -0.00361 -0.00359 3.12046 D291 -0.91377 0.00008 0.00022 -0.00455 -0.00433 -0.91810 D292 -2.99643 0.00010 0.00022 -0.00493 -0.00471 -3.00114 D293 1.20802 0.00007 0.00022 -0.00567 -0.00545 1.20257 D294 1.16739 -0.00005 0.00026 -0.00578 -0.00552 1.16187 D295 -0.91528 -0.00003 0.00026 -0.00616 -0.00590 -0.92118 D296 -2.99401 -0.00006 0.00025 -0.00689 -0.00664 -3.00065 D297 -3.08379 -0.00007 0.00023 -0.00461 -0.00439 -3.08818 D298 1.11673 -0.00006 0.00023 -0.00500 -0.00477 1.11196 D299 -0.96200 -0.00009 0.00023 -0.00573 -0.00551 -0.96751 D300 -1.09512 0.00007 0.00006 0.00217 0.00223 -1.09289 D301 3.09697 0.00007 0.00003 0.00256 0.00259 3.09957 D302 1.00206 0.00007 0.00005 0.00236 0.00241 1.00447 D303 -3.14126 0.00002 0.00010 0.00119 0.00128 -3.13998 D304 1.05083 0.00002 0.00007 0.00158 0.00165 1.05248 D305 -1.04408 0.00002 0.00009 0.00138 0.00147 -1.04261 D306 1.12422 -0.00005 0.00009 -0.00034 -0.00026 1.12397 D307 -0.96687 -0.00005 0.00006 0.00005 0.00011 -0.96676 D308 -3.06178 -0.00005 0.00008 -0.00015 -0.00007 -3.06185 Item Value Threshold Converged? Maximum Force 0.001309 0.000450 NO RMS Force 0.000120 0.000300 YES Maximum Displacement 0.088461 0.001800 NO RMS Displacement 0.018232 0.001200 NO Predicted change in Energy=-3.404380D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 23:05:41 2017, MaxMem= 2147483648 cpu: 119.4 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 3.98D-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 0.001642 -0.006690 -1.092713 2 33 0 -1.869589 -0.126116 0.873077 3 33 0 1.869748 0.123531 0.876022 4 6 0 -3.574136 -0.943571 0.196408 5 6 0 -3.577190 -2.156565 -0.539591 6 6 0 -4.806751 -2.718203 -0.920181 7 1 0 -4.811586 -3.632357 -1.510840 8 6 0 -6.014252 -2.133223 -0.554854 9 1 0 -6.957919 -2.582415 -0.861723 10 6 0 -6.007771 -0.978705 0.226201 11 1 0 -6.955153 -0.542083 0.533097 12 6 0 -4.807881 -0.371199 0.618662 13 6 0 -2.310413 -2.889666 -0.979831 14 1 0 -1.457073 -2.479306 -0.431018 15 6 0 -2.339178 -4.394341 -0.646561 16 1 0 -2.535825 -4.556253 0.420481 17 1 0 -1.366520 -4.837371 -0.893839 18 1 0 -3.110854 -4.921728 -1.222551 19 6 0 -2.051724 -2.684905 -2.487176 20 1 0 -2.858210 -3.147128 -3.073604 21 1 0 -1.098026 -3.147424 -2.777304 22 1 0 -2.012988 -1.619862 -2.746755 23 6 0 -4.865406 0.830794 1.565466 24 1 0 -4.017028 1.487801 1.344618 25 6 0 -6.131928 1.699222 1.448760 26 1 0 -6.319781 2.016254 0.415482 27 1 0 -6.009343 2.597257 2.067820 28 1 0 -7.021495 1.167516 1.812663 29 6 0 -4.715325 0.332599 3.020898 30 1 0 -5.563917 -0.315301 3.280736 31 1 0 -4.698672 1.181533 3.718888 32 1 0 -3.789089 -0.240430 3.146258 33 6 0 -1.863298 1.772418 0.113572 34 6 0 -2.420308 2.170232 -1.142795 35 6 0 -2.367635 3.525336 -1.513424 36 1 0 -2.815331 3.826271 -2.458818 37 6 0 -1.753346 4.476759 -0.710435 38 1 0 -1.723735 5.521010 -1.018670 39 6 0 -1.159663 4.081818 0.488857 40 1 0 -0.664550 4.826380 1.107071 41 6 0 -1.193728 2.750803 0.915889 42 6 0 -3.088946 1.217593 -2.131341 43 1 0 -2.942419 0.194322 -1.779663 44 6 0 -4.607769 1.468667 -2.203143 45 1 0 -5.070058 1.366251 -1.218927 46 1 0 -5.077741 0.742310 -2.879298 47 1 0 -4.808454 2.480185 -2.583093 48 6 0 -2.483219 1.314702 -3.548010 49 1 0 -2.683725 2.294156 -4.001854 50 1 0 -2.932508 0.547171 -4.192536 51 1 0 -1.396625 1.161363 -3.529652 52 6 0 -0.585748 2.412220 2.275445 53 1 0 -0.340679 1.345723 2.283032 54 6 0 0.725633 3.155335 2.584285 55 1 0 1.454617 3.028893 1.775454 56 1 0 1.161521 2.748383 3.505607 57 1 0 0.563564 4.230604 2.739143 58 6 0 -1.633784 2.652183 3.381288 59 1 0 -1.924667 3.711814 3.406049 60 1 0 -1.222148 2.380724 4.363482 61 1 0 -2.530559 2.048038 3.201516 62 6 0 3.569289 0.948928 0.196088 63 6 0 3.566008 2.157585 -0.546679 64 6 0 4.792908 2.725561 -0.926840 65 1 0 4.793053 3.637069 -1.521632 66 6 0 6.003456 2.150762 -0.555660 67 1 0 6.944697 2.604730 -0.862985 68 6 0 6.002847 0.999846 0.230749 69 1 0 6.952154 0.570871 0.542889 70 6 0 4.805951 0.386882 0.623556 71 6 0 2.295848 2.881784 -0.993009 72 1 0 1.443150 2.470384 -0.443737 73 6 0 2.318224 4.388341 -0.668184 74 1 0 2.517422 4.556553 0.397379 75 1 0 1.342703 4.825544 -0.914560 76 1 0 3.085787 4.916250 -1.249085 77 6 0 2.041358 2.667498 -2.499607 78 1 0 2.849272 3.125303 -3.087317 79 1 0 1.088849 3.128629 -2.795269 80 1 0 2.001803 1.600791 -2.752448 81 6 0 4.870807 -0.811636 1.573733 82 1 0 4.024522 -1.472438 1.356275 83 6 0 6.140298 -1.674747 1.453687 84 1 0 6.324125 -1.993392 0.420227 85 1 0 6.024017 -2.571919 2.075410 86 1 0 7.029410 -1.138818 1.812194 87 6 0 4.724555 -0.309919 3.028583 88 1 0 5.571011 0.343012 3.282415 89 1 0 4.715560 -1.156691 3.729331 90 1 0 3.795951 0.258911 3.157041 91 6 0 1.865464 -1.774935 0.112578 92 6 0 2.430892 -2.171134 -1.140512 93 6 0 2.375899 -3.524823 -1.516440 94 1 0 2.832199 -3.824625 -2.458054 95 6 0 1.748016 -4.475886 -0.723956 96 1 0 1.713985 -5.518398 -1.037615 97 6 0 1.147451 -4.083346 0.472909 98 1 0 0.640990 -4.827641 1.082089 99 6 0 1.189881 -2.755888 0.908789 100 6 0 3.107188 -1.216532 -2.122108 101 1 0 2.966895 -0.195235 -1.762777 102 6 0 4.623976 -1.476683 -2.194452 103 1 0 5.085129 -1.387460 -1.208445 104 1 0 5.099642 -0.746134 -2.862152 105 1 0 4.818595 -2.485255 -2.585104 106 6 0 2.500694 -1.299583 -3.539213 107 1 0 2.694329 -2.276975 -3.999992 108 1 0 2.954355 -0.530295 -4.178575 109 1 0 1.415029 -1.139473 -3.518512 110 6 0 0.583718 -2.423116 2.270244 111 1 0 0.335994 -1.357304 2.283239 112 6 0 -0.724636 -3.170463 2.578360 113 1 0 -1.454951 -3.043460 1.770719 114 1 0 -1.160460 -2.767375 3.501401 115 1 0 -0.558891 -4.245702 2.729651 116 6 0 1.634281 -2.667434 3.373348 117 1 0 1.917719 -3.729083 3.398697 118 1 0 1.227531 -2.391646 4.356381 119 1 0 2.534399 -2.069398 3.190887 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763503 0.0448610 0.0389861 Leave Link 202 at Wed Mar 8 23:05:41 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9624.0352074690 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= -0.3541379206 Hartrees. Nuclear repulsion after empirical dispersion term = 9623.6810695484 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 23:05:42 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135840 LenP2D= 282392. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.94D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.06D-06 EigRej= 9.69D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.6811682005 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= 1466 1471 1478 1488 1499 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 23:15:38 2017, MaxMem= 2147483648 cpu: 3287.3 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 23:15:39 2017, MaxMem= 2147483648 cpu: 4.5 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001324 0.000025 0.000034 Ang= -0.15 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.78904506325 Leave Link 401 at Wed Mar 8 23:16:25 2017, MaxMem= 2147483648 cpu: 252.5 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.65914998108 DIIS: error= 4.56D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.65914998108 IErMin= 1 ErrMin= 4.56D-04 ErrMax= 4.56D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.37D-04 BMatP= 8.37D-04 IDIUse=3 WtCom= 9.95D-01 WtEn= 4.56D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.446 Goal= None Shift= 0.000 RMSDP=4.31D-05 MaxDP=6.93D-03 OVMax= 5.40D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 4.31D-05 CP: 1.00D+00 E= -6346.66056918940 Delta-E= -0.001419208320 Rises=F Damp=F DIIS: error= 5.31D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66056918940 IErMin= 2 ErrMin= 5.31D-05 ErrMax= 5.31D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.36D-05 BMatP= 8.37D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.157D-01 0.984D+00 Coeff: 0.157D-01 0.984D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.18D-05 MaxDP=1.23D-03 DE=-1.42D-03 OVMax= 3.54D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 1.17D-05 CP: 1.00D+00 9.61D-01 E= -6346.66047044856 Delta-E= 0.000098740838 Rises=F Damp=F DIIS: error= 1.59D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66056918940 IErMin= 2 ErrMin= 5.31D-05 ErrMax= 1.59D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.51D-05 BMatP= 1.36D-05 IDIUse=3 WtCom= 4.42D-01 WtEn= 5.58D-01 Coeff-Com: -0.183D-02 0.734D+00 0.267D+00 Coeff-En: 0.000D+00 0.815D+00 0.185D+00 Coeff: -0.808D-03 0.779D+00 0.221D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=7.12D-06 MaxDP=9.51D-04 DE= 9.87D-05 OVMax= 2.17D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -6346.66161001104 Delta-E= -0.001139562475 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66161001104 IErMin= 1 ErrMin= 3.75D-05 ErrMax= 3.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.12D-05 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=7.12D-06 MaxDP=9.51D-04 DE=-1.14D-03 OVMax= 2.41D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.36D-05 CP: 1.00D+00 E= -6346.66160594084 Delta-E= 0.000004070200 Rises=F Damp=F DIIS: error= 5.27D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 1 EnMin= -6346.66161001104 IErMin= 1 ErrMin= 3.75D-05 ErrMax= 5.27D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.33D-05 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.530D+00 0.470D+00 Coeff: 0.530D+00 0.470D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=6.08D-06 MaxDP=1.42D-03 DE= 4.07D-06 OVMax= 2.00D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 5.87D-06 CP: 1.00D+00 9.35D-01 E= -6346.66161447370 Delta-E= -0.000008532861 Rises=F Damp=F DIIS: error= 4.33D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -6346.66161447370 IErMin= 1 ErrMin= 3.75D-05 ErrMax= 4.33D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.98D-06 BMatP= 1.12D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.874D-01 0.400D+00 0.513D+00 Coeff: 0.874D-01 0.400D+00 0.513D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.29D-06 MaxDP=2.20D-04 DE=-8.53D-06 OVMax= 8.77D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.58D-06 CP: 1.00D+00 9.54D-01 7.28D-01 E= -6346.66162139737 Delta-E= -0.000006923678 Rises=F Damp=F DIIS: error= 1.68D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66162139737 IErMin= 4 ErrMin= 1.68D-05 ErrMax= 1.68D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.35D-06 BMatP= 6.98D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.222D-02 0.247D+00 0.382D+00 0.368D+00 Coeff: 0.222D-02 0.247D+00 0.382D+00 0.368D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=8.44D-07 MaxDP=8.65D-05 DE=-6.92D-06 OVMax= 3.30D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 6.35D-07 CP: 1.00D+00 9.59D-01 7.06D-01 6.67D-01 E= -6346.66162282805 Delta-E= -0.000001430672 Rises=F Damp=F DIIS: error= 5.08D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66162282805 IErMin= 5 ErrMin= 5.08D-06 ErrMax= 5.08D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.65D-08 BMatP= 1.35D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.467D-02 0.139D+00 0.221D+00 0.253D+00 0.391D+00 Coeff: -0.467D-02 0.139D+00 0.221D+00 0.253D+00 0.391D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.66D-07 MaxDP=5.94D-05 DE=-1.43D-06 OVMax= 1.09D-04 Cycle 9 Pass 1 IDiag 1: RMSU= 2.37D-07 CP: 1.00D+00 9.62D-01 6.88D-01 6.31D-01 6.20D-01 E= -6346.66162292141 Delta-E= -0.000000093361 Rises=F Damp=F DIIS: error= 1.95D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.66162292141 IErMin= 6 ErrMin= 1.95D-06 ErrMax= 1.95D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.25D-09 BMatP= 8.65D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.344D-02 0.764D-01 0.122D+00 0.144D+00 0.276D+00 0.385D+00 Coeff: -0.344D-02 0.764D-01 0.122D+00 0.144D+00 0.276D+00 0.385D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.03D-07 MaxDP=1.93D-05 DE=-9.34D-08 OVMax= 3.43D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 7.50D-08 CP: 1.00D+00 9.62D-01 6.90D-01 6.14D-01 6.32D-01 CP: 7.37D-01 E= -6346.66162293052 Delta-E= -0.000000009117 Rises=F Damp=F DIIS: error= 7.95D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66162293052 IErMin= 7 ErrMin= 7.95D-07 ErrMax= 7.95D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.55D-09 BMatP= 9.25D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-02 0.261D-01 0.421D-01 0.520D-01 0.124D+00 0.289D+00 Coeff-Com: 0.468D+00 Coeff: -0.145D-02 0.261D-01 0.421D-01 0.520D-01 0.124D+00 0.289D+00 Coeff: 0.468D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.75D-08 MaxDP=6.45D-06 DE=-9.12D-09 OVMax= 1.33D-05 Cycle 11 Pass 1 IDiag 1: RMSU= 2.52D-08 CP: 1.00D+00 9.63D-01 6.89D-01 6.11D-01 6.20D-01 CP: 7.27D-01 6.83D-01 E= -6346.66162293172 Delta-E= -0.000000001201 Rises=F Damp=F DIIS: error= 2.12D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.66162293172 IErMin= 8 ErrMin= 2.12D-07 ErrMax= 2.12D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.09D-10 BMatP= 1.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.544D-03 0.810D-02 0.132D-01 0.173D-01 0.505D-01 0.148D+00 Coeff-Com: 0.318D+00 0.445D+00 Coeff: -0.544D-03 0.810D-02 0.132D-01 0.173D-01 0.505D-01 0.148D+00 Coeff: 0.318D+00 0.445D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.10D-08 MaxDP=1.38D-06 DE=-1.20D-09 OVMax= 3.96D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 8.65D-09 CP: 1.00D+00 9.63D-01 6.90D-01 6.11D-01 6.16D-01 CP: 7.30D-01 7.26D-01 8.03D-01 E= -6346.66162293294 Delta-E= -0.000000001217 Rises=F Damp=F DIIS: error= 1.20D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.66162293294 IErMin= 9 ErrMin= 1.20D-07 ErrMax= 1.20D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.84D-11 BMatP= 2.09D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.210D-03 0.259D-02 0.427D-02 0.590D-02 0.203D-01 0.686D-01 Coeff-Com: 0.161D+00 0.303D+00 0.435D+00 Coeff: -0.210D-03 0.259D-02 0.427D-02 0.590D-02 0.203D-01 0.686D-01 Coeff: 0.161D+00 0.303D+00 0.435D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.92D-09 MaxDP=9.16D-07 DE=-1.22D-09 OVMax= 1.86D-06 SCF Done: E(RB97D) = -6346.66162293 A.U. after 12 cycles NFock= 12 Conv=0.59D-08 -V/T= 2.0026 KE= 6.329895788641D+03 PE=-3.428988996605D+04 EE= 1.198965148493D+04 Leave Link 502 at Wed Mar 8 23:26:55 2017, MaxMem= 2147483648 cpu: 3485.1 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135840 LenP2D= 282392. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 23:27:06 2017, MaxMem= 2147483648 cpu: 59.7 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 23:27:06 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 23:28:49 2017, MaxMem= 2147483648 cpu: 571.9 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 8.67082125D-03-2.56369052D-03-5.06959818D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000050675 -0.000077826 -0.000108856 2 33 0.000169109 -0.000087930 0.000011735 3 33 -0.000049455 -0.000238368 0.000044923 4 6 0.000064267 -0.000020360 0.000163437 5 6 -0.000128007 0.000162303 -0.000026939 6 6 -0.000089539 -0.000035018 0.000060254 7 1 0.000005640 0.000046177 0.000003832 8 6 -0.000004501 -0.000057081 -0.000001587 9 1 0.000033985 0.000084884 0.000003253 10 6 -0.000079182 0.000004479 -0.000097885 11 1 0.000049906 0.000018709 0.000010659 12 6 0.000057878 -0.000099964 0.000336088 13 6 0.000046611 -0.000002595 -0.000301223 14 1 -0.000006518 0.000071974 -0.000180289 15 6 -0.000190356 -0.000057772 0.000056469 16 1 0.000021275 -0.000080413 -0.000054699 17 1 0.000113508 -0.000009529 0.000064203 18 1 -0.000012093 0.000020307 0.000000085 19 6 0.000012643 0.000012473 0.000295527 20 1 0.000033621 0.000068861 -0.000057699 21 1 -0.000062700 -0.000027988 -0.000034823 22 1 -0.000038355 0.000104500 -0.000062938 23 6 -0.000001079 0.000068027 0.000046083 24 1 -0.000036061 -0.000032054 -0.000162757 25 6 0.000195131 -0.000172936 -0.000065596 26 1 0.000113480 -0.000006073 -0.000142057 27 1 -0.000013844 0.000062047 0.000028915 28 1 -0.000061483 -0.000009601 -0.000007014 29 6 -0.000121654 -0.000123530 -0.000016918 30 1 -0.000002281 -0.000010914 0.000051023 31 1 -0.000016403 -0.000060080 0.000015705 32 1 -0.000017481 -0.000019111 0.000156377 33 6 0.000197280 0.000115763 -0.000134014 34 6 -0.000146051 0.000056816 -0.000043574 35 6 0.000015929 -0.000106277 -0.000014826 36 1 0.000039715 0.000039292 0.000078034 37 6 -0.000062214 0.000064253 0.000032956 38 1 0.000057836 -0.000058487 0.000037978 39 6 0.000094713 0.000100653 -0.000062301 40 1 0.000031812 -0.000002293 0.000060142 41 6 -0.000097248 -0.000171268 -0.000002172 42 6 -0.000182029 -0.000111741 -0.000048847 43 1 -0.000015492 -0.000059311 0.000049647 44 6 -0.000009284 0.000120621 0.000056592 45 1 -0.000183168 0.000023986 -0.000107551 46 1 -0.000038473 -0.000003656 0.000007037 47 1 0.000036161 0.000005565 -0.000077829 48 6 -0.000057533 0.000183263 0.000073777 49 1 0.000026781 -0.000046528 0.000006943 50 1 0.000005732 -0.000012616 0.000012579 51 1 0.000023547 0.000012894 -0.000036266 52 6 -0.000068643 0.000146756 0.000101808 53 1 -0.000093044 0.000077877 0.000120243 54 6 -0.000139656 -0.000195750 -0.000219910 55 1 -0.000044364 0.000069567 0.000097018 56 1 0.000032888 0.000018685 0.000021202 57 1 0.000021426 0.000015877 -0.000032435 58 6 0.000033731 -0.000001447 -0.000121067 59 1 -0.000020394 0.000023436 0.000063228 60 1 -0.000016801 -0.000035060 0.000003157 61 1 0.000029487 0.000149729 -0.000040316 62 6 0.000047859 0.000177671 0.000285322 63 6 -0.000098860 0.000089743 0.000123530 64 6 0.000061688 0.000026895 -0.000014176 65 1 0.000044034 -0.000070012 0.000042716 66 6 0.000061156 0.000006485 -0.000054449 67 1 -0.000042377 -0.000046243 0.000080139 68 6 0.000018272 0.000039523 -0.000111837 69 1 -0.000146375 0.000007147 -0.000128304 70 6 0.000090772 0.000096983 -0.000067324 71 6 0.000184622 -0.000143538 -0.000281120 72 1 0.000012823 -0.000018350 -0.000079098 73 6 0.000029867 0.000061578 0.000158017 74 1 -0.000046198 0.000044451 -0.000055906 75 1 -0.000093128 0.000019362 0.000005889 76 1 0.000002336 -0.000004771 -0.000008602 77 6 -0.000078975 0.000010682 0.000217037 78 1 0.000018425 -0.000024138 -0.000004655 79 1 -0.000005738 -0.000004029 -0.000024215 80 1 0.000062458 -0.000013217 -0.000037281 81 6 -0.000107977 0.000061677 0.000086073 82 1 -0.000025512 -0.000160938 0.000043612 83 6 -0.000055774 -0.000096582 0.000048078 84 1 0.000044529 -0.000002033 -0.000015725 85 1 0.000033745 0.000003755 0.000014422 86 1 0.000088012 -0.000001213 0.000038588 87 6 -0.000030285 -0.000149210 -0.000094313 88 1 0.000008216 0.000068771 0.000030086 89 1 0.000018158 -0.000001020 -0.000010977 90 1 0.000081018 0.000069088 0.000065942 91 6 0.000201835 -0.000232486 0.000412611 92 6 0.000057751 -0.000138585 -0.000157725 93 6 0.000016988 0.000209200 -0.000138949 94 1 -0.000122899 0.000002182 -0.000037431 95 6 0.000017570 -0.000100164 0.000209923 96 1 -0.000073920 0.000061108 -0.000042509 97 6 0.000205600 -0.000282059 -0.000178927 98 1 0.000142698 0.000103983 0.000017570 99 6 -0.000241126 0.000589502 -0.000568903 100 6 -0.000131486 -0.000092610 0.000030582 101 1 0.000030601 -0.000091826 -0.000120045 102 6 -0.000040898 0.000005188 -0.000009304 103 1 0.000091555 0.000025328 0.000021065 104 1 0.000037990 -0.000036690 0.000033053 105 1 0.000076330 0.000005518 0.000012399 106 6 0.000010095 -0.000042249 0.000199095 107 1 0.000084379 -0.000097984 -0.000001271 108 1 -0.000002571 0.000018935 0.000002133 109 1 0.000065029 -0.000018238 -0.000135805 110 6 0.000076441 0.000112165 0.000155878 111 1 0.000131946 0.000115211 0.000072707 112 6 -0.000165157 -0.000050243 -0.000115786 113 1 0.000068996 0.000075992 0.000242647 114 1 -0.000015346 -0.000049802 0.000061027 115 1 -0.000120722 -0.000016424 0.000050155 116 6 -0.000197348 -0.000126402 -0.000074107 117 1 0.000056453 0.000091135 0.000026047 118 1 0.000001413 -0.000059962 -0.000003863 119 1 0.000051631 0.000055563 -0.000122258 ------------------------------------------------------------------- Cartesian Forces: Max 0.000589502 RMS 0.000105622 Leave Link 716 at Wed Mar 8 23:28:49 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.001691609 RMS 0.000195722 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 = .19572D-03 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 DE= 1.06D-05 DEPred=-3.40D-05 R=-3.11D-01 Trust test=-3.11D-01 RLast= 1.00D-01 DXMaxT set to 5.95D-02 ITU= -1 1 -1 1 0 1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 0 ITU= -1 1 0 -1 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00135 0.00269 0.00279 0.00284 0.00301 Eigenvalues --- 0.00314 0.00322 0.00327 0.00354 0.00389 Eigenvalues --- 0.00395 0.00403 0.00407 0.00408 0.00452 Eigenvalues --- 0.00461 0.00486 0.00501 0.00522 0.00537 Eigenvalues --- 0.00621 0.00722 0.00906 0.01069 0.01156 Eigenvalues --- 0.01188 0.01247 0.01336 0.01339 0.01366 Eigenvalues --- 0.01394 0.01437 0.01587 0.01634 0.01810 Eigenvalues --- 0.01914 0.02072 0.02107 0.02146 0.02207 Eigenvalues --- 0.02273 0.02285 0.02301 0.02313 0.02338 Eigenvalues --- 0.02347 0.02353 0.02364 0.02380 0.02390 Eigenvalues --- 0.02399 0.02415 0.02431 0.02445 0.02453 Eigenvalues --- 0.02478 0.02498 0.02953 0.03255 0.03374 Eigenvalues --- 0.03541 0.03720 0.03800 0.03862 0.03887 Eigenvalues --- 0.03959 0.03981 0.04120 0.04214 0.04845 Eigenvalues --- 0.04899 0.04931 0.04992 0.04997 0.05027 Eigenvalues --- 0.05037 0.05095 0.05184 0.05312 0.05322 Eigenvalues --- 0.05362 0.05408 0.05419 0.05423 0.05432 Eigenvalues --- 0.05463 0.05489 0.05494 0.05508 0.05511 Eigenvalues --- 0.05527 0.05536 0.05563 0.05606 0.05625 Eigenvalues --- 0.05635 0.05635 0.05642 0.05647 0.05651 Eigenvalues --- 0.05652 0.05657 0.05667 0.05671 0.05677 Eigenvalues --- 0.05692 0.05698 0.05702 0.05719 0.05726 Eigenvalues --- 0.05749 0.05768 0.05773 0.05789 0.05821 Eigenvalues --- 0.05891 0.05908 0.06023 0.07195 0.07429 Eigenvalues --- 0.08350 0.10448 0.11889 0.12164 0.13268 Eigenvalues --- 0.13716 0.13867 0.14278 0.14413 0.14680 Eigenvalues --- 0.15001 0.15393 0.15691 0.15757 0.15879 Eigenvalues --- 0.15956 0.15995 0.15997 0.15997 0.15998 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 0.16002 Eigenvalues --- 0.16004 0.16006 0.16007 0.16017 0.16021 Eigenvalues --- 0.16041 0.16046 0.16064 0.16081 0.16100 Eigenvalues --- 0.16136 0.16171 0.16232 0.16252 0.16316 Eigenvalues --- 0.16495 0.16706 0.17085 0.17142 0.17591 Eigenvalues --- 0.17715 0.17863 0.18262 0.18338 0.18493 Eigenvalues --- 0.18586 0.18764 0.18928 0.19358 0.19865 Eigenvalues --- 0.20926 0.21101 0.22040 0.22107 0.22125 Eigenvalues --- 0.22198 0.23437 0.23477 0.23541 0.23591 Eigenvalues --- 0.24194 0.24699 0.24716 0.24840 0.24912 Eigenvalues --- 0.24963 0.25260 0.25982 0.26173 0.26703 Eigenvalues --- 0.26948 0.28507 0.28764 0.28803 0.28868 Eigenvalues --- 0.28991 0.29014 0.29075 0.29388 0.29532 Eigenvalues --- 0.29616 0.29636 0.29660 0.29675 0.29696 Eigenvalues --- 0.29825 0.29982 0.30131 0.30274 0.30347 Eigenvalues --- 0.30563 0.30702 0.30784 0.31133 0.32717 Eigenvalues --- 0.34962 0.35850 0.38566 0.38716 0.39499 Eigenvalues --- 0.39826 0.40791 0.40954 0.41856 0.42331 Eigenvalues --- 0.43731 0.44084 0.44312 0.44785 0.45407 Eigenvalues --- 0.46025 0.46721 0.47088 0.47277 0.47544 Eigenvalues --- 0.47619 0.47646 0.47717 0.47744 0.47821 Eigenvalues --- 0.47870 0.48037 0.48177 0.48293 0.48602 Eigenvalues --- 0.48718 0.49139 0.49989 0.50193 0.50455 Eigenvalues --- 0.50464 0.50717 0.50899 0.51115 0.51127 Eigenvalues --- 0.51172 0.51194 0.51222 0.51233 0.51265 Eigenvalues --- 0.51278 0.51284 0.51289 0.51292 0.51295 Eigenvalues --- 0.51309 0.51318 0.51320 0.51328 0.51333 Eigenvalues --- 0.51337 0.51342 0.51356 0.51365 0.51377 Eigenvalues --- 0.51382 0.51390 0.51398 0.51412 0.51421 Eigenvalues --- 0.51422 0.51428 0.51430 0.51440 0.51457 Eigenvalues --- 0.51468 0.51472 0.51488 0.51496 0.51505 Eigenvalues --- 0.51517 0.51531 0.51549 0.51574 0.51615 Eigenvalues --- 0.51622 0.52092 0.52725 0.53021 0.57480 Eigenvalues --- 0.57535 0.57579 0.57614 0.57623 0.57654 Eigenvalues --- 0.57717 0.57791 0.57812 0.57834 0.57891 Eigenvalues --- 0.60107 0.69902 0.73621 0.81776 0.89869 Eigenvalues --- 1.33036 En-DIIS/RFO-DIIS IScMMF= 0 using points: 32 31 30 29 28 RFO step: Lambda=-3.74782295D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.00D-04 SmlDif= 1.00D-05 RMS Error= 0.3496747016D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.42621 0.71101 -0.03206 -0.06894 -0.03622 Iteration 1 RMS(Cart)= 0.00969010 RMS(Int)= 0.00002418 Iteration 2 RMS(Cart)= 0.00004374 RMS(Int)= 0.00000060 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000060 ITry= 1 IFail=0 DXMaxC= 4.62D-02 DCOld= 1.00D+10 DXMaxT= 5.95D-02 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.13369 0.00027 0.00259 -0.00122 0.00137 5.13506 R2 5.13460 0.00023 0.00161 -0.00077 0.00083 5.13543 R3 3.79435 0.00016 0.00049 -0.00022 0.00027 3.79462 R4 3.86416 0.00053 0.00072 0.00032 0.00104 3.86521 R5 3.79455 0.00000 0.00072 -0.00112 -0.00040 3.79415 R6 3.86681 0.00009 0.00107 -0.00104 0.00002 3.86683 R7 2.68119 -0.00016 -0.00023 0.00022 -0.00001 2.68118 R8 2.69114 0.00014 -0.00019 0.00004 -0.00015 2.69099 R9 2.65377 -0.00003 -0.00004 0.00007 0.00003 2.65380 R10 2.88824 0.00002 0.00009 -0.00021 -0.00012 2.88812 R11 2.05675 -0.00003 -0.00031 0.00026 -0.00005 2.05670 R12 2.62782 -0.00020 -0.00023 0.00026 0.00002 2.62785 R13 2.05837 -0.00009 -0.00028 0.00016 -0.00012 2.05825 R14 2.63412 -0.00014 -0.00029 0.00033 0.00005 2.63417 R15 2.05482 -0.00005 -0.00032 0.00028 -0.00004 2.05477 R16 2.64752 0.00002 -0.00024 0.00015 -0.00009 2.64743 R17 2.89352 -0.00033 -0.00036 -0.00021 -0.00057 2.89295 R18 2.06818 0.00002 0.00022 -0.00018 0.00004 2.06821 R19 2.91284 0.00010 0.00011 -0.00023 -0.00012 2.91272 R20 2.91590 -0.00017 -0.00006 -0.00031 -0.00037 2.91553 R21 2.07308 -0.00007 0.00003 -0.00002 0.00001 2.07309 R22 2.07310 0.00010 0.00000 0.00011 0.00011 2.07320 R23 2.07473 -0.00002 0.00002 0.00006 0.00007 2.07480 R24 2.07695 -0.00006 0.00008 -0.00007 0.00001 2.07696 R25 2.07667 -0.00005 0.00004 -0.00001 0.00004 2.07671 R26 2.07285 0.00012 -0.00004 0.00019 0.00016 2.07300 R27 2.07024 0.00004 0.00022 -0.00011 0.00011 2.07036 R28 2.91034 -0.00021 -0.00005 -0.00037 -0.00042 2.90992 R29 2.92084 0.00015 0.00002 -0.00004 -0.00002 2.92082 R30 2.07307 0.00011 0.00005 0.00002 0.00007 2.07315 R31 2.07417 0.00006 0.00004 0.00007 0.00011 2.07428 R32 2.07566 0.00003 0.00008 0.00003 0.00010 2.07576 R33 2.07646 0.00004 0.00006 0.00002 0.00008 2.07654 R34 2.07711 -0.00004 0.00004 0.00000 0.00003 2.07715 R35 2.07181 0.00001 0.00002 0.00003 0.00005 2.07186 R36 2.70368 0.00037 0.00010 0.00004 0.00014 2.70381 R37 2.70520 0.00031 -0.00012 0.00029 0.00016 2.70536 R38 2.65669 -0.00008 -0.00019 0.00015 -0.00004 2.65665 R39 2.88567 -0.00006 -0.00010 0.00002 -0.00008 2.88559 R40 2.05691 -0.00009 -0.00030 0.00019 -0.00011 2.05680 R41 2.62349 -0.00013 -0.00022 0.00025 0.00004 2.62352 R42 2.05828 -0.00009 -0.00029 0.00018 -0.00011 2.05817 R43 2.63665 -0.00022 -0.00039 0.00038 -0.00001 2.63664 R44 2.05424 0.00001 -0.00031 0.00030 -0.00002 2.05423 R45 2.64232 -0.00007 -0.00015 0.00011 -0.00004 2.64228 R46 2.88619 -0.00003 -0.00013 -0.00014 -0.00027 2.88592 R47 2.06338 0.00006 0.00004 0.00003 0.00008 2.06346 R48 2.91227 0.00012 0.00001 -0.00013 -0.00012 2.91215 R49 2.91734 -0.00006 -0.00017 -0.00007 -0.00024 2.91710 R50 2.06394 -0.00003 -0.00007 0.00007 0.00001 2.06395 R51 2.07496 0.00000 0.00005 0.00001 0.00006 2.07502 R52 2.07681 0.00002 0.00005 0.00002 0.00007 2.07688 R53 2.07483 -0.00004 0.00007 -0.00004 0.00003 2.07486 R54 2.07559 0.00001 0.00005 0.00003 0.00008 2.07566 R55 2.07400 0.00003 0.00006 0.00001 0.00007 2.07407 R56 2.06796 -0.00008 0.00004 -0.00003 0.00001 2.06797 R57 2.90755 -0.00014 -0.00029 -0.00011 -0.00040 2.90715 R58 2.91462 -0.00008 0.00001 -0.00022 -0.00021 2.91441 R59 2.07148 -0.00010 -0.00004 0.00003 -0.00002 2.07147 R60 2.07392 0.00004 0.00005 0.00004 0.00009 2.07401 R61 2.07565 0.00000 0.00008 0.00001 0.00009 2.07574 R62 2.07702 0.00001 0.00008 -0.00002 0.00006 2.07708 R63 2.07684 -0.00002 0.00004 0.00000 0.00004 2.07688 R64 2.07140 -0.00015 -0.00014 0.00014 0.00001 2.07140 R65 2.68086 -0.00001 -0.00023 0.00014 -0.00008 2.68077 R66 2.69109 0.00004 0.00013 -0.00039 -0.00025 2.69084 R67 2.65397 -0.00003 -0.00002 0.00000 -0.00003 2.65395 R68 2.88886 0.00000 0.00004 -0.00008 -0.00003 2.88882 R69 2.05679 -0.00008 -0.00030 0.00021 -0.00009 2.05670 R70 2.62774 -0.00009 -0.00035 0.00045 0.00011 2.62784 R71 2.05839 -0.00009 -0.00030 0.00017 -0.00013 2.05826 R72 2.63415 -0.00008 -0.00020 0.00030 0.00010 2.63425 R73 2.05506 -0.00017 -0.00037 0.00025 -0.00012 2.05493 R74 2.64736 0.00011 -0.00038 0.00043 0.00005 2.64741 R75 2.89288 0.00023 -0.00017 0.00011 -0.00006 2.89282 R76 2.06840 -0.00005 0.00010 -0.00006 0.00005 2.06845 R77 2.91271 0.00016 -0.00001 0.00001 -0.00001 2.91270 R78 2.91565 -0.00011 -0.00022 -0.00009 -0.00031 2.91534 R79 2.07302 -0.00002 0.00001 0.00001 0.00002 2.07305 R80 2.07310 0.00009 -0.00002 0.00017 0.00015 2.07325 R81 2.07465 0.00000 0.00002 0.00006 0.00008 2.07472 R82 2.07673 0.00000 0.00008 -0.00003 0.00006 2.07679 R83 2.07640 0.00002 0.00002 0.00006 0.00008 2.07648 R84 2.07299 0.00004 0.00009 0.00000 0.00009 2.07307 R85 2.07022 0.00016 0.00041 -0.00023 0.00017 2.07039 R86 2.90980 0.00011 -0.00013 0.00002 -0.00011 2.90969 R87 2.92126 -0.00003 0.00011 -0.00040 -0.00029 2.92097 R88 2.07299 0.00003 0.00000 0.00007 0.00007 2.07306 R89 2.07438 0.00002 -0.00004 0.00012 0.00008 2.07446 R90 2.07549 0.00004 0.00009 0.00003 0.00011 2.07560 R91 2.07632 0.00007 0.00006 0.00004 0.00011 2.07643 R92 2.07711 -0.00001 0.00001 0.00004 0.00005 2.07716 R93 2.07214 -0.00007 -0.00002 0.00002 -0.00001 2.07213 R94 2.70364 0.00043 0.00050 -0.00036 0.00014 2.70378 R95 2.70741 -0.00060 0.00012 -0.00088 -0.00076 2.70666 R96 2.65695 -0.00018 -0.00032 0.00020 -0.00012 2.65683 R97 2.88589 -0.00015 -0.00065 0.00046 -0.00019 2.88569 R98 2.05688 -0.00004 -0.00035 0.00028 -0.00007 2.05681 R99 2.62311 0.00005 -0.00041 0.00057 0.00015 2.62326 R100 2.05830 -0.00009 -0.00030 0.00018 -0.00012 2.05818 R101 2.63700 -0.00017 -0.00034 0.00036 0.00001 2.63701 R102 2.05414 -0.00006 -0.00045 0.00037 -0.00008 2.05406 R103 2.64152 0.00026 0.00008 0.00011 0.00019 2.64171 R104 2.88561 0.00033 0.00058 -0.00044 0.00014 2.88575 R105 2.06305 -0.00009 -0.00006 0.00014 0.00008 2.06313 R106 2.91138 0.00015 0.00029 -0.00029 -0.00001 2.91137 R107 2.91711 -0.00001 -0.00070 0.00054 -0.00017 2.91695 R108 2.06390 0.00006 0.00000 0.00003 0.00004 2.06394 R109 2.07507 -0.00004 -0.00005 0.00008 0.00003 2.07510 R110 2.07673 0.00004 0.00010 0.00000 0.00010 2.07682 R111 2.07449 0.00013 0.00013 0.00000 0.00014 2.07463 R112 2.07560 0.00001 0.00004 0.00003 0.00007 2.07567 R113 2.07417 -0.00007 0.00007 -0.00006 0.00001 2.07418 R114 2.06793 -0.00004 0.00017 -0.00017 0.00000 2.06793 R115 2.90628 0.00024 -0.00012 0.00011 -0.00001 2.90628 R116 2.91546 -0.00018 -0.00005 -0.00029 -0.00034 2.91512 R117 2.07162 -0.00024 -0.00002 0.00000 -0.00002 2.07160 R118 2.07391 0.00003 0.00003 0.00006 0.00009 2.07400 R119 2.07569 -0.00005 0.00006 -0.00002 0.00004 2.07573 R120 2.07705 -0.00001 0.00007 -0.00002 0.00005 2.07709 R121 2.07686 -0.00002 0.00004 0.00000 0.00004 2.07690 R122 2.07108 0.00012 -0.00008 0.00019 0.00011 2.07120 A1 1.52215 0.00169 -0.00037 0.00073 0.00036 1.52252 A2 1.93776 -0.00088 -0.00117 0.00000 -0.00117 1.93659 A3 1.25381 0.00068 0.00141 -0.00177 -0.00035 1.25346 A4 1.82909 0.00003 0.00051 -0.00024 0.00027 1.82936 A5 1.93507 -0.00025 -0.00073 0.00077 0.00004 1.93511 A6 1.24903 0.00074 -0.00176 0.00327 0.00151 1.25054 A7 1.83052 0.00006 0.00125 -0.00120 0.00005 1.83056 A8 2.12317 -0.00081 -0.00080 0.00092 0.00012 2.12329 A9 2.06224 0.00111 0.00118 -0.00055 0.00062 2.06287 A10 2.08928 -0.00026 -0.00009 -0.00016 -0.00025 2.08902 A11 2.07646 0.00022 -0.00002 0.00016 0.00014 2.07660 A12 2.16242 -0.00011 -0.00068 0.00114 0.00046 2.16287 A13 2.04406 -0.00011 0.00072 -0.00132 -0.00061 2.04345 A14 2.07931 -0.00004 0.00004 -0.00028 -0.00024 2.07908 A15 2.11863 0.00001 0.00008 -0.00002 0.00006 2.11870 A16 2.08524 0.00003 -0.00012 0.00030 0.00017 2.08541 A17 2.09994 0.00005 0.00014 -0.00005 0.00008 2.10002 A18 2.08472 -0.00009 -0.00013 0.00000 -0.00013 2.08458 A19 2.09839 0.00004 -0.00001 0.00006 0.00005 2.09844 A20 2.07908 -0.00004 -0.00003 0.00029 0.00026 2.07934 A21 2.11776 0.00011 0.00010 -0.00016 -0.00005 2.11770 A22 2.08635 -0.00007 -0.00008 -0.00013 -0.00020 2.08614 A23 2.07674 0.00003 0.00004 0.00027 0.00031 2.07705 A24 2.13105 0.00064 0.00002 0.00048 0.00051 2.13156 A25 2.07309 -0.00065 -0.00001 -0.00064 -0.00065 2.07244 A26 1.89859 0.00006 -0.00017 0.00061 0.00044 1.89903 A27 1.97195 -0.00016 0.00032 -0.00098 -0.00067 1.97128 A28 1.93551 0.00001 0.00020 -0.00020 -0.00001 1.93551 A29 1.84642 0.00010 0.00010 0.00019 0.00029 1.84671 A30 1.88535 -0.00016 -0.00012 -0.00006 -0.00019 1.88516 A31 1.92184 0.00014 -0.00034 0.00051 0.00017 1.92201 A32 1.93662 0.00008 0.00078 -0.00078 0.00001 1.93663 A33 1.90597 0.00009 0.00032 -0.00006 0.00026 1.90624 A34 1.94830 -0.00005 0.00006 -0.00001 0.00005 1.94835 A35 1.89502 -0.00008 -0.00006 -0.00019 -0.00025 1.89477 A36 1.88957 -0.00004 -0.00056 0.00041 -0.00015 1.88942 A37 1.88697 -0.00001 -0.00058 0.00066 0.00007 1.88705 A38 1.92026 0.00011 0.00005 0.00029 0.00035 1.92061 A39 1.92575 0.00005 0.00056 -0.00052 0.00005 1.92580 A40 1.94544 -0.00004 0.00046 -0.00040 0.00006 1.94550 A41 1.89541 -0.00007 -0.00039 0.00025 -0.00014 1.89526 A42 1.88387 -0.00003 -0.00036 0.00013 -0.00024 1.88363 A43 1.89181 -0.00003 -0.00037 0.00028 -0.00009 1.89173 A44 1.89340 0.00005 -0.00002 0.00013 0.00011 1.89351 A45 2.01163 -0.00034 -0.00041 -0.00070 -0.00112 2.01051 A46 1.90243 0.00015 -0.00021 0.00058 0.00037 1.90280 A47 1.85813 -0.00004 0.00003 -0.00027 -0.00024 1.85789 A48 1.88382 0.00013 0.00074 0.00022 0.00096 1.88478 A49 1.91024 0.00007 -0.00004 0.00008 0.00004 1.91028 A50 1.95536 -0.00023 0.00042 -0.00068 -0.00026 1.95510 A51 1.90368 0.00000 0.00003 -0.00005 -0.00002 1.90367 A52 1.94760 0.00012 0.00023 0.00015 0.00038 1.94798 A53 1.89011 0.00008 -0.00015 0.00010 -0.00005 1.89006 A54 1.88943 0.00005 -0.00043 0.00048 0.00005 1.88947 A55 1.87512 -0.00002 -0.00014 0.00003 -0.00011 1.87501 A56 1.91530 0.00000 -0.00015 0.00021 0.00006 1.91537 A57 1.92888 -0.00001 0.00038 -0.00037 0.00001 1.92890 A58 1.93710 0.00023 0.00051 0.00000 0.00050 1.93760 A59 1.89330 -0.00004 -0.00031 0.00003 -0.00027 1.89302 A60 1.89360 -0.00011 -0.00023 -0.00006 -0.00029 1.89331 A61 1.89470 -0.00007 -0.00023 0.00019 -0.00004 1.89466 A62 2.19336 0.00035 0.00016 -0.00019 -0.00003 2.19334 A63 2.01288 0.00006 0.00008 0.00032 0.00040 2.01329 A64 2.07627 -0.00041 -0.00031 -0.00012 -0.00042 2.07585 A65 2.07708 0.00008 0.00016 0.00011 0.00027 2.07735 A66 2.17181 0.00048 0.00018 0.00001 0.00019 2.17200 A67 2.03428 -0.00056 -0.00035 -0.00011 -0.00046 2.03382 A68 2.07152 -0.00006 -0.00016 0.00006 -0.00010 2.07142 A69 2.12312 0.00014 0.00007 0.00004 0.00011 2.12323 A70 2.08851 -0.00008 0.00010 -0.00010 0.00000 2.08851 A71 2.10063 0.00002 0.00006 0.00000 0.00006 2.10069 A72 2.08456 -0.00005 -0.00003 -0.00014 -0.00016 2.08439 A73 2.09793 0.00003 -0.00003 0.00014 0.00010 2.09803 A74 2.08145 0.00004 0.00004 0.00028 0.00032 2.08178 A75 2.11951 0.00006 0.00002 -0.00001 0.00002 2.11953 A76 2.08221 -0.00010 -0.00006 -0.00028 -0.00034 2.08186 A77 2.08382 0.00018 0.00025 0.00010 0.00035 2.08417 A78 2.13363 0.00063 0.00017 0.00086 0.00103 2.13466 A79 2.06370 -0.00081 -0.00046 -0.00092 -0.00138 2.06232 A80 1.89376 0.00002 0.00052 -0.00032 0.00021 1.89397 A81 1.93913 -0.00006 -0.00042 0.00021 -0.00021 1.93892 A82 1.96385 0.00000 -0.00023 -0.00018 -0.00041 1.96344 A83 1.87543 0.00012 0.00010 0.00051 0.00062 1.87604 A84 1.87744 0.00000 0.00019 -0.00002 0.00017 1.87760 A85 1.91101 -0.00007 -0.00013 -0.00018 -0.00030 1.91070 A86 1.93894 0.00028 0.00064 -0.00015 0.00049 1.93943 A87 1.92063 0.00003 0.00036 -0.00025 0.00011 1.92074 A88 1.92412 -0.00014 -0.00017 0.00002 -0.00016 1.92397 A89 1.88780 -0.00009 -0.00034 0.00029 -0.00005 1.88775 A90 1.89712 -0.00008 -0.00034 0.00022 -0.00011 1.89700 A91 1.89421 -0.00001 -0.00017 -0.00012 -0.00029 1.89391 A92 1.94312 0.00003 0.00032 -0.00023 0.00009 1.94321 A93 1.91138 -0.00004 0.00006 -0.00008 -0.00003 1.91135 A94 1.94370 0.00005 0.00048 -0.00025 0.00023 1.94394 A95 1.88191 -0.00001 -0.00040 0.00028 -0.00013 1.88178 A96 1.88846 -0.00002 -0.00021 0.00013 -0.00008 1.88838 A97 1.89354 -0.00001 -0.00029 0.00018 -0.00011 1.89343 A98 1.88743 0.00009 0.00053 0.00021 0.00074 1.88817 A99 1.99423 -0.00015 -0.00009 -0.00074 -0.00082 1.99341 A100 1.91055 0.00005 -0.00002 -0.00009 -0.00011 1.91044 A101 1.85296 0.00005 -0.00004 0.00035 0.00030 1.85326 A102 1.87426 -0.00004 0.00015 -0.00020 -0.00005 1.87421 A103 1.93916 0.00001 -0.00048 0.00050 0.00002 1.93918 A104 1.94227 0.00010 0.00064 -0.00039 0.00024 1.94251 A105 1.90491 0.00001 0.00011 -0.00005 0.00005 1.90497 A106 1.95557 0.00001 0.00008 0.00004 0.00012 1.95569 A107 1.88865 -0.00005 -0.00027 0.00006 -0.00021 1.88844 A108 1.89133 -0.00006 -0.00022 0.00001 -0.00021 1.89113 A109 1.87890 -0.00001 -0.00039 0.00036 -0.00002 1.87888 A110 1.92408 0.00008 -0.00001 0.00032 0.00030 1.92438 A111 1.92606 0.00002 0.00031 -0.00022 0.00009 1.92615 A112 1.93112 -0.00001 0.00064 -0.00069 -0.00004 1.93108 A113 1.89349 -0.00004 -0.00028 0.00013 -0.00014 1.89335 A114 1.89498 -0.00003 -0.00017 0.00000 -0.00017 1.89481 A115 1.89322 -0.00001 -0.00053 0.00047 -0.00006 1.89316 A116 2.12415 -0.00017 -0.00012 -0.00027 -0.00038 2.12377 A117 2.06137 0.00014 0.00061 -0.00022 0.00039 2.06176 A118 2.08912 0.00005 -0.00014 0.00034 0.00020 2.08932 A119 2.07631 0.00001 -0.00003 0.00007 0.00004 2.07635 A120 2.16324 -0.00006 -0.00031 0.00006 -0.00024 2.16300 A121 2.04342 0.00005 0.00032 -0.00012 0.00019 2.04362 A122 2.07914 -0.00001 -0.00005 -0.00003 -0.00008 2.07906 A123 2.11893 0.00000 0.00009 -0.00021 -0.00012 2.11881 A124 2.08511 0.00001 -0.00004 0.00024 0.00020 2.08531 A125 2.09980 0.00001 0.00015 -0.00014 0.00002 2.09982 A126 2.08462 0.00001 -0.00009 0.00013 0.00004 2.08466 A127 2.09863 -0.00002 -0.00006 0.00001 -0.00005 2.09858 A128 2.07973 -0.00013 -0.00024 0.00020 -0.00004 2.07969 A129 2.11744 0.00007 0.00012 -0.00012 -0.00001 2.11743 A130 2.08602 0.00007 0.00012 -0.00008 0.00004 2.08606 A131 2.07725 -0.00013 -0.00001 -0.00006 -0.00007 2.07718 A132 2.13188 -0.00016 -0.00026 -0.00009 -0.00034 2.13154 A133 2.07190 0.00029 0.00025 0.00020 0.00046 2.07236 A134 1.89938 0.00000 0.00035 -0.00050 -0.00015 1.89924 A135 1.97083 0.00001 -0.00006 0.00027 0.00021 1.97104 A136 1.93515 -0.00003 0.00010 0.00016 0.00026 1.93541 A137 1.84724 -0.00002 -0.00031 -0.00006 -0.00036 1.84687 A138 1.88527 -0.00005 -0.00052 0.00025 -0.00027 1.88500 A139 1.92190 0.00007 0.00039 -0.00014 0.00025 1.92214 A140 1.93608 0.00012 0.00047 -0.00025 0.00021 1.93630 A141 1.90636 0.00004 0.00025 -0.00014 0.00012 1.90648 A142 1.94835 -0.00003 0.00002 0.00009 0.00011 1.94846 A143 1.89495 -0.00007 -0.00023 0.00000 -0.00023 1.89472 A144 1.88943 -0.00004 -0.00034 0.00023 -0.00011 1.88932 A145 1.88729 -0.00001 -0.00021 0.00009 -0.00012 1.88717 A146 1.92100 0.00001 0.00040 -0.00031 0.00009 1.92109 A147 1.92565 0.00003 0.00007 0.00007 0.00014 1.92579 A148 1.94558 0.00003 0.00023 -0.00006 0.00017 1.94575 A149 1.89501 -0.00002 -0.00017 0.00008 -0.00009 1.89492 A150 1.88423 -0.00004 -0.00040 0.00008 -0.00032 1.88391 A151 1.89106 -0.00001 -0.00015 0.00014 -0.00001 1.89105 A152 1.89264 -0.00004 -0.00029 0.00025 -0.00004 1.89259 A153 2.01019 0.00010 0.00048 -0.00033 0.00016 2.01034 A154 1.90291 0.00006 -0.00031 0.00061 0.00030 1.90321 A155 1.85804 -0.00003 0.00025 -0.00060 -0.00035 1.85768 A156 1.88546 0.00005 0.00045 -0.00062 -0.00017 1.88529 A157 1.91059 -0.00013 -0.00055 0.00061 0.00007 1.91066 A158 1.95458 0.00003 0.00123 -0.00111 0.00012 1.95469 A159 1.90354 0.00001 -0.00036 0.00039 0.00003 1.90358 A160 1.94814 0.00009 0.00007 0.00032 0.00038 1.94853 A161 1.89012 -0.00002 -0.00012 0.00000 -0.00012 1.89000 A162 1.88978 -0.00005 -0.00056 0.00046 -0.00010 1.88968 A163 1.87517 -0.00007 -0.00032 -0.00002 -0.00035 1.87482 A164 1.91495 0.00003 -0.00005 0.00015 0.00010 1.91505 A165 1.92916 -0.00005 0.00018 -0.00020 -0.00002 1.92914 A166 1.93771 0.00014 0.00054 -0.00024 0.00030 1.93801 A167 1.89317 -0.00002 -0.00023 0.00003 -0.00020 1.89297 A168 1.89344 -0.00008 -0.00020 0.00002 -0.00018 1.89326 A169 1.89444 -0.00003 -0.00027 0.00026 -0.00001 1.89443 A170 2.19307 0.00135 0.00108 0.00007 0.00116 2.19422 A171 2.01406 -0.00136 -0.00085 -0.00038 -0.00123 2.01283 A172 2.07545 0.00002 -0.00040 0.00055 0.00015 2.07559 A173 2.07756 -0.00013 0.00026 -0.00037 -0.00011 2.07745 A174 2.17109 0.00087 0.00023 0.00063 0.00086 2.17195 A175 2.03454 -0.00074 -0.00050 -0.00025 -0.00075 2.03378 A176 2.07156 -0.00011 -0.00022 0.00001 -0.00021 2.07135 A177 2.12318 0.00010 0.00007 -0.00002 0.00004 2.12322 A178 2.08841 0.00001 0.00016 0.00001 0.00017 2.08858 A179 2.10077 0.00000 0.00000 -0.00002 -0.00002 2.10075 A180 2.08474 -0.00005 -0.00008 0.00000 -0.00008 2.08465 A181 2.09762 0.00005 0.00008 0.00003 0.00010 2.09772 A182 2.08126 0.00000 -0.00049 0.00065 0.00016 2.08142 A183 2.11944 -0.00004 0.00032 -0.00040 -0.00008 2.11936 A184 2.08247 0.00003 0.00017 -0.00026 -0.00008 2.08239 A185 2.08430 0.00009 -0.00010 0.00019 0.00009 2.08439 A186 2.13349 -0.00045 -0.00093 0.00056 -0.00037 2.13312 A187 2.06340 0.00034 0.00101 -0.00084 0.00017 2.06357 A188 1.89262 0.00009 0.00040 0.00030 0.00070 1.89332 A189 1.93973 -0.00007 -0.00148 0.00131 -0.00017 1.93956 A190 1.96323 -0.00002 0.00050 -0.00078 -0.00028 1.96295 A191 1.87543 0.00001 0.00034 -0.00029 0.00005 1.87547 A192 1.87758 0.00004 -0.00011 0.00033 0.00022 1.87780 A193 1.91200 -0.00005 0.00040 -0.00086 -0.00046 1.91153 A194 1.93854 0.00009 0.00020 0.00013 0.00033 1.93887 A195 1.92057 0.00002 0.00025 -0.00011 0.00014 1.92071 A196 1.92412 0.00006 0.00028 -0.00018 0.00010 1.92422 A197 1.88778 -0.00005 -0.00018 0.00002 -0.00016 1.88762 A198 1.89771 -0.00008 -0.00059 0.00039 -0.00020 1.89751 A199 1.89411 -0.00005 0.00002 -0.00025 -0.00023 1.89389 A200 1.94327 -0.00005 0.00101 -0.00110 -0.00009 1.94318 A201 1.91178 -0.00006 -0.00028 0.00018 -0.00010 1.91168 A202 1.94277 0.00021 0.00006 0.00053 0.00059 1.94336 A203 1.88221 0.00002 -0.00034 0.00015 -0.00019 1.88202 A204 1.88837 -0.00006 -0.00024 0.00018 -0.00005 1.88832 A205 1.89373 -0.00007 -0.00025 0.00007 -0.00018 1.89355 A206 1.88883 -0.00002 0.00012 -0.00017 -0.00005 1.88878 A207 1.99372 0.00036 0.00159 -0.00121 0.00038 1.99410 A208 1.90993 -0.00026 -0.00096 0.00094 -0.00002 1.90991 A209 1.85285 -0.00006 -0.00075 0.00065 -0.00010 1.85275 A210 1.87538 -0.00003 -0.00022 -0.00056 -0.00078 1.87461 A211 1.93810 0.00000 0.00014 0.00033 0.00047 1.93856 A212 1.94212 0.00013 0.00018 0.00001 0.00019 1.94231 A213 1.90483 0.00003 0.00002 0.00009 0.00011 1.90494 A214 1.95510 0.00013 0.00074 -0.00040 0.00035 1.95545 A215 1.88865 -0.00009 -0.00027 0.00005 -0.00022 1.88843 A216 1.89168 -0.00010 -0.00001 -0.00009 -0.00010 1.89158 A217 1.87929 -0.00011 -0.00073 0.00037 -0.00036 1.87893 A218 1.92309 0.00017 0.00023 0.00019 0.00042 1.92352 A219 1.92600 -0.00003 0.00045 -0.00044 0.00001 1.92601 A220 1.93244 -0.00012 -0.00010 -0.00019 -0.00029 1.93215 A221 1.89356 -0.00005 -0.00023 0.00014 -0.00009 1.89348 A222 1.89559 -0.00005 -0.00014 -0.00004 -0.00018 1.89541 A223 1.89225 0.00008 -0.00024 0.00036 0.00012 1.89237 D1 -2.75870 0.00006 -0.00028 0.00413 0.00385 -2.75485 D2 1.79106 -0.00044 -0.00162 0.00499 0.00336 1.79442 D3 -2.75221 -0.00019 0.00126 -0.00174 -0.00048 -2.75269 D4 1.79684 -0.00056 0.00026 -0.00129 -0.00103 1.79582 D5 0.84979 -0.00074 -0.00185 -0.00076 -0.00261 0.84718 D6 -2.43201 -0.00044 0.00055 0.00093 0.00149 -2.43052 D7 2.17425 -0.00014 -0.00036 -0.00275 -0.00311 2.17114 D8 -1.10754 0.00016 0.00205 -0.00106 0.00099 -1.10655 D9 1.31176 -0.00030 -0.00350 0.00303 -0.00047 1.31129 D10 -1.78992 -0.00025 -0.00171 0.00260 0.00088 -1.78904 D11 -0.56780 0.00054 -0.00236 0.00327 0.00091 -0.56689 D12 2.61370 0.00059 -0.00058 0.00284 0.00226 2.61596 D13 0.84545 -0.00043 -0.00118 -0.00140 -0.00259 0.84287 D14 -2.43674 -0.00031 0.00171 -0.00256 -0.00085 -2.43760 D15 2.16473 0.00035 -0.00281 0.00189 -0.00092 2.16380 D16 -1.11747 0.00047 0.00008 0.00073 0.00081 -1.11666 D17 1.31929 -0.00030 -0.00617 0.00528 -0.00089 1.31840 D18 -1.78394 -0.00048 -0.00106 -0.00223 -0.00330 -1.78724 D19 -0.55620 -0.00015 -0.00475 0.00357 -0.00118 -0.55737 D20 2.62375 -0.00034 0.00036 -0.00394 -0.00359 2.62017 D21 3.07881 0.00030 0.00250 0.00031 0.00281 3.08162 D22 -0.08740 0.00017 0.00329 -0.00076 0.00253 -0.08487 D23 0.07954 -0.00011 -0.00004 -0.00138 -0.00142 0.07812 D24 -3.08667 -0.00024 0.00075 -0.00245 -0.00169 -3.08837 D25 -3.07153 -0.00022 -0.00281 -0.00081 -0.00362 -3.07516 D26 -0.00380 -0.00011 -0.00189 0.00105 -0.00084 -0.00464 D27 -0.06733 0.00003 -0.00052 0.00093 0.00042 -0.06691 D28 3.00040 0.00013 0.00041 0.00279 0.00320 3.00360 D29 3.10931 0.00000 0.00059 0.00014 0.00073 3.11004 D30 -0.03570 0.00009 0.00045 0.00081 0.00126 -0.03444 D31 -0.00932 0.00013 -0.00013 0.00110 0.00097 -0.00835 D32 3.12886 0.00022 -0.00027 0.00177 0.00150 3.13036 D33 0.24736 0.00006 -0.00146 0.00555 0.00409 0.25145 D34 2.29219 0.00014 -0.00127 0.00560 0.00433 2.29653 D35 -1.82367 0.00022 -0.00132 0.00537 0.00405 -1.81962 D36 -2.91843 -0.00006 -0.00070 0.00452 0.00383 -2.91460 D37 -0.87360 0.00001 -0.00050 0.00457 0.00407 -0.86953 D38 1.29372 0.00009 -0.00055 0.00435 0.00379 1.29751 D39 3.13894 -0.00006 -0.00044 0.00003 -0.00041 3.13853 D40 -0.02085 0.00000 -0.00031 0.00022 -0.00009 -0.02094 D41 -0.00608 0.00003 -0.00058 0.00070 0.00012 -0.00596 D42 3.11731 0.00009 -0.00045 0.00088 0.00044 3.11775 D43 -3.11074 -0.00005 -0.00026 -0.00030 -0.00056 -3.11130 D44 0.03364 -0.00010 -0.00027 -0.00069 -0.00095 0.03268 D45 0.01266 0.00001 -0.00012 -0.00011 -0.00024 0.01243 D46 -3.12614 -0.00004 -0.00013 -0.00050 -0.00063 -3.12678 D47 0.01055 0.00009 0.00067 0.00011 0.00079 0.01134 D48 -3.05965 -0.00007 -0.00022 -0.00173 -0.00195 -3.06160 D49 -3.12824 0.00004 0.00067 -0.00028 0.00039 -3.12785 D50 0.08474 -0.00012 -0.00023 -0.00212 -0.00235 0.08239 D51 0.61091 -0.00013 -0.00683 -0.00439 -0.01122 0.59968 D52 2.69163 -0.00037 -0.00708 -0.00510 -0.01218 2.67945 D53 -1.43620 -0.00040 -0.00760 -0.00504 -0.01264 -1.44883 D54 -2.60440 0.00000 -0.00591 -0.00250 -0.00841 -2.61281 D55 -0.52368 -0.00024 -0.00615 -0.00321 -0.00936 -0.53304 D56 1.63168 -0.00027 -0.00667 -0.00315 -0.00982 1.62186 D57 -0.95348 0.00002 0.00017 -0.00022 -0.00005 -0.95354 D58 -3.04175 0.00001 -0.00045 0.00053 0.00009 -3.04166 D59 1.15590 -0.00001 0.00003 -0.00024 -0.00021 1.15569 D60 1.12185 0.00006 0.00020 0.00010 0.00029 1.12214 D61 -0.96641 0.00005 -0.00042 0.00085 0.00043 -0.96598 D62 -3.05195 0.00004 0.00006 0.00008 0.00014 -3.05182 D63 -3.12827 0.00001 -0.00007 0.00038 0.00032 -3.12796 D64 1.06665 0.00000 -0.00068 0.00114 0.00046 1.06710 D65 -1.01889 -0.00002 -0.00020 0.00036 0.00016 -1.01873 D66 -1.12950 0.00004 0.00035 0.00035 0.00069 -1.12880 D67 3.06263 0.00002 0.00045 0.00018 0.00062 3.06326 D68 0.95974 0.00004 0.00022 0.00044 0.00066 0.96041 D69 3.07467 0.00006 0.00052 -0.00024 0.00028 3.07495 D70 0.98361 0.00004 0.00062 -0.00041 0.00021 0.98383 D71 -1.11928 0.00007 0.00040 -0.00015 0.00025 -1.11902 D72 1.06610 -0.00005 0.00066 -0.00070 -0.00005 1.06605 D73 -1.02495 -0.00007 0.00075 -0.00087 -0.00012 -1.02507 D74 -3.12784 -0.00005 0.00053 -0.00061 -0.00008 -3.12792 D75 -0.91803 0.00004 -0.00120 0.00039 -0.00081 -0.91885 D76 -3.01041 0.00008 -0.00130 0.00072 -0.00058 -3.01099 D77 1.20383 0.00004 -0.00129 0.00063 -0.00066 1.20317 D78 1.18210 -0.00013 -0.00146 -0.00008 -0.00154 1.18056 D79 -0.91028 -0.00009 -0.00156 0.00025 -0.00131 -0.91158 D80 -2.97922 -0.00014 -0.00155 0.00016 -0.00139 -2.98061 D81 -3.06926 0.00003 -0.00059 0.00007 -0.00052 -3.06978 D82 1.12156 0.00007 -0.00069 0.00040 -0.00029 1.12127 D83 -0.94739 0.00003 -0.00068 0.00031 -0.00037 -0.94776 D84 -1.10766 0.00014 0.00137 -0.00071 0.00066 -1.10700 D85 3.08827 0.00020 0.00161 -0.00066 0.00095 3.08922 D86 0.98515 0.00015 0.00131 -0.00065 0.00066 0.98581 D87 3.12235 -0.00007 0.00109 -0.00130 -0.00021 3.12215 D88 1.03510 -0.00001 0.00133 -0.00124 0.00008 1.03518 D89 -1.06802 -0.00006 0.00103 -0.00124 -0.00021 -1.06823 D90 1.10686 -0.00013 0.00068 -0.00114 -0.00047 1.10639 D91 -0.98040 -0.00007 0.00091 -0.00109 -0.00018 -0.98058 D92 -3.08352 -0.00012 0.00061 -0.00108 -0.00047 -3.08398 D93 3.11373 0.00025 0.00494 -0.00090 0.00404 3.11777 D94 -0.02190 0.00031 0.00545 -0.00204 0.00340 -0.01850 D95 -0.06908 0.00021 0.00311 -0.00045 0.00266 -0.06642 D96 3.07846 0.00027 0.00361 -0.00158 0.00203 3.08049 D97 -3.12106 -0.00023 -0.00410 0.00000 -0.00410 -3.12516 D98 -0.04922 -0.00025 -0.00472 0.00065 -0.00408 -0.05329 D99 0.05758 -0.00020 -0.00246 -0.00040 -0.00286 0.05473 D100 3.12943 -0.00023 -0.00308 0.00024 -0.00283 3.12659 D101 -3.11489 -0.00003 -0.00099 0.00007 -0.00092 -3.11581 D102 0.03510 -0.00008 -0.00176 0.00078 -0.00098 0.03412 D103 0.02121 -0.00008 -0.00145 0.00112 -0.00033 0.02088 D104 -3.11198 -0.00013 -0.00222 0.00183 -0.00039 -3.11238 D105 -0.13386 0.00013 0.00208 0.00557 0.00765 -0.12621 D106 1.92419 0.00025 0.00229 0.00612 0.00841 1.93261 D107 -2.20914 0.00011 0.00164 0.00592 0.00756 -2.20158 D108 3.01356 0.00018 0.00257 0.00445 0.00703 3.02058 D109 -1.21158 0.00030 0.00278 0.00501 0.00779 -1.20379 D110 0.93827 0.00016 0.00213 0.00480 0.00694 0.94521 D111 3.14039 0.00001 0.00022 -0.00041 -0.00019 3.14020 D112 0.01177 -0.00003 -0.00029 -0.00023 -0.00053 0.01124 D113 0.00727 -0.00004 -0.00056 0.00030 -0.00025 0.00702 D114 -3.12135 -0.00008 -0.00107 0.00048 -0.00059 -3.12193 D115 3.12334 0.00006 0.00065 0.00039 0.00105 3.12439 D116 -0.02407 0.00004 0.00099 -0.00066 0.00033 -0.02374 D117 -0.00530 0.00002 0.00014 0.00057 0.00071 -0.00459 D118 3.13048 -0.00001 0.00048 -0.00048 0.00000 3.13048 D119 -0.01112 0.00007 0.00041 0.00096 0.00137 -0.00976 D120 -3.08576 0.00004 0.00098 0.00028 0.00125 -3.08451 D121 3.12465 0.00005 0.00074 -0.00008 0.00066 3.12531 D122 0.05002 0.00001 0.00131 -0.00077 0.00054 0.05056 D123 0.45031 -0.00007 -0.00117 -0.00098 -0.00215 0.44815 D124 2.50933 -0.00003 -0.00091 -0.00086 -0.00177 2.50756 D125 -1.58652 -0.00010 -0.00164 -0.00082 -0.00245 -1.58897 D126 -2.76027 -0.00005 -0.00176 -0.00031 -0.00207 -2.76233 D127 -0.70125 -0.00002 -0.00150 -0.00018 -0.00168 -0.70293 D128 1.48610 -0.00008 -0.00223 -0.00014 -0.00237 1.48373 D129 -1.00161 0.00002 0.00029 0.00226 0.00256 -0.99905 D130 -3.09183 -0.00007 0.00008 0.00216 0.00223 -3.08959 D131 1.10259 0.00001 0.00017 0.00246 0.00263 1.10521 D132 1.06752 0.00008 0.00076 0.00231 0.00307 1.07059 D133 -1.02269 -0.00001 0.00054 0.00220 0.00274 -1.01995 D134 -3.11147 0.00007 0.00063 0.00250 0.00314 -3.10833 D135 3.10169 0.00011 0.00097 0.00247 0.00344 3.10513 D136 1.01147 0.00002 0.00075 0.00237 0.00312 1.01459 D137 -1.07731 0.00010 0.00085 0.00267 0.00351 -1.07379 D138 -1.15405 0.00003 -0.00088 0.00072 -0.00016 -1.15421 D139 3.04961 0.00004 -0.00062 0.00058 -0.00004 3.04957 D140 0.95525 0.00005 -0.00060 0.00057 -0.00003 0.95521 D141 3.04432 0.00000 -0.00152 0.00124 -0.00028 3.04405 D142 0.96480 0.00002 -0.00125 0.00109 -0.00016 0.96464 D143 -1.12956 0.00003 -0.00123 0.00108 -0.00015 -1.12971 D144 1.01143 -0.00010 -0.00168 0.00074 -0.00094 1.01049 D145 -1.06809 -0.00008 -0.00141 0.00059 -0.00082 -1.06891 D146 3.12074 -0.00008 -0.00139 0.00058 -0.00081 3.11992 D147 -0.91848 -0.00004 -0.00064 -0.00055 -0.00119 -0.91967 D148 -3.00168 -0.00004 -0.00077 -0.00035 -0.00112 -3.00279 D149 1.20218 -0.00004 -0.00041 -0.00079 -0.00120 1.20098 D150 1.16011 0.00002 -0.00006 -0.00049 -0.00054 1.15956 D151 -0.92308 0.00002 -0.00019 -0.00028 -0.00047 -0.92356 D152 -3.00242 0.00002 0.00017 -0.00072 -0.00055 -3.00297 D153 -3.09066 0.00000 -0.00015 -0.00027 -0.00042 -3.09108 D154 1.10933 0.00000 -0.00029 -0.00006 -0.00035 1.10899 D155 -0.97000 0.00000 0.00008 -0.00050 -0.00043 -0.97043 D156 -1.08336 0.00007 0.00066 -0.00197 -0.00131 -1.08467 D157 3.10853 0.00006 0.00081 -0.00220 -0.00139 3.10714 D158 1.01305 0.00007 0.00086 -0.00221 -0.00135 1.01170 D159 -3.12848 -0.00004 -0.00005 -0.00206 -0.00211 -3.13059 D160 1.06341 -0.00005 0.00011 -0.00229 -0.00219 1.06122 D161 -1.03208 -0.00004 0.00015 -0.00230 -0.00215 -1.03423 D162 1.13541 -0.00009 0.00018 -0.00263 -0.00245 1.13296 D163 -0.95589 -0.00010 0.00033 -0.00286 -0.00253 -0.95842 D164 -3.05137 -0.00008 0.00038 -0.00287 -0.00249 -3.05386 D165 3.07694 0.00010 0.00379 -0.00310 0.00069 3.07763 D166 -0.08709 0.00002 0.00268 -0.00274 -0.00006 -0.08716 D167 0.07813 -0.00004 0.00080 -0.00188 -0.00108 0.07705 D168 -3.08590 -0.00012 -0.00032 -0.00152 -0.00184 -3.08773 D169 -3.07044 -0.00009 -0.00393 0.00332 -0.00061 -3.07106 D170 -0.00028 -0.00003 -0.00407 0.00420 0.00013 -0.00015 D171 -0.06654 0.00002 -0.00110 0.00213 0.00104 -0.06550 D172 3.00362 0.00008 -0.00124 0.00302 0.00178 3.00540 D173 3.11062 -0.00002 -0.00014 0.00006 -0.00008 3.11054 D174 -0.03486 0.00003 -0.00008 0.00044 0.00036 -0.03450 D175 -0.01007 0.00006 0.00090 -0.00027 0.00063 -0.00944 D176 3.12764 0.00011 0.00097 0.00010 0.00107 3.12870 D177 0.24701 0.00001 -0.00349 0.00459 0.00109 0.24810 D178 2.29270 0.00000 -0.00368 0.00435 0.00067 2.29337 D179 -1.82421 0.00008 -0.00314 0.00450 0.00136 -1.82285 D180 -2.91663 -0.00007 -0.00459 0.00494 0.00035 -2.91628 D181 -0.87094 -0.00008 -0.00477 0.00471 -0.00007 -0.87101 D182 1.29533 0.00000 -0.00423 0.00485 0.00062 1.29595 D183 3.13831 -0.00001 -0.00037 0.00074 0.00037 3.13868 D184 -0.02052 0.00001 -0.00035 0.00077 0.00043 -0.02009 D185 -0.00718 0.00004 -0.00031 0.00111 0.00081 -0.00637 D186 3.11717 0.00006 -0.00028 0.00115 0.00087 3.11804 D187 -3.11034 -0.00003 -0.00010 -0.00052 -0.00062 -3.11096 D188 0.03267 -0.00003 0.00003 -0.00051 -0.00048 0.03219 D189 0.01403 -0.00001 -0.00007 -0.00049 -0.00056 0.01346 D190 -3.12615 -0.00001 0.00006 -0.00048 -0.00042 -3.12657 D191 0.01095 0.00002 0.00069 -0.00094 -0.00026 0.01070 D192 -3.06169 -0.00003 0.00085 -0.00178 -0.00094 -3.06263 D193 -3.12922 0.00001 0.00082 -0.00093 -0.00011 -3.12933 D194 0.08132 -0.00003 0.00098 -0.00177 -0.00079 0.08053 D195 0.60493 -0.00006 0.00034 -0.00138 -0.00104 0.60388 D196 2.68404 -0.00007 0.00075 -0.00218 -0.00143 2.68261 D197 -1.44398 -0.00012 0.00014 -0.00112 -0.00098 -1.44496 D198 -2.60788 -0.00002 0.00019 -0.00051 -0.00033 -2.60821 D199 -0.52877 -0.00002 0.00060 -0.00131 -0.00071 -0.52948 D200 1.62640 -0.00008 -0.00001 -0.00025 -0.00026 1.62613 D201 -0.94923 0.00002 -0.00123 0.00237 0.00113 -0.94810 D202 -3.03732 0.00001 -0.00140 0.00261 0.00121 -3.03612 D203 1.15964 0.00002 -0.00132 0.00254 0.00122 1.16086 D204 1.12696 0.00002 -0.00103 0.00187 0.00084 1.12780 D205 -0.96113 0.00001 -0.00120 0.00211 0.00092 -0.96021 D206 -3.04735 0.00002 -0.00112 0.00204 0.00092 -3.04642 D207 -3.12277 -0.00001 -0.00161 0.00206 0.00045 -3.12232 D208 1.07233 -0.00002 -0.00178 0.00230 0.00052 1.07285 D209 -1.01389 -0.00001 -0.00170 0.00223 0.00053 -1.01336 D210 -1.12351 -0.00002 -0.00228 0.00163 -0.00065 -1.12416 D211 3.06871 -0.00003 -0.00236 0.00168 -0.00068 3.06803 D212 0.96676 -0.00006 -0.00237 0.00149 -0.00088 0.96588 D213 3.07995 0.00001 -0.00245 0.00199 -0.00046 3.07949 D214 0.98898 0.00001 -0.00253 0.00204 -0.00049 0.98849 D215 -1.11297 -0.00002 -0.00254 0.00185 -0.00069 -1.11366 D216 1.07042 0.00003 -0.00200 0.00200 0.00000 1.07041 D217 -1.02055 0.00002 -0.00208 0.00205 -0.00004 -1.02058 D218 -3.12250 0.00000 -0.00209 0.00186 -0.00023 -3.12273 D219 -0.91833 0.00002 0.00099 -0.00033 0.00066 -0.91766 D220 -3.01013 0.00002 0.00061 0.00011 0.00072 -3.00941 D221 1.20382 0.00004 0.00120 -0.00030 0.00089 1.20472 D222 1.17988 0.00001 0.00110 -0.00065 0.00045 1.18033 D223 -0.91192 0.00001 0.00072 -0.00021 0.00051 -0.91142 D224 -2.98116 0.00002 0.00130 -0.00062 0.00068 -2.98048 D225 -3.06942 -0.00003 0.00148 -0.00139 0.00009 -3.06932 D226 1.12197 -0.00002 0.00110 -0.00095 0.00015 1.12212 D227 -0.94727 -0.00001 0.00169 -0.00137 0.00032 -0.94695 D228 -1.10559 -0.00004 -0.00215 0.00218 0.00002 -1.10557 D229 3.09054 -0.00001 -0.00195 0.00217 0.00022 3.09076 D230 0.98717 -0.00002 -0.00209 0.00214 0.00005 0.98722 D231 3.12415 -0.00005 -0.00189 0.00189 0.00000 3.12416 D232 1.03710 -0.00001 -0.00168 0.00189 0.00020 1.03730 D233 -1.06627 -0.00003 -0.00183 0.00186 0.00003 -1.06624 D234 1.10769 0.00004 -0.00214 0.00262 0.00048 1.10817 D235 -0.97937 0.00007 -0.00193 0.00261 0.00068 -0.97868 D236 -3.08273 0.00005 -0.00208 0.00258 0.00051 -3.08222 D237 3.11654 -0.00008 0.00640 -0.00873 -0.00234 3.11421 D238 -0.02277 -0.00006 0.00973 -0.01163 -0.00190 -0.02467 D239 -0.06464 0.00008 0.00112 -0.00099 0.00013 -0.06451 D240 3.07924 0.00010 0.00445 -0.00389 0.00056 3.07980 D241 -3.13041 0.00015 -0.00521 0.00840 0.00318 -3.12722 D242 -0.05776 -0.00005 -0.00543 0.00681 0.00137 -0.05639 D243 0.04679 -0.00006 -0.00051 0.00143 0.00092 0.04771 D244 3.11944 -0.00026 -0.00074 -0.00016 -0.00090 3.11855 D245 -3.11229 -0.00007 -0.00033 -0.00045 -0.00078 -3.11307 D246 0.03851 -0.00004 -0.00068 -0.00014 -0.00082 0.03769 D247 0.02720 -0.00009 -0.00340 0.00223 -0.00117 0.02602 D248 -3.10519 -0.00005 -0.00375 0.00254 -0.00122 -3.10640 D249 -0.12393 -0.00012 -0.01096 0.00415 -0.00681 -0.13074 D250 1.93377 -0.00009 -0.01117 0.00474 -0.00643 1.92735 D251 -2.19827 -0.00022 -0.01139 0.00402 -0.00737 -2.20564 D252 3.01989 -0.00010 -0.00771 0.00131 -0.00639 3.01350 D253 -1.20559 -0.00007 -0.00791 0.00190 -0.00601 -1.21159 D254 0.94555 -0.00020 -0.00813 0.00118 -0.00695 0.93860 D255 3.13688 0.00001 -0.00095 0.00144 0.00049 3.13737 D256 0.00697 -0.00004 -0.00039 0.00081 0.00043 0.00740 D257 0.00458 0.00004 -0.00130 0.00175 0.00045 0.00503 D258 -3.12533 0.00000 -0.00074 0.00112 0.00039 -3.12494 D259 3.12230 0.00017 -0.00042 0.00191 0.00149 3.12379 D260 -0.02590 0.00005 0.00103 -0.00036 0.00067 -0.02523 D261 -0.00763 0.00012 0.00014 0.00128 0.00142 -0.00621 D262 3.12735 0.00001 0.00159 -0.00099 0.00060 3.12795 D263 -0.00151 -0.00001 -0.00058 -0.00075 -0.00134 -0.00285 D264 -3.07693 0.00021 -0.00029 0.00072 0.00043 -3.07650 D265 3.13347 -0.00012 0.00086 -0.00302 -0.00216 3.13131 D266 0.05805 0.00010 0.00115 -0.00154 -0.00039 0.05766 D267 0.45876 -0.00001 0.01043 -0.01291 -0.00248 0.45628 D268 2.51829 0.00012 0.01054 -0.01295 -0.00240 2.51589 D269 -1.57985 0.00018 0.01115 -0.01267 -0.00151 -1.58136 D270 -2.75099 -0.00022 0.01017 -0.01445 -0.00428 -2.75527 D271 -0.69146 -0.00009 0.01028 -0.01449 -0.00420 -0.69566 D272 1.49359 -0.00002 0.01089 -0.01421 -0.00331 1.49028 D273 -0.99777 -0.00006 0.00104 -0.00226 -0.00122 -0.99899 D274 -3.08767 -0.00007 0.00098 -0.00230 -0.00132 -3.08899 D275 1.10690 -0.00007 0.00061 -0.00180 -0.00119 1.10571 D276 1.07032 0.00002 0.00089 -0.00133 -0.00044 1.06988 D277 -1.01958 0.00000 0.00083 -0.00137 -0.00054 -1.02012 D278 -3.10819 0.00001 0.00046 -0.00087 -0.00041 -3.10860 D279 3.10518 0.00005 0.00116 -0.00156 -0.00040 3.10478 D280 1.01528 0.00003 0.00109 -0.00160 -0.00050 1.01478 D281 -1.07333 0.00004 0.00073 -0.00110 -0.00037 -1.07371 D282 -1.15475 0.00007 0.00282 -0.00281 0.00002 -1.15474 D283 3.04818 0.00011 0.00280 -0.00242 0.00038 3.04855 D284 0.95390 0.00010 0.00325 -0.00296 0.00029 0.95419 D285 3.04531 -0.00006 0.00210 -0.00292 -0.00082 3.04448 D286 0.96505 -0.00002 0.00208 -0.00254 -0.00046 0.96459 D287 -1.12923 -0.00003 0.00254 -0.00308 -0.00055 -1.12977 D288 1.01181 -0.00007 0.00155 -0.00230 -0.00075 1.01106 D289 -1.06844 -0.00003 0.00153 -0.00192 -0.00039 -1.06883 D290 3.12046 -0.00004 0.00198 -0.00246 -0.00048 3.11999 D291 -0.91810 -0.00010 0.00206 -0.00225 -0.00020 -0.91829 D292 -3.00114 -0.00009 0.00227 -0.00237 -0.00010 -3.00125 D293 1.20257 -0.00005 0.00270 -0.00265 0.00005 1.20263 D294 1.16187 0.00004 0.00262 -0.00272 -0.00010 1.16176 D295 -0.92118 0.00005 0.00283 -0.00284 -0.00001 -0.92119 D296 -3.00065 0.00009 0.00326 -0.00312 0.00015 -3.00050 D297 -3.08818 -0.00003 0.00200 -0.00284 -0.00084 -3.08902 D298 1.11196 -0.00002 0.00221 -0.00296 -0.00075 1.11121 D299 -0.96751 0.00002 0.00264 -0.00323 -0.00059 -0.96810 D300 -1.09289 -0.00012 -0.00136 0.00185 0.00049 -1.09240 D301 3.09957 -0.00015 -0.00151 0.00184 0.00033 3.09989 D302 1.00447 -0.00015 -0.00144 0.00180 0.00036 1.00483 D303 -3.13998 0.00006 -0.00086 0.00186 0.00100 -3.13898 D304 1.05248 0.00003 -0.00102 0.00185 0.00083 1.05331 D305 -1.04261 0.00003 -0.00095 0.00181 0.00086 -1.04175 D306 1.12397 0.00015 0.00009 0.00122 0.00131 1.12528 D307 -0.96676 0.00012 -0.00006 0.00121 0.00115 -0.96561 D308 -3.06185 0.00012 0.00001 0.00118 0.00118 -3.06067 Item Value Threshold Converged? Maximum Force 0.001692 0.000450 NO RMS Force 0.000196 0.000300 YES Maximum Displacement 0.046213 0.001800 NO RMS Displacement 0.009690 0.001200 NO Predicted change in Energy=-3.975892D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 23:29:13 2017, MaxMem= 2147483648 cpu: 117.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.75D-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 0.000476 -0.002654 -1.090781 2 33 0 -1.869697 -0.127142 0.876700 3 33 0 1.870939 0.125849 0.876438 4 6 0 -3.570780 -0.951761 0.199575 5 6 0 -3.568557 -2.163505 -0.538472 6 6 0 -4.795510 -2.728684 -0.922274 7 1 0 -4.795899 -3.642207 -1.513877 8 6 0 -6.005704 -2.147677 -0.559478 9 1 0 -6.947220 -2.599319 -0.869115 10 6 0 -6.004497 -0.993647 0.222369 11 1 0 -6.953741 -0.559567 0.527024 12 6 0 -4.807335 -0.383544 0.618939 13 6 0 -2.299048 -2.891986 -0.978295 14 1 0 -1.447949 -2.483142 -0.424851 15 6 0 -2.327169 -4.398283 -0.652680 16 1 0 -2.527284 -4.565781 0.412861 17 1 0 -1.353139 -4.839181 -0.898622 18 1 0 -3.096354 -4.923719 -1.233834 19 6 0 -2.035927 -2.679144 -2.483554 20 1 0 -2.839855 -3.139165 -3.075213 21 1 0 -1.080730 -3.138959 -2.773121 22 1 0 -1.997671 -1.612662 -2.737583 23 6 0 -4.871801 0.818985 1.564124 24 1 0 -4.019184 1.473556 1.352247 25 6 0 -6.134291 1.690505 1.430882 26 1 0 -6.307869 2.007423 0.395035 27 1 0 -6.017185 2.588661 2.050931 28 1 0 -7.030068 1.161630 1.783673 29 6 0 -4.741176 0.321656 3.021714 30 1 0 -5.594890 -0.323445 3.271720 31 1 0 -4.730808 1.171158 3.719163 32 1 0 -3.818421 -0.254180 3.159497 33 6 0 -1.869595 1.771287 0.115422 34 6 0 -2.427999 2.166243 -1.141309 35 6 0 -2.375541 3.520324 -1.515601 36 1 0 -2.823585 3.818559 -2.461620 37 6 0 -1.761130 4.474076 -0.715440 38 1 0 -1.731558 5.517398 -1.026604 39 6 0 -1.167655 4.082444 0.485032 40 1 0 -0.673184 4.828577 1.101850 41 6 0 -1.201742 2.752628 0.915713 42 6 0 -3.097412 1.211531 -2.127261 43 1 0 -2.957220 0.189361 -1.769722 44 6 0 -4.614477 1.470382 -2.206793 45 1 0 -5.081438 1.378697 -1.223720 46 1 0 -5.086043 0.741354 -2.879003 47 1 0 -4.807974 2.479882 -2.595835 48 6 0 -2.485590 1.298680 -3.541820 49 1 0 -2.679827 2.276665 -4.001555 50 1 0 -2.935825 0.529908 -4.184275 51 1 0 -1.399750 1.140493 -3.518539 52 6 0 -0.595036 2.420151 2.277182 53 1 0 -0.350560 1.353572 2.290849 54 6 0 0.716208 3.164563 2.582396 55 1 0 1.445911 3.033059 1.775034 56 1 0 1.151369 2.763067 3.506508 57 1 0 0.554544 4.240883 2.730569 58 6 0 -1.643536 2.666746 3.380969 59 1 0 -1.932505 3.727027 3.401374 60 1 0 -1.233476 2.398422 4.364707 61 1 0 -2.541370 2.063703 3.202768 62 6 0 3.569170 0.952964 0.195948 63 6 0 3.563694 2.161004 -0.547724 64 6 0 4.789500 2.730369 -0.929284 65 1 0 4.787833 3.641336 -1.524814 66 6 0 6.001098 2.157145 -0.558882 67 1 0 6.941489 2.612232 -0.866917 68 6 0 6.002577 1.006252 0.227653 69 1 0 6.952646 0.578281 0.538623 70 6 0 4.806736 0.392052 0.621841 71 6 0 2.292028 2.882376 -0.994281 72 1 0 1.440503 2.470403 -0.443572 73 6 0 2.311656 4.389429 -0.671605 74 1 0 2.512222 4.559805 0.393371 75 1 0 1.334729 4.824295 -0.916897 76 1 0 3.077053 4.918329 -1.254536 77 6 0 2.036216 2.665083 -2.500057 78 1 0 2.842425 3.123613 -3.089595 79 1 0 1.082345 3.123637 -2.795485 80 1 0 1.998829 1.597878 -2.751321 81 6 0 4.873277 -0.807124 1.571025 82 1 0 4.026732 -1.467984 1.354290 83 6 0 6.142412 -1.670276 1.448264 84 1 0 6.324920 -1.987795 0.414185 85 1 0 6.026809 -2.568243 2.069037 86 1 0 7.032343 -1.135318 1.806371 87 6 0 4.729042 -0.307006 3.026464 88 1 0 5.575679 0.345967 3.279829 89 1 0 4.721550 -1.154528 3.726365 90 1 0 3.800520 0.261430 3.157208 91 6 0 1.868327 -1.772664 0.113072 92 6 0 2.432057 -2.169664 -1.140612 93 6 0 2.380179 -3.524224 -1.513600 94 1 0 2.834561 -3.824282 -2.456018 95 6 0 1.757772 -4.475743 -0.717213 96 1 0 1.726499 -5.518997 -1.028462 97 6 0 1.159279 -4.082522 0.480474 98 1 0 0.658267 -4.827241 1.093553 99 6 0 1.197824 -2.753672 0.912780 100 6 0 3.103873 -1.216138 -2.126162 101 1 0 2.956515 -0.193507 -1.773383 102 6 0 4.622379 -1.467191 -2.194410 103 1 0 5.081707 -1.368612 -1.208420 104 1 0 5.094635 -0.738210 -2.866255 105 1 0 4.824088 -2.477097 -2.578104 106 6 0 2.500963 -1.311947 -3.543896 107 1 0 2.702484 -2.290790 -3.998342 108 1 0 2.950887 -0.543510 -4.186978 109 1 0 1.414170 -1.159161 -3.527052 110 6 0 0.595051 -2.419533 2.275489 111 1 0 0.347200 -1.353743 2.287929 112 6 0 -0.712358 -3.166576 2.588300 113 1 0 -1.445183 -3.040628 1.782784 114 1 0 -1.145635 -2.762458 3.512146 115 1 0 -0.546460 -4.241666 2.740629 116 6 0 1.648806 -2.661157 3.375888 117 1 0 1.934078 -3.722323 3.401993 118 1 0 1.244397 -2.384679 4.359715 119 1 0 2.547570 -2.062035 3.189989 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0763197 0.0448449 0.0389678 Leave Link 202 at Wed Mar 8 23:29:13 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9622.0373016223 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= -0.3539139494 Hartrees. Nuclear repulsion after empirical dispersion term = 9621.6833876729 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 23:29:14 2017, MaxMem= 2147483648 cpu: 1.0 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135821 LenP2D= 282328. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.94D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.06D-06 EigRej= 9.74D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.6825041571 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= 1429 1442 1455 1461 1473 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Wed Mar 8 23:39:15 2017, MaxMem= 2147483648 cpu: 3312.0 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Wed Mar 8 23:39:16 2017, MaxMem= 2147483648 cpu: 2.5 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000418 0.000047 -0.000847 Ang= 0.11 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.78896169368 Leave Link 401 at Wed Mar 8 23:40:00 2017, MaxMem= 2147483648 cpu: 246.7 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.66027376716 DIIS: error= 2.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66027376716 IErMin= 1 ErrMin= 2.10D-04 ErrMax= 2.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.36D-04 BMatP= 2.36D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.446 Goal= None Shift= 0.000 RMSDP=2.89D-05 MaxDP=6.79D-03 OVMax= 2.53D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.89D-05 CP: 1.00D+00 E= -6346.66064812366 Delta-E= -0.000374356499 Rises=F Damp=F DIIS: error= 2.82D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66064812366 IErMin= 2 ErrMin= 2.82D-05 ErrMax= 2.82D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.37D-06 BMatP= 2.36D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.143D-01 0.986D+00 Coeff: 0.143D-01 0.986D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=8.14D-06 MaxDP=1.47D-03 DE=-3.74D-04 OVMax= 1.64D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 7.93D-06 CP: 1.00D+00 9.39D-01 E= -6346.66062933903 Delta-E= 0.000018784636 Rises=F Damp=F DIIS: error= 8.50D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66064812366 IErMin= 2 ErrMin= 2.82D-05 ErrMax= 8.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.86D-05 BMatP= 3.37D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-02 0.711D+00 0.290D+00 Coeff: -0.158D-02 0.711D+00 0.290D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.93D-06 MaxDP=6.16D-04 DE= 1.88D-05 OVMax= 1.09D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -6346.66163459571 Delta-E= -0.001005256685 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66163459571 IErMin= 1 ErrMin= 3.73D-05 ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.23D-06 BMatP= 9.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.93D-06 MaxDP=6.16D-04 DE=-1.01D-03 OVMax= 1.36D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.28D-05 CP: 1.00D+00 E= -6346.66163628988 Delta-E= -0.000001694174 Rises=F Damp=F DIIS: error= 4.79D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66163628988 IErMin= 1 ErrMin= 3.73D-05 ErrMax= 4.79D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.60D-06 BMatP= 9.23D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.462D+00 0.538D+00 Coeff: 0.462D+00 0.538D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.21D-06 MaxDP=6.31D-04 DE=-1.69D-06 OVMax= 1.30D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.18D-06 CP: 1.00D+00 9.80D-01 E= -6346.66163157920 Delta-E= 0.000004710686 Rises=F Damp=F DIIS: error= 6.14D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66163628988 IErMin= 1 ErrMin= 3.73D-05 ErrMax= 6.14D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.16D-05 BMatP= 7.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.111D-01 0.549D+00 0.440D+00 Coeff: 0.111D-01 0.549D+00 0.440D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.67D-06 MaxDP=3.39D-04 DE= 4.71D-06 OVMax= 7.91D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.53D-06 CP: 1.00D+00 9.91D-01 4.80D-01 E= -6346.66164474447 Delta-E= -0.000013165267 Rises=F Damp=F DIIS: error= 4.41D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66164474447 IErMin= 4 ErrMin= 4.41D-06 ErrMax= 4.41D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.63D-07 BMatP= 7.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.555D-02 0.306D+00 0.260D+00 0.439D+00 Coeff: -0.555D-02 0.306D+00 0.260D+00 0.439D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.86D-07 MaxDP=8.28D-05 DE=-1.32D-05 OVMax= 1.53D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.70D-07 CP: 1.00D+00 9.94D-01 5.18D-01 7.25D-01 E= -6346.66164491593 Delta-E= -0.000000171467 Rises=F Damp=F DIIS: error= 3.05D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66164491593 IErMin= 5 ErrMin= 3.05D-06 ErrMax= 3.05D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.08D-08 BMatP= 1.63D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-02 0.167D+00 0.143D+00 0.292D+00 0.402D+00 Coeff: -0.439D-02 0.167D+00 0.143D+00 0.292D+00 0.402D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.93D-07 MaxDP=3.78D-05 DE=-1.71D-07 OVMax= 7.14D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.35D-07 CP: 1.00D+00 9.95D-01 5.08D-01 7.03D-01 6.67D-01 E= -6346.66164493716 Delta-E= -0.000000021231 Rises=F Damp=F DIIS: error= 1.37D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.66164493716 IErMin= 6 ErrMin= 1.37D-06 ErrMax= 1.37D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.23D-09 BMatP= 2.08D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.206D-02 0.576D-01 0.501D-01 0.124D+00 0.303D+00 0.467D+00 Coeff: -0.206D-02 0.576D-01 0.501D-01 0.124D+00 0.303D+00 0.467D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=6.78D-08 MaxDP=1.17D-05 DE=-2.12D-08 OVMax= 2.65D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.35D-08 CP: 1.00D+00 9.96D-01 5.05D-01 6.90D-01 6.73D-01 CP: 6.91D-01 E= -6346.66164494004 Delta-E= -0.000000002878 Rises=F Damp=F DIIS: error= 3.51D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66164494004 IErMin= 7 ErrMin= 3.51D-07 ErrMax= 3.51D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.02D-10 BMatP= 4.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.913D-03 0.216D-01 0.189D-01 0.534D-01 0.163D+00 0.326D+00 Coeff-Com: 0.418D+00 Coeff: -0.913D-03 0.216D-01 0.189D-01 0.534D-01 0.163D+00 0.326D+00 Coeff: 0.418D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=2.41D-06 DE=-2.88D-09 OVMax= 6.71D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.50D-08 CP: 1.00D+00 9.96D-01 5.06D-01 6.88D-01 6.74D-01 CP: 7.27D-01 7.75D-01 E= -6346.66164494123 Delta-E= -0.000000001188 Rises=F Damp=F DIIS: error= 1.66D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.66164494123 IErMin= 8 ErrMin= 1.66D-07 ErrMax= 1.66D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.55D-11 BMatP= 6.02D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.326D-03 0.634D-02 0.563D-02 0.177D-01 0.652D-01 0.152D+00 Coeff-Com: 0.288D+00 0.465D+00 Coeff: -0.326D-03 0.634D-02 0.563D-02 0.177D-01 0.652D-01 0.152D+00 Coeff: 0.288D+00 0.465D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=9.30D-09 MaxDP=2.28D-06 DE=-1.19D-09 OVMax= 2.91D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.12D-09 CP: 1.00D+00 9.96D-01 5.06D-01 6.91D-01 6.74D-01 CP: 7.03D-01 7.71D-01 7.39D-01 E= -6346.66164494185 Delta-E= -0.000000000618 Rises=F Damp=F DIIS: error= 6.55D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -6346.66164494185 IErMin= 9 ErrMin= 6.55D-08 ErrMax= 6.55D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.67D-11 BMatP= 7.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.122D-03 0.185D-02 0.168D-02 0.621D-02 0.277D-01 0.708D-01 Coeff-Com: 0.158D+00 0.346D+00 0.388D+00 Coeff: -0.122D-03 0.185D-02 0.168D-02 0.621D-02 0.277D-01 0.708D-01 Coeff: 0.158D+00 0.346D+00 0.388D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.40D-09 MaxDP=5.44D-07 DE=-6.18D-10 OVMax= 1.05D-06 SCF Done: E(RB97D) = -6346.66164494 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0026 KE= 6.329895475783D+03 PE=-3.428589580678D+04 EE= 1.198765529839D+04 Leave Link 502 at Wed Mar 8 23:50:26 2017, MaxMem= 2147483648 cpu: 3456.8 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135821 LenP2D= 282328. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Wed Mar 8 23:50:36 2017, MaxMem= 2147483648 cpu: 56.5 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Wed Mar 8 23:50:36 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Mar 8 23:52:18 2017, MaxMem= 2147483648 cpu: 567.4 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 6.34178509D-03 4.83321402D-04-5.11221143D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000257647 -0.000099608 0.000089803 2 33 0.000165933 -0.000051061 0.000152234 3 33 -0.000217100 -0.000213390 -0.000048607 4 6 -0.000048424 -0.000056707 -0.000007883 5 6 -0.000118929 0.000060598 0.000039153 6 6 -0.000145534 0.000009830 0.000054869 7 1 -0.000082647 0.000038277 -0.000006468 8 6 -0.000012636 0.000006128 0.000018931 9 1 0.000013922 0.000047704 -0.000005332 10 6 0.000024564 -0.000083771 -0.000072466 11 1 0.000041912 -0.000020605 0.000009811 12 6 0.000024019 0.000002213 -0.000069791 13 6 0.000051071 0.000024323 -0.000202950 14 1 0.000007702 0.000121319 -0.000128344 15 6 -0.000011545 -0.000025134 0.000087232 16 1 0.000001679 -0.000044451 -0.000030447 17 1 0.000081216 -0.000007829 0.000039002 18 1 0.000067764 0.000052921 0.000010231 19 6 0.000010262 -0.000038273 0.000158111 20 1 0.000023196 0.000047150 -0.000021147 21 1 -0.000068813 -0.000011640 -0.000023177 22 1 -0.000020235 -0.000027347 -0.000052658 23 6 -0.000020493 0.000057276 0.000082079 24 1 -0.000053884 -0.000048057 0.000008349 25 6 0.000001836 -0.000082780 -0.000024542 26 1 -0.000028938 0.000031724 0.000074411 27 1 -0.000043823 0.000040833 0.000006243 28 1 -0.000045749 0.000053008 -0.000018329 29 6 0.000014304 0.000025250 -0.000089882 30 1 0.000015780 0.000008311 0.000023533 31 1 0.000005730 -0.000017704 0.000006474 32 1 0.000006097 0.000008503 0.000040016 33 6 0.000147826 0.000137984 -0.000124090 34 6 -0.000090377 0.000069040 -0.000037395 35 6 0.000022580 -0.000050462 0.000029919 36 1 0.000017718 0.000006528 0.000030724 37 6 -0.000012783 0.000041814 0.000049338 38 1 0.000045038 -0.000032562 0.000011572 39 6 -0.000039277 0.000030147 -0.000141654 40 1 -0.000024392 -0.000024327 -0.000007674 41 6 -0.000032063 -0.000192457 -0.000047353 42 6 -0.000016183 -0.000070356 -0.000049832 43 1 -0.000063372 0.000036073 -0.000071526 44 6 0.000029428 -0.000007800 0.000029418 45 1 0.000031503 -0.000025157 -0.000023895 46 1 -0.000019974 0.000018817 0.000003350 47 1 0.000002870 -0.000016799 0.000007660 48 6 -0.000077054 0.000091218 -0.000028486 49 1 0.000009581 0.000010665 0.000011394 50 1 0.000010721 0.000002003 0.000007040 51 1 -0.000049524 -0.000032924 -0.000086654 52 6 0.000064930 0.000054704 0.000075274 53 1 0.000008276 0.000018043 0.000058394 54 6 -0.000003631 -0.000044262 -0.000101789 55 1 -0.000039484 0.000039182 0.000076664 56 1 0.000019012 0.000032268 0.000009569 57 1 0.000063183 -0.000002864 0.000022634 58 6 0.000013115 0.000011966 -0.000031289 59 1 -0.000001398 -0.000000805 0.000041106 60 1 -0.000017431 -0.000033776 -0.000016387 61 1 -0.000029933 -0.000013406 0.000004681 62 6 0.000006702 -0.000007853 0.000094202 63 6 -0.000061808 0.000044600 0.000064548 64 6 0.000082692 0.000010258 0.000016963 65 1 0.000032439 -0.000035198 0.000022832 66 6 0.000022680 -0.000034035 0.000002300 67 1 -0.000015488 -0.000028862 0.000047633 68 6 -0.000041107 0.000074493 -0.000097448 69 1 -0.000088027 0.000000558 -0.000086176 70 6 0.000035942 0.000160979 -0.000008409 71 6 0.000107045 -0.000074507 -0.000180498 72 1 0.000012070 0.000020178 -0.000068375 73 6 -0.000014757 0.000105825 0.000100844 74 1 -0.000024883 0.000018872 -0.000051637 75 1 -0.000042212 0.000010775 0.000006013 76 1 0.000014791 -0.000015381 0.000000216 77 6 -0.000043069 0.000034264 0.000079242 78 1 0.000007161 -0.000010874 0.000004337 79 1 0.000017394 0.000010302 -0.000019787 80 1 0.000039202 0.000029690 -0.000049276 81 6 -0.000093600 -0.000006660 0.000103012 82 1 -0.000021249 -0.000086964 0.000018904 83 6 0.000044905 -0.000065580 0.000034835 84 1 0.000018827 0.000000571 -0.000003903 85 1 0.000015947 0.000001692 -0.000001869 86 1 0.000038456 0.000002330 0.000007171 87 6 -0.000009076 -0.000041569 -0.000040968 88 1 0.000004497 0.000041863 0.000022765 89 1 0.000005452 0.000007038 -0.000028501 90 1 0.000077878 0.000042321 0.000037229 91 6 0.000268618 -0.000090242 0.000326573 92 6 -0.000038217 -0.000150978 -0.000086320 93 6 -0.000007903 0.000139948 -0.000021961 94 1 -0.000081864 -0.000030746 0.000034388 95 6 -0.000020304 -0.000029257 0.000195763 96 1 -0.000046018 0.000031448 -0.000030218 97 6 0.000156861 -0.000231039 -0.000179562 98 1 0.000076631 0.000053698 0.000060636 99 6 -0.000145428 0.000502110 -0.000403391 100 6 -0.000078060 0.000002008 0.000079478 101 1 -0.000020929 0.000007765 -0.000006999 102 6 0.000089053 0.000044835 0.000018986 103 1 0.000079150 -0.000077565 -0.000084220 104 1 0.000022605 -0.000027682 0.000032605 105 1 0.000009221 -0.000030328 -0.000004318 106 6 -0.000091538 -0.000047501 0.000057932 107 1 0.000016320 -0.000002296 -0.000032835 108 1 0.000000293 0.000006071 0.000019203 109 1 -0.000008813 -0.000006957 -0.000016041 110 6 -0.000034102 0.000028347 0.000142913 111 1 0.000063117 0.000065100 0.000036379 112 6 -0.000102882 -0.000125991 -0.000070262 113 1 0.000049822 0.000032479 0.000170483 114 1 -0.000021582 -0.000039252 0.000034430 115 1 -0.000076187 -0.000017347 0.000009381 116 6 -0.000114351 -0.000103653 -0.000029743 117 1 0.000034420 0.000075258 0.000016649 118 1 0.000010059 -0.000048025 -0.000015663 119 1 0.000018414 0.000001165 -0.000079639 ------------------------------------------------------------------- Cartesian Forces: Max 0.000502110 RMS 0.000075904 Leave Link 716 at Wed Mar 8 23:52:18 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/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 0.000607647 RMS 0.000099030 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 = .99030D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 20 22 23 24 25 26 27 28 29 30 31 32 33 DE= -2.20D-05 DEPred=-3.98D-05 R= 5.54D-01 TightC=F SS= 1.41D+00 RLast= 4.47D-02 DXNew= 1.0000D-01 1.3415D-01 Trust test= 5.54D-01 RLast= 4.47D-02 DXMaxT set to 1.00D-01 ITU= 1 -1 1 -1 1 0 1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 -1 ITU= 0 -1 1 0 -1 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00125 0.00268 0.00280 0.00284 0.00295 Eigenvalues --- 0.00313 0.00320 0.00322 0.00355 0.00389 Eigenvalues --- 0.00395 0.00403 0.00405 0.00408 0.00452 Eigenvalues --- 0.00460 0.00480 0.00498 0.00530 0.00606 Eigenvalues --- 0.00690 0.00810 0.00910 0.01088 0.01171 Eigenvalues --- 0.01234 0.01265 0.01339 0.01354 0.01382 Eigenvalues --- 0.01407 0.01449 0.01605 0.01728 0.01850 Eigenvalues --- 0.01930 0.02075 0.02137 0.02190 0.02272 Eigenvalues --- 0.02285 0.02297 0.02313 0.02320 0.02336 Eigenvalues --- 0.02347 0.02353 0.02379 0.02389 0.02396 Eigenvalues --- 0.02407 0.02430 0.02436 0.02453 0.02477 Eigenvalues --- 0.02494 0.02747 0.02997 0.03255 0.03343 Eigenvalues --- 0.03644 0.03729 0.03825 0.03866 0.03910 Eigenvalues --- 0.03956 0.03981 0.04116 0.04218 0.04849 Eigenvalues --- 0.04908 0.04961 0.04992 0.04997 0.05027 Eigenvalues --- 0.05037 0.05110 0.05176 0.05307 0.05317 Eigenvalues --- 0.05371 0.05410 0.05420 0.05422 0.05434 Eigenvalues --- 0.05462 0.05486 0.05492 0.05507 0.05509 Eigenvalues --- 0.05526 0.05534 0.05561 0.05604 0.05620 Eigenvalues --- 0.05634 0.05637 0.05638 0.05645 0.05649 Eigenvalues --- 0.05651 0.05656 0.05667 0.05674 0.05677 Eigenvalues --- 0.05690 0.05697 0.05703 0.05720 0.05725 Eigenvalues --- 0.05748 0.05766 0.05774 0.05785 0.05825 Eigenvalues --- 0.05888 0.05967 0.06174 0.07190 0.07427 Eigenvalues --- 0.08333 0.10455 0.12013 0.12914 0.13536 Eigenvalues --- 0.13628 0.13849 0.14285 0.14462 0.14683 Eigenvalues --- 0.15030 0.15452 0.15691 0.15753 0.15861 Eigenvalues --- 0.15953 0.15995 0.15997 0.15998 0.15998 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 0.16002 0.16004 Eigenvalues --- 0.16006 0.16007 0.16016 0.16019 0.16039 Eigenvalues --- 0.16042 0.16057 0.16074 0.16095 0.16100 Eigenvalues --- 0.16141 0.16187 0.16230 0.16305 0.16455 Eigenvalues --- 0.16591 0.16739 0.17105 0.17169 0.17661 Eigenvalues --- 0.17813 0.17931 0.18270 0.18354 0.18494 Eigenvalues --- 0.18676 0.18775 0.19122 0.19384 0.19790 Eigenvalues --- 0.21006 0.21627 0.22101 0.22109 0.22153 Eigenvalues --- 0.22237 0.23447 0.23479 0.23579 0.23598 Eigenvalues --- 0.24157 0.24705 0.24817 0.24862 0.24900 Eigenvalues --- 0.24988 0.25444 0.26112 0.26680 0.26823 Eigenvalues --- 0.27697 0.28462 0.28775 0.28811 0.28973 Eigenvalues --- 0.29000 0.29036 0.29193 0.29392 0.29536 Eigenvalues --- 0.29628 0.29648 0.29656 0.29671 0.29762 Eigenvalues --- 0.29864 0.30007 0.30200 0.30332 0.30541 Eigenvalues --- 0.30705 0.30746 0.30891 0.31724 0.32526 Eigenvalues --- 0.34681 0.36167 0.38677 0.39004 0.39610 Eigenvalues --- 0.39973 0.40834 0.41060 0.41949 0.42148 Eigenvalues --- 0.43765 0.44051 0.44327 0.44824 0.45291 Eigenvalues --- 0.46232 0.46731 0.47089 0.47328 0.47536 Eigenvalues --- 0.47608 0.47643 0.47718 0.47759 0.47829 Eigenvalues --- 0.47868 0.48012 0.48131 0.48348 0.48611 Eigenvalues --- 0.48716 0.49302 0.49995 0.50233 0.50424 Eigenvalues --- 0.50466 0.50718 0.50914 0.51110 0.51131 Eigenvalues --- 0.51164 0.51197 0.51222 0.51240 0.51270 Eigenvalues --- 0.51278 0.51284 0.51289 0.51291 0.51294 Eigenvalues --- 0.51309 0.51319 0.51320 0.51327 0.51330 Eigenvalues --- 0.51338 0.51342 0.51357 0.51365 0.51377 Eigenvalues --- 0.51388 0.51395 0.51408 0.51416 0.51420 Eigenvalues --- 0.51427 0.51429 0.51433 0.51444 0.51465 Eigenvalues --- 0.51468 0.51488 0.51495 0.51501 0.51513 Eigenvalues --- 0.51519 0.51530 0.51550 0.51589 0.51603 Eigenvalues --- 0.51624 0.52229 0.52761 0.53272 0.57481 Eigenvalues --- 0.57532 0.57584 0.57612 0.57626 0.57655 Eigenvalues --- 0.57709 0.57779 0.57802 0.57830 0.57890 Eigenvalues --- 0.60017 0.68204 0.71729 0.82823 0.91555 Eigenvalues --- 1.34377 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 31 30 29 RFO step: Lambda=-1.05586552D-05. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -3.43D-05 SmlDif= 1.00D-05 RMS Error= 0.2176122134D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.56662 0.19849 0.45051 -0.08228 -0.13334 Iteration 1 RMS(Cart)= 0.00829735 RMS(Int)= 0.00001477 Iteration 2 RMS(Cart)= 0.00003020 RMS(Int)= 0.00000052 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000052 ITry= 1 IFail=0 DXMaxC= 3.64D-02 DCOld= 1.00D+10 DXMaxT= 1.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.13506 -0.00008 0.00021 -0.00016 0.00005 5.13511 R2 5.13543 0.00003 0.00021 -0.00019 0.00002 5.13546 R3 3.79462 0.00002 -0.00009 -0.00005 -0.00014 3.79449 R4 3.86521 0.00019 -0.00023 0.00097 0.00075 3.86595 R5 3.79415 0.00020 0.00046 -0.00055 -0.00009 3.79406 R6 3.86683 0.00000 0.00046 -0.00057 -0.00011 3.86672 R7 2.68118 -0.00015 -0.00012 0.00006 -0.00005 2.68112 R8 2.69099 0.00011 0.00002 0.00005 0.00008 2.69107 R9 2.65380 0.00006 -0.00003 0.00006 0.00003 2.65383 R10 2.88812 0.00021 0.00013 0.00012 0.00025 2.88837 R11 2.05670 -0.00007 -0.00011 -0.00004 -0.00015 2.05655 R12 2.62785 -0.00008 -0.00008 0.00005 -0.00004 2.62781 R13 2.05825 -0.00005 -0.00006 -0.00012 -0.00018 2.05807 R14 2.63417 -0.00011 -0.00010 0.00011 0.00002 2.63419 R15 2.05477 -0.00004 -0.00012 -0.00002 -0.00014 2.05464 R16 2.64743 0.00003 -0.00002 0.00001 -0.00001 2.64742 R17 2.89295 0.00013 0.00020 -0.00021 -0.00002 2.89293 R18 2.06821 0.00008 0.00007 0.00001 0.00008 2.06829 R19 2.91272 0.00015 0.00008 -0.00018 -0.00010 2.91262 R20 2.91553 -0.00006 0.00015 -0.00044 -0.00029 2.91524 R21 2.07309 -0.00004 0.00000 0.00000 0.00000 2.07309 R22 2.07320 0.00008 -0.00004 0.00018 0.00014 2.07334 R23 2.07480 -0.00007 -0.00003 0.00004 0.00001 2.07481 R24 2.07696 -0.00005 0.00002 -0.00005 -0.00003 2.07694 R25 2.07671 -0.00006 0.00000 0.00000 0.00000 2.07671 R26 2.07300 0.00002 -0.00008 0.00022 0.00014 2.07314 R27 2.07036 -0.00007 0.00002 -0.00001 0.00001 2.07037 R28 2.90992 0.00010 0.00015 -0.00039 -0.00023 2.90969 R29 2.92082 0.00000 0.00002 -0.00007 -0.00005 2.92076 R30 2.07315 -0.00007 -0.00001 0.00001 0.00000 2.07315 R31 2.07428 0.00005 -0.00004 0.00013 0.00009 2.07437 R32 2.07576 -0.00002 -0.00002 0.00005 0.00003 2.07579 R33 2.07654 0.00000 -0.00002 0.00007 0.00005 2.07659 R34 2.07715 -0.00002 0.00000 0.00004 0.00004 2.07719 R35 2.07186 0.00002 -0.00002 0.00006 0.00004 2.07190 R36 2.70381 0.00029 -0.00002 0.00015 0.00014 2.70395 R37 2.70536 -0.00009 -0.00011 0.00026 0.00015 2.70551 R38 2.65665 -0.00008 -0.00005 -0.00004 -0.00009 2.65656 R39 2.88559 0.00009 0.00000 0.00009 0.00010 2.88568 R40 2.05680 -0.00004 -0.00007 -0.00009 -0.00016 2.05663 R41 2.62352 -0.00006 -0.00009 0.00010 0.00000 2.62353 R42 2.05817 -0.00005 -0.00007 -0.00010 -0.00016 2.05801 R43 2.63664 -0.00013 -0.00012 0.00012 0.00000 2.63664 R44 2.05423 -0.00003 -0.00013 0.00002 -0.00011 2.05412 R45 2.64228 0.00006 -0.00003 0.00005 0.00003 2.64231 R46 2.88592 0.00016 0.00012 -0.00001 0.00011 2.88603 R47 2.06346 -0.00010 -0.00003 0.00005 0.00002 2.06348 R48 2.91215 -0.00002 0.00005 -0.00028 -0.00023 2.91192 R49 2.91710 0.00005 0.00005 -0.00012 -0.00007 2.91703 R50 2.06395 -0.00003 -0.00002 0.00004 0.00002 2.06397 R51 2.07502 -0.00002 -0.00001 0.00004 0.00003 2.07505 R52 2.07688 -0.00002 -0.00001 0.00006 0.00005 2.07693 R53 2.07486 -0.00001 0.00001 -0.00002 -0.00001 2.07486 R54 2.07566 0.00000 -0.00002 0.00008 0.00006 2.07572 R55 2.07407 -0.00005 -0.00001 0.00004 0.00003 2.07410 R56 2.06797 0.00001 0.00002 0.00005 0.00007 2.06804 R57 2.90715 0.00003 0.00010 -0.00030 -0.00020 2.90694 R58 2.91441 0.00003 0.00008 -0.00023 -0.00015 2.91426 R59 2.07147 -0.00009 -0.00001 -0.00005 -0.00006 2.07140 R60 2.07401 0.00002 -0.00003 0.00009 0.00006 2.07407 R61 2.07574 -0.00005 -0.00002 0.00002 0.00001 2.07574 R62 2.07708 -0.00001 0.00000 0.00002 0.00002 2.07710 R63 2.07688 -0.00003 0.00000 0.00003 0.00003 2.07691 R64 2.07140 0.00003 -0.00005 0.00015 0.00011 2.07151 R65 2.68077 0.00025 -0.00002 0.00017 0.00015 2.68092 R66 2.69084 0.00015 0.00019 -0.00024 -0.00005 2.69079 R67 2.65395 0.00000 -0.00001 -0.00009 -0.00010 2.65385 R68 2.88882 0.00001 0.00007 0.00007 0.00014 2.88896 R69 2.05670 -0.00004 -0.00009 -0.00007 -0.00016 2.05654 R70 2.62784 -0.00017 -0.00017 0.00018 0.00001 2.62786 R71 2.05826 -0.00005 -0.00006 -0.00012 -0.00018 2.05808 R72 2.63425 -0.00020 -0.00012 0.00006 -0.00006 2.63419 R73 2.05493 -0.00011 -0.00009 -0.00010 -0.00018 2.05475 R74 2.64741 0.00004 -0.00014 0.00030 0.00016 2.64757 R75 2.89282 0.00016 -0.00001 0.00021 0.00020 2.89302 R76 2.06845 -0.00006 0.00004 0.00005 0.00009 2.06854 R77 2.91270 0.00014 -0.00004 0.00004 0.00000 2.91271 R78 2.91534 -0.00005 0.00007 -0.00031 -0.00024 2.91510 R79 2.07305 -0.00003 -0.00001 0.00000 -0.00001 2.07304 R80 2.07325 0.00004 -0.00007 0.00023 0.00016 2.07341 R81 2.07472 -0.00001 -0.00004 0.00008 0.00005 2.07477 R82 2.07679 -0.00001 0.00000 0.00001 0.00002 2.07681 R83 2.07648 -0.00001 -0.00003 0.00010 0.00008 2.07656 R84 2.07307 -0.00001 -0.00002 0.00005 0.00003 2.07310 R85 2.07039 0.00009 0.00003 -0.00001 0.00002 2.07042 R86 2.90969 0.00011 -0.00005 -0.00005 -0.00009 2.90960 R87 2.92097 0.00000 0.00017 -0.00046 -0.00029 2.92069 R88 2.07306 0.00001 -0.00003 0.00007 0.00004 2.07311 R89 2.07446 0.00000 -0.00004 0.00013 0.00009 2.07454 R90 2.07560 0.00002 -0.00002 0.00008 0.00006 2.07566 R91 2.07643 0.00004 -0.00003 0.00012 0.00009 2.07652 R92 2.07716 -0.00003 -0.00001 0.00006 0.00005 2.07721 R93 2.07213 -0.00007 0.00000 0.00000 0.00000 2.07213 R94 2.70378 0.00005 0.00011 -0.00026 -0.00015 2.70363 R95 2.70666 -0.00025 0.00039 -0.00113 -0.00074 2.70592 R96 2.65683 -0.00010 -0.00005 -0.00007 -0.00012 2.65671 R97 2.88569 -0.00009 -0.00011 0.00016 0.00005 2.88574 R98 2.05681 -0.00006 -0.00010 -0.00002 -0.00012 2.05668 R99 2.62326 -0.00001 -0.00019 0.00037 0.00018 2.62344 R100 2.05818 -0.00005 -0.00007 -0.00010 -0.00017 2.05801 R101 2.63701 -0.00021 -0.00012 0.00005 -0.00007 2.63694 R102 2.05406 0.00001 -0.00013 0.00005 -0.00008 2.05398 R103 2.64171 0.00018 -0.00007 0.00023 0.00016 2.64187 R104 2.88575 0.00022 0.00011 -0.00003 0.00007 2.88582 R105 2.06313 0.00002 -0.00007 0.00025 0.00018 2.06331 R106 2.91137 0.00016 0.00003 -0.00020 -0.00017 2.91121 R107 2.91695 0.00002 -0.00013 0.00033 0.00021 2.91716 R108 2.06394 -0.00009 -0.00002 -0.00006 -0.00007 2.06387 R109 2.07510 -0.00004 -0.00002 0.00007 0.00005 2.07515 R110 2.07682 0.00002 -0.00002 0.00007 0.00006 2.07688 R111 2.07463 0.00001 -0.00002 0.00007 0.00005 2.07468 R112 2.07567 -0.00001 -0.00002 0.00007 0.00005 2.07572 R113 2.07418 0.00001 0.00001 0.00000 0.00001 2.07420 R114 2.06793 -0.00001 0.00006 -0.00005 0.00001 2.06794 R115 2.90628 0.00024 -0.00009 0.00031 0.00023 2.90651 R116 2.91512 -0.00013 0.00015 -0.00043 -0.00028 2.91484 R117 2.07160 -0.00016 0.00000 -0.00004 -0.00004 2.07156 R118 2.07400 0.00002 -0.00003 0.00011 0.00008 2.07407 R119 2.07573 -0.00003 0.00000 -0.00002 -0.00002 2.07571 R120 2.07709 -0.00002 0.00000 0.00002 0.00002 2.07711 R121 2.07690 -0.00003 0.00000 0.00003 0.00002 2.07692 R122 2.07120 0.00005 -0.00008 0.00022 0.00014 2.07133 A1 1.52252 -0.00017 -0.00013 -0.00024 -0.00037 1.52215 A2 1.93659 0.00015 -0.00026 -0.00003 -0.00029 1.93630 A3 1.25346 0.00050 0.00046 -0.00080 -0.00034 1.25312 A4 1.82936 -0.00012 0.00028 0.00001 0.00030 1.82966 A5 1.93511 0.00016 -0.00022 0.00071 0.00048 1.93559 A6 1.25054 -0.00015 -0.00117 0.00278 0.00161 1.25215 A7 1.83056 0.00056 0.00052 -0.00077 -0.00025 1.83031 A8 2.12329 -0.00027 -0.00059 0.00026 -0.00032 2.12297 A9 2.06287 0.00021 0.00035 -0.00023 0.00012 2.06299 A10 2.08902 0.00005 0.00020 -0.00011 0.00008 2.08911 A11 2.07660 -0.00003 -0.00009 0.00004 -0.00005 2.07655 A12 2.16287 -0.00027 -0.00067 0.00064 -0.00002 2.16285 A13 2.04345 0.00030 0.00075 -0.00070 0.00005 2.04351 A14 2.07908 0.00003 0.00017 -0.00023 -0.00006 2.07901 A15 2.11870 0.00003 -0.00004 0.00012 0.00008 2.11878 A16 2.08541 -0.00006 -0.00014 0.00012 -0.00002 2.08539 A17 2.10002 0.00000 -0.00001 0.00002 0.00000 2.10003 A18 2.08458 0.00000 0.00006 -0.00006 -0.00001 2.08458 A19 2.09844 0.00000 -0.00004 0.00005 0.00001 2.09844 A20 2.07934 -0.00004 -0.00018 0.00018 0.00000 2.07933 A21 2.11770 0.00003 0.00008 -0.00008 0.00000 2.11770 A22 2.08614 0.00001 0.00010 -0.00010 0.00000 2.08615 A23 2.07705 -0.00008 -0.00022 0.00021 -0.00001 2.07704 A24 2.13156 0.00012 -0.00019 0.00048 0.00030 2.13185 A25 2.07244 -0.00004 0.00037 -0.00063 -0.00026 2.07218 A26 1.89903 -0.00003 -0.00036 0.00049 0.00013 1.89916 A27 1.97128 0.00012 0.00066 -0.00054 0.00012 1.97140 A28 1.93551 -0.00007 0.00006 -0.00018 -0.00011 1.93539 A29 1.84671 -0.00002 -0.00024 -0.00026 -0.00050 1.84621 A30 1.88516 0.00001 -0.00006 -0.00012 -0.00019 1.88497 A31 1.92201 -0.00002 -0.00010 0.00062 0.00052 1.92253 A32 1.93663 0.00003 0.00026 -0.00050 -0.00024 1.93639 A33 1.90624 0.00005 -0.00005 0.00015 0.00010 1.90634 A34 1.94835 0.00003 0.00011 0.00044 0.00055 1.94890 A35 1.89477 -0.00004 0.00005 -0.00049 -0.00044 1.89433 A36 1.88942 -0.00003 -0.00011 0.00010 -0.00001 1.88941 A37 1.88705 -0.00004 -0.00028 0.00030 0.00002 1.88706 A38 1.92061 0.00003 -0.00013 0.00049 0.00036 1.92097 A39 1.92580 0.00004 0.00019 -0.00015 0.00004 1.92584 A40 1.94550 0.00006 0.00011 0.00003 0.00014 1.94564 A41 1.89526 -0.00004 -0.00007 -0.00010 -0.00017 1.89509 A42 1.88363 -0.00005 0.00000 -0.00027 -0.00027 1.88337 A43 1.89173 -0.00004 -0.00011 -0.00001 -0.00012 1.89160 A44 1.89351 -0.00001 -0.00007 0.00002 -0.00005 1.89346 A45 2.01051 0.00009 0.00046 -0.00056 -0.00009 2.01042 A46 1.90280 -0.00005 -0.00017 0.00058 0.00042 1.90321 A47 1.85789 -0.00002 -0.00003 -0.00049 -0.00052 1.85738 A48 1.88478 0.00001 -0.00021 0.00035 0.00014 1.88492 A49 1.91028 -0.00002 -0.00003 0.00013 0.00009 1.91037 A50 1.95510 0.00005 0.00026 -0.00025 0.00001 1.95512 A51 1.90367 0.00001 0.00002 -0.00007 -0.00005 1.90362 A52 1.94798 0.00007 -0.00004 0.00070 0.00066 1.94864 A53 1.89006 -0.00004 -0.00005 -0.00019 -0.00024 1.88982 A54 1.88947 -0.00005 -0.00015 0.00019 0.00003 1.88951 A55 1.87501 -0.00005 -0.00006 -0.00041 -0.00047 1.87454 A56 1.91537 0.00003 -0.00008 0.00032 0.00025 1.91561 A57 1.92890 0.00001 0.00014 -0.00012 0.00002 1.92891 A58 1.93760 0.00005 -0.00004 0.00038 0.00034 1.93794 A59 1.89302 -0.00002 0.00001 -0.00024 -0.00023 1.89279 A60 1.89331 -0.00004 0.00005 -0.00033 -0.00028 1.89302 A61 1.89466 -0.00003 -0.00007 -0.00004 -0.00011 1.89455 A62 2.19334 0.00051 0.00016 0.00020 0.00036 2.19369 A63 2.01329 -0.00043 -0.00027 0.00015 -0.00013 2.01316 A64 2.07585 -0.00007 0.00011 -0.00020 -0.00009 2.07576 A65 2.07735 -0.00007 -0.00009 0.00009 0.00000 2.07735 A66 2.17200 0.00043 -0.00002 0.00016 0.00014 2.17215 A67 2.03382 -0.00036 0.00011 -0.00025 -0.00014 2.03368 A68 2.07142 -0.00005 -0.00001 -0.00006 -0.00007 2.07135 A69 2.12323 0.00009 -0.00002 0.00014 0.00011 2.12334 A70 2.08851 -0.00004 0.00003 -0.00008 -0.00005 2.08846 A71 2.10069 -0.00001 -0.00001 0.00001 0.00000 2.10069 A72 2.08439 0.00000 0.00008 -0.00011 -0.00003 2.08436 A73 2.09803 0.00001 -0.00007 0.00011 0.00004 2.09808 A74 2.08178 -0.00002 -0.00017 0.00024 0.00007 2.08185 A75 2.11953 0.00000 -0.00001 -0.00001 -0.00002 2.11951 A76 2.08186 0.00001 0.00018 -0.00024 -0.00006 2.08180 A77 2.08417 0.00005 -0.00009 0.00018 0.00009 2.08426 A78 2.13466 -0.00010 -0.00056 0.00079 0.00022 2.13489 A79 2.06232 0.00004 0.00063 -0.00102 -0.00040 2.06192 A80 1.89397 0.00001 0.00005 -0.00003 0.00002 1.89399 A81 1.93892 0.00006 -0.00004 0.00012 0.00008 1.93900 A82 1.96344 -0.00003 0.00013 -0.00036 -0.00023 1.96321 A83 1.87604 -0.00005 -0.00026 0.00029 0.00003 1.87607 A84 1.87760 0.00008 -0.00006 0.00023 0.00016 1.87777 A85 1.91070 -0.00007 0.00016 -0.00021 -0.00005 1.91065 A86 1.93943 -0.00002 0.00001 0.00010 0.00012 1.93954 A87 1.92074 0.00002 0.00007 -0.00003 0.00004 1.92078 A88 1.92397 0.00002 0.00005 0.00019 0.00024 1.92421 A89 1.88775 -0.00001 -0.00011 -0.00002 -0.00013 1.88762 A90 1.89700 0.00001 -0.00008 0.00009 0.00001 1.89701 A91 1.89391 -0.00002 0.00005 -0.00034 -0.00029 1.89362 A92 1.94321 -0.00003 0.00011 0.00009 0.00019 1.94340 A93 1.91135 -0.00002 0.00006 -0.00007 -0.00001 1.91134 A94 1.94394 0.00013 0.00004 0.00027 0.00032 1.94425 A95 1.88178 0.00001 -0.00011 -0.00004 -0.00015 1.88164 A96 1.88838 -0.00005 -0.00005 -0.00016 -0.00021 1.88818 A97 1.89343 -0.00005 -0.00006 -0.00011 -0.00016 1.89326 A98 1.88817 0.00002 -0.00026 0.00039 0.00014 1.88831 A99 1.99341 0.00006 0.00055 -0.00039 0.00016 1.99356 A100 1.91044 -0.00008 0.00005 -0.00027 -0.00022 1.91022 A101 1.85326 -0.00003 -0.00025 0.00013 -0.00012 1.85314 A102 1.87421 -0.00002 0.00003 -0.00033 -0.00030 1.87392 A103 1.93918 0.00004 -0.00016 0.00047 0.00032 1.93949 A104 1.94251 0.00005 0.00013 0.00009 0.00022 1.94273 A105 1.90497 0.00002 -0.00001 -0.00005 -0.00006 1.90491 A106 1.95569 0.00004 0.00006 0.00054 0.00060 1.95629 A107 1.88844 -0.00004 -0.00003 -0.00030 -0.00032 1.88812 A108 1.89113 -0.00004 0.00001 -0.00025 -0.00024 1.89088 A109 1.87888 -0.00004 -0.00018 -0.00006 -0.00023 1.87864 A110 1.92438 0.00005 -0.00013 0.00055 0.00042 1.92480 A111 1.92615 0.00001 0.00007 0.00003 0.00010 1.92625 A112 1.93108 0.00001 0.00023 -0.00037 -0.00014 1.93095 A113 1.89335 -0.00002 -0.00004 -0.00012 -0.00016 1.89319 A114 1.89481 -0.00003 0.00000 -0.00024 -0.00024 1.89458 A115 1.89316 -0.00002 -0.00014 0.00014 0.00000 1.89315 A116 2.12377 0.00029 0.00002 -0.00043 -0.00042 2.12335 A117 2.06176 -0.00012 0.00014 0.00019 0.00034 2.06210 A118 2.08932 -0.00017 -0.00015 0.00016 0.00001 2.08933 A119 2.07635 -0.00001 -0.00001 0.00009 0.00008 2.07644 A120 2.16300 0.00035 -0.00010 0.00003 -0.00007 2.16293 A121 2.04362 -0.00034 0.00010 -0.00013 -0.00003 2.04358 A122 2.07906 -0.00005 0.00005 -0.00010 -0.00005 2.07901 A123 2.11881 0.00010 0.00008 -0.00009 -0.00001 2.11880 A124 2.08531 -0.00005 -0.00013 0.00020 0.00006 2.08537 A125 2.09982 0.00002 0.00003 -0.00003 0.00001 2.09983 A126 2.08466 -0.00001 -0.00005 0.00002 -0.00003 2.08463 A127 2.09858 -0.00001 0.00001 0.00001 0.00002 2.09860 A128 2.07969 -0.00011 -0.00007 -0.00010 -0.00016 2.07953 A129 2.11743 0.00008 0.00006 0.00006 0.00012 2.11755 A130 2.08606 0.00003 0.00000 0.00004 0.00005 2.08611 A131 2.07718 0.00001 0.00001 -0.00011 -0.00010 2.07708 A132 2.13154 0.00000 0.00024 -0.00011 0.00013 2.13167 A133 2.07236 -0.00001 -0.00026 0.00025 -0.00001 2.07235 A134 1.89924 0.00001 0.00013 -0.00031 -0.00018 1.89906 A135 1.97104 0.00000 0.00005 0.00040 0.00044 1.97148 A136 1.93541 -0.00001 -0.00012 0.00023 0.00011 1.93553 A137 1.84687 -0.00002 -0.00004 -0.00042 -0.00046 1.84641 A138 1.88500 0.00002 0.00001 0.00005 0.00006 1.88506 A139 1.92214 -0.00001 -0.00002 0.00001 -0.00001 1.92213 A140 1.93630 0.00008 0.00004 0.00022 0.00027 1.93657 A141 1.90648 0.00002 0.00000 0.00004 0.00005 1.90652 A142 1.94846 -0.00004 0.00008 0.00026 0.00035 1.94880 A143 1.89472 -0.00004 0.00001 -0.00030 -0.00029 1.89443 A144 1.88932 -0.00002 -0.00007 -0.00009 -0.00015 1.88917 A145 1.88717 0.00000 -0.00008 -0.00017 -0.00025 1.88692 A146 1.92109 -0.00002 0.00008 -0.00011 -0.00003 1.92106 A147 1.92579 0.00002 -0.00001 0.00029 0.00028 1.92607 A148 1.94575 0.00005 0.00005 0.00024 0.00030 1.94604 A149 1.89492 -0.00001 -0.00004 -0.00014 -0.00018 1.89474 A150 1.88391 -0.00004 -0.00001 -0.00030 -0.00031 1.88360 A151 1.89105 -0.00001 -0.00008 0.00000 -0.00008 1.89096 A152 1.89259 -0.00002 0.00000 0.00024 0.00025 1.89284 A153 2.01034 0.00004 0.00004 0.00007 0.00011 2.01046 A154 1.90321 0.00003 -0.00021 0.00045 0.00024 1.90345 A155 1.85768 -0.00001 0.00012 -0.00081 -0.00070 1.85698 A156 1.88529 0.00005 0.00029 -0.00035 -0.00005 1.88523 A157 1.91066 -0.00008 -0.00021 0.00033 0.00012 1.91078 A158 1.95469 0.00001 0.00032 -0.00043 -0.00011 1.95458 A159 1.90358 0.00001 -0.00011 0.00031 0.00020 1.90378 A160 1.94853 0.00003 -0.00009 0.00069 0.00060 1.94912 A161 1.89000 -0.00001 -0.00001 -0.00025 -0.00025 1.88974 A162 1.88968 -0.00003 -0.00013 0.00010 -0.00004 1.88964 A163 1.87482 -0.00003 0.00002 -0.00046 -0.00044 1.87438 A164 1.91505 0.00003 -0.00006 0.00024 0.00018 1.91522 A165 1.92914 -0.00004 0.00011 -0.00002 0.00009 1.92923 A166 1.93801 0.00009 0.00007 0.00023 0.00030 1.93831 A167 1.89297 -0.00001 -0.00002 -0.00025 -0.00027 1.89270 A168 1.89326 -0.00005 0.00000 -0.00026 -0.00026 1.89299 A169 1.89443 -0.00002 -0.00010 0.00005 -0.00005 1.89438 A170 2.19422 0.00043 -0.00007 0.00012 0.00005 2.19427 A171 2.01283 -0.00043 0.00022 -0.00045 -0.00024 2.01259 A172 2.07559 0.00000 -0.00018 0.00042 0.00024 2.07583 A173 2.07745 -0.00003 0.00009 -0.00031 -0.00023 2.07722 A174 2.17195 0.00015 -0.00017 0.00068 0.00050 2.17245 A175 2.03378 -0.00012 0.00008 -0.00036 -0.00028 2.03351 A176 2.07135 -0.00001 -0.00002 -0.00009 -0.00010 2.07125 A177 2.12322 0.00006 0.00004 0.00004 0.00008 2.12330 A178 2.08858 -0.00005 -0.00002 0.00004 0.00002 2.08860 A179 2.10075 0.00000 0.00002 -0.00001 0.00000 2.10076 A180 2.08465 -0.00004 0.00002 -0.00012 -0.00010 2.08455 A181 2.09772 0.00004 -0.00003 0.00012 0.00009 2.09781 A182 2.08142 0.00001 -0.00022 0.00048 0.00026 2.08168 A183 2.11936 0.00001 0.00010 -0.00023 -0.00013 2.11922 A184 2.08239 -0.00002 0.00012 -0.00026 -0.00014 2.08225 A185 2.08439 0.00000 -0.00004 0.00008 0.00004 2.08443 A186 2.13312 0.00013 -0.00023 0.00065 0.00041 2.13354 A187 2.06357 -0.00013 0.00030 -0.00080 -0.00051 2.06307 A188 1.89332 0.00000 -0.00018 0.00058 0.00039 1.89371 A189 1.93956 0.00000 -0.00027 0.00106 0.00079 1.94035 A190 1.96295 -0.00002 0.00022 -0.00096 -0.00075 1.96221 A191 1.87547 0.00008 0.00002 0.00010 0.00011 1.87558 A192 1.87780 -0.00003 -0.00011 0.00011 0.00001 1.87781 A193 1.91153 -0.00004 0.00032 -0.00085 -0.00053 1.91100 A194 1.93887 0.00014 -0.00007 0.00062 0.00055 1.93942 A195 1.92071 0.00002 0.00003 0.00012 0.00015 1.92086 A196 1.92422 -0.00005 0.00009 -0.00009 0.00000 1.92422 A197 1.88762 -0.00005 -0.00002 -0.00024 -0.00026 1.88736 A198 1.89751 -0.00005 -0.00010 0.00002 -0.00008 1.89743 A199 1.89389 -0.00001 0.00008 -0.00048 -0.00040 1.89349 A200 1.94318 0.00003 0.00034 -0.00056 -0.00022 1.94296 A201 1.91168 -0.00004 0.00001 0.00007 0.00008 1.91176 A202 1.94336 0.00003 -0.00021 0.00083 0.00062 1.94398 A203 1.88202 -0.00001 -0.00004 -0.00022 -0.00026 1.88176 A204 1.88832 -0.00001 -0.00009 0.00002 -0.00008 1.88824 A205 1.89355 0.00000 -0.00002 -0.00016 -0.00018 1.89338 A206 1.88878 0.00001 0.00003 -0.00010 -0.00007 1.88871 A207 1.99410 0.00012 0.00037 -0.00063 -0.00027 1.99383 A208 1.90991 -0.00013 -0.00023 0.00059 0.00035 1.91026 A209 1.85275 -0.00001 -0.00026 0.00052 0.00026 1.85301 A210 1.87461 -0.00003 0.00031 -0.00094 -0.00063 1.87398 A211 1.93856 0.00003 -0.00020 0.00050 0.00030 1.93886 A212 1.94231 0.00011 0.00001 0.00050 0.00051 1.94282 A213 1.90494 0.00003 -0.00007 0.00022 0.00015 1.90509 A214 1.95545 0.00006 0.00011 0.00018 0.00029 1.95574 A215 1.88843 -0.00007 0.00000 -0.00030 -0.00030 1.88812 A216 1.89158 -0.00008 0.00003 -0.00041 -0.00038 1.89120 A217 1.87893 -0.00006 -0.00009 -0.00023 -0.00032 1.87861 A218 1.92352 0.00013 -0.00013 0.00061 0.00048 1.92399 A219 1.92601 -0.00002 0.00016 -0.00018 -0.00002 1.92600 A220 1.93215 -0.00010 0.00015 -0.00030 -0.00015 1.93200 A221 1.89348 -0.00004 -0.00005 -0.00008 -0.00013 1.89335 A222 1.89541 -0.00003 0.00003 -0.00034 -0.00031 1.89510 A223 1.89237 0.00006 -0.00016 0.00028 0.00012 1.89249 D1 -2.75485 -0.00027 -0.00111 0.00091 -0.00020 -2.75505 D2 1.79442 -0.00026 -0.00165 0.00116 -0.00049 1.79393 D3 -2.75269 -0.00008 0.00078 -0.00139 -0.00062 -2.75331 D4 1.79582 -0.00060 0.00053 -0.00127 -0.00074 1.79507 D5 0.84718 -0.00050 0.00050 -0.00210 -0.00161 0.84557 D6 -2.43052 -0.00061 0.00023 -0.00284 -0.00261 -2.43313 D7 2.17114 0.00003 0.00105 -0.00298 -0.00193 2.16921 D8 -1.10655 -0.00007 0.00078 -0.00372 -0.00294 -1.10949 D9 1.31129 0.00026 -0.00127 0.00328 0.00200 1.31330 D10 -1.78904 0.00008 -0.00140 -0.00079 -0.00220 -1.79124 D11 -0.56689 -0.00002 -0.00100 0.00345 0.00245 -0.56444 D12 2.61596 -0.00020 -0.00114 -0.00062 -0.00175 2.61421 D13 0.84287 0.00001 0.00072 0.00192 0.00264 0.84551 D14 -2.43760 -0.00002 0.00083 0.00123 0.00207 -2.43553 D15 2.16380 0.00006 -0.00042 0.00481 0.00439 2.16819 D16 -1.11666 0.00003 -0.00030 0.00412 0.00382 -1.11284 D17 1.31840 -0.00033 -0.00139 0.00045 -0.00094 1.31746 D18 -1.78724 -0.00018 0.00031 -0.00273 -0.00242 -1.78966 D19 -0.55737 -0.00033 -0.00081 -0.00099 -0.00180 -0.55918 D20 2.62017 -0.00018 0.00089 -0.00417 -0.00328 2.61688 D21 3.08162 -0.00014 0.00012 -0.00257 -0.00245 3.07917 D22 -0.08487 -0.00019 -0.00023 -0.00343 -0.00366 -0.08854 D23 0.07812 -0.00004 0.00038 -0.00181 -0.00143 0.07669 D24 -3.08837 -0.00010 0.00003 -0.00267 -0.00264 -3.09101 D25 -3.07516 0.00015 0.00028 0.00176 0.00205 -3.07311 D26 -0.00464 0.00006 -0.00033 0.00286 0.00253 -0.00211 D27 -0.06691 0.00002 -0.00004 0.00107 0.00103 -0.06588 D28 3.00360 -0.00007 -0.00065 0.00217 0.00151 3.00511 D29 3.11004 -0.00002 -0.00030 0.00026 -0.00004 3.11000 D30 -0.03444 0.00004 -0.00041 0.00128 0.00087 -0.03357 D31 -0.00835 0.00005 0.00005 0.00104 0.00109 -0.00726 D32 3.13036 0.00010 -0.00006 0.00206 0.00200 3.13236 D33 0.25145 -0.00011 -0.00155 -0.00545 -0.00700 0.24445 D34 2.29653 -0.00007 -0.00169 -0.00577 -0.00746 2.28906 D35 -1.81962 -0.00006 -0.00129 -0.00549 -0.00678 -1.82640 D36 -2.91460 -0.00017 -0.00191 -0.00628 -0.00819 -2.92280 D37 -0.86953 -0.00013 -0.00205 -0.00661 -0.00866 -0.87819 D38 1.29751 -0.00012 -0.00164 -0.00633 -0.00797 1.28954 D39 3.13853 -0.00002 0.00002 -0.00011 -0.00009 3.13844 D40 -0.02094 0.00000 0.00011 0.00000 0.00011 -0.02084 D41 -0.00596 0.00004 -0.00009 0.00091 0.00083 -0.00513 D42 3.11775 0.00005 0.00000 0.00103 0.00103 3.11877 D43 -3.11130 0.00002 -0.00009 0.00008 -0.00001 -3.11131 D44 0.03268 -0.00002 0.00025 -0.00078 -0.00053 0.03215 D45 0.01243 0.00004 -0.00001 0.00019 0.00018 0.01261 D46 -3.12678 -0.00001 0.00033 -0.00066 -0.00033 -3.12711 D47 0.01134 0.00001 -0.00028 0.00023 -0.00005 0.01129 D48 -3.06160 0.00009 0.00033 -0.00087 -0.00054 -3.06214 D49 -3.12785 -0.00004 0.00006 -0.00062 -0.00056 -3.12842 D50 0.08239 0.00005 0.00067 -0.00173 -0.00105 0.08133 D51 0.59968 0.00008 0.00182 -0.00305 -0.00123 0.59845 D52 2.67945 0.00011 0.00204 -0.00403 -0.00199 2.67746 D53 -1.44883 0.00010 0.00220 -0.00380 -0.00161 -1.45044 D54 -2.61281 -0.00001 0.00118 -0.00193 -0.00074 -2.61355 D55 -0.53304 0.00001 0.00140 -0.00290 -0.00150 -0.53453 D56 1.62186 0.00001 0.00156 -0.00268 -0.00111 1.62075 D57 -0.95354 0.00001 0.00060 0.00141 0.00201 -0.95152 D58 -3.04166 0.00001 0.00040 0.00224 0.00264 -3.03902 D59 1.15569 0.00001 0.00071 0.00150 0.00221 1.15790 D60 1.12214 0.00003 0.00037 0.00155 0.00192 1.12406 D61 -0.96598 0.00003 0.00017 0.00237 0.00254 -0.96344 D62 -3.05182 0.00003 0.00048 0.00163 0.00211 -3.04970 D63 -3.12796 0.00002 0.00011 0.00157 0.00168 -3.12628 D64 1.06710 0.00003 -0.00008 0.00239 0.00231 1.06941 D65 -1.01873 0.00003 0.00022 0.00165 0.00188 -1.01685 D66 -1.12880 -0.00006 -0.00013 0.00025 0.00012 -1.12869 D67 3.06326 -0.00006 -0.00008 0.00016 0.00008 3.06333 D68 0.96041 -0.00007 -0.00014 0.00026 0.00011 0.96052 D69 3.07495 0.00001 0.00031 -0.00017 0.00014 3.07509 D70 0.98383 0.00002 0.00037 -0.00026 0.00010 0.98393 D71 -1.11902 0.00000 0.00030 -0.00016 0.00014 -1.11888 D72 1.06605 0.00003 0.00069 -0.00012 0.00057 1.06662 D73 -1.02507 0.00004 0.00074 -0.00021 0.00053 -1.02455 D74 -3.12792 0.00002 0.00068 -0.00011 0.00057 -3.12736 D75 -0.91885 -0.00003 0.00030 0.00003 0.00033 -0.91851 D76 -3.01099 -0.00001 0.00018 0.00048 0.00065 -3.01033 D77 1.20317 0.00000 0.00026 0.00060 0.00086 1.20403 D78 1.18056 0.00000 0.00048 -0.00064 -0.00016 1.18040 D79 -0.91158 0.00001 0.00036 -0.00020 0.00016 -0.91142 D80 -2.98061 0.00003 0.00044 -0.00007 0.00037 -2.98024 D81 -3.06978 -0.00001 0.00021 -0.00043 -0.00022 -3.07000 D82 1.12127 0.00001 0.00009 0.00001 0.00010 1.12136 D83 -0.94776 0.00002 0.00017 0.00014 0.00030 -0.94745 D84 -1.10700 -0.00003 0.00004 -0.00056 -0.00053 -1.10753 D85 3.08922 -0.00002 -0.00001 -0.00040 -0.00041 3.08881 D86 0.98581 -0.00003 0.00002 -0.00053 -0.00050 0.98530 D87 3.12215 0.00000 0.00033 -0.00110 -0.00077 3.12137 D88 1.03518 0.00001 0.00028 -0.00094 -0.00065 1.03452 D89 -1.06823 0.00000 0.00031 -0.00106 -0.00075 -1.06898 D90 1.10639 0.00003 0.00049 -0.00078 -0.00029 1.10610 D91 -0.98058 0.00004 0.00044 -0.00061 -0.00017 -0.98075 D92 -3.08398 0.00003 0.00047 -0.00074 -0.00027 -3.08425 D93 3.11777 -0.00016 -0.00046 -0.00299 -0.00345 3.11432 D94 -0.01850 -0.00013 0.00007 -0.00376 -0.00369 -0.02219 D95 -0.06642 0.00002 -0.00034 0.00122 0.00089 -0.06554 D96 3.08049 0.00005 0.00020 0.00045 0.00065 3.08114 D97 -3.12516 0.00013 0.00074 0.00138 0.00212 -3.12304 D98 -0.05329 0.00009 0.00026 0.00043 0.00069 -0.05261 D99 0.05473 -0.00005 0.00062 -0.00241 -0.00179 0.05294 D100 3.12659 -0.00009 0.00013 -0.00336 -0.00322 3.12337 D101 -3.11581 0.00001 0.00017 -0.00030 -0.00013 -3.11594 D102 0.03412 0.00003 -0.00003 0.00049 0.00046 0.03458 D103 0.02088 -0.00002 -0.00032 0.00041 0.00009 0.02097 D104 -3.11238 0.00000 -0.00052 0.00120 0.00068 -3.11170 D105 -0.12621 -0.00010 -0.00299 -0.00177 -0.00476 -0.13097 D106 1.93261 -0.00011 -0.00329 -0.00137 -0.00467 1.92794 D107 -2.20158 -0.00019 -0.00302 -0.00182 -0.00484 -2.20643 D108 3.02058 -0.00007 -0.00247 -0.00253 -0.00499 3.01559 D109 -1.20379 -0.00009 -0.00277 -0.00213 -0.00490 -1.20869 D110 0.94521 -0.00016 -0.00250 -0.00257 -0.00507 0.94013 D111 3.14020 -0.00002 0.00016 -0.00055 -0.00038 3.13981 D112 0.01124 -0.00003 0.00011 -0.00100 -0.00089 0.01035 D113 0.00702 0.00000 -0.00004 0.00025 0.00021 0.00723 D114 -3.12193 -0.00001 -0.00010 -0.00020 -0.00029 -3.12223 D115 3.12439 0.00004 -0.00016 0.00172 0.00156 3.12594 D116 -0.02374 0.00000 0.00019 -0.00024 -0.00006 -0.02379 D117 -0.00459 0.00003 -0.00022 0.00127 0.00105 -0.00354 D118 3.13048 -0.00002 0.00013 -0.00069 -0.00056 3.12991 D119 -0.00976 0.00004 -0.00055 0.00194 0.00140 -0.00836 D120 -3.08451 0.00009 -0.00004 0.00278 0.00275 -3.08176 D121 3.12531 -0.00001 -0.00020 -0.00002 -0.00022 3.12509 D122 0.05056 0.00004 0.00031 0.00082 0.00113 0.05169 D123 0.44815 0.00001 0.00054 -0.00023 0.00030 0.44845 D124 2.50756 0.00002 0.00038 -0.00004 0.00034 2.50790 D125 -1.58897 0.00006 0.00062 0.00008 0.00070 -1.58827 D126 -2.76233 -0.00003 0.00003 -0.00112 -0.00109 -2.76343 D127 -0.70293 -0.00002 -0.00012 -0.00093 -0.00105 -0.70398 D128 1.48373 0.00002 0.00011 -0.00081 -0.00069 1.48304 D129 -0.99905 -0.00004 -0.00105 0.00126 0.00021 -0.99884 D130 -3.08959 -0.00002 -0.00096 0.00124 0.00028 -3.08932 D131 1.10521 -0.00003 -0.00110 0.00156 0.00046 1.10567 D132 1.07059 -0.00002 -0.00116 0.00147 0.00030 1.07089 D133 -1.01995 0.00000 -0.00108 0.00144 0.00037 -1.01958 D134 -3.10833 -0.00001 -0.00122 0.00177 0.00055 -3.10778 D135 3.10513 0.00001 -0.00130 0.00179 0.00049 3.10561 D136 1.01459 0.00003 -0.00121 0.00176 0.00055 1.01514 D137 -1.07379 0.00002 -0.00136 0.00209 0.00073 -1.07306 D138 -1.15421 0.00000 -0.00022 0.00087 0.00065 -1.15357 D139 3.04957 0.00002 -0.00019 0.00091 0.00072 3.05029 D140 0.95521 0.00001 -0.00018 0.00092 0.00073 0.95595 D141 3.04405 -0.00004 -0.00032 0.00097 0.00065 3.04470 D142 0.96464 -0.00002 -0.00029 0.00101 0.00072 0.96536 D143 -1.12971 -0.00004 -0.00028 0.00102 0.00073 -1.12898 D144 1.01049 0.00001 -0.00006 0.00061 0.00055 1.01105 D145 -1.06891 0.00003 -0.00003 0.00065 0.00062 -1.06829 D146 3.11992 0.00001 -0.00002 0.00066 0.00064 3.12056 D147 -0.91967 -0.00003 0.00060 -0.00123 -0.00064 -0.92031 D148 -3.00279 -0.00003 0.00056 -0.00089 -0.00033 -3.00312 D149 1.20098 -0.00001 0.00075 -0.00112 -0.00037 1.20061 D150 1.15956 0.00001 0.00043 -0.00088 -0.00046 1.15911 D151 -0.92356 0.00002 0.00039 -0.00054 -0.00015 -0.92370 D152 -3.00297 0.00003 0.00058 -0.00077 -0.00019 -3.00316 D153 -3.09108 0.00000 0.00024 -0.00095 -0.00071 -3.09179 D154 1.10899 0.00000 0.00021 -0.00061 -0.00041 1.10858 D155 -0.97043 0.00002 0.00039 -0.00084 -0.00045 -0.97087 D156 -1.08467 -0.00003 0.00067 -0.00254 -0.00187 -1.08654 D157 3.10714 -0.00004 0.00076 -0.00277 -0.00201 3.10514 D158 1.01170 -0.00003 0.00074 -0.00272 -0.00198 1.00972 D159 -3.13059 -0.00001 0.00094 -0.00268 -0.00174 -3.13233 D160 1.06122 -0.00002 0.00103 -0.00291 -0.00188 1.05934 D161 -1.03423 0.00000 0.00101 -0.00286 -0.00185 -1.03608 D162 1.13296 0.00001 0.00130 -0.00290 -0.00160 1.13136 D163 -0.95842 0.00000 0.00139 -0.00313 -0.00174 -0.96015 D164 -3.05386 0.00002 0.00137 -0.00308 -0.00171 -3.05557 D165 3.07763 -0.00002 0.00080 -0.00233 -0.00154 3.07609 D166 -0.08716 -0.00004 0.00053 -0.00298 -0.00245 -0.08960 D167 0.07705 0.00000 0.00066 -0.00164 -0.00098 0.07607 D168 -3.08773 -0.00002 0.00040 -0.00229 -0.00189 -3.08962 D169 -3.07106 -0.00004 -0.00093 0.00238 0.00146 -3.06960 D170 -0.00015 -0.00001 -0.00124 0.00292 0.00167 0.00152 D171 -0.06550 -0.00003 -0.00081 0.00166 0.00086 -0.06465 D172 3.00540 0.00000 -0.00112 0.00219 0.00107 3.00648 D173 3.11054 -0.00001 -0.00009 -0.00024 -0.00033 3.11021 D174 -0.03450 0.00001 -0.00012 0.00050 0.00038 -0.03412 D175 -0.00944 0.00000 0.00016 0.00036 0.00052 -0.00892 D176 3.12870 0.00002 0.00012 0.00110 0.00123 3.12993 D177 0.24810 -0.00003 -0.00177 0.00030 -0.00147 0.24664 D178 2.29337 -0.00005 -0.00171 -0.00018 -0.00190 2.29148 D179 -1.82285 -0.00006 -0.00179 0.00030 -0.00149 -1.82434 D180 -2.91628 -0.00005 -0.00203 -0.00033 -0.00236 -2.91864 D181 -0.87101 -0.00006 -0.00197 -0.00082 -0.00279 -0.87380 D182 1.29595 -0.00008 -0.00205 -0.00034 -0.00238 1.29357 D183 3.13868 -0.00001 -0.00027 0.00070 0.00044 3.13912 D184 -0.02009 -0.00002 -0.00028 0.00063 0.00035 -0.01974 D185 -0.00637 0.00002 -0.00030 0.00145 0.00115 -0.00523 D186 3.11804 0.00001 -0.00031 0.00138 0.00106 3.11910 D187 -3.11096 0.00000 0.00025 -0.00043 -0.00018 -3.11114 D188 0.03219 -0.00001 0.00013 -0.00062 -0.00048 0.03170 D189 0.01346 -0.00001 0.00024 -0.00050 -0.00026 0.01320 D190 -3.12657 -0.00002 0.00012 -0.00069 -0.00057 -3.12714 D191 0.01070 0.00003 0.00041 -0.00053 -0.00012 0.01058 D192 -3.06263 0.00001 0.00069 -0.00103 -0.00034 -3.06296 D193 -3.12933 0.00002 0.00029 -0.00072 -0.00043 -3.12976 D194 0.08053 0.00000 0.00057 -0.00122 -0.00064 0.07989 D195 0.60388 -0.00005 -0.00081 -0.00558 -0.00638 0.59750 D196 2.68261 -0.00006 -0.00063 -0.00639 -0.00702 2.67559 D197 -1.44496 -0.00012 -0.00104 -0.00555 -0.00659 -1.45155 D198 -2.60821 -0.00003 -0.00111 -0.00506 -0.00617 -2.61438 D199 -0.52948 -0.00003 -0.00093 -0.00588 -0.00681 -0.53629 D200 1.62613 -0.00009 -0.00135 -0.00503 -0.00638 1.61976 D201 -0.94810 0.00000 -0.00059 0.00292 0.00233 -0.94577 D202 -3.03612 -0.00001 -0.00063 0.00312 0.00249 -3.03362 D203 1.16086 0.00000 -0.00059 0.00314 0.00256 1.16342 D204 1.12780 0.00000 -0.00043 0.00249 0.00206 1.12986 D205 -0.96021 0.00000 -0.00047 0.00269 0.00222 -0.95799 D206 -3.04642 0.00000 -0.00043 0.00271 0.00228 -3.04414 D207 -3.12232 0.00002 -0.00046 0.00232 0.00186 -3.12046 D208 1.07285 0.00001 -0.00050 0.00252 0.00203 1.07487 D209 -1.01336 0.00002 -0.00045 0.00254 0.00209 -1.01127 D210 -1.12416 0.00001 -0.00017 0.00042 0.00025 -1.12391 D211 3.06803 0.00002 -0.00017 0.00048 0.00032 3.06834 D212 0.96588 -0.00002 -0.00009 0.00013 0.00004 0.96592 D213 3.07949 -0.00001 -0.00026 0.00064 0.00038 3.07987 D214 0.98849 0.00000 -0.00026 0.00070 0.00044 0.98893 D215 -1.11366 -0.00004 -0.00018 0.00034 0.00016 -1.11350 D216 1.07041 0.00000 -0.00021 0.00111 0.00090 1.07131 D217 -1.02058 0.00001 -0.00020 0.00117 0.00096 -1.01962 D218 -3.12273 -0.00003 -0.00013 0.00081 0.00069 -3.12205 D219 -0.91766 0.00001 -0.00021 0.00002 -0.00019 -0.91785 D220 -3.00941 0.00000 -0.00033 0.00039 0.00006 -3.00934 D221 1.20472 0.00001 -0.00023 0.00033 0.00011 1.20483 D222 1.18033 0.00000 -0.00010 -0.00021 -0.00031 1.18002 D223 -0.91142 0.00000 -0.00022 0.00016 -0.00006 -0.91147 D224 -2.98048 0.00000 -0.00011 0.00011 -0.00001 -2.98049 D225 -3.06932 0.00000 0.00020 -0.00089 -0.00069 -3.07001 D226 1.12212 0.00000 0.00009 -0.00052 -0.00044 1.12168 D227 -0.94695 0.00000 0.00019 -0.00058 -0.00039 -0.94734 D228 -1.10557 -0.00001 -0.00045 0.00116 0.00071 -1.10486 D229 3.09076 0.00001 -0.00045 0.00133 0.00088 3.09164 D230 0.98722 0.00000 -0.00045 0.00113 0.00069 0.98791 D231 3.12416 -0.00003 -0.00050 0.00081 0.00032 3.12447 D232 1.03730 -0.00001 -0.00051 0.00099 0.00048 1.03779 D233 -1.06624 -0.00002 -0.00050 0.00079 0.00029 -1.06594 D234 1.10817 0.00000 -0.00069 0.00179 0.00111 1.10928 D235 -0.97868 0.00002 -0.00069 0.00197 0.00128 -0.97741 D236 -3.08222 0.00001 -0.00068 0.00177 0.00108 -3.08114 D237 3.11421 0.00015 0.00221 -0.00540 -0.00319 3.11101 D238 -0.02467 0.00009 0.00281 -0.00852 -0.00570 -0.03037 D239 -0.06451 -0.00001 0.00047 -0.00214 -0.00167 -0.06618 D240 3.07980 -0.00007 0.00107 -0.00525 -0.00418 3.07561 D241 -3.12722 -0.00006 -0.00252 0.00660 0.00408 -3.12314 D242 -0.05639 -0.00011 -0.00202 0.00519 0.00317 -0.05322 D243 0.04771 0.00007 -0.00095 0.00366 0.00271 0.05043 D244 3.11855 0.00002 -0.00044 0.00225 0.00180 3.12035 D245 -3.11307 -0.00005 0.00028 -0.00095 -0.00067 -3.11373 D246 0.03769 -0.00005 0.00027 -0.00061 -0.00034 0.03735 D247 0.02602 0.00001 -0.00028 0.00192 0.00165 0.02767 D248 -3.10640 0.00001 -0.00029 0.00227 0.00198 -3.10443 D249 -0.13074 0.00010 -0.00157 0.00521 0.00364 -0.12711 D250 1.92735 0.00021 -0.00183 0.00630 0.00448 1.93182 D251 -2.20564 0.00015 -0.00145 0.00528 0.00383 -2.20182 D252 3.01350 0.00004 -0.00098 0.00217 0.00119 3.01469 D253 -1.21159 0.00015 -0.00123 0.00326 0.00202 -1.20957 D254 0.93860 0.00009 -0.00086 0.00223 0.00137 0.93998 D255 3.13737 0.00002 -0.00049 0.00144 0.00095 3.13833 D256 0.00740 0.00005 -0.00051 0.00181 0.00130 0.00869 D257 0.00503 0.00002 -0.00050 0.00179 0.00129 0.00632 D258 -3.12494 0.00005 -0.00052 0.00215 0.00163 -3.12331 D259 3.12379 0.00002 -0.00057 0.00143 0.00086 3.12465 D260 -0.02523 0.00001 0.00001 -0.00022 -0.00022 -0.02545 D261 -0.00621 0.00005 -0.00059 0.00179 0.00120 -0.00501 D262 3.12795 0.00004 -0.00002 0.00014 0.00012 3.12808 D263 -0.00285 -0.00007 0.00072 -0.00251 -0.00179 -0.00463 D264 -3.07650 -0.00003 0.00026 -0.00120 -0.00095 -3.07745 D265 3.13131 -0.00008 0.00129 -0.00415 -0.00286 3.12845 D266 0.05766 -0.00004 0.00083 -0.00285 -0.00203 0.05564 D267 0.45628 -0.00003 0.00408 -0.01275 -0.00867 0.44761 D268 2.51589 0.00004 0.00400 -0.01256 -0.00856 2.50733 D269 -1.58136 0.00007 0.00382 -0.01190 -0.00808 -1.58944 D270 -2.75527 -0.00007 0.00456 -0.01412 -0.00955 -2.76482 D271 -0.69566 -0.00001 0.00449 -0.01392 -0.00943 -0.70509 D272 1.49028 0.00002 0.00431 -0.01326 -0.00896 1.48132 D273 -0.99899 -0.00001 0.00066 -0.00232 -0.00166 -1.00065 D274 -3.08899 -0.00005 0.00072 -0.00251 -0.00179 -3.09078 D275 1.10571 -0.00002 0.00055 -0.00194 -0.00139 1.10432 D276 1.06988 0.00005 0.00029 -0.00096 -0.00067 1.06921 D277 -1.02012 0.00001 0.00035 -0.00114 -0.00079 -1.02091 D278 -3.10860 0.00004 0.00018 -0.00058 -0.00040 -3.10900 D279 3.10478 0.00004 0.00034 -0.00122 -0.00088 3.10390 D280 1.01478 0.00000 0.00040 -0.00141 -0.00100 1.01377 D281 -1.07371 0.00003 0.00023 -0.00084 -0.00061 -1.07432 D282 -1.15474 -0.00002 0.00102 -0.00280 -0.00177 -1.15651 D283 3.04855 0.00000 0.00085 -0.00222 -0.00137 3.04718 D284 0.95419 0.00001 0.00100 -0.00259 -0.00160 0.95259 D285 3.04448 0.00001 0.00119 -0.00301 -0.00182 3.04266 D286 0.96459 0.00002 0.00101 -0.00243 -0.00141 0.96318 D287 -1.12977 0.00003 0.00116 -0.00280 -0.00164 -1.13141 D288 1.01106 -0.00005 0.00106 -0.00273 -0.00167 1.00939 D289 -1.06883 -0.00004 0.00088 -0.00215 -0.00127 -1.07010 D290 3.11999 -0.00002 0.00103 -0.00253 -0.00149 3.11849 D291 -0.91829 -0.00006 0.00060 -0.00184 -0.00124 -0.91953 D292 -3.00125 -0.00005 0.00064 -0.00192 -0.00128 -3.00253 D293 1.20263 -0.00004 0.00072 -0.00189 -0.00117 1.20146 D294 1.16176 0.00002 0.00067 -0.00198 -0.00131 1.16045 D295 -0.92119 0.00002 0.00071 -0.00206 -0.00135 -0.92254 D296 -3.00050 0.00004 0.00080 -0.00203 -0.00123 -3.00174 D297 -3.08902 0.00000 0.00079 -0.00254 -0.00175 -3.09077 D298 1.11121 0.00000 0.00083 -0.00262 -0.00179 1.10942 D299 -0.96810 0.00002 0.00091 -0.00259 -0.00167 -0.96978 D300 -1.09240 -0.00003 -0.00077 0.00207 0.00129 -1.09111 D301 3.09989 -0.00005 -0.00073 0.00189 0.00116 3.10105 D302 1.00483 -0.00005 -0.00073 0.00185 0.00112 1.00595 D303 -3.13898 0.00004 -0.00086 0.00240 0.00154 -3.13744 D304 1.05331 0.00001 -0.00081 0.00222 0.00141 1.05472 D305 -1.04175 0.00002 -0.00081 0.00218 0.00136 -1.04038 D306 1.12528 0.00006 -0.00062 0.00205 0.00143 1.12671 D307 -0.96561 0.00003 -0.00058 0.00187 0.00129 -0.96432 D308 -3.06067 0.00003 -0.00058 0.00183 0.00125 -3.05942 Item Value Threshold Converged? Maximum Force 0.000608 0.000450 NO RMS Force 0.000099 0.000300 YES Maximum Displacement 0.036374 0.001800 NO RMS Displacement 0.008301 0.001200 NO Predicted change in Energy=-1.506136D-05 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Wed Mar 8 23:52:41 2017, MaxMem= 2147483648 cpu: 117.3 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.72D-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 0.000607 -0.002252 -1.092212 2 33 0 -1.869127 -0.128755 0.875592 3 33 0 1.870522 0.128426 0.875403 4 6 0 -3.569208 -0.955027 0.198182 5 6 0 -3.565006 -2.165620 -0.541687 6 6 0 -4.791177 -2.734039 -0.923259 7 1 0 -4.790154 -3.646577 -1.516234 8 6 0 -6.002279 -2.156870 -0.557462 9 1 0 -6.943043 -2.610955 -0.865481 10 6 0 -6.002785 -1.003345 0.225148 11 1 0 -6.952582 -0.572297 0.532122 12 6 0 -4.806569 -0.390319 0.620038 13 6 0 -2.294179 -2.888661 -0.987106 14 1 0 -1.441611 -2.472553 -0.441310 15 6 0 -2.310822 -4.393513 -0.654350 16 1 0 -2.504421 -4.557045 0.413009 17 1 0 -1.334964 -4.829222 -0.902609 18 1 0 -3.079227 -4.927208 -1.228980 19 6 0 -2.042588 -2.680475 -2.494827 20 1 0 -2.847721 -3.147321 -3.079435 21 1 0 -1.086773 -3.135997 -2.789113 22 1 0 -2.012117 -1.614802 -2.753572 23 6 0 -4.873023 0.811825 1.565561 24 1 0 -4.022024 1.468338 1.353153 25 6 0 -6.137039 1.680967 1.432680 26 1 0 -6.311521 1.997532 0.396877 27 1 0 -6.021190 2.579542 2.052441 28 1 0 -7.032080 1.151241 1.786106 29 6 0 -4.740755 0.314998 3.023146 30 1 0 -5.593239 -0.331427 3.274046 31 1 0 -4.731408 1.164652 3.720457 32 1 0 -3.817083 -0.259424 3.160856 33 6 0 -1.870132 1.770078 0.114262 34 6 0 -2.430792 2.165708 -1.141333 35 6 0 -2.382303 3.520517 -1.513343 36 1 0 -2.831901 3.819056 -2.458428 37 6 0 -1.769257 4.474564 -0.712485 38 1 0 -1.742526 5.518322 -1.022136 39 6 0 -1.174035 4.082647 0.487029 40 1 0 -0.681908 4.829177 1.105135 41 6 0 -1.205101 2.752213 0.916073 42 6 0 -3.098371 1.210985 -2.128595 43 1 0 -2.950807 0.188219 -1.775725 44 6 0 -4.617101 1.461176 -2.201478 45 1 0 -5.079934 1.363093 -1.217062 46 1 0 -5.086955 0.731870 -2.874611 47 1 0 -4.818252 2.470857 -2.586222 48 6 0 -2.492368 1.307729 -3.544994 49 1 0 -2.693501 2.286618 -3.999802 50 1 0 -2.940934 0.539416 -4.189214 51 1 0 -1.405591 1.155275 -3.526832 52 6 0 -0.599756 2.420417 2.278378 53 1 0 -0.353050 1.354317 2.292124 54 6 0 0.709381 3.167277 2.586101 55 1 0 1.441040 3.037270 1.780312 56 1 0 1.143623 2.766373 3.510939 57 1 0 0.545988 4.243338 2.734286 58 6 0 -1.650790 2.663945 3.380323 59 1 0 -1.941217 3.723807 3.402334 60 1 0 -1.242666 2.394209 4.364496 61 1 0 -2.547637 2.060266 3.198967 62 6 0 3.568707 0.956278 0.195840 63 6 0 3.562739 2.165857 -0.545476 64 6 0 4.788230 2.737055 -0.925108 65 1 0 4.786069 3.648963 -1.519041 66 6 0 6.000102 2.163920 -0.555441 67 1 0 6.940209 2.620635 -0.861585 68 6 0 6.002052 1.010991 0.228051 69 1 0 6.952289 0.583089 0.538263 70 6 0 4.806484 0.394910 0.620430 71 6 0 2.290666 2.886421 -0.992425 72 1 0 1.438809 2.471017 -0.444724 73 6 0 2.306035 4.392417 -0.664611 74 1 0 2.505984 4.560012 0.400917 75 1 0 1.327808 4.825425 -0.908387 76 1 0 3.069777 4.925819 -1.245656 77 6 0 2.038313 2.673653 -2.499302 78 1 0 2.845054 3.135338 -3.085657 79 1 0 1.084392 3.131692 -2.795522 80 1 0 2.003239 1.607279 -2.754458 81 6 0 4.873720 -0.807066 1.566187 82 1 0 4.024086 -1.464802 1.351984 83 6 0 6.138948 -1.674548 1.434563 84 1 0 6.314650 -1.990186 0.398706 85 1 0 6.023448 -2.573813 2.053554 86 1 0 7.033095 -1.144345 1.789321 87 6 0 4.738446 -0.310715 3.023614 88 1 0 5.588102 0.339341 3.274560 89 1 0 4.732511 -1.160129 3.721274 90 1 0 3.812230 0.259883 3.161117 91 6 0 1.871614 -1.771291 0.115184 92 6 0 2.435858 -2.169249 -1.137875 93 6 0 2.389940 -3.525144 -1.506533 94 1 0 2.844124 -3.825800 -2.448779 95 6 0 1.773233 -4.477278 -0.706292 96 1 0 1.747334 -5.521679 -1.013851 97 6 0 1.173250 -4.082922 0.490232 98 1 0 0.677352 -4.828014 1.106929 99 6 0 1.205004 -2.752198 0.917567 100 6 0 3.099380 -1.215508 -2.128861 101 1 0 2.949157 -0.192318 -1.778625 102 6 0 4.618532 -1.459938 -2.204403 103 1 0 5.083284 -1.355508 -1.221605 104 1 0 5.083947 -0.731623 -2.881765 105 1 0 4.822754 -2.470360 -2.585487 106 6 0 2.490099 -1.318569 -3.543480 107 1 0 2.695497 -2.297397 -3.996284 108 1 0 2.932434 -0.549301 -4.190865 109 1 0 1.402480 -1.172274 -3.522384 110 6 0 0.599843 -2.416675 2.278918 111 1 0 0.355520 -1.350063 2.291146 112 6 0 -0.710827 -3.159894 2.587767 113 1 0 -1.441862 -3.030517 1.781196 114 1 0 -1.144838 -2.755931 3.511386 115 1 0 -0.549155 -4.235795 2.738839 116 6 0 1.649787 -2.661291 3.382087 117 1 0 1.933377 -3.722912 3.408376 118 1 0 1.242995 -2.384913 4.364974 119 1 0 2.550249 -2.063661 3.199200 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762761 0.0448368 0.0389596 Leave Link 202 at Wed Mar 8 23:52:42 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9620.7602344398 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= -0.3536167036 Hartrees. Nuclear repulsion after empirical dispersion term = 9620.4066177362 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Wed Mar 8 23:52:42 2017, MaxMem= 2147483648 cpu: 0.9 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135811 LenP2D= 282293. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.94D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.06D-06 EigRej= 9.73D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.6836095837 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= 1465 1471 1477 1488 1499 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Mar 9 00:02:18 2017, MaxMem= 2147483648 cpu: 3200.4 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 9 00:02:18 2017, MaxMem= 2147483648 cpu: 3.2 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000185 -0.000109 -0.000532 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.78911628344 Leave Link 401 at Thu Mar 9 00:03:03 2017, MaxMem= 2147483648 cpu: 247.0 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.66038400370 DIIS: error= 1.61D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66038400370 IErMin= 1 ErrMin= 1.61D-04 ErrMax= 1.61D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.81D-04 BMatP= 1.81D-04 IDIUse=3 WtCom= 9.98D-01 WtEn= 1.61D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=2.69D-05 MaxDP=6.70D-03 OVMax= 2.38D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.69D-05 CP: 1.00D+00 E= -6346.66068482592 Delta-E= -0.000300822225 Rises=F Damp=F DIIS: error= 1.69D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66068482592 IErMin= 2 ErrMin= 1.69D-05 ErrMax= 1.69D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.70D-06 BMatP= 1.81D-04 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.654D-02 0.993D+00 Coeff: 0.654D-02 0.993D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.37D-06 MaxDP=1.17D-03 DE=-3.01D-04 OVMax= 1.75D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.29D-06 CP: 1.00D+00 9.69D-01 E= -6346.66067402394 Delta-E= 0.000010801983 Rises=F Damp=F DIIS: error= 5.39D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66068482592 IErMin= 2 ErrMin= 1.69D-05 ErrMax= 5.39D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-05 BMatP= 1.70D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.220D-02 0.724D+00 0.278D+00 Coeff: -0.220D-02 0.724D+00 0.278D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=4.84D-04 DE= 1.08D-05 OVMax= 1.25D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -6346.66163968102 Delta-E= -0.000965657087 Rises=F Damp=F DIIS: error= 3.80D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66163968102 IErMin= 1 ErrMin= 3.80D-05 ErrMax= 3.80D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.71D-06 BMatP= 8.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.34D-06 MaxDP=4.84D-04 DE=-9.66D-04 OVMax= 1.62D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.24D-05 CP: 1.00D+00 E= -6346.66164472747 Delta-E= -0.000005046446 Rises=F Damp=F DIIS: error= 4.50D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66164472747 IErMin= 1 ErrMin= 3.80D-05 ErrMax= 4.50D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.90D-06 BMatP= 8.71D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.338D+00 0.662D+00 Coeff: 0.338D+00 0.662D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.53D-06 MaxDP=1.03D-03 DE=-5.05D-06 OVMax= 1.31D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 4.48D-06 CP: 1.00D+00 9.76D-01 E= -6346.66163463259 Delta-E= 0.000010094884 Rises=F Damp=F DIIS: error= 8.23D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66164472747 IErMin= 1 ErrMin= 3.80D-05 ErrMax= 8.23D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.24D-05 BMatP= 3.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.416D-02 0.640D+00 0.356D+00 Coeff: 0.416D-02 0.640D+00 0.356D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.59D-06 MaxDP=3.33D-04 DE= 1.01D-05 OVMax= 8.74D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.37D-06 CP: 1.00D+00 9.90D-01 5.17D-01 E= -6346.66164922726 Delta-E= -0.000014594676 Rises=F Damp=F DIIS: error= 3.99D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66164922726 IErMin= 4 ErrMin= 3.99D-06 ErrMax= 3.99D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-07 BMatP= 3.90D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.611D-02 0.365D+00 0.215D+00 0.426D+00 Coeff: -0.611D-02 0.365D+00 0.215D+00 0.426D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.56D-07 MaxDP=1.06D-04 DE=-1.46D-05 OVMax= 1.65D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 2.80D-07 CP: 1.00D+00 9.94D-01 4.99D-01 7.54D-01 E= -6346.66164938456 Delta-E= -0.000000157293 Rises=F Damp=F DIIS: error= 2.28D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66164938456 IErMin= 5 ErrMin= 2.28D-06 ErrMax= 2.28D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-08 BMatP= 1.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.425D-02 0.178D+00 0.106D+00 0.276D+00 0.443D+00 Coeff: -0.425D-02 0.178D+00 0.106D+00 0.276D+00 0.443D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.85D-07 MaxDP=3.60D-05 DE=-1.57D-07 OVMax= 5.53D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 9.96D-01 4.77D-01 7.19D-01 7.52D-01 E= -6346.66164939827 Delta-E= -0.000000013715 Rises=F Damp=F DIIS: error= 1.33D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.66164939827 IErMin= 6 ErrMin= 1.33D-06 ErrMax= 1.33D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.55D-09 BMatP= 1.59D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.201D-02 0.670D-01 0.404D-01 0.124D+00 0.325D+00 0.446D+00 Coeff: -0.201D-02 0.670D-01 0.404D-01 0.124D+00 0.325D+00 0.446D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=6.85D-08 MaxDP=9.97D-06 DE=-1.37D-08 OVMax= 2.10D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.00D-08 CP: 1.00D+00 9.96D-01 4.78D-01 7.09D-01 7.51D-01 CP: 6.46D-01 E= -6346.66164940232 Delta-E= -0.000000004047 Rises=F Damp=F DIIS: error= 5.30D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66164940232 IErMin= 7 ErrMin= 5.30D-07 ErrMax= 5.30D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.53D-10 BMatP= 3.55D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.903D-03 0.250D-01 0.152D-01 0.538D-01 0.181D+00 0.338D+00 Coeff-Com: 0.388D+00 Coeff: -0.903D-03 0.250D-01 0.152D-01 0.538D-01 0.181D+00 0.338D+00 Coeff: 0.388D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.76D-08 MaxDP=4.13D-06 DE=-4.05D-09 OVMax= 8.86D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.78D-08 CP: 1.00D+00 9.96D-01 4.79D-01 7.08D-01 7.54D-01 CP: 6.75D-01 6.15D-01 E= -6346.66164940324 Delta-E= -0.000000000922 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.66164940324 IErMin= 8 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.02D-11 BMatP= 7.53D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.335D-03 0.765D-02 0.472D-02 0.193D-01 0.789D-01 0.172D+00 Coeff-Com: 0.280D+00 0.438D+00 Coeff: -0.335D-03 0.765D-02 0.472D-02 0.193D-01 0.789D-01 0.172D+00 Coeff: 0.280D+00 0.438D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=9.17D-09 MaxDP=1.53D-06 DE=-9.22D-10 OVMax= 3.42D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.69D-09 CP: 1.00D+00 9.96D-01 4.80D-01 7.10D-01 7.51D-01 CP: 6.67D-01 6.75D-01 6.86D-01 E= -6346.66164940284 Delta-E= 0.000000000397 Rises=F Damp=F DIIS: error= 5.49D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -6346.66164940324 IErMin= 9 ErrMin= 5.49D-08 ErrMax= 5.49D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.13D-11 BMatP= 9.02D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-03 0.193D-02 0.121D-02 0.613D-02 0.297D-01 0.717D-01 Coeff-Com: 0.138D+00 0.300D+00 0.452D+00 Coeff: -0.111D-03 0.193D-02 0.121D-02 0.613D-02 0.297D-01 0.717D-01 Coeff: 0.138D+00 0.300D+00 0.452D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.11D-09 MaxDP=4.64D-07 DE= 3.97D-10 OVMax= 9.87D-07 SCF Done: E(RB97D) = -6346.66164940 A.U. after 12 cycles NFock= 12 Conv=0.31D-08 -V/T= 2.0026 KE= 6.329893817580D+03 PE=-3.428334227621D+04 EE= 1.198638019149D+04 Leave Link 502 at Thu Mar 9 00:13:21 2017, MaxMem= 2147483648 cpu: 3433.8 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135811 LenP2D= 282293. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Mar 9 00:13:31 2017, MaxMem= 2147483648 cpu: 52.2 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 9 00:13:31 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Thu Mar 9 00:15:08 2017, MaxMem= 2147483648 cpu: 557.4 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.94819248D-03 2.51174064D-05-5.10473420D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000013032 -0.000065317 -0.000002743 2 33 0.000091827 0.000109338 0.000058615 3 33 -0.000234039 -0.000160699 -0.000096804 4 6 -0.000034298 -0.000025102 -0.000038297 5 6 -0.000086555 0.000132295 -0.000053131 6 6 -0.000105994 0.000024506 0.000019104 7 1 0.000041607 -0.000020082 -0.000003705 8 6 0.000032942 0.000061935 0.000059555 9 1 -0.000012893 -0.000004172 -0.000006648 10 6 0.000098715 -0.000099928 -0.000030595 11 1 -0.000014711 -0.000012887 -0.000001606 12 6 0.000075043 -0.000045113 0.000043620 13 6 0.000023934 -0.000039483 -0.000062365 14 1 -0.000001871 -0.000018357 -0.000051442 15 6 0.000015072 -0.000097732 0.000144349 16 1 0.000001115 -0.000056840 -0.000055941 17 1 0.000041879 -0.000013768 0.000027285 18 1 -0.000066666 0.000044058 -0.000028506 19 6 0.000019024 0.000028096 0.000043383 20 1 0.000035981 0.000052260 -0.000013977 21 1 -0.000099273 -0.000021078 -0.000002159 22 1 0.000029030 0.000051107 0.000002466 23 6 0.000033224 0.000081438 0.000085611 24 1 0.000022406 -0.000034522 0.000004354 25 6 -0.000136025 -0.000033975 -0.000020786 26 1 -0.000019830 0.000017720 0.000073319 27 1 -0.000023699 0.000035778 -0.000002898 28 1 0.000003724 0.000026306 -0.000023857 29 6 0.000020872 0.000015665 -0.000032872 30 1 0.000010319 0.000003381 -0.000012601 31 1 0.000010919 -0.000026553 -0.000008009 32 1 0.000009743 0.000012587 0.000012194 33 6 -0.000062681 0.000126434 0.000028017 34 6 0.000005969 0.000061944 -0.000023256 35 6 0.000056734 -0.000003580 0.000034715 36 1 -0.000024716 0.000021005 0.000011457 37 6 0.000011045 -0.000004746 0.000104457 38 1 0.000015480 0.000004534 -0.000018514 39 6 -0.000080386 -0.000035765 -0.000124426 40 1 -0.000003926 0.000019095 -0.000018081 41 6 -0.000046926 -0.000178086 -0.000053373 42 6 -0.000033862 0.000003341 -0.000015743 43 1 -0.000057152 0.000014693 -0.000021888 44 6 -0.000082130 -0.000034724 0.000041817 45 1 0.000041492 -0.000010560 -0.000167047 46 1 -0.000008999 0.000016317 0.000011262 47 1 0.000050497 0.000018707 -0.000014797 48 6 0.000033954 0.000039049 -0.000077855 49 1 0.000012516 -0.000041572 0.000040168 50 1 0.000005672 0.000012608 0.000013620 51 1 -0.000007195 0.000009847 0.000006785 52 6 0.000147491 -0.000019218 0.000018060 53 1 0.000013239 0.000022007 0.000026247 54 6 0.000062895 0.000032596 -0.000049596 55 1 -0.000029235 -0.000010168 0.000036320 56 1 0.000013905 0.000026910 0.000009620 57 1 0.000026912 -0.000034495 0.000022703 58 6 -0.000053041 -0.000012980 0.000015496 59 1 0.000018401 0.000004595 0.000007074 60 1 -0.000011363 -0.000037651 -0.000025801 61 1 0.000002516 0.000026622 0.000015645 62 6 0.000014466 -0.000070549 0.000017911 63 6 -0.000069428 -0.000053082 0.000014154 64 6 0.000098588 -0.000024557 0.000034343 65 1 -0.000038805 0.000014710 -0.000014666 66 6 -0.000030701 -0.000053102 0.000038158 67 1 0.000023929 -0.000000152 0.000008766 68 6 -0.000085633 0.000033280 -0.000040510 69 1 0.000004489 -0.000016795 -0.000023306 70 6 0.000055980 0.000104632 -0.000019055 71 6 0.000046532 -0.000061261 -0.000039365 72 1 0.000027490 0.000032536 -0.000087070 73 6 -0.000045786 0.000177362 0.000057443 74 1 -0.000010990 0.000001758 -0.000043446 75 1 0.000010853 0.000005630 0.000010541 76 1 0.000089290 -0.000029292 -0.000001569 77 6 -0.000039443 -0.000020971 0.000012395 78 1 -0.000000416 -0.000014675 0.000005830 79 1 0.000030952 0.000019133 0.000011270 80 1 0.000042108 -0.000011321 0.000026792 81 6 -0.000082819 -0.000070284 0.000107117 82 1 -0.000002529 0.000033296 0.000028698 83 6 0.000157016 -0.000028413 -0.000012441 84 1 0.000019984 0.000027626 0.000033925 85 1 -0.000012781 -0.000004722 -0.000014227 86 1 -0.000008972 0.000021218 -0.000025218 87 6 -0.000044439 0.000006855 -0.000002921 88 1 -0.000000696 0.000019707 0.000017102 89 1 -0.000006528 -0.000009115 -0.000040679 90 1 0.000068844 0.000005683 -0.000013789 91 6 0.000141669 -0.000021383 0.000214432 92 6 -0.000105831 -0.000213167 -0.000099032 93 6 -0.000022581 0.000121502 0.000026919 94 1 -0.000034787 -0.000040943 0.000012535 95 6 -0.000040383 0.000048303 0.000187059 96 1 -0.000015092 -0.000015660 -0.000027529 97 6 0.000173369 -0.000142476 -0.000195347 98 1 0.000011090 -0.000001318 0.000099943 99 6 -0.000066401 0.000425243 -0.000232134 100 6 -0.000049925 0.000073328 0.000061188 101 1 -0.000024180 0.000042946 0.000009899 102 6 0.000172477 0.000075199 -0.000023464 103 1 0.000027107 -0.000052113 -0.000055130 104 1 -0.000000649 -0.000035070 0.000031386 105 1 -0.000011728 -0.000020745 0.000003186 106 6 -0.000059219 -0.000080796 -0.000028154 107 1 0.000007597 0.000011627 -0.000010431 108 1 -0.000002541 0.000017212 0.000034404 109 1 0.000044730 -0.000000111 -0.000023777 110 6 -0.000092290 0.000002108 0.000122230 111 1 0.000002294 0.000006675 0.000002879 112 6 -0.000070093 -0.000152548 -0.000027335 113 1 0.000074671 0.000057229 0.000102272 114 1 -0.000014928 -0.000020427 0.000016736 115 1 -0.000026921 -0.000018322 -0.000019804 116 6 -0.000058278 -0.000073562 0.000003673 117 1 0.000018272 0.000060168 0.000006734 118 1 0.000014478 -0.000040231 -0.000025444 119 1 0.000011925 -0.000005420 -0.000072071 ------------------------------------------------------------------- Cartesian Forces: Max 0.000425243 RMS 0.000063293 Leave Link 716 at Thu Mar 9 00:15:08 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.000556913 RMS 0.000081016 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 = .81016D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 DE= -4.46D-06 DEPred=-1.51D-05 R= 2.96D-01 Trust test= 2.96D-01 RLast= 4.40D-02 DXMaxT set to 1.00D-01 ITU= 0 1 -1 1 -1 1 0 1 0 -1 0 -1 0 -1 0 -1 0 0 -1 0 ITU= -1 0 -1 1 0 -1 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00137 0.00271 0.00281 0.00283 0.00290 Eigenvalues --- 0.00313 0.00320 0.00323 0.00356 0.00392 Eigenvalues --- 0.00398 0.00401 0.00404 0.00408 0.00456 Eigenvalues --- 0.00468 0.00481 0.00498 0.00527 0.00605 Eigenvalues --- 0.00685 0.00859 0.00906 0.01097 0.01204 Eigenvalues --- 0.01242 0.01262 0.01339 0.01350 0.01386 Eigenvalues --- 0.01450 0.01473 0.01659 0.01774 0.01876 Eigenvalues --- 0.01959 0.02072 0.02177 0.02219 0.02270 Eigenvalues --- 0.02286 0.02290 0.02311 0.02315 0.02341 Eigenvalues --- 0.02348 0.02369 0.02380 0.02392 0.02395 Eigenvalues --- 0.02409 0.02430 0.02448 0.02452 0.02478 Eigenvalues --- 0.02498 0.02869 0.03262 0.03350 0.03398 Eigenvalues --- 0.03704 0.03800 0.03818 0.03876 0.03907 Eigenvalues --- 0.03953 0.04019 0.04139 0.04222 0.04837 Eigenvalues --- 0.04909 0.04965 0.04993 0.04997 0.05024 Eigenvalues --- 0.05043 0.05108 0.05162 0.05293 0.05318 Eigenvalues --- 0.05376 0.05405 0.05418 0.05426 0.05445 Eigenvalues --- 0.05458 0.05485 0.05502 0.05505 0.05507 Eigenvalues --- 0.05523 0.05542 0.05570 0.05601 0.05624 Eigenvalues --- 0.05634 0.05636 0.05637 0.05645 0.05648 Eigenvalues --- 0.05652 0.05655 0.05665 0.05671 0.05675 Eigenvalues --- 0.05689 0.05697 0.05706 0.05720 0.05727 Eigenvalues --- 0.05752 0.05765 0.05776 0.05781 0.05813 Eigenvalues --- 0.05933 0.05972 0.06162 0.07197 0.07436 Eigenvalues --- 0.08382 0.10511 0.12257 0.12877 0.13467 Eigenvalues --- 0.13625 0.13897 0.14426 0.14457 0.14700 Eigenvalues --- 0.15116 0.15450 0.15646 0.15764 0.15829 Eigenvalues --- 0.15955 0.15993 0.15997 0.15998 0.15998 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 0.16001 0.16004 0.16005 Eigenvalues --- 0.16007 0.16015 0.16019 0.16035 0.16041 Eigenvalues --- 0.16046 0.16071 0.16092 0.16098 0.16107 Eigenvalues --- 0.16157 0.16229 0.16235 0.16313 0.16491 Eigenvalues --- 0.16582 0.16742 0.17170 0.17284 0.17720 Eigenvalues --- 0.17821 0.17976 0.18271 0.18360 0.18520 Eigenvalues --- 0.18716 0.18734 0.19150 0.19719 0.20173 Eigenvalues --- 0.21031 0.22039 0.22107 0.22113 0.22207 Eigenvalues --- 0.22950 0.23452 0.23483 0.23587 0.23609 Eigenvalues --- 0.24150 0.24680 0.24800 0.24822 0.24869 Eigenvalues --- 0.25155 0.25466 0.26397 0.26825 0.27340 Eigenvalues --- 0.27623 0.28467 0.28797 0.28818 0.28951 Eigenvalues --- 0.29023 0.29089 0.29166 0.29387 0.29534 Eigenvalues --- 0.29637 0.29641 0.29660 0.29679 0.29844 Eigenvalues --- 0.29866 0.30037 0.30260 0.30376 0.30559 Eigenvalues --- 0.30698 0.30744 0.30956 0.31843 0.32927 Eigenvalues --- 0.34428 0.36237 0.38825 0.38932 0.39458 Eigenvalues --- 0.39980 0.40886 0.40970 0.42050 0.42492 Eigenvalues --- 0.43855 0.44061 0.44403 0.44811 0.45313 Eigenvalues --- 0.46262 0.46747 0.47076 0.47339 0.47558 Eigenvalues --- 0.47611 0.47642 0.47730 0.47774 0.47850 Eigenvalues --- 0.47899 0.48020 0.48132 0.48384 0.48683 Eigenvalues --- 0.48724 0.49450 0.50027 0.50288 0.50425 Eigenvalues --- 0.50468 0.50741 0.50933 0.51099 0.51132 Eigenvalues --- 0.51149 0.51186 0.51226 0.51238 0.51266 Eigenvalues --- 0.51280 0.51284 0.51289 0.51294 0.51298 Eigenvalues --- 0.51308 0.51319 0.51323 0.51324 0.51334 Eigenvalues --- 0.51339 0.51351 0.51358 0.51364 0.51377 Eigenvalues --- 0.51388 0.51395 0.51411 0.51414 0.51426 Eigenvalues --- 0.51427 0.51430 0.51432 0.51451 0.51467 Eigenvalues --- 0.51471 0.51487 0.51494 0.51510 0.51514 Eigenvalues --- 0.51519 0.51534 0.51561 0.51587 0.51600 Eigenvalues --- 0.51635 0.52278 0.52677 0.53778 0.57482 Eigenvalues --- 0.57534 0.57585 0.57612 0.57631 0.57658 Eigenvalues --- 0.57715 0.57786 0.57791 0.57854 0.57892 Eigenvalues --- 0.59909 0.70719 0.73553 0.83997 0.94949 Eigenvalues --- 1.34596 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 31 30 RFO step: Lambda=-6.56097733D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 7.47D-05 SmlDif= 1.00D-05 RMS Error= 0.1478010388D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.68143 0.18298 0.04917 0.09030 -0.00388 Iteration 1 RMS(Cart)= 0.00522287 RMS(Int)= 0.00000372 Iteration 2 RMS(Cart)= 0.00000918 RMS(Int)= 0.00000026 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000026 ITry= 1 IFail=0 DXMaxC= 2.57D-02 DCOld= 1.00D+10 DXMaxT= 1.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.13511 -0.00005 0.00019 -0.00105 -0.00086 5.13425 R2 5.13546 -0.00003 0.00012 -0.00051 -0.00040 5.13506 R3 3.79449 0.00001 0.00009 -0.00028 -0.00019 3.79429 R4 3.86595 0.00007 -0.00028 0.00068 0.00040 3.86635 R5 3.79406 0.00012 0.00020 0.00010 0.00030 3.79436 R6 3.86672 -0.00006 0.00017 -0.00042 -0.00025 3.86647 R7 2.68112 -0.00002 -0.00002 -0.00012 -0.00014 2.68099 R8 2.69107 0.00000 -0.00004 -0.00006 -0.00010 2.69096 R9 2.65383 0.00000 -0.00002 0.00006 0.00005 2.65388 R10 2.88837 0.00004 -0.00006 0.00036 0.00029 2.88866 R11 2.05655 0.00004 0.00002 0.00003 0.00004 2.05659 R12 2.62781 -0.00010 -0.00002 -0.00006 -0.00008 2.62773 R13 2.05807 0.00001 0.00004 -0.00003 0.00001 2.05808 R14 2.63419 -0.00011 -0.00005 -0.00003 -0.00009 2.63410 R15 2.05464 0.00001 0.00001 0.00001 0.00002 2.05465 R16 2.64742 0.00003 -0.00002 0.00008 0.00007 2.64749 R17 2.89293 0.00010 0.00002 0.00012 0.00013 2.89307 R18 2.06829 -0.00003 0.00000 -0.00003 -0.00003 2.06826 R19 2.91262 0.00013 0.00007 0.00024 0.00032 2.91294 R20 2.91524 -0.00004 0.00012 -0.00032 -0.00020 2.91505 R21 2.07309 -0.00006 0.00000 -0.00004 -0.00004 2.07305 R22 2.07334 0.00004 -0.00006 0.00015 0.00009 2.07343 R23 2.07481 -0.00002 -0.00001 -0.00004 -0.00005 2.07476 R24 2.07694 -0.00006 0.00002 -0.00011 -0.00009 2.07685 R25 2.07671 -0.00009 0.00000 -0.00010 -0.00010 2.07661 R26 2.07314 0.00002 -0.00007 0.00014 0.00008 2.07321 R27 2.07037 -0.00003 0.00001 -0.00005 -0.00004 2.07033 R28 2.90969 0.00016 0.00012 0.00006 0.00019 2.90988 R29 2.92076 -0.00002 0.00002 -0.00006 -0.00004 2.92073 R30 2.07315 -0.00007 0.00000 -0.00004 -0.00004 2.07311 R31 2.07437 0.00004 -0.00003 0.00010 0.00007 2.07443 R32 2.07579 -0.00003 -0.00001 -0.00005 -0.00006 2.07574 R33 2.07659 -0.00001 -0.00002 0.00001 0.00000 2.07659 R34 2.07719 -0.00003 -0.00001 -0.00001 -0.00002 2.07716 R35 2.07190 0.00001 -0.00002 0.00006 0.00005 2.07194 R36 2.70395 0.00016 -0.00005 0.00006 0.00001 2.70396 R37 2.70551 -0.00018 -0.00010 -0.00006 -0.00016 2.70535 R38 2.65656 -0.00003 0.00001 -0.00007 -0.00006 2.65650 R39 2.88568 0.00006 -0.00004 0.00008 0.00004 2.88572 R40 2.05663 0.00000 0.00003 -0.00004 -0.00001 2.05663 R41 2.62353 -0.00005 -0.00003 -0.00003 -0.00006 2.62346 R42 2.05801 0.00000 0.00003 -0.00002 0.00000 2.05801 R43 2.63664 -0.00014 -0.00005 -0.00009 -0.00014 2.63650 R44 2.05412 0.00001 0.00000 0.00003 0.00003 2.05414 R45 2.64231 0.00004 -0.00002 0.00016 0.00014 2.64244 R46 2.88603 0.00013 -0.00002 0.00036 0.00034 2.88637 R47 2.06348 -0.00005 -0.00001 -0.00007 -0.00008 2.06339 R48 2.91192 0.00000 0.00009 -0.00003 0.00006 2.91199 R49 2.91703 0.00003 0.00003 0.00002 0.00005 2.91708 R50 2.06397 -0.00017 -0.00002 -0.00002 -0.00004 2.06393 R51 2.07505 -0.00002 -0.00001 -0.00001 -0.00002 2.07503 R52 2.07693 -0.00002 -0.00002 0.00000 -0.00002 2.07691 R53 2.07486 -0.00005 0.00001 -0.00009 -0.00008 2.07478 R54 2.07572 -0.00001 -0.00002 0.00001 -0.00001 2.07571 R55 2.07410 0.00000 -0.00001 0.00002 0.00001 2.07411 R56 2.06804 0.00000 -0.00002 -0.00001 -0.00003 2.06801 R57 2.90694 0.00004 0.00007 0.00005 0.00013 2.90707 R58 2.91426 0.00005 0.00008 0.00002 0.00010 2.91436 R59 2.07140 -0.00005 0.00001 -0.00006 -0.00004 2.07136 R60 2.07407 0.00002 -0.00002 0.00006 0.00004 2.07411 R61 2.07574 -0.00005 0.00000 -0.00008 -0.00008 2.07566 R62 2.07710 -0.00001 0.00000 -0.00002 -0.00002 2.07708 R63 2.07691 -0.00004 -0.00001 -0.00003 -0.00004 2.07687 R64 2.07151 -0.00002 -0.00006 0.00009 0.00003 2.07155 R65 2.68092 0.00011 -0.00007 0.00007 0.00000 2.68093 R66 2.69079 0.00019 0.00007 0.00020 0.00027 2.69106 R67 2.65385 -0.00001 0.00004 -0.00004 0.00000 2.65385 R68 2.88896 -0.00011 -0.00005 -0.00008 -0.00013 2.88883 R69 2.05654 0.00004 0.00003 0.00002 0.00004 2.05658 R70 2.62786 -0.00013 -0.00007 -0.00008 -0.00015 2.62771 R71 2.05808 0.00001 0.00004 -0.00003 0.00000 2.05809 R72 2.63419 -0.00016 -0.00002 -0.00009 -0.00011 2.63408 R73 2.05475 -0.00001 0.00003 -0.00006 -0.00004 2.05471 R74 2.64757 -0.00003 -0.00012 0.00014 0.00002 2.64759 R75 2.89302 0.00006 -0.00009 0.00026 0.00017 2.89320 R76 2.06854 -0.00009 -0.00002 -0.00006 -0.00009 2.06845 R77 2.91271 0.00011 0.00001 0.00028 0.00029 2.91300 R78 2.91510 -0.00003 0.00008 -0.00019 -0.00011 2.91499 R79 2.07304 -0.00004 0.00000 -0.00003 -0.00003 2.07301 R80 2.07341 -0.00001 -0.00007 0.00012 0.00005 2.07346 R81 2.07477 0.00001 -0.00002 0.00003 0.00001 2.07478 R82 2.07681 -0.00001 0.00000 -0.00002 -0.00002 2.07678 R83 2.07656 -0.00003 -0.00003 0.00001 -0.00002 2.07654 R84 2.07310 0.00003 -0.00001 0.00005 0.00005 2.07314 R85 2.07042 -0.00003 0.00004 0.00001 0.00005 2.07046 R86 2.90960 0.00015 0.00004 0.00027 0.00030 2.90990 R87 2.92069 -0.00002 0.00015 -0.00016 -0.00001 2.92068 R88 2.07311 -0.00003 -0.00002 0.00000 -0.00002 2.07308 R89 2.07454 -0.00002 -0.00004 0.00003 -0.00001 2.07453 R90 2.07566 0.00002 -0.00002 0.00005 0.00003 2.07569 R91 2.07652 0.00002 -0.00003 0.00008 0.00004 2.07656 R92 2.07721 -0.00004 -0.00002 -0.00001 -0.00004 2.07717 R93 2.07213 -0.00007 -0.00001 -0.00008 -0.00008 2.07205 R94 2.70363 0.00008 0.00011 0.00010 0.00021 2.70384 R95 2.70592 -0.00013 0.00035 -0.00070 -0.00035 2.70556 R96 2.65671 -0.00008 0.00001 -0.00012 -0.00011 2.65659 R97 2.88574 0.00005 -0.00009 0.00016 0.00006 2.88580 R98 2.05668 -0.00002 0.00000 -0.00003 -0.00003 2.05665 R99 2.62344 -0.00002 -0.00014 0.00015 0.00001 2.62345 R100 2.05801 0.00000 0.00003 -0.00003 0.00000 2.05801 R101 2.63694 -0.00020 -0.00003 -0.00021 -0.00024 2.63670 R102 2.05398 0.00008 -0.00002 0.00012 0.00009 2.05407 R103 2.64187 0.00013 -0.00006 0.00035 0.00029 2.64216 R104 2.88582 0.00010 0.00005 0.00028 0.00032 2.88615 R105 2.06331 0.00005 -0.00008 0.00013 0.00005 2.06336 R106 2.91121 0.00017 0.00012 0.00029 0.00041 2.91161 R107 2.91716 0.00005 -0.00016 0.00025 0.00009 2.91725 R108 2.06387 -0.00007 0.00002 -0.00005 -0.00003 2.06383 R109 2.07515 -0.00004 -0.00003 -0.00003 -0.00006 2.07509 R110 2.07688 0.00000 -0.00002 0.00003 0.00001 2.07689 R111 2.07468 0.00000 -0.00001 0.00004 0.00003 2.07471 R112 2.07572 -0.00002 -0.00002 0.00000 -0.00002 2.07571 R113 2.07420 -0.00004 0.00000 -0.00005 -0.00004 2.07415 R114 2.06794 0.00000 0.00002 -0.00006 -0.00005 2.06789 R115 2.90651 0.00014 -0.00008 0.00052 0.00044 2.90694 R116 2.91484 -0.00009 0.00012 -0.00032 -0.00020 2.91464 R117 2.07156 -0.00014 0.00001 -0.00015 -0.00014 2.07142 R118 2.07407 0.00001 -0.00003 0.00006 0.00003 2.07410 R119 2.07571 -0.00001 0.00001 -0.00004 -0.00003 2.07568 R120 2.07711 -0.00002 0.00000 -0.00003 -0.00004 2.07708 R121 2.07692 -0.00004 -0.00001 -0.00004 -0.00005 2.07688 R122 2.07133 0.00003 -0.00007 0.00016 0.00009 2.07142 A1 1.52215 -0.00044 -0.00004 -0.00205 -0.00209 1.52006 A2 1.93630 0.00010 0.00012 -0.00007 0.00005 1.93635 A3 1.25312 0.00005 0.00041 0.00026 0.00067 1.25379 A4 1.82966 0.00018 -0.00009 -0.00001 -0.00010 1.82956 A5 1.93559 0.00005 -0.00028 0.00012 -0.00017 1.93542 A6 1.25215 0.00028 -0.00103 0.00163 0.00059 1.25275 A7 1.83031 -0.00017 0.00027 -0.00034 -0.00007 1.83024 A8 2.12297 0.00015 -0.00002 0.00026 0.00025 2.12322 A9 2.06299 -0.00010 0.00005 -0.00035 -0.00030 2.06268 A10 2.08911 -0.00006 -0.00002 0.00010 0.00008 2.08919 A11 2.07655 0.00000 0.00000 -0.00010 -0.00009 2.07646 A12 2.16285 0.00021 -0.00014 0.00035 0.00021 2.16306 A13 2.04351 -0.00022 0.00015 -0.00024 -0.00009 2.04342 A14 2.07901 -0.00005 0.00005 -0.00011 -0.00006 2.07895 A15 2.11878 0.00004 -0.00002 0.00008 0.00006 2.11884 A16 2.08539 0.00001 -0.00003 0.00003 0.00000 2.08539 A17 2.10003 0.00001 0.00001 0.00000 0.00001 2.10004 A18 2.08458 -0.00002 0.00000 -0.00002 -0.00002 2.08455 A19 2.09844 0.00001 -0.00001 0.00002 0.00002 2.09846 A20 2.07933 -0.00003 -0.00003 -0.00008 -0.00010 2.07923 A21 2.11770 0.00002 0.00002 -0.00003 -0.00001 2.11770 A22 2.08615 0.00001 0.00001 0.00010 0.00011 2.08626 A23 2.07704 0.00001 -0.00002 -0.00001 -0.00003 2.07701 A24 2.13185 -0.00007 -0.00016 -0.00016 -0.00033 2.13153 A25 2.07218 0.00006 0.00016 0.00021 0.00037 2.07255 A26 1.89916 0.00005 -0.00012 0.00010 -0.00002 1.89914 A27 1.97140 -0.00015 0.00005 -0.00049 -0.00044 1.97096 A28 1.93539 0.00004 0.00008 0.00021 0.00029 1.93568 A29 1.84621 0.00007 0.00017 -0.00009 0.00008 1.84629 A30 1.88497 -0.00010 0.00007 -0.00062 -0.00055 1.88442 A31 1.92253 0.00009 -0.00024 0.00084 0.00060 1.92312 A32 1.93639 0.00007 0.00019 -0.00020 -0.00001 1.93638 A33 1.90634 0.00007 -0.00001 0.00043 0.00043 1.90676 A34 1.94890 -0.00014 -0.00020 -0.00018 -0.00038 1.94852 A35 1.89433 -0.00004 0.00017 -0.00028 -0.00011 1.89422 A36 1.88941 0.00001 -0.00006 -0.00003 -0.00009 1.88932 A37 1.88706 0.00003 -0.00009 0.00026 0.00017 1.88723 A38 1.92097 0.00005 -0.00015 0.00054 0.00039 1.92136 A39 1.92584 0.00003 0.00006 -0.00005 0.00001 1.92584 A40 1.94564 -0.00003 0.00001 -0.00018 -0.00017 1.94548 A41 1.89509 -0.00004 0.00002 -0.00018 -0.00016 1.89493 A42 1.88337 0.00001 0.00006 0.00001 0.00007 1.88344 A43 1.89160 -0.00002 0.00001 -0.00015 -0.00014 1.89146 A44 1.89346 -0.00002 -0.00001 -0.00051 -0.00052 1.89294 A45 2.01042 0.00010 0.00009 0.00014 0.00023 2.01064 A46 1.90321 -0.00008 -0.00022 0.00033 0.00011 1.90332 A47 1.85738 0.00000 0.00022 -0.00039 -0.00018 1.85720 A48 1.88492 0.00001 -0.00005 0.00001 -0.00004 1.88488 A49 1.91037 -0.00001 -0.00004 0.00040 0.00036 1.91073 A50 1.95512 0.00005 0.00008 -0.00031 -0.00022 1.95489 A51 1.90362 0.00001 0.00002 -0.00002 0.00001 1.90362 A52 1.94864 0.00000 -0.00024 0.00055 0.00031 1.94896 A53 1.88982 -0.00003 0.00006 -0.00010 -0.00003 1.88979 A54 1.88951 -0.00002 -0.00007 0.00013 0.00005 1.88956 A55 1.87454 -0.00001 0.00016 -0.00027 -0.00012 1.87443 A56 1.91561 -0.00001 -0.00011 0.00016 0.00005 1.91566 A57 1.92891 0.00001 0.00004 -0.00010 -0.00005 1.92886 A58 1.93794 0.00002 -0.00010 0.00029 0.00019 1.93814 A59 1.89279 0.00000 0.00007 -0.00011 -0.00004 1.89275 A60 1.89302 0.00000 0.00010 -0.00020 -0.00010 1.89292 A61 1.89455 -0.00001 0.00001 -0.00006 -0.00005 1.89450 A62 2.19369 0.00053 -0.00009 0.00022 0.00013 2.19382 A63 2.01316 -0.00052 0.00000 -0.00009 -0.00008 2.01307 A64 2.07576 -0.00002 0.00004 -0.00010 -0.00006 2.07570 A65 2.07735 -0.00009 -0.00001 0.00001 0.00001 2.07736 A66 2.17215 0.00027 -0.00003 0.00014 0.00011 2.17226 A67 2.03368 -0.00019 0.00004 -0.00016 -0.00012 2.03356 A68 2.07135 -0.00001 0.00001 0.00008 0.00009 2.07144 A69 2.12334 0.00006 -0.00004 0.00009 0.00005 2.12339 A70 2.08846 -0.00005 0.00003 -0.00017 -0.00014 2.08832 A71 2.10069 -0.00001 0.00000 -0.00001 -0.00001 2.10068 A72 2.08436 0.00000 0.00002 -0.00009 -0.00007 2.08429 A73 2.09808 0.00001 -0.00003 0.00010 0.00008 2.09815 A74 2.08185 -0.00001 -0.00005 -0.00007 -0.00013 2.08172 A75 2.11951 -0.00002 0.00001 0.00003 0.00004 2.11955 A76 2.08180 0.00003 0.00005 0.00004 0.00009 2.08189 A77 2.08426 0.00006 -0.00003 0.00002 -0.00001 2.08425 A78 2.13489 -0.00019 -0.00017 0.00029 0.00012 2.13501 A79 2.06192 0.00014 0.00022 -0.00028 -0.00006 2.06186 A80 1.89399 -0.00002 0.00005 -0.00024 -0.00019 1.89380 A81 1.93900 0.00012 -0.00007 0.00020 0.00013 1.93913 A82 1.96321 -0.00005 0.00009 -0.00012 -0.00002 1.96319 A83 1.87607 0.00002 -0.00007 0.00016 0.00008 1.87616 A84 1.87777 0.00002 -0.00003 -0.00011 -0.00014 1.87763 A85 1.91065 -0.00009 0.00003 0.00010 0.00013 1.91078 A86 1.93954 0.00005 -0.00001 0.00012 0.00011 1.93965 A87 1.92078 0.00002 0.00003 0.00002 0.00004 1.92083 A88 1.92421 -0.00008 -0.00009 -0.00014 -0.00023 1.92398 A89 1.88762 -0.00002 0.00000 0.00001 0.00002 1.88764 A90 1.89701 0.00002 -0.00003 0.00012 0.00009 1.89710 A91 1.89362 0.00002 0.00011 -0.00014 -0.00002 1.89360 A92 1.94340 -0.00002 -0.00004 0.00006 0.00002 1.94342 A93 1.91134 -0.00001 0.00001 -0.00008 -0.00007 1.91127 A94 1.94425 -0.00001 -0.00005 0.00006 0.00001 1.94426 A95 1.88164 0.00001 0.00001 0.00001 0.00002 1.88166 A96 1.88818 0.00002 0.00005 -0.00001 0.00004 1.88822 A97 1.89326 0.00001 0.00002 -0.00005 -0.00002 1.89324 A98 1.88831 0.00001 -0.00005 0.00010 0.00006 1.88837 A99 1.99356 0.00003 0.00002 -0.00008 -0.00006 1.99350 A100 1.91022 -0.00005 0.00008 -0.00016 -0.00008 1.91014 A101 1.85314 -0.00003 0.00000 -0.00006 -0.00006 1.85309 A102 1.87392 0.00000 0.00012 -0.00029 -0.00018 1.87374 A103 1.93949 0.00004 -0.00017 0.00046 0.00030 1.93979 A104 1.94273 -0.00001 -0.00001 0.00003 0.00001 1.94274 A105 1.90491 0.00004 0.00003 0.00012 0.00015 1.90506 A106 1.95629 -0.00001 -0.00021 0.00029 0.00008 1.95637 A107 1.88812 -0.00001 0.00010 -0.00010 0.00000 1.88812 A108 1.89088 0.00001 0.00008 -0.00020 -0.00012 1.89077 A109 1.87864 -0.00002 0.00003 -0.00016 -0.00013 1.87851 A110 1.92480 0.00000 -0.00017 0.00034 0.00017 1.92497 A111 1.92625 0.00000 0.00000 -0.00001 -0.00001 1.92624 A112 1.93095 0.00003 0.00014 -0.00014 0.00000 1.93095 A113 1.89319 0.00000 0.00003 -0.00004 0.00000 1.89319 A114 1.89458 0.00000 0.00008 -0.00014 -0.00006 1.89451 A115 1.89315 -0.00002 -0.00007 -0.00003 -0.00010 1.89306 A116 2.12335 0.00016 0.00018 -0.00075 -0.00057 2.12278 A117 2.06210 0.00002 -0.00007 0.00093 0.00086 2.06296 A118 2.08933 -0.00018 -0.00005 -0.00013 -0.00018 2.08915 A119 2.07644 0.00003 -0.00004 0.00015 0.00011 2.07655 A120 2.16293 0.00031 0.00003 0.00023 0.00026 2.16319 A121 2.04358 -0.00034 0.00001 -0.00038 -0.00037 2.04321 A122 2.07901 -0.00006 0.00001 -0.00013 -0.00012 2.07889 A123 2.11880 0.00007 0.00003 -0.00002 0.00001 2.11881 A124 2.08537 -0.00001 -0.00004 0.00015 0.00011 2.08548 A125 2.09983 0.00003 0.00002 0.00010 0.00012 2.09995 A126 2.08463 -0.00002 -0.00001 -0.00007 -0.00008 2.08455 A127 2.09860 -0.00001 -0.00001 -0.00003 -0.00005 2.09855 A128 2.07953 -0.00004 0.00003 -0.00025 -0.00022 2.07931 A129 2.11755 0.00007 -0.00002 0.00020 0.00018 2.11773 A130 2.08611 -0.00002 0.00000 0.00005 0.00004 2.08615 A131 2.07708 0.00003 0.00005 -0.00017 -0.00012 2.07695 A132 2.13167 0.00015 -0.00006 0.00019 0.00014 2.13180 A133 2.07235 -0.00018 0.00000 -0.00005 -0.00005 2.07230 A134 1.89906 0.00006 0.00013 -0.00002 0.00012 1.89917 A135 1.97148 -0.00014 -0.00022 -0.00034 -0.00055 1.97093 A136 1.93553 0.00000 -0.00004 0.00022 0.00017 1.93570 A137 1.84641 0.00004 0.00018 -0.00013 0.00005 1.84646 A138 1.88506 -0.00006 -0.00006 -0.00012 -0.00018 1.88488 A139 1.92213 0.00010 0.00003 0.00037 0.00039 1.92252 A140 1.93657 0.00006 -0.00004 0.00017 0.00013 1.93669 A141 1.90652 0.00002 0.00001 0.00021 0.00022 1.90674 A142 1.94880 -0.00013 -0.00015 -0.00034 -0.00050 1.94831 A143 1.89443 -0.00002 0.00009 -0.00016 -0.00007 1.89436 A144 1.88917 0.00002 0.00002 0.00000 0.00002 1.88919 A145 1.88692 0.00005 0.00008 0.00014 0.00022 1.88713 A146 1.92106 0.00002 0.00006 0.00003 0.00008 1.92115 A147 1.92607 0.00000 -0.00010 0.00011 0.00001 1.92607 A148 1.94604 -0.00005 -0.00009 -0.00010 -0.00019 1.94585 A149 1.89474 0.00000 0.00005 -0.00006 -0.00001 1.89473 A150 1.88360 0.00001 0.00008 -0.00017 -0.00009 1.88351 A151 1.89096 0.00003 0.00002 0.00019 0.00021 1.89118 A152 1.89284 0.00002 -0.00012 0.00032 0.00020 1.89303 A153 2.01046 -0.00002 0.00001 -0.00005 -0.00004 2.01041 A154 1.90345 -0.00002 -0.00016 0.00008 -0.00008 1.90338 A155 1.85698 0.00002 0.00034 -0.00013 0.00021 1.85720 A156 1.88523 -0.00001 0.00011 0.00004 0.00015 1.88538 A157 1.91078 0.00000 -0.00015 -0.00025 -0.00041 1.91037 A158 1.95458 0.00005 0.00021 -0.00007 0.00014 1.95472 A159 1.90378 -0.00001 -0.00012 0.00020 0.00008 1.90385 A160 1.94912 -0.00004 -0.00025 0.00009 -0.00016 1.94896 A161 1.88974 -0.00001 0.00009 -0.00005 0.00004 1.88978 A162 1.88964 -0.00002 -0.00006 -0.00010 -0.00016 1.88948 A163 1.87438 0.00003 0.00015 -0.00007 0.00008 1.87446 A164 1.91522 0.00004 -0.00008 0.00017 0.00009 1.91531 A165 1.92923 -0.00004 -0.00002 -0.00019 -0.00021 1.92902 A166 1.93831 -0.00001 -0.00004 0.00026 0.00022 1.93853 A167 1.89270 0.00000 0.00008 -0.00011 -0.00003 1.89267 A168 1.89299 -0.00001 0.00008 -0.00018 -0.00010 1.89289 A169 1.89438 0.00002 -0.00002 0.00004 0.00002 1.89440 A170 2.19427 0.00006 0.00000 -0.00019 -0.00019 2.19408 A171 2.01259 -0.00005 0.00010 0.00007 0.00017 2.01276 A172 2.07583 -0.00001 -0.00016 0.00014 -0.00002 2.07581 A173 2.07722 -0.00002 0.00014 -0.00007 0.00006 2.07729 A174 2.17245 0.00005 -0.00026 0.00017 -0.00009 2.17237 A175 2.03351 -0.00003 0.00012 -0.00010 0.00002 2.03353 A176 2.07125 0.00001 0.00003 0.00003 0.00006 2.07132 A177 2.12330 0.00004 -0.00003 0.00004 0.00001 2.12331 A178 2.08860 -0.00005 0.00000 -0.00007 -0.00007 2.08852 A179 2.10076 -0.00001 0.00000 -0.00003 -0.00003 2.10073 A180 2.08455 -0.00002 0.00003 -0.00014 -0.00012 2.08444 A181 2.09781 0.00003 -0.00003 0.00017 0.00014 2.09795 A182 2.08168 0.00002 -0.00017 0.00020 0.00003 2.08171 A183 2.11922 0.00004 0.00011 0.00009 0.00019 2.11942 A184 2.08225 -0.00006 0.00007 -0.00029 -0.00022 2.08202 A185 2.08443 -0.00003 -0.00004 -0.00009 -0.00013 2.08430 A186 2.13354 0.00030 -0.00020 0.00117 0.00097 2.13451 A187 2.06307 -0.00027 0.00027 -0.00113 -0.00086 2.06221 A188 1.89371 -0.00002 -0.00015 0.00037 0.00022 1.89393 A189 1.94035 0.00001 -0.00051 -0.00005 -0.00057 1.93978 A190 1.96221 0.00004 0.00040 0.00000 0.00039 1.96260 A191 1.87558 0.00005 0.00002 0.00019 0.00021 1.87579 A192 1.87781 0.00000 -0.00005 0.00005 0.00000 1.87781 A193 1.91100 -0.00009 0.00029 -0.00053 -0.00024 1.91076 A194 1.93942 0.00007 -0.00020 0.00040 0.00020 1.93962 A195 1.92086 -0.00001 -0.00003 0.00011 0.00008 1.92094 A196 1.92422 -0.00004 0.00002 -0.00025 -0.00023 1.92399 A197 1.88736 -0.00001 0.00009 0.00000 0.00010 1.88746 A198 1.89743 -0.00002 -0.00005 -0.00011 -0.00016 1.89728 A199 1.89349 0.00001 0.00017 -0.00016 0.00001 1.89350 A200 1.94296 0.00000 0.00024 -0.00021 0.00003 1.94299 A201 1.91176 -0.00006 -0.00007 -0.00023 -0.00030 1.91146 A202 1.94398 0.00005 -0.00026 0.00060 0.00034 1.94432 A203 1.88176 0.00002 0.00006 -0.00014 -0.00008 1.88168 A204 1.88824 -0.00001 0.00001 0.00009 0.00010 1.88834 A205 1.89338 0.00000 0.00004 -0.00014 -0.00010 1.89328 A206 1.88871 0.00004 0.00006 0.00004 0.00010 1.88881 A207 1.99383 -0.00001 0.00027 -0.00040 -0.00013 1.99370 A208 1.91026 -0.00008 -0.00027 0.00003 -0.00024 1.91002 A209 1.85301 0.00000 -0.00017 0.00068 0.00051 1.85352 A210 1.87398 -0.00002 0.00026 -0.00070 -0.00045 1.87353 A211 1.93886 0.00007 -0.00012 0.00032 0.00020 1.93906 A212 1.94282 0.00001 -0.00017 0.00031 0.00014 1.94296 A213 1.90509 0.00003 -0.00006 0.00027 0.00021 1.90530 A214 1.95574 0.00002 -0.00003 0.00008 0.00005 1.95579 A215 1.88812 -0.00002 0.00009 -0.00020 -0.00011 1.88802 A216 1.89120 -0.00003 0.00014 -0.00035 -0.00020 1.89100 A217 1.87861 -0.00002 0.00004 -0.00015 -0.00011 1.87850 A218 1.92399 0.00010 -0.00016 0.00068 0.00052 1.92451 A219 1.92600 -0.00001 0.00006 -0.00007 -0.00001 1.92599 A220 1.93200 -0.00010 0.00005 -0.00058 -0.00053 1.93147 A221 1.89335 -0.00003 0.00002 -0.00002 0.00000 1.89335 A222 1.89510 -0.00002 0.00011 -0.00034 -0.00024 1.89486 A223 1.89249 0.00005 -0.00008 0.00033 0.00025 1.89274 D1 -2.75505 -0.00036 -0.00058 -0.00032 -0.00090 -2.75595 D2 1.79393 -0.00056 -0.00058 -0.00042 -0.00100 1.79293 D3 -2.75331 -0.00040 0.00043 -0.00264 -0.00221 -2.75552 D4 1.79507 -0.00029 0.00039 -0.00277 -0.00237 1.79270 D5 0.84557 -0.00030 0.00049 -0.00159 -0.00110 0.84447 D6 -2.43313 -0.00033 0.00063 -0.00150 -0.00087 -2.43400 D7 2.16921 -0.00017 0.00093 -0.00132 -0.00039 2.16882 D8 -1.10949 -0.00020 0.00107 -0.00123 -0.00016 -1.10965 D9 1.31330 -0.00011 -0.00115 0.00082 -0.00033 1.31296 D10 -1.79124 0.00000 0.00032 -0.00031 0.00001 -1.79123 D11 -0.56444 -0.00017 -0.00137 0.00084 -0.00053 -0.56497 D12 2.61421 -0.00007 0.00010 -0.00029 -0.00019 2.61402 D13 0.84551 -0.00025 -0.00064 -0.00035 -0.00099 0.84452 D14 -2.43553 -0.00023 -0.00018 0.00012 -0.00006 -2.43559 D15 2.16819 0.00001 -0.00172 0.00133 -0.00039 2.16780 D16 -1.11284 0.00003 -0.00126 0.00179 0.00053 -1.11231 D17 1.31746 0.00004 -0.00071 -0.00173 -0.00244 1.31503 D18 -1.78966 0.00005 0.00110 -0.00232 -0.00122 -1.79088 D19 -0.55918 -0.00011 -0.00015 -0.00223 -0.00238 -0.56156 D20 2.61688 -0.00010 0.00166 -0.00282 -0.00116 2.61572 D21 3.07917 0.00003 0.00080 -0.00020 0.00060 3.07977 D22 -0.08854 0.00004 0.00143 0.00032 0.00175 -0.08679 D23 0.07669 0.00006 0.00065 -0.00025 0.00040 0.07709 D24 -3.09101 0.00007 0.00128 0.00027 0.00155 -3.08946 D25 -3.07311 -0.00001 -0.00063 0.00060 -0.00003 -3.07314 D26 -0.00211 -0.00007 -0.00103 0.00123 0.00021 -0.00191 D27 -0.06588 -0.00002 -0.00049 0.00070 0.00021 -0.06567 D28 3.00511 -0.00008 -0.00089 0.00133 0.00044 3.00556 D29 3.11000 -0.00001 0.00003 -0.00023 -0.00020 3.10980 D30 -0.03357 -0.00006 -0.00036 -0.00039 -0.00076 -0.03432 D31 -0.00726 -0.00003 -0.00055 -0.00073 -0.00127 -0.00853 D32 3.13236 -0.00007 -0.00094 -0.00089 -0.00183 3.13053 D33 0.24445 0.00006 0.00147 0.00031 0.00178 0.24623 D34 2.28906 0.00009 0.00163 -0.00003 0.00160 2.29067 D35 -1.82640 0.00013 0.00141 0.00088 0.00229 -1.82411 D36 -2.92280 0.00007 0.00208 0.00083 0.00291 -2.91989 D37 -0.87819 0.00010 0.00224 0.00049 0.00273 -0.87545 D38 1.28954 0.00014 0.00202 0.00139 0.00342 1.29296 D39 3.13844 0.00003 0.00001 0.00033 0.00033 3.13877 D40 -0.02084 0.00001 -0.00009 0.00058 0.00049 -0.02035 D41 -0.00513 -0.00002 -0.00039 0.00016 -0.00023 -0.00536 D42 3.11877 -0.00003 -0.00048 0.00041 -0.00007 3.11870 D43 -3.11131 0.00002 0.00007 0.00003 0.00010 -3.11122 D44 0.03215 0.00002 0.00026 -0.00010 0.00015 0.03231 D45 0.01261 0.00001 -0.00003 0.00028 0.00025 0.01286 D46 -3.12711 0.00001 0.00016 0.00014 0.00031 -3.12680 D47 0.01129 -0.00002 0.00004 -0.00053 -0.00050 0.01080 D48 -3.06214 0.00004 0.00043 -0.00113 -0.00069 -3.06284 D49 -3.12842 -0.00002 0.00023 -0.00067 -0.00044 -3.12886 D50 0.08133 0.00005 0.00062 -0.00126 -0.00064 0.08069 D51 0.59845 0.00004 0.00095 -0.00071 0.00024 0.59869 D52 2.67746 0.00009 0.00128 -0.00149 -0.00021 2.67725 D53 -1.45044 0.00008 0.00113 -0.00061 0.00051 -1.44993 D54 -2.61355 -0.00002 0.00055 -0.00009 0.00046 -2.61309 D55 -0.53453 0.00003 0.00088 -0.00088 0.00001 -0.53453 D56 1.62075 0.00002 0.00073 0.00001 0.00073 1.62148 D57 -0.95152 0.00003 -0.00061 0.00284 0.00224 -0.94929 D58 -3.03902 -0.00001 -0.00094 0.00304 0.00210 -3.03692 D59 1.15790 -0.00001 -0.00069 0.00255 0.00186 1.15976 D60 1.12406 0.00005 -0.00062 0.00264 0.00202 1.12608 D61 -0.96344 0.00001 -0.00095 0.00283 0.00189 -0.96155 D62 -3.04970 0.00001 -0.00070 0.00235 0.00164 -3.04806 D63 -3.12628 0.00001 -0.00056 0.00228 0.00172 -3.12456 D64 1.06941 -0.00002 -0.00089 0.00247 0.00158 1.07099 D65 -1.01685 -0.00003 -0.00065 0.00198 0.00134 -1.01552 D66 -1.12869 0.00004 -0.00014 0.00201 0.00187 -1.12682 D67 3.06333 0.00004 -0.00010 0.00192 0.00182 3.06516 D68 0.96052 0.00007 -0.00016 0.00226 0.00210 0.96263 D69 3.07509 0.00002 -0.00008 0.00214 0.00206 3.07715 D70 0.98393 0.00002 -0.00004 0.00205 0.00201 0.98594 D71 -1.11888 0.00004 -0.00010 0.00239 0.00229 -1.11659 D72 1.06662 -0.00005 -0.00019 0.00215 0.00196 1.06857 D73 -1.02455 -0.00005 -0.00016 0.00206 0.00191 -1.02264 D74 -3.12736 -0.00003 -0.00021 0.00240 0.00219 -3.12517 D75 -0.91851 -0.00003 -0.00019 0.00062 0.00042 -0.91809 D76 -3.01033 -0.00003 -0.00034 0.00094 0.00060 -3.00973 D77 1.20403 -0.00003 -0.00040 0.00096 0.00056 1.20459 D78 1.18040 0.00001 0.00001 -0.00023 -0.00022 1.18019 D79 -0.91142 0.00001 -0.00013 0.00010 -0.00004 -0.91146 D80 -2.98024 0.00001 -0.00020 0.00011 -0.00008 -2.98032 D81 -3.07000 0.00002 0.00006 -0.00023 -0.00017 -3.07017 D82 1.12136 0.00002 -0.00009 0.00010 0.00001 1.12137 D83 -0.94745 0.00002 -0.00015 0.00011 -0.00004 -0.94750 D84 -1.10753 -0.00004 0.00035 -0.00022 0.00012 -1.10740 D85 3.08881 -0.00004 0.00031 -0.00013 0.00018 3.08899 D86 0.98530 -0.00004 0.00033 -0.00018 0.00015 0.98546 D87 3.12137 0.00003 0.00050 0.00020 0.00070 3.12207 D88 1.03452 0.00003 0.00046 0.00029 0.00076 1.03528 D89 -1.06898 0.00002 0.00049 0.00024 0.00073 -1.06825 D90 1.10610 0.00003 0.00029 0.00045 0.00074 1.10684 D91 -0.98075 0.00003 0.00025 0.00055 0.00079 -0.97995 D92 -3.08425 0.00002 0.00027 0.00049 0.00077 -3.08349 D93 3.11432 0.00007 0.00139 -0.00171 -0.00032 3.11400 D94 -0.02219 0.00000 0.00163 -0.00240 -0.00077 -0.02296 D95 -0.06554 -0.00005 -0.00013 -0.00055 -0.00068 -0.06621 D96 3.08114 -0.00011 0.00011 -0.00123 -0.00112 3.08002 D97 -3.12304 -0.00002 -0.00083 0.00130 0.00047 -3.12257 D98 -0.05261 0.00001 -0.00044 0.00181 0.00137 -0.05124 D99 0.05294 0.00006 0.00053 0.00025 0.00078 0.05372 D100 3.12337 0.00009 0.00093 0.00076 0.00168 3.12506 D101 -3.11594 0.00000 0.00000 0.00024 0.00024 -3.11570 D102 0.03458 0.00000 -0.00029 0.00036 0.00007 0.03465 D103 0.02097 0.00007 -0.00023 0.00087 0.00065 0.02161 D104 -3.11170 0.00006 -0.00052 0.00100 0.00048 -3.11122 D105 -0.13097 0.00008 0.00069 0.00116 0.00185 -0.12912 D106 1.92794 0.00017 0.00059 0.00133 0.00191 1.92985 D107 -2.20643 0.00010 0.00063 0.00152 0.00216 -2.20427 D108 3.01559 0.00002 0.00093 0.00049 0.00142 3.01701 D109 -1.20869 0.00010 0.00083 0.00066 0.00148 -1.20721 D110 0.94013 0.00004 0.00087 0.00085 0.00173 0.94186 D111 3.13981 -0.00001 0.00016 -0.00037 -0.00021 3.13960 D112 0.01035 0.00004 0.00030 0.00014 0.00044 0.01079 D113 0.00723 -0.00001 -0.00013 -0.00024 -0.00038 0.00686 D114 -3.12223 0.00003 0.00001 0.00026 0.00027 -3.12196 D115 3.12594 -0.00004 -0.00053 0.00012 -0.00041 3.12553 D116 -0.02379 -0.00002 0.00013 -0.00046 -0.00033 -0.02412 D117 -0.00354 0.00000 -0.00039 0.00063 0.00024 -0.00330 D118 3.12991 0.00002 0.00027 0.00005 0.00032 3.13023 D119 -0.00836 -0.00003 -0.00054 0.00026 -0.00029 -0.00864 D120 -3.08176 -0.00004 -0.00090 -0.00026 -0.00116 -3.08292 D121 3.12509 -0.00001 0.00011 -0.00032 -0.00021 3.12489 D122 0.05169 -0.00002 -0.00025 -0.00083 -0.00108 0.05061 D123 0.44845 -0.00002 -0.00007 -0.00115 -0.00123 0.44723 D124 2.50790 -0.00004 -0.00009 -0.00121 -0.00129 2.50661 D125 -1.58827 -0.00001 -0.00023 -0.00078 -0.00101 -1.58928 D126 -2.76343 0.00000 0.00031 -0.00064 -0.00033 -2.76376 D127 -0.70398 -0.00001 0.00029 -0.00069 -0.00040 -0.70438 D128 1.48304 0.00002 0.00015 -0.00026 -0.00011 1.48292 D129 -0.99884 -0.00003 -0.00034 0.00110 0.00076 -0.99808 D130 -3.08932 -0.00004 -0.00036 0.00099 0.00064 -3.08868 D131 1.10567 -0.00003 -0.00045 0.00124 0.00079 1.10646 D132 1.07089 0.00003 -0.00037 0.00102 0.00065 1.07155 D133 -1.01958 0.00002 -0.00038 0.00092 0.00053 -1.01905 D134 -3.10778 0.00003 -0.00048 0.00116 0.00068 -3.10710 D135 3.10561 0.00002 -0.00043 0.00103 0.00060 3.10622 D136 1.01514 0.00001 -0.00044 0.00093 0.00049 1.01562 D137 -1.07306 0.00002 -0.00054 0.00118 0.00064 -1.07242 D138 -1.15357 -0.00004 -0.00036 -0.00049 -0.00085 -1.15442 D139 3.05029 -0.00004 -0.00035 -0.00049 -0.00084 3.04944 D140 0.95595 -0.00004 -0.00036 -0.00042 -0.00078 0.95517 D141 3.04470 0.00000 -0.00046 -0.00006 -0.00051 3.04418 D142 0.96536 0.00000 -0.00045 -0.00006 -0.00051 0.96485 D143 -1.12898 0.00000 -0.00046 0.00002 -0.00044 -1.12942 D144 1.01105 0.00000 -0.00037 -0.00024 -0.00061 1.01044 D145 -1.06829 0.00001 -0.00036 -0.00023 -0.00060 -1.06889 D146 3.12056 0.00001 -0.00037 -0.00016 -0.00053 3.12003 D147 -0.92031 0.00000 0.00029 0.00098 0.00127 -0.91904 D148 -3.00312 -0.00001 0.00016 0.00101 0.00117 -3.00195 D149 1.20061 -0.00001 0.00024 0.00095 0.00119 1.20179 D150 1.15911 0.00001 0.00025 0.00102 0.00127 1.16038 D151 -0.92370 0.00000 0.00012 0.00105 0.00117 -0.92253 D152 -3.00316 0.00001 0.00019 0.00099 0.00119 -3.00197 D153 -3.09179 0.00001 0.00030 0.00088 0.00118 -3.09061 D154 1.10858 0.00000 0.00017 0.00091 0.00108 1.10966 D155 -0.97087 0.00001 0.00025 0.00085 0.00110 -0.96978 D156 -1.08654 -0.00002 0.00078 -0.00227 -0.00148 -1.08802 D157 3.10514 -0.00002 0.00086 -0.00244 -0.00158 3.10356 D158 1.00972 -0.00001 0.00086 -0.00231 -0.00145 1.00826 D159 -3.13233 -0.00001 0.00073 -0.00214 -0.00141 -3.13375 D160 1.05934 -0.00002 0.00080 -0.00232 -0.00151 1.05783 D161 -1.03608 0.00000 0.00080 -0.00219 -0.00138 -1.03746 D162 1.13136 0.00001 0.00075 -0.00215 -0.00140 1.12996 D163 -0.96015 0.00000 0.00082 -0.00232 -0.00150 -0.96165 D164 -3.05557 0.00002 0.00082 -0.00219 -0.00137 -3.05694 D165 3.07609 0.00006 0.00106 0.00104 0.00210 3.07820 D166 -0.08960 0.00005 0.00132 0.00105 0.00238 -0.08723 D167 0.07607 0.00003 0.00060 0.00049 0.00109 0.07716 D168 -3.08962 0.00002 0.00086 0.00050 0.00136 -3.08826 D169 -3.06960 -0.00006 -0.00109 -0.00104 -0.00213 -3.07173 D170 0.00152 -0.00009 -0.00127 -0.00143 -0.00270 -0.00118 D171 -0.06465 -0.00002 -0.00062 -0.00064 -0.00126 -0.06591 D172 3.00648 -0.00005 -0.00080 -0.00103 -0.00183 3.00465 D173 3.11021 -0.00001 0.00010 -0.00031 -0.00021 3.11000 D174 -0.03412 -0.00003 -0.00017 -0.00001 -0.00018 -0.03430 D175 -0.00892 0.00000 -0.00014 -0.00033 -0.00047 -0.00939 D176 3.12993 -0.00002 -0.00041 -0.00003 -0.00044 3.12950 D177 0.24664 0.00004 -0.00028 -0.00142 -0.00170 0.24494 D178 2.29148 0.00004 -0.00010 -0.00179 -0.00189 2.28958 D179 -1.82434 0.00008 -0.00026 -0.00139 -0.00165 -1.82599 D180 -2.91864 0.00003 -0.00003 -0.00140 -0.00143 -2.92007 D181 -0.87380 0.00004 0.00015 -0.00177 -0.00162 -0.87542 D182 1.29357 0.00007 -0.00001 -0.00138 -0.00138 1.29219 D183 3.13912 0.00001 -0.00026 0.00017 -0.00010 3.13902 D184 -0.01974 -0.00001 -0.00025 -0.00031 -0.00056 -0.02030 D185 -0.00523 -0.00001 -0.00053 0.00047 -0.00006 -0.00529 D186 3.11910 -0.00003 -0.00052 0.00000 -0.00053 3.11858 D187 -3.11114 0.00000 0.00013 0.00041 0.00054 -3.11060 D188 0.03170 0.00002 0.00023 0.00014 0.00037 0.03207 D189 0.01320 -0.00001 0.00014 -0.00006 0.00008 0.01329 D190 -3.12714 0.00000 0.00024 -0.00033 -0.00009 -3.12723 D191 0.01058 0.00000 0.00021 0.00033 0.00054 0.01112 D192 -3.06296 0.00001 0.00038 0.00070 0.00108 -3.06188 D193 -3.12976 0.00001 0.00031 0.00006 0.00037 -3.12939 D194 0.07989 0.00003 0.00048 0.00043 0.00091 0.08080 D195 0.59750 0.00000 0.00249 -0.00212 0.00037 0.59787 D196 2.67559 0.00003 0.00284 -0.00209 0.00075 2.67634 D197 -1.45155 0.00001 0.00252 -0.00240 0.00012 -1.45143 D198 -2.61438 -0.00002 0.00231 -0.00252 -0.00020 -2.61458 D199 -0.53629 0.00002 0.00266 -0.00248 0.00018 -0.53611 D200 1.61976 -0.00001 0.00234 -0.00279 -0.00045 1.61931 D201 -0.94577 0.00000 -0.00110 0.00007 -0.00102 -0.94679 D202 -3.03362 -0.00003 -0.00120 0.00004 -0.00115 -3.03478 D203 1.16342 -0.00003 -0.00121 -0.00005 -0.00125 1.16216 D204 1.12986 0.00002 -0.00094 -0.00022 -0.00116 1.12870 D205 -0.95799 -0.00001 -0.00104 -0.00025 -0.00129 -0.95928 D206 -3.04414 0.00000 -0.00105 -0.00034 -0.00139 -3.04553 D207 -3.12046 0.00002 -0.00090 -0.00024 -0.00115 -3.12161 D208 1.07487 -0.00001 -0.00100 -0.00028 -0.00128 1.07360 D209 -1.01127 -0.00001 -0.00101 -0.00036 -0.00138 -1.01265 D210 -1.12391 0.00005 -0.00045 -0.00037 -0.00082 -1.12473 D211 3.06834 0.00005 -0.00048 -0.00038 -0.00086 3.06748 D212 0.96592 0.00004 -0.00038 -0.00063 -0.00101 0.96491 D213 3.07987 0.00001 -0.00055 -0.00040 -0.00095 3.07891 D214 0.98893 0.00001 -0.00058 -0.00041 -0.00099 0.98794 D215 -1.11350 0.00000 -0.00048 -0.00066 -0.00114 -1.11464 D216 1.07131 -0.00005 -0.00074 -0.00038 -0.00112 1.07019 D217 -1.01962 -0.00006 -0.00077 -0.00039 -0.00116 -1.02078 D218 -3.12205 -0.00007 -0.00067 -0.00064 -0.00131 -3.12336 D219 -0.91785 -0.00002 0.00013 -0.00070 -0.00057 -0.91842 D220 -3.00934 -0.00003 -0.00004 -0.00072 -0.00076 -3.01010 D221 1.20483 -0.00003 0.00002 -0.00082 -0.00080 1.20403 D222 1.18002 0.00002 0.00022 -0.00041 -0.00020 1.17982 D223 -0.91147 0.00001 0.00005 -0.00044 -0.00038 -0.91185 D224 -2.98049 0.00000 0.00011 -0.00053 -0.00043 -2.98091 D225 -3.07001 0.00002 0.00045 -0.00056 -0.00011 -3.07013 D226 1.12168 0.00001 0.00029 -0.00058 -0.00030 1.12138 D227 -0.94734 0.00001 0.00034 -0.00068 -0.00034 -0.94768 D228 -1.10486 0.00001 -0.00051 0.00004 -0.00047 -1.10532 D229 3.09164 0.00001 -0.00055 0.00019 -0.00035 3.09129 D230 0.98791 0.00002 -0.00048 0.00009 -0.00039 0.98752 D231 3.12447 0.00000 -0.00033 -0.00041 -0.00074 3.12373 D232 1.03779 0.00000 -0.00037 -0.00026 -0.00063 1.03716 D233 -1.06594 0.00000 -0.00031 -0.00036 -0.00067 -1.06661 D234 1.10928 -0.00002 -0.00072 -0.00014 -0.00086 1.10842 D235 -0.97741 -0.00003 -0.00075 0.00001 -0.00075 -0.97815 D236 -3.08114 -0.00002 -0.00069 -0.00009 -0.00079 -3.08193 D237 3.11101 0.00000 0.00258 -0.00118 0.00139 3.11240 D238 -0.03037 0.00004 0.00393 0.00002 0.00395 -0.02642 D239 -0.06618 -0.00001 0.00071 -0.00058 0.00013 -0.06605 D240 3.07561 0.00004 0.00207 0.00063 0.00269 3.07831 D241 -3.12314 0.00005 -0.00272 0.00292 0.00019 -3.12295 D242 -0.05322 0.00003 -0.00220 0.00206 -0.00015 -0.05337 D243 0.05043 0.00005 -0.00105 0.00238 0.00133 0.05175 D244 3.12035 0.00004 -0.00053 0.00152 0.00099 3.12134 D245 -3.11373 -0.00001 0.00023 -0.00106 -0.00083 -3.11457 D246 0.03735 -0.00003 0.00007 -0.00126 -0.00118 0.03617 D247 0.02767 -0.00006 -0.00102 -0.00217 -0.00319 0.02448 D248 -3.10443 -0.00008 -0.00118 -0.00237 -0.00354 -3.10797 D249 -0.12711 0.00001 -0.00204 0.00013 -0.00191 -0.12902 D250 1.93182 0.00007 -0.00241 0.00056 -0.00185 1.92997 D251 -2.20182 0.00000 -0.00212 -0.00017 -0.00230 -2.20411 D252 3.01469 0.00006 -0.00072 0.00131 0.00059 3.01528 D253 -1.20957 0.00012 -0.00109 0.00174 0.00065 -1.20892 D254 0.93998 0.00004 -0.00080 0.00100 0.00020 0.94018 D255 3.13833 0.00001 -0.00053 0.00098 0.00045 3.13877 D256 0.00869 0.00003 -0.00052 0.00125 0.00073 0.00942 D257 0.00632 -0.00001 -0.00069 0.00077 0.00009 0.00641 D258 -3.12331 0.00001 -0.00068 0.00105 0.00037 -3.12294 D259 3.12465 -0.00001 -0.00052 0.00147 0.00095 3.12560 D260 -0.02545 0.00001 0.00017 0.00063 0.00081 -0.02464 D261 -0.00501 0.00002 -0.00051 0.00174 0.00124 -0.00377 D262 3.12808 0.00003 0.00018 0.00091 0.00109 3.12917 D263 -0.00463 -0.00005 0.00061 -0.00244 -0.00183 -0.00646 D264 -3.07745 -0.00006 0.00013 -0.00171 -0.00158 -3.07902 D265 3.12845 -0.00004 0.00130 -0.00327 -0.00197 3.12648 D266 0.05564 -0.00005 0.00082 -0.00254 -0.00172 0.05392 D267 0.44761 0.00002 0.00492 -0.00482 0.00009 0.44770 D268 2.50733 0.00004 0.00490 -0.00418 0.00072 2.50805 D269 -1.58944 0.00007 0.00473 -0.00402 0.00070 -1.58874 D270 -2.76482 0.00002 0.00542 -0.00563 -0.00021 -2.76503 D271 -0.70509 0.00004 0.00540 -0.00499 0.00041 -0.70468 D272 1.48132 0.00006 0.00523 -0.00483 0.00039 1.48171 D273 -1.00065 0.00000 0.00092 -0.00051 0.00041 -1.00024 D274 -3.09078 -0.00002 0.00095 -0.00084 0.00010 -3.09067 D275 1.10432 0.00000 0.00074 -0.00055 0.00019 1.10451 D276 1.06921 0.00002 0.00045 0.00002 0.00048 1.06969 D277 -1.02091 0.00000 0.00048 -0.00031 0.00018 -1.02074 D278 -3.10900 0.00002 0.00027 -0.00002 0.00026 -3.10874 D279 3.10390 0.00001 0.00056 -0.00009 0.00047 3.10437 D280 1.01377 -0.00001 0.00059 -0.00042 0.00017 1.01394 D281 -1.07432 0.00001 0.00038 -0.00013 0.00025 -1.07407 D282 -1.15651 -0.00001 0.00103 -0.00207 -0.00104 -1.15755 D283 3.04718 0.00000 0.00086 -0.00162 -0.00076 3.04642 D284 0.95259 0.00001 0.00102 -0.00168 -0.00066 0.95194 D285 3.04266 -0.00002 0.00101 -0.00255 -0.00154 3.04112 D286 0.96318 0.00000 0.00084 -0.00211 -0.00127 0.96191 D287 -1.13141 0.00000 0.00100 -0.00217 -0.00116 -1.13258 D288 1.00939 -0.00003 0.00086 -0.00253 -0.00167 1.00772 D289 -1.07010 -0.00002 0.00069 -0.00208 -0.00139 -1.07149 D290 3.11849 -0.00001 0.00085 -0.00214 -0.00129 3.11720 D291 -0.91953 -0.00003 0.00080 -0.00084 -0.00004 -0.91957 D292 -3.00253 -0.00004 0.00083 -0.00096 -0.00013 -3.00266 D293 1.20146 -0.00005 0.00083 -0.00100 -0.00016 1.20130 D294 1.16045 0.00001 0.00091 -0.00055 0.00035 1.16081 D295 -0.92254 0.00001 0.00094 -0.00068 0.00026 -0.92228 D296 -3.00174 -0.00001 0.00094 -0.00071 0.00023 -3.00151 D297 -3.09077 0.00002 0.00105 -0.00083 0.00022 -3.09055 D298 1.10942 0.00002 0.00108 -0.00096 0.00013 1.10955 D299 -0.96978 0.00001 0.00109 -0.00099 0.00009 -0.96968 D300 -1.09111 0.00002 -0.00067 0.00224 0.00157 -1.08953 D301 3.10105 0.00000 -0.00063 0.00188 0.00124 3.10230 D302 1.00595 0.00000 -0.00061 0.00188 0.00127 1.00722 D303 -3.13744 0.00003 -0.00073 0.00257 0.00183 -3.13561 D304 1.05472 0.00001 -0.00070 0.00220 0.00150 1.05622 D305 -1.04038 0.00001 -0.00068 0.00221 0.00153 -1.03885 D306 1.12671 0.00000 -0.00061 0.00198 0.00137 1.12808 D307 -0.96432 -0.00002 -0.00058 0.00162 0.00105 -0.96327 D308 -3.05942 -0.00002 -0.00055 0.00163 0.00107 -3.05834 Item Value Threshold Converged? Maximum Force 0.000557 0.000450 NO RMS Force 0.000081 0.000300 YES Maximum Displacement 0.025660 0.001800 NO RMS Displacement 0.005222 0.001200 NO Predicted change in Energy=-7.088479D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 9 00:15:30 2017, MaxMem= 2147483648 cpu: 109.8 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 9.52D-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 0.000264 -0.001021 -1.095657 2 33 0 -1.866970 -0.129448 0.873768 3 33 0 1.868017 0.128936 0.873767 4 6 0 -3.567973 -0.954425 0.197393 5 6 0 -3.565192 -2.163361 -0.545051 6 6 0 -4.792155 -2.730363 -0.926273 7 1 0 -4.792278 -3.641536 -1.521388 8 6 0 -6.002508 -2.153962 -0.556968 9 1 0 -6.943871 -2.607124 -0.864529 10 6 0 -6.001472 -1.002351 0.228376 11 1 0 -6.950727 -0.572052 0.538094 12 6 0 -4.804443 -0.390312 0.622458 13 6 0 -2.295262 -2.887024 -0.992550 14 1 0 -1.442264 -2.474359 -0.444844 15 6 0 -2.315144 -4.393095 -0.664746 16 1 0 -2.511829 -4.559809 0.401535 17 1 0 -1.339467 -4.829986 -0.911844 18 1 0 -3.083202 -4.923254 -1.243047 19 6 0 -2.041852 -2.673453 -2.499106 20 1 0 -2.848095 -3.134665 -3.086560 21 1 0 -1.087565 -3.131244 -2.794634 22 1 0 -2.007001 -1.606738 -2.753134 23 6 0 -4.868528 0.810236 1.570282 24 1 0 -4.017675 1.466543 1.356764 25 6 0 -6.132286 1.680547 1.441514 26 1 0 -6.308614 1.998703 0.406534 27 1 0 -6.014349 2.578205 2.062272 28 1 0 -7.027076 1.151257 1.796137 29 6 0 -4.732807 0.311015 3.026710 30 1 0 -5.584649 -0.335871 3.278598 31 1 0 -4.721915 1.159540 3.725351 32 1 0 -3.808804 -0.263612 3.161508 33 6 0 -1.869228 1.770916 0.115699 34 6 0 -2.431200 2.168783 -1.138608 35 6 0 -2.383703 3.524324 -1.507955 36 1 0 -2.834460 3.824653 -2.451915 37 6 0 -1.770364 4.477086 -0.705852 38 1 0 -1.744282 5.521425 -1.013597 39 6 0 -1.173387 4.082971 0.491981 40 1 0 -0.680705 4.828530 1.110843 41 6 0 -1.203280 2.751585 0.918386 42 6 0 -3.098747 1.215743 -2.127547 43 1 0 -2.951612 0.192519 -1.775965 44 6 0 -4.617389 1.466530 -2.200883 45 1 0 -5.080754 1.367978 -1.216784 46 1 0 -5.087249 0.737946 -2.874775 47 1 0 -4.817772 2.476562 -2.585078 48 6 0 -2.491808 1.314044 -3.543465 49 1 0 -2.692826 2.293307 -3.997421 50 1 0 -2.939827 0.546270 -4.188701 51 1 0 -1.405017 1.161728 -3.524754 52 6 0 -0.594463 2.417095 2.278687 53 1 0 -0.347897 1.350948 2.289871 54 6 0 0.715688 3.163151 2.584369 55 1 0 1.444749 3.035520 1.775880 56 1 0 1.152999 2.759759 3.506699 57 1 0 0.552840 4.238754 2.736119 58 6 0 -1.642864 2.658487 3.383681 59 1 0 -1.932236 3.718537 3.409587 60 1 0 -1.232906 2.385335 4.366123 61 1 0 -2.540743 2.056255 3.202527 62 6 0 3.567935 0.954335 0.195083 63 6 0 3.563161 2.162718 -0.548191 64 6 0 4.789115 2.731655 -0.929714 65 1 0 4.787577 3.642513 -1.525300 66 6 0 6.000453 2.157654 -0.559928 67 1 0 6.940989 2.612477 -0.867578 68 6 0 6.001392 1.006546 0.226137 69 1 0 6.951360 0.578395 0.536755 70 6 0 4.805390 0.392718 0.620755 71 6 0 2.292078 2.884817 -0.995241 72 1 0 1.439649 2.470736 -0.447519 73 6 0 2.310079 4.390874 -0.667119 74 1 0 2.509315 4.558030 0.398595 75 1 0 1.333034 4.826089 -0.911821 76 1 0 3.075729 4.922376 -1.247404 77 6 0 2.039166 2.672168 -2.501983 78 1 0 2.845938 3.133367 -3.088658 79 1 0 1.085401 3.130685 -2.797922 80 1 0 2.003651 1.605736 -2.756947 81 6 0 4.871912 -0.806359 1.570384 82 1 0 4.021626 -1.464139 1.358791 83 6 0 6.136681 -1.675179 1.441317 84 1 0 6.311834 -1.994756 0.406588 85 1 0 6.021073 -2.572046 2.063745 86 1 0 7.031264 -1.144003 1.793562 87 6 0 4.738056 -0.305072 3.026247 88 1 0 5.588799 0.344527 3.274789 89 1 0 4.731279 -1.152331 3.726485 90 1 0 3.812830 0.267332 3.162559 91 6 0 1.868338 -1.771640 0.116061 92 6 0 2.431454 -2.171009 -1.137182 93 6 0 2.383817 -3.526989 -1.505078 94 1 0 2.836421 -3.828589 -2.447764 95 6 0 1.767709 -4.478250 -0.703328 96 1 0 1.740828 -5.522837 -1.010166 97 6 0 1.169410 -4.082587 0.493458 98 1 0 0.674684 -4.827068 1.111917 99 6 0 1.201302 -2.751243 0.919349 100 6 0 3.098336 -1.218983 -2.127612 101 1 0 2.949917 -0.195255 -1.778101 102 6 0 4.617195 -1.467372 -2.200507 103 1 0 5.080680 -1.364199 -1.216996 104 1 0 5.085697 -0.740508 -2.877247 105 1 0 4.819221 -2.478444 -2.581054 106 6 0 2.491481 -1.321201 -3.543389 107 1 0 2.696699 -2.300163 -3.996021 108 1 0 2.936137 -0.552354 -4.189665 109 1 0 1.404034 -1.173489 -3.524645 110 6 0 0.595684 -2.415335 2.280594 111 1 0 0.351272 -1.348765 2.292559 112 6 0 -0.714761 -3.159394 2.589527 113 1 0 -1.445759 -3.030937 1.782878 114 1 0 -1.149371 -2.755530 3.512925 115 1 0 -0.552489 -4.235135 2.740973 116 6 0 1.645790 -2.658846 3.383705 117 1 0 1.931529 -3.719876 3.409806 118 1 0 1.238487 -2.383462 4.366633 119 1 0 2.545183 -2.059563 3.200689 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762638 0.0448489 0.0389843 Leave Link 202 at Thu Mar 9 00:15:31 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9621.8120820665 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= -0.3535647395 Hartrees. Nuclear repulsion after empirical dispersion term = 9621.4585173271 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Mar 9 00:15:31 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135817 LenP2D= 282321. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.94D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.06D-06 EigRej= 9.74D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.6833077953 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= 1430 1442 1455 1462 1473 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Mar 9 00:24:47 2017, MaxMem= 2147483648 cpu: 3086.6 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 9 00:24:48 2017, MaxMem= 2147483648 cpu: 4.1 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000140 -0.000093 0.000269 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.78918444384 Leave Link 401 at Thu Mar 9 00:25:33 2017, MaxMem= 2147483648 cpu: 251.1 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.66060619768 DIIS: error= 1.10D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66060619768 IErMin= 1 ErrMin= 1.10D-04 ErrMax= 1.10D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.99D-05 BMatP= 5.99D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.10D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=2.43D-05 MaxDP=6.89D-03 OVMax= 2.17D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.43D-05 CP: 1.00D+00 E= -6346.66069883305 Delta-E= -0.000092635368 Rises=F Damp=F DIIS: error= 1.96D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66069883305 IErMin= 2 ErrMin= 1.96D-05 ErrMax= 1.96D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-06 BMatP= 5.99D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.258D-01 0.974D+00 Coeff: 0.258D-01 0.974D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.68D-06 MaxDP=1.43D-03 DE=-9.26D-05 OVMax= 1.59D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.60D-06 CP: 1.00D+00 9.64D-01 E= -6346.66068807289 Delta-E= 0.000010760159 Rises=F Damp=F DIIS: error= 6.07D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66069883305 IErMin= 2 ErrMin= 1.96D-05 ErrMax= 6.07D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.01D-05 BMatP= 1.44D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.311D-03 0.735D+00 0.266D+00 Coeff: -0.311D-03 0.735D+00 0.266D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=4.93D-04 DE= 1.08D-05 OVMax= 1.10D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -6346.66165024809 Delta-E= -0.000962175201 Rises=F Damp=F DIIS: error= 3.73D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66165024809 IErMin= 1 ErrMin= 3.73D-05 ErrMax= 3.73D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.51D-06 BMatP= 8.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.21D-06 MaxDP=4.93D-04 DE=-9.62D-04 OVMax= 1.40D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.25D-05 CP: 1.00D+00 E= -6346.66165719372 Delta-E= -0.000006945629 Rises=F Damp=F DIIS: error= 3.58D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66165719372 IErMin= 2 ErrMin= 3.58D-05 ErrMax= 3.58D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.07D-06 BMatP= 8.51D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.223D+00 0.777D+00 Coeff: 0.223D+00 0.777D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.80D-06 MaxDP=1.00D-03 DE=-6.95D-06 OVMax= 1.23D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.77D-06 CP: 1.00D+00 9.88D-01 E= -6346.66164762450 Delta-E= 0.000009569223 Rises=F Damp=F DIIS: error= 8.05D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66165719372 IErMin= 2 ErrMin= 3.58D-05 ErrMax= 8.05D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 2.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.157D-02 0.692D+00 0.309D+00 Coeff: -0.157D-02 0.692D+00 0.309D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.25D-06 MaxDP=3.45D-04 DE= 9.57D-06 OVMax= 8.66D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.22D-06 CP: 1.00D+00 9.97D-01 5.03D-01 E= -6346.66165957648 Delta-E= -0.000011951981 Rises=F Damp=F DIIS: error= 4.19D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66165957648 IErMin= 4 ErrMin= 4.19D-06 ErrMax= 4.19D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.99D-08 BMatP= 2.07D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.641D-02 0.398D+00 0.189D+00 0.419D+00 Coeff: -0.641D-02 0.398D+00 0.189D+00 0.419D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.57D-07 MaxDP=8.88D-05 DE=-1.20D-05 OVMax= 1.89D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.13D-07 CP: 1.00D+00 1.00D+00 4.81D-01 7.44D-01 E= -6346.66165969606 Delta-E= -0.000000119580 Rises=F Damp=F DIIS: error= 1.98D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66165969606 IErMin= 5 ErrMin= 1.98D-06 ErrMax= 1.98D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.38D-08 BMatP= 9.99D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.381D-02 0.167D+00 0.813D-01 0.277D+00 0.478D+00 Coeff: -0.381D-02 0.167D+00 0.813D-01 0.277D+00 0.478D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.81D-07 MaxDP=3.84D-05 DE=-1.20D-07 OVMax= 6.40D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.02D-07 CP: 1.00D+00 1.00D+00 4.58D-01 7.23D-01 6.55D-01 E= -6346.66165971157 Delta-E= -0.000000015512 Rises=F Damp=F DIIS: error= 4.55D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.66165971157 IErMin= 6 ErrMin= 4.55D-07 ErrMax= 4.55D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.56D-09 BMatP= 1.38D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-02 0.535D-01 0.265D-01 0.117D+00 0.294D+00 0.511D+00 Coeff: -0.158D-02 0.535D-01 0.265D-01 0.117D+00 0.294D+00 0.511D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.62D-08 MaxDP=8.09D-06 DE=-1.55D-08 OVMax= 1.60D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 3.55D-08 CP: 1.00D+00 1.00D+00 4.60D-01 7.15D-01 6.69D-01 CP: 7.46D-01 E= -6346.66165971338 Delta-E= -0.000000001812 Rises=F Damp=F DIIS: error= 4.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66165971338 IErMin= 7 ErrMin= 4.11D-07 ErrMax= 4.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.91D-10 BMatP= 1.56D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.731D-03 0.210D-01 0.106D-01 0.546D-01 0.160D+00 0.367D+00 Coeff-Com: 0.388D+00 Coeff: -0.731D-03 0.210D-01 0.106D-01 0.546D-01 0.160D+00 0.367D+00 Coeff: 0.388D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.96D-08 MaxDP=2.66D-06 DE=-1.81D-09 OVMax= 5.61D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.36D-08 CP: 1.00D+00 1.00D+00 4.60D-01 7.16D-01 6.67D-01 CP: 7.80D-01 6.22D-01 E= -6346.66165971231 Delta-E= 0.000000001071 Rises=F Damp=F DIIS: error= 1.76D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -6346.66165971338 IErMin= 8 ErrMin= 1.76D-07 ErrMax= 1.76D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.16D-11 BMatP= 3.91D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.270D-03 0.628D-02 0.323D-02 0.202D-01 0.687D-01 0.185D+00 Coeff-Com: 0.299D+00 0.417D+00 Coeff: -0.270D-03 0.628D-02 0.323D-02 0.202D-01 0.687D-01 0.185D+00 Coeff: 0.299D+00 0.417D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=7.62D-09 MaxDP=9.20D-07 DE= 1.07D-09 OVMax= 2.20D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 4.88D-09 CP: 1.00D+00 1.00D+00 4.60D-01 7.18D-01 6.68D-01 CP: 7.67D-01 6.91D-01 6.64D-01 E= -6346.66165971301 Delta-E= -0.000000000693 Rises=F Damp=F DIIS: error= 3.43D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -6346.66165971338 IErMin= 9 ErrMin= 3.43D-08 ErrMax= 3.43D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.09D-12 BMatP= 7.16D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.800D-04 0.131D-02 0.706D-03 0.613D-02 0.239D-01 0.718D-01 Coeff-Com: 0.145D+00 0.283D+00 0.469D+00 Coeff: -0.800D-04 0.131D-02 0.706D-03 0.613D-02 0.239D-01 0.718D-01 Coeff: 0.145D+00 0.283D+00 0.469D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.80D-09 MaxDP=4.45D-07 DE=-6.93D-10 OVMax= 1.14D-06 SCF Done: E(RB97D) = -6346.66165971 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0026 KE= 6.329892299712D+03 PE=-3.428544985861D+04 EE= 1.198743738185D+04 Leave Link 502 at Thu Mar 9 00:35:31 2017, MaxMem= 2147483648 cpu: 3374.8 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135817 LenP2D= 282321. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Mar 9 00:35:40 2017, MaxMem= 2147483648 cpu: 50.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 9 00:35:40 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Thu Mar 9 00:37:16 2017, MaxMem= 2147483648 cpu: 556.7 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole = 1.96240344D-03-1.93681202D-04-5.10322018D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000039563 -0.000015335 0.000062868 2 33 0.000048436 0.000088644 -0.000021695 3 33 -0.000013411 -0.000117813 -0.000039178 4 6 -0.000038401 0.000009311 -0.000064634 5 6 -0.000044280 0.000059727 -0.000045841 6 6 -0.000045942 0.000012375 0.000009138 7 1 0.000011910 -0.000008237 0.000001983 8 6 0.000015021 0.000048856 0.000027951 9 1 -0.000011663 -0.000002284 -0.000003917 10 6 0.000051072 -0.000031339 -0.000017964 11 1 -0.000030260 0.000022622 0.000005824 12 6 -0.000018093 -0.000040597 0.000011129 13 6 -0.000001147 0.000030915 -0.000001428 14 1 -0.000004537 0.000035455 0.000009833 15 6 0.000024793 -0.000035838 0.000066695 16 1 -0.000009739 -0.000028842 -0.000031074 17 1 0.000007695 -0.000004161 -0.000004155 18 1 -0.000023985 0.000017740 -0.000015444 19 6 0.000004382 -0.000026217 0.000033058 20 1 0.000010679 0.000015296 0.000001580 21 1 -0.000065708 -0.000013788 -0.000011991 22 1 0.000022361 -0.000015016 0.000004922 23 6 0.000041940 0.000050443 0.000054008 24 1 -0.000007544 -0.000018234 0.000006799 25 6 -0.000083154 -0.000025227 -0.000008789 26 1 -0.000010742 0.000008169 0.000037457 27 1 -0.000001348 0.000021496 -0.000005589 28 1 0.000023271 -0.000019609 -0.000017610 29 6 -0.000012110 -0.000007721 -0.000012123 30 1 0.000000936 -0.000000510 -0.000011223 31 1 0.000005867 -0.000019501 -0.000003554 32 1 -0.000005528 0.000006332 0.000009365 33 6 0.000014692 0.000099446 -0.000013992 34 6 -0.000003182 0.000047851 -0.000024992 35 6 0.000025938 -0.000027983 0.000013713 36 1 -0.000010225 -0.000004616 -0.000002297 37 6 0.000026507 0.000013173 0.000072752 38 1 0.000003230 0.000004439 -0.000005874 39 6 -0.000046678 -0.000014729 -0.000057400 40 1 0.000016186 0.000019417 0.000005033 41 6 0.000016711 -0.000081602 -0.000027457 42 6 -0.000024145 0.000001870 0.000043356 43 1 -0.000052822 -0.000013335 0.000000089 44 6 -0.000039172 -0.000032484 0.000007902 45 1 0.000028843 -0.000010839 -0.000064992 46 1 -0.000005740 0.000012164 0.000004124 47 1 0.000028549 0.000010667 -0.000000364 48 6 0.000011434 0.000027447 -0.000064966 49 1 -0.000007409 -0.000009885 0.000031943 50 1 0.000007654 0.000010313 0.000008520 51 1 -0.000023306 0.000002485 -0.000012785 52 6 0.000014969 -0.000058808 0.000001584 53 1 -0.000046011 0.000032596 0.000020458 54 6 0.000033863 0.000014954 -0.000019592 55 1 -0.000020898 -0.000009967 0.000046307 56 1 0.000007586 0.000003871 0.000002249 57 1 -0.000008878 -0.000026456 0.000001374 58 6 -0.000033630 -0.000007693 0.000007549 59 1 0.000015712 0.000009883 -0.000007025 60 1 -0.000005381 -0.000021440 -0.000014397 61 1 0.000018065 0.000038594 0.000012528 62 6 0.000039515 -0.000030061 0.000022558 63 6 -0.000020020 -0.000048416 0.000002362 64 6 0.000063067 -0.000017928 0.000009105 65 1 -0.000012130 0.000014562 -0.000004918 66 6 -0.000019387 -0.000025805 0.000028281 67 1 0.000021571 -0.000006621 0.000001513 68 6 -0.000059880 0.000018441 0.000010852 69 1 0.000010979 -0.000018813 -0.000009767 70 6 -0.000010295 0.000072921 -0.000019363 71 6 -0.000000761 -0.000019421 -0.000001793 72 1 0.000017574 0.000033909 -0.000064180 73 6 -0.000028634 0.000100353 0.000006154 74 1 0.000007182 -0.000006099 -0.000032690 75 1 0.000013296 0.000001714 0.000005332 76 1 0.000039086 -0.000018364 0.000004932 77 6 -0.000019098 0.000008001 -0.000003129 78 1 0.000001015 -0.000007971 -0.000002324 79 1 0.000032349 0.000009664 0.000007843 80 1 0.000020138 -0.000003734 0.000018260 81 6 -0.000045739 -0.000053212 0.000047406 82 1 -0.000038257 0.000017920 -0.000000451 83 6 0.000109056 -0.000027339 -0.000038211 84 1 0.000011004 0.000006548 0.000018725 85 1 -0.000021635 -0.000002832 -0.000012456 86 1 -0.000013015 0.000002614 -0.000004079 87 6 -0.000058877 -0.000011540 0.000002515 88 1 -0.000004074 0.000001678 0.000007708 89 1 -0.000007035 -0.000011964 -0.000021649 90 1 0.000027315 -0.000006360 -0.000018660 91 6 0.000104742 0.000016546 0.000120217 92 6 -0.000034788 -0.000100597 -0.000038116 93 6 -0.000031011 0.000064606 -0.000001881 94 1 -0.000014744 -0.000025820 0.000008702 95 6 -0.000040168 0.000030019 0.000118134 96 1 -0.000003001 -0.000009269 -0.000014781 97 6 0.000107012 -0.000095627 -0.000130081 98 1 0.000002000 -0.000012878 0.000041271 99 6 0.000007358 0.000224563 -0.000104525 100 6 -0.000020294 0.000031119 0.000033767 101 1 0.000004547 0.000023140 0.000019047 102 6 0.000112529 0.000029467 -0.000022922 103 1 0.000007405 -0.000034989 -0.000030139 104 1 -0.000009402 -0.000019906 0.000020244 105 1 -0.000018041 -0.000016950 0.000001225 106 6 -0.000026436 -0.000045361 -0.000024458 107 1 -0.000002276 0.000006107 0.000001279 108 1 -0.000000281 0.000006783 0.000018337 109 1 0.000029749 0.000001791 -0.000002729 110 6 -0.000046020 0.000008576 0.000076840 111 1 0.000001602 -0.000025719 0.000009303 112 6 -0.000033187 -0.000064088 -0.000028629 113 1 0.000031107 0.000019236 0.000017887 114 1 -0.000002806 0.000004739 -0.000000573 115 1 -0.000019306 -0.000001706 -0.000007134 116 6 -0.000017595 -0.000033898 0.000009364 117 1 0.000005414 0.000026310 0.000005529 118 1 0.000016164 -0.000015194 -0.000014543 119 1 0.000012614 0.000010712 -0.000030256 ------------------------------------------------------------------- Cartesian Forces: Max 0.000224563 RMS 0.000035768 Leave Link 716 at Thu Mar 9 00:37:16 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.000485689 RMS 0.000052559 Search for a local minimum. Step number 35 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .52559D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 DE= -1.03D-05 DEPred=-7.09D-06 R= 1.45D+00 TightC=F SS= 1.41D+00 RLast= 2.12D-02 DXNew= 1.6818D-01 6.3471D-02 Trust test= 1.45D+00 RLast= 2.12D-02 DXMaxT set to 1.00D-01 ITU= 1 0 1 -1 1 -1 1 0 1 0 -1 0 -1 0 -1 0 -1 0 0 -1 ITU= 0 -1 0 -1 1 0 -1 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00176 0.00266 0.00281 0.00282 0.00292 Eigenvalues --- 0.00313 0.00322 0.00322 0.00356 0.00378 Eigenvalues --- 0.00394 0.00402 0.00405 0.00409 0.00455 Eigenvalues --- 0.00467 0.00476 0.00495 0.00536 0.00623 Eigenvalues --- 0.00685 0.00853 0.00903 0.01108 0.01210 Eigenvalues --- 0.01239 0.01255 0.01339 0.01363 0.01386 Eigenvalues --- 0.01460 0.01486 0.01659 0.01765 0.01857 Eigenvalues --- 0.02026 0.02098 0.02137 0.02244 0.02264 Eigenvalues --- 0.02285 0.02294 0.02312 0.02318 0.02342 Eigenvalues --- 0.02350 0.02368 0.02379 0.02391 0.02395 Eigenvalues --- 0.02409 0.02429 0.02443 0.02452 0.02479 Eigenvalues --- 0.02506 0.02944 0.03244 0.03350 0.03395 Eigenvalues --- 0.03710 0.03802 0.03818 0.03874 0.03909 Eigenvalues --- 0.03981 0.04004 0.04132 0.04397 0.04847 Eigenvalues --- 0.04911 0.04983 0.04994 0.05010 0.05038 Eigenvalues --- 0.05043 0.05110 0.05186 0.05317 0.05364 Eigenvalues --- 0.05397 0.05408 0.05421 0.05427 0.05446 Eigenvalues --- 0.05460 0.05485 0.05500 0.05505 0.05510 Eigenvalues --- 0.05526 0.05553 0.05582 0.05605 0.05623 Eigenvalues --- 0.05632 0.05635 0.05639 0.05646 0.05648 Eigenvalues --- 0.05652 0.05657 0.05659 0.05668 0.05672 Eigenvalues --- 0.05690 0.05701 0.05707 0.05721 0.05727 Eigenvalues --- 0.05752 0.05761 0.05770 0.05783 0.05807 Eigenvalues --- 0.05944 0.06019 0.06209 0.07261 0.07438 Eigenvalues --- 0.08563 0.10469 0.12288 0.12999 0.13218 Eigenvalues --- 0.13659 0.13997 0.14429 0.14467 0.14608 Eigenvalues --- 0.15173 0.15615 0.15623 0.15768 0.15833 Eigenvalues --- 0.15950 0.15983 0.15998 0.15998 0.15998 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 0.16004 0.16006 Eigenvalues --- 0.16012 0.16016 0.16019 0.16039 0.16041 Eigenvalues --- 0.16046 0.16074 0.16087 0.16099 0.16116 Eigenvalues --- 0.16168 0.16224 0.16234 0.16295 0.16413 Eigenvalues --- 0.16659 0.16772 0.17184 0.17404 0.17727 Eigenvalues --- 0.17951 0.17990 0.18330 0.18496 0.18561 Eigenvalues --- 0.18761 0.18946 0.19236 0.19661 0.20480 Eigenvalues --- 0.21080 0.22012 0.22089 0.22141 0.22206 Eigenvalues --- 0.22443 0.23455 0.23482 0.23577 0.23622 Eigenvalues --- 0.24045 0.24439 0.24790 0.24826 0.24931 Eigenvalues --- 0.25116 0.25502 0.26444 0.26746 0.27543 Eigenvalues --- 0.28088 0.28243 0.28742 0.28813 0.28888 Eigenvalues --- 0.29017 0.29031 0.29257 0.29403 0.29549 Eigenvalues --- 0.29609 0.29646 0.29665 0.29694 0.29783 Eigenvalues --- 0.30008 0.30143 0.30255 0.30336 0.30541 Eigenvalues --- 0.30617 0.30784 0.31070 0.31887 0.33108 Eigenvalues --- 0.34631 0.36749 0.38508 0.38946 0.39672 Eigenvalues --- 0.40016 0.40978 0.41649 0.42025 0.43038 Eigenvalues --- 0.44032 0.44252 0.44388 0.44828 0.45311 Eigenvalues --- 0.46356 0.46740 0.47064 0.47363 0.47568 Eigenvalues --- 0.47606 0.47638 0.47736 0.47771 0.47853 Eigenvalues --- 0.47949 0.47995 0.48204 0.48403 0.48616 Eigenvalues --- 0.48798 0.48902 0.49985 0.50283 0.50385 Eigenvalues --- 0.50526 0.50759 0.51019 0.51109 0.51131 Eigenvalues --- 0.51138 0.51180 0.51226 0.51244 0.51250 Eigenvalues --- 0.51278 0.51284 0.51290 0.51293 0.51300 Eigenvalues --- 0.51308 0.51318 0.51320 0.51324 0.51334 Eigenvalues --- 0.51339 0.51357 0.51364 0.51373 0.51379 Eigenvalues --- 0.51388 0.51399 0.51408 0.51414 0.51425 Eigenvalues --- 0.51428 0.51430 0.51444 0.51448 0.51467 Eigenvalues --- 0.51472 0.51492 0.51497 0.51512 0.51515 Eigenvalues --- 0.51533 0.51555 0.51576 0.51579 0.51618 Eigenvalues --- 0.51694 0.52217 0.52522 0.53328 0.57482 Eigenvalues --- 0.57531 0.57579 0.57614 0.57637 0.57656 Eigenvalues --- 0.57717 0.57780 0.57794 0.57846 0.57894 Eigenvalues --- 0.61143 0.72591 0.74071 0.82808 0.93623 Eigenvalues --- 1.35829 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 31 RFO step: Lambda=-2.74449858D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -1.06D-05 SmlDif= 1.00D-05 RMS Error= 0.1108670651D-03 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 1.17351 -0.07313 -0.07319 -0.02919 0.00200 Iteration 1 RMS(Cart)= 0.00532754 RMS(Int)= 0.00000354 Iteration 2 RMS(Cart)= 0.00000965 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 ITry= 1 IFail=0 DXMaxC= 3.02D-02 DCOld= 1.00D+10 DXMaxT= 1.00D-01 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.13425 0.00010 -0.00010 0.00002 -0.00008 5.13417 R2 5.13506 0.00000 -0.00004 -0.00019 -0.00023 5.13483 R3 3.79429 0.00007 -0.00004 -0.00004 -0.00007 3.79422 R4 3.86635 0.00002 0.00018 -0.00002 0.00015 3.86651 R5 3.79436 0.00005 0.00003 -0.00012 -0.00008 3.79428 R6 3.86647 0.00001 -0.00005 -0.00038 -0.00043 3.86604 R7 2.68099 -0.00002 -0.00003 -0.00012 -0.00015 2.68084 R8 2.69096 0.00009 -0.00002 -0.00002 -0.00004 2.69092 R9 2.65388 -0.00001 0.00001 0.00010 0.00011 2.65399 R10 2.88866 -0.00001 0.00007 0.00028 0.00035 2.88902 R11 2.05659 0.00002 -0.00001 0.00003 0.00002 2.05661 R12 2.62773 -0.00006 -0.00002 -0.00004 -0.00006 2.62767 R13 2.05808 0.00001 -0.00002 0.00000 -0.00002 2.05805 R14 2.63410 -0.00008 -0.00001 -0.00003 -0.00005 2.63405 R15 2.05465 0.00003 -0.00001 0.00005 0.00004 2.05469 R16 2.64749 -0.00002 0.00001 0.00003 0.00004 2.64753 R17 2.89307 0.00000 0.00000 0.00000 0.00001 2.89307 R18 2.06826 0.00003 0.00000 0.00005 0.00006 2.06832 R19 2.91294 0.00005 0.00004 0.00028 0.00032 2.91326 R20 2.91505 -0.00002 -0.00007 -0.00031 -0.00038 2.91467 R21 2.07305 -0.00003 -0.00001 -0.00007 -0.00008 2.07297 R22 2.07343 0.00001 0.00003 0.00016 0.00019 2.07362 R23 2.07476 -0.00001 -0.00001 -0.00003 -0.00004 2.07472 R24 2.07685 -0.00002 -0.00002 -0.00007 -0.00009 2.07676 R25 2.07661 -0.00006 -0.00002 -0.00013 -0.00014 2.07647 R26 2.07321 -0.00003 0.00003 0.00005 0.00008 2.07329 R27 2.07033 -0.00002 0.00000 -0.00001 -0.00001 2.07032 R28 2.90988 0.00006 0.00000 0.00010 0.00010 2.90997 R29 2.92073 -0.00002 -0.00001 -0.00014 -0.00015 2.92058 R30 2.07311 -0.00004 0.00000 -0.00004 -0.00005 2.07306 R31 2.07443 0.00001 0.00002 0.00011 0.00013 2.07456 R32 2.07574 0.00000 0.00000 0.00000 0.00000 2.07573 R33 2.07659 0.00000 0.00001 0.00002 0.00003 2.07662 R34 2.07716 -0.00002 0.00000 -0.00003 -0.00003 2.07714 R35 2.07194 0.00000 0.00001 0.00003 0.00005 2.07199 R36 2.70396 0.00007 0.00002 -0.00016 -0.00014 2.70382 R37 2.70535 -0.00011 -0.00001 -0.00035 -0.00036 2.70499 R38 2.65650 -0.00003 -0.00002 -0.00008 -0.00010 2.65640 R39 2.88572 0.00004 0.00001 0.00003 0.00005 2.88577 R40 2.05663 0.00001 -0.00002 0.00000 -0.00002 2.05660 R41 2.62346 0.00001 -0.00001 0.00012 0.00011 2.62357 R42 2.05801 0.00000 -0.00002 0.00000 -0.00002 2.05799 R43 2.63650 -0.00007 -0.00003 -0.00003 -0.00006 2.63644 R44 2.05414 0.00002 -0.00001 0.00005 0.00005 2.05419 R45 2.64244 -0.00001 0.00003 0.00016 0.00019 2.64263 R46 2.88637 0.00002 0.00006 0.00017 0.00023 2.88661 R47 2.06339 -0.00002 -0.00001 -0.00008 -0.00009 2.06330 R48 2.91199 0.00000 -0.00002 -0.00003 -0.00005 2.91194 R49 2.91708 0.00003 -0.00001 0.00001 0.00000 2.91708 R50 2.06393 -0.00007 0.00000 -0.00002 -0.00002 2.06391 R51 2.07503 -0.00001 0.00000 0.00000 0.00000 2.07504 R52 2.07691 -0.00002 0.00000 -0.00001 -0.00001 2.07690 R53 2.07478 -0.00002 -0.00001 -0.00007 -0.00008 2.07470 R54 2.07571 -0.00001 0.00001 0.00002 0.00003 2.07574 R55 2.07411 -0.00002 0.00001 0.00001 0.00001 2.07413 R56 2.06801 -0.00005 0.00000 -0.00008 -0.00008 2.06794 R57 2.90707 -0.00002 -0.00001 -0.00005 -0.00006 2.90701 R58 2.91436 0.00001 0.00000 -0.00003 -0.00003 2.91433 R59 2.07136 -0.00005 -0.00001 -0.00006 -0.00007 2.07129 R60 2.07411 0.00001 0.00002 0.00007 0.00008 2.07419 R61 2.07566 -0.00001 -0.00001 -0.00003 -0.00004 2.07563 R62 2.07708 0.00000 0.00000 0.00000 0.00000 2.07708 R63 2.07687 -0.00002 0.00000 -0.00004 -0.00004 2.07683 R64 2.07155 -0.00004 0.00002 0.00003 0.00005 2.07159 R65 2.68093 0.00011 0.00001 0.00011 0.00012 2.68105 R66 2.69106 -0.00009 0.00003 -0.00018 -0.00015 2.69091 R67 2.65385 0.00004 -0.00001 0.00009 0.00008 2.65392 R68 2.88883 -0.00004 -0.00001 -0.00011 -0.00012 2.88871 R69 2.05658 0.00002 -0.00001 0.00004 0.00002 2.05660 R70 2.62771 -0.00004 -0.00002 0.00001 -0.00001 2.62770 R71 2.05809 0.00001 -0.00002 -0.00001 -0.00003 2.05806 R72 2.63408 -0.00009 -0.00002 -0.00010 -0.00012 2.63397 R73 2.05471 0.00000 -0.00003 0.00000 -0.00003 2.05468 R74 2.64759 -0.00007 0.00002 -0.00005 -0.00003 2.64756 R75 2.89320 -0.00004 0.00005 -0.00015 -0.00010 2.89310 R76 2.06845 -0.00007 0.00000 -0.00012 -0.00012 2.06833 R77 2.91300 0.00006 0.00005 0.00024 0.00029 2.91329 R78 2.91499 -0.00002 -0.00005 -0.00022 -0.00027 2.91472 R79 2.07301 -0.00003 -0.00001 -0.00004 -0.00004 2.07296 R80 2.07346 -0.00001 0.00003 0.00009 0.00012 2.07358 R81 2.07478 0.00000 0.00001 0.00003 0.00004 2.07482 R82 2.07678 0.00000 0.00000 0.00001 0.00001 2.07680 R83 2.07654 -0.00003 0.00001 -0.00003 -0.00002 2.07652 R84 2.07314 0.00001 0.00001 0.00007 0.00008 2.07322 R85 2.07046 -0.00001 0.00002 -0.00004 -0.00002 2.07044 R86 2.90990 0.00008 0.00004 0.00020 0.00024 2.91014 R87 2.92068 -0.00002 -0.00004 -0.00023 -0.00027 2.92041 R88 2.07308 -0.00002 0.00000 0.00001 0.00002 2.07310 R89 2.07453 -0.00002 0.00001 0.00001 0.00002 2.07455 R90 2.07569 0.00000 0.00001 0.00007 0.00008 2.07578 R91 2.07656 0.00000 0.00002 0.00007 0.00009 2.07665 R92 2.07717 -0.00002 0.00000 -0.00002 -0.00002 2.07715 R93 2.07205 -0.00003 -0.00001 -0.00007 -0.00009 2.07196 R94 2.70384 0.00006 0.00003 0.00002 0.00004 2.70388 R95 2.70556 -0.00009 -0.00016 -0.00072 -0.00088 2.70469 R96 2.65659 -0.00005 -0.00004 -0.00016 -0.00019 2.65640 R97 2.88580 0.00001 0.00001 0.00006 0.00006 2.88587 R98 2.05665 -0.00001 -0.00002 0.00001 -0.00001 2.05665 R99 2.62345 -0.00002 0.00002 0.00020 0.00023 2.62367 R100 2.05801 0.00000 -0.00002 -0.00001 -0.00003 2.05798 R101 2.63670 -0.00014 -0.00005 -0.00023 -0.00028 2.63641 R102 2.05407 0.00004 0.00000 0.00014 0.00014 2.05421 R103 2.64216 0.00009 0.00007 0.00044 0.00051 2.64267 R104 2.88615 0.00003 0.00007 0.00017 0.00024 2.88639 R105 2.06336 0.00002 0.00003 0.00008 0.00010 2.06346 R106 2.91161 0.00008 0.00006 0.00034 0.00040 2.91201 R107 2.91725 0.00002 0.00003 0.00016 0.00019 2.91745 R108 2.06383 -0.00004 -0.00001 0.00003 0.00002 2.06385 R109 2.07509 -0.00002 0.00000 -0.00003 -0.00004 2.07505 R110 2.07689 0.00000 0.00001 0.00002 0.00003 2.07692 R111 2.07471 -0.00001 0.00001 0.00005 0.00006 2.07477 R112 2.07571 -0.00001 0.00000 0.00002 0.00002 2.07573 R113 2.07415 -0.00003 -0.00001 -0.00008 -0.00008 2.07407 R114 2.06789 -0.00002 -0.00001 -0.00010 -0.00010 2.06779 R115 2.90694 0.00003 0.00010 0.00011 0.00021 2.90715 R116 2.91464 -0.00001 -0.00007 -0.00026 -0.00034 2.91430 R117 2.07142 -0.00004 -0.00003 -0.00013 -0.00016 2.07126 R118 2.07410 0.00000 0.00002 0.00006 0.00007 2.07418 R119 2.07568 -0.00001 -0.00001 -0.00002 -0.00003 2.07565 R120 2.07708 -0.00001 0.00000 -0.00001 -0.00002 2.07706 R121 2.07688 -0.00003 0.00000 -0.00004 -0.00005 2.07683 R122 2.07142 0.00003 0.00003 0.00013 0.00016 2.07159 A1 1.52006 0.00022 -0.00039 -0.00093 -0.00132 1.51874 A2 1.93635 -0.00001 -0.00006 -0.00035 -0.00041 1.93594 A3 1.25379 0.00021 0.00008 0.00071 0.00079 1.25458 A4 1.82956 -0.00002 0.00002 -0.00013 -0.00011 1.82944 A5 1.93542 0.00014 0.00002 0.00111 0.00113 1.93655 A6 1.25275 0.00022 0.00030 0.00255 0.00285 1.25560 A7 1.83024 -0.00023 -0.00003 -0.00113 -0.00117 1.82908 A8 2.12322 -0.00008 0.00001 -0.00016 -0.00015 2.12307 A9 2.06268 0.00016 -0.00002 0.00009 0.00007 2.06275 A10 2.08919 -0.00009 0.00002 -0.00004 -0.00003 2.08916 A11 2.07646 0.00004 -0.00002 0.00002 0.00000 2.07646 A12 2.16306 0.00005 0.00004 0.00013 0.00018 2.16324 A13 2.04342 -0.00009 -0.00003 -0.00014 -0.00017 2.04325 A14 2.07895 -0.00002 -0.00002 -0.00002 -0.00004 2.07891 A15 2.11884 0.00002 0.00002 0.00002 0.00004 2.11887 A16 2.08539 0.00000 0.00000 0.00000 0.00001 2.08540 A17 2.10004 0.00001 0.00000 0.00001 0.00002 2.10006 A18 2.08455 -0.00002 -0.00001 -0.00004 -0.00005 2.08451 A19 2.09846 0.00001 0.00001 0.00003 0.00003 2.09849 A20 2.07923 0.00000 -0.00001 0.00008 0.00007 2.07930 A21 2.11770 0.00003 0.00000 0.00000 -0.00001 2.11769 A22 2.08626 -0.00004 0.00001 -0.00007 -0.00006 2.08620 A23 2.07701 0.00001 0.00000 0.00005 0.00005 2.07707 A24 2.13153 0.00016 -0.00001 0.00014 0.00013 2.13166 A25 2.07255 -0.00017 0.00002 -0.00020 -0.00018 2.07237 A26 1.89914 0.00000 0.00002 0.00001 0.00003 1.89917 A27 1.97096 0.00000 -0.00008 0.00006 -0.00002 1.97094 A28 1.93568 -0.00001 0.00004 -0.00014 -0.00010 1.93559 A29 1.84629 0.00002 -0.00003 -0.00001 -0.00003 1.84625 A30 1.88442 0.00002 -0.00012 0.00000 -0.00012 1.88430 A31 1.92312 -0.00003 0.00016 0.00008 0.00023 1.92336 A32 1.93638 0.00003 -0.00002 0.00006 0.00004 1.93642 A33 1.90676 0.00001 0.00009 0.00026 0.00035 1.90712 A34 1.94852 -0.00005 -0.00001 -0.00028 -0.00029 1.94823 A35 1.89422 0.00000 -0.00007 -0.00007 -0.00014 1.89408 A36 1.88932 0.00000 -0.00002 -0.00004 -0.00006 1.88926 A37 1.88723 0.00001 0.00003 0.00006 0.00009 1.88732 A38 1.92136 0.00000 0.00011 0.00021 0.00032 1.92168 A39 1.92584 0.00004 0.00001 0.00021 0.00021 1.92606 A40 1.94548 0.00001 -0.00001 -0.00001 -0.00002 1.94545 A41 1.89493 -0.00002 -0.00005 -0.00025 -0.00030 1.89462 A42 1.88344 0.00000 -0.00002 -0.00001 -0.00003 1.88340 A43 1.89146 -0.00002 -0.00004 -0.00016 -0.00020 1.89126 A44 1.89294 0.00002 -0.00009 -0.00007 -0.00016 1.89278 A45 2.01064 -0.00001 0.00000 -0.00029 -0.00029 2.01036 A46 1.90332 -0.00003 0.00007 0.00013 0.00020 1.90352 A47 1.85720 0.00002 -0.00009 -0.00006 -0.00014 1.85706 A48 1.88488 0.00001 0.00004 0.00024 0.00027 1.88515 A49 1.91073 -0.00001 0.00007 0.00007 0.00014 1.91087 A50 1.95489 0.00003 -0.00004 -0.00017 -0.00021 1.95468 A51 1.90362 0.00000 0.00000 0.00006 0.00006 1.90368 A52 1.94896 -0.00004 0.00013 0.00006 0.00019 1.94915 A53 1.88979 -0.00001 -0.00003 -0.00002 -0.00005 1.88974 A54 1.88956 -0.00001 0.00001 0.00006 0.00007 1.88963 A55 1.87443 0.00003 -0.00007 0.00000 -0.00007 1.87436 A56 1.91566 -0.00002 0.00003 -0.00007 -0.00004 1.91563 A57 1.92886 0.00001 -0.00001 -0.00002 -0.00003 1.92883 A58 1.93814 0.00002 0.00008 0.00032 0.00040 1.93854 A59 1.89275 0.00000 -0.00004 -0.00008 -0.00012 1.89263 A60 1.89292 0.00000 -0.00006 -0.00014 -0.00020 1.89272 A61 1.89450 -0.00001 -0.00002 -0.00002 -0.00004 1.89446 A62 2.19382 0.00021 0.00006 0.00009 0.00015 2.19397 A63 2.01307 -0.00022 -0.00002 -0.00018 -0.00019 2.01288 A64 2.07570 0.00001 -0.00003 0.00014 0.00011 2.07581 A65 2.07736 -0.00004 0.00001 0.00000 0.00001 2.07736 A66 2.17226 0.00014 0.00004 -0.00019 -0.00015 2.17211 A67 2.03356 -0.00010 -0.00005 0.00020 0.00015 2.03371 A68 2.07144 -0.00001 0.00001 0.00006 0.00006 2.07151 A69 2.12339 0.00002 0.00002 -0.00004 -0.00002 2.12337 A70 2.08832 0.00000 -0.00003 -0.00002 -0.00004 2.08827 A71 2.10068 -0.00001 0.00000 -0.00006 -0.00006 2.10062 A72 2.08429 0.00001 -0.00002 0.00000 -0.00002 2.08426 A73 2.09815 0.00000 0.00002 0.00006 0.00008 2.09823 A74 2.08172 0.00002 -0.00001 0.00010 0.00009 2.08181 A75 2.11955 -0.00002 0.00001 -0.00007 -0.00007 2.11948 A76 2.08189 0.00000 0.00000 -0.00003 -0.00003 2.08186 A77 2.08425 0.00004 0.00002 0.00000 0.00002 2.08427 A78 2.13501 -0.00007 0.00007 -0.00004 0.00004 2.13505 A79 2.06186 0.00003 -0.00009 -0.00005 -0.00014 2.06173 A80 1.89380 0.00000 -0.00002 -0.00017 -0.00019 1.89361 A81 1.93913 0.00008 0.00002 0.00040 0.00043 1.93956 A82 1.96319 -0.00005 -0.00004 -0.00030 -0.00034 1.96285 A83 1.87616 -0.00002 0.00003 -0.00014 -0.00010 1.87605 A84 1.87763 0.00005 0.00000 0.00014 0.00014 1.87777 A85 1.91078 -0.00006 0.00001 0.00005 0.00006 1.91084 A86 1.93965 0.00001 0.00005 0.00006 0.00011 1.93976 A87 1.92083 0.00001 0.00002 0.00004 0.00005 1.92088 A88 1.92398 -0.00004 -0.00002 -0.00022 -0.00024 1.92374 A89 1.88764 -0.00001 -0.00001 -0.00003 -0.00004 1.88760 A90 1.89710 0.00002 0.00001 0.00021 0.00022 1.89732 A91 1.89360 0.00001 -0.00004 -0.00006 -0.00010 1.89349 A92 1.94342 -0.00004 0.00003 -0.00027 -0.00024 1.94319 A93 1.91127 0.00000 -0.00001 0.00005 0.00003 1.91130 A94 1.94426 0.00002 0.00004 0.00007 0.00011 1.94438 A95 1.88166 0.00002 -0.00002 0.00005 0.00004 1.88169 A96 1.88822 0.00001 -0.00002 0.00008 0.00006 1.88828 A97 1.89324 0.00000 -0.00002 0.00002 0.00000 1.89324 A98 1.88837 0.00001 0.00005 0.00028 0.00032 1.88869 A99 1.99350 0.00003 -0.00002 0.00004 0.00002 1.99353 A100 1.91014 -0.00002 -0.00004 -0.00014 -0.00018 1.90996 A101 1.85309 0.00000 -0.00001 -0.00004 -0.00006 1.85303 A102 1.87374 0.00000 -0.00006 -0.00038 -0.00044 1.87330 A103 1.93979 -0.00002 0.00008 0.00022 0.00030 1.94009 A104 1.94274 0.00000 0.00003 0.00005 0.00008 1.94282 A105 1.90506 0.00001 0.00002 0.00015 0.00017 1.90523 A106 1.95637 -0.00004 0.00008 -0.00009 -0.00001 1.95636 A107 1.88812 0.00000 -0.00004 -0.00009 -0.00013 1.88799 A108 1.89077 0.00002 -0.00005 0.00002 -0.00003 1.89074 A109 1.87851 0.00001 -0.00005 -0.00005 -0.00010 1.87841 A110 1.92497 -0.00002 0.00008 0.00011 0.00019 1.92516 A111 1.92624 0.00000 0.00001 -0.00005 -0.00004 1.92621 A112 1.93095 0.00002 -0.00001 0.00001 0.00000 1.93094 A113 1.89319 0.00001 -0.00002 0.00003 0.00001 1.89319 A114 1.89451 0.00001 -0.00004 0.00001 -0.00003 1.89448 A115 1.89306 -0.00002 -0.00002 -0.00011 -0.00014 1.89292 A116 2.12278 0.00049 -0.00015 0.00050 0.00035 2.12313 A117 2.06296 -0.00042 0.00020 -0.00038 -0.00019 2.06277 A118 2.08915 -0.00007 -0.00003 -0.00015 -0.00018 2.08897 A119 2.07655 -0.00006 0.00003 -0.00005 -0.00002 2.07653 A120 2.16319 0.00030 0.00003 0.00050 0.00053 2.16372 A121 2.04321 -0.00023 -0.00006 -0.00045 -0.00051 2.04270 A122 2.07889 -0.00003 -0.00003 -0.00010 -0.00012 2.07877 A123 2.11881 0.00006 0.00000 0.00007 0.00007 2.11888 A124 2.08548 -0.00002 0.00003 0.00002 0.00005 2.08553 A125 2.09995 0.00002 0.00002 0.00014 0.00016 2.10011 A126 2.08455 -0.00002 -0.00002 -0.00008 -0.00009 2.08446 A127 2.09855 -0.00001 -0.00001 -0.00006 -0.00007 2.09848 A128 2.07931 0.00001 -0.00006 0.00006 0.00001 2.07931 A129 2.11773 -0.00002 0.00004 -0.00004 0.00000 2.11774 A130 2.08615 0.00001 0.00001 -0.00002 -0.00001 2.08614 A131 2.07695 0.00011 -0.00003 0.00022 0.00018 2.07713 A132 2.13180 -0.00019 0.00003 -0.00025 -0.00023 2.13158 A133 2.07230 0.00008 0.00000 0.00006 0.00006 2.07236 A134 1.89917 0.00004 0.00000 0.00013 0.00013 1.89930 A135 1.97093 -0.00005 -0.00005 -0.00012 -0.00017 1.97076 A136 1.93570 -0.00002 0.00005 -0.00013 -0.00008 1.93562 A137 1.84646 0.00002 -0.00005 -0.00011 -0.00016 1.84630 A138 1.88488 -0.00002 -0.00003 -0.00006 -0.00010 1.88478 A139 1.92252 0.00004 0.00008 0.00030 0.00037 1.92290 A140 1.93669 0.00002 0.00006 0.00000 0.00006 1.93675 A141 1.90674 0.00001 0.00005 0.00012 0.00017 1.90691 A142 1.94831 -0.00006 -0.00005 -0.00029 -0.00033 1.94797 A143 1.89436 0.00000 -0.00005 -0.00004 -0.00009 1.89427 A144 1.88919 0.00001 -0.00002 0.00008 0.00006 1.88925 A145 1.88713 0.00002 0.00001 0.00014 0.00014 1.88728 A146 1.92115 0.00002 0.00002 0.00010 0.00011 1.92126 A147 1.92607 0.00000 0.00003 0.00012 0.00016 1.92623 A148 1.94585 -0.00003 0.00000 -0.00021 -0.00021 1.94565 A149 1.89473 -0.00001 -0.00002 -0.00004 -0.00007 1.89466 A150 1.88351 0.00000 -0.00006 -0.00013 -0.00019 1.88332 A151 1.89118 0.00001 0.00003 0.00016 0.00019 1.89136 A152 1.89303 0.00000 0.00006 0.00006 0.00012 1.89315 A153 2.01041 -0.00001 0.00001 -0.00033 -0.00032 2.01009 A154 1.90338 -0.00004 0.00002 -0.00001 0.00001 1.90339 A155 1.85720 0.00001 -0.00004 0.00008 0.00004 1.85724 A156 1.88538 -0.00003 0.00002 -0.00027 -0.00025 1.88514 A157 1.91037 0.00006 -0.00006 0.00045 0.00039 1.91076 A158 1.95472 0.00003 0.00002 -0.00011 -0.00009 1.95463 A159 1.90385 -0.00002 0.00003 0.00001 0.00005 1.90390 A160 1.94896 -0.00003 0.00004 -0.00004 0.00000 1.94896 A161 1.88978 0.00000 -0.00002 0.00003 0.00001 1.88979 A162 1.88948 0.00000 -0.00004 0.00004 0.00000 1.88948 A163 1.87446 0.00002 -0.00004 0.00007 0.00003 1.87450 A164 1.91531 0.00002 0.00003 0.00025 0.00029 1.91560 A165 1.92902 -0.00002 -0.00003 -0.00018 -0.00021 1.92881 A166 1.93853 -0.00003 0.00008 -0.00007 0.00001 1.93854 A167 1.89267 0.00001 -0.00004 0.00000 -0.00003 1.89264 A168 1.89289 0.00000 -0.00005 -0.00012 -0.00017 1.89273 A169 1.89440 0.00002 0.00000 0.00011 0.00011 1.89451 A170 2.19408 0.00004 0.00001 0.00011 0.00011 2.19420 A171 2.01276 -0.00001 -0.00003 -0.00021 -0.00025 2.01252 A172 2.07581 -0.00003 0.00002 0.00016 0.00018 2.07598 A173 2.07729 0.00000 -0.00001 -0.00007 -0.00008 2.07721 A174 2.17237 0.00005 0.00006 0.00033 0.00039 2.17276 A175 2.03353 -0.00006 -0.00005 -0.00027 -0.00031 2.03321 A176 2.07132 0.00001 -0.00001 -0.00001 -0.00001 2.07130 A177 2.12331 0.00002 0.00001 0.00008 0.00009 2.12340 A178 2.08852 -0.00003 -0.00001 -0.00007 -0.00007 2.08845 A179 2.10073 -0.00001 0.00000 -0.00007 -0.00007 2.10066 A180 2.08444 -0.00001 -0.00003 -0.00013 -0.00016 2.08428 A181 2.09795 0.00002 0.00004 0.00020 0.00023 2.09818 A182 2.08171 0.00000 0.00003 0.00022 0.00025 2.08196 A183 2.11942 0.00002 0.00002 -0.00002 0.00000 2.11942 A184 2.08202 -0.00002 -0.00005 -0.00021 -0.00026 2.08176 A185 2.08430 0.00000 -0.00002 0.00000 -0.00002 2.08429 A186 2.13451 0.00010 0.00020 0.00064 0.00083 2.13534 A187 2.06221 -0.00010 -0.00019 -0.00065 -0.00084 2.06137 A188 1.89393 -0.00001 0.00010 0.00029 0.00039 1.89432 A189 1.93978 0.00002 -0.00003 0.00014 0.00011 1.93990 A190 1.96260 0.00001 -0.00001 -0.00023 -0.00024 1.96236 A191 1.87579 0.00003 0.00005 0.00016 0.00021 1.87601 A192 1.87781 0.00001 0.00001 0.00028 0.00028 1.87809 A193 1.91076 -0.00006 -0.00011 -0.00060 -0.00071 1.91005 A194 1.93962 0.00003 0.00010 0.00040 0.00050 1.94012 A195 1.92094 -0.00001 0.00003 -0.00005 -0.00001 1.92092 A196 1.92399 -0.00004 -0.00004 -0.00027 -0.00031 1.92369 A197 1.88746 0.00000 -0.00001 0.00005 0.00003 1.88749 A198 1.89728 0.00000 -0.00004 -0.00003 -0.00007 1.89721 A199 1.89350 0.00002 -0.00004 -0.00010 -0.00015 1.89335 A200 1.94299 0.00000 -0.00002 -0.00029 -0.00031 1.94269 A201 1.91146 -0.00003 -0.00005 -0.00019 -0.00024 1.91123 A202 1.94432 0.00001 0.00014 0.00048 0.00061 1.94493 A203 1.88168 0.00001 -0.00005 0.00001 -0.00003 1.88164 A204 1.88834 0.00000 0.00001 0.00005 0.00006 1.88840 A205 1.89328 0.00001 -0.00004 -0.00007 -0.00011 1.89317 A206 1.88881 0.00002 0.00001 -0.00003 -0.00002 1.88879 A207 1.99370 -0.00003 -0.00003 -0.00025 -0.00029 1.99342 A208 1.91002 -0.00004 -0.00001 0.00003 0.00002 1.91004 A209 1.85352 -0.00002 0.00011 -0.00003 0.00008 1.85360 A210 1.87353 -0.00001 -0.00016 -0.00040 -0.00056 1.87297 A211 1.93906 0.00007 0.00008 0.00065 0.00073 1.93979 A212 1.94296 -0.00002 0.00008 -0.00005 0.00003 1.94299 A213 1.90530 -0.00001 0.00006 0.00004 0.00009 1.90540 A214 1.95579 0.00002 0.00005 0.00018 0.00023 1.95601 A215 1.88802 0.00001 -0.00006 -0.00006 -0.00012 1.88790 A216 1.89100 -0.00001 -0.00008 -0.00011 -0.00018 1.89081 A217 1.87850 0.00000 -0.00006 -0.00001 -0.00007 1.87843 A218 1.92451 0.00004 0.00015 0.00061 0.00076 1.92527 A219 1.92599 0.00001 0.00000 0.00003 0.00003 1.92602 A220 1.93147 -0.00003 -0.00012 -0.00060 -0.00071 1.93076 A221 1.89335 -0.00002 -0.00002 -0.00004 -0.00006 1.89329 A222 1.89486 -0.00001 -0.00008 -0.00025 -0.00033 1.89453 A223 1.89274 0.00001 0.00006 0.00025 0.00031 1.89305 D1 -2.75595 -0.00003 -0.00007 0.00020 0.00013 -2.75582 D2 1.79293 -0.00008 -0.00014 0.00002 -0.00012 1.79281 D3 -2.75552 -0.00021 -0.00045 0.00066 0.00021 -2.75531 D4 1.79270 0.00002 -0.00051 0.00136 0.00085 1.79355 D5 0.84447 -0.00018 -0.00043 -0.00140 -0.00183 0.84264 D6 -2.43400 -0.00024 -0.00037 -0.00233 -0.00270 -2.43671 D7 2.16882 0.00005 -0.00035 -0.00074 -0.00108 2.16774 D8 -1.10965 -0.00001 -0.00029 -0.00167 -0.00196 -1.11161 D9 1.31296 -0.00004 0.00012 0.00121 0.00133 1.31429 D10 -1.79123 -0.00007 -0.00020 -0.00064 -0.00085 -1.79208 D11 -0.56497 -0.00008 0.00017 0.00143 0.00160 -0.56337 D12 2.61402 -0.00011 -0.00015 -0.00043 -0.00058 2.61344 D13 0.84452 -0.00012 0.00002 -0.00018 -0.00016 0.84436 D14 -2.43559 -0.00013 0.00018 -0.00046 -0.00028 -2.43587 D15 2.16780 0.00006 0.00034 0.00242 0.00276 2.17056 D16 -1.11231 0.00006 0.00050 0.00214 0.00264 -1.10968 D17 1.31503 0.00009 -0.00057 0.00115 0.00058 1.31561 D18 -1.79088 0.00010 -0.00055 -0.00040 -0.00095 -1.79182 D19 -0.56156 -0.00016 -0.00065 -0.00078 -0.00142 -0.56298 D20 2.61572 -0.00015 -0.00062 -0.00233 -0.00295 2.61277 D21 3.07977 -0.00001 -0.00006 -0.00081 -0.00087 3.07890 D22 -0.08679 0.00000 0.00002 -0.00039 -0.00037 -0.08716 D23 0.07709 0.00003 -0.00011 0.00013 0.00001 0.07710 D24 -3.08946 0.00004 -0.00004 0.00055 0.00051 -3.08895 D25 -3.07314 0.00002 0.00009 0.00098 0.00107 -3.07207 D26 -0.00191 -0.00003 0.00026 0.00073 0.00099 -0.00092 D27 -0.06567 -0.00003 0.00015 0.00005 0.00020 -0.06547 D28 3.00556 -0.00009 0.00032 -0.00020 0.00012 3.00568 D29 3.10980 0.00000 -0.00002 0.00000 -0.00002 3.10978 D30 -0.03432 -0.00001 -0.00001 -0.00028 -0.00029 -0.03461 D31 -0.00853 -0.00001 -0.00009 -0.00040 -0.00049 -0.00902 D32 3.13053 -0.00003 -0.00008 -0.00068 -0.00076 3.12977 D33 0.24623 -0.00001 -0.00029 -0.00112 -0.00140 0.24483 D34 2.29067 0.00002 -0.00036 -0.00108 -0.00144 2.28922 D35 -1.82411 -0.00003 -0.00018 -0.00104 -0.00122 -1.82533 D36 -2.91989 0.00001 -0.00021 -0.00070 -0.00091 -2.92080 D37 -0.87545 0.00003 -0.00028 -0.00067 -0.00095 -0.87640 D38 1.29296 -0.00001 -0.00010 -0.00062 -0.00073 1.29223 D39 3.13877 0.00000 0.00004 0.00028 0.00032 3.13909 D40 -0.02035 -0.00001 0.00009 0.00024 0.00033 -0.02002 D41 -0.00536 -0.00001 0.00004 0.00001 0.00005 -0.00531 D42 3.11870 -0.00002 0.00010 -0.00004 0.00006 3.11876 D43 -3.11122 0.00002 0.00000 0.00024 0.00024 -3.11097 D44 0.03231 0.00001 -0.00005 -0.00005 -0.00011 0.03220 D45 0.01286 0.00001 0.00006 0.00020 0.00025 0.01312 D46 -3.12680 -0.00001 0.00000 -0.00010 -0.00009 -3.12690 D47 0.01080 0.00002 -0.00007 -0.00009 -0.00016 0.01064 D48 -3.06284 0.00006 -0.00023 0.00014 -0.00009 -3.06293 D49 -3.12886 0.00000 -0.00012 -0.00039 -0.00051 -3.12937 D50 0.08069 0.00004 -0.00028 -0.00016 -0.00044 0.08025 D51 0.59869 0.00003 -0.00041 -0.00045 -0.00086 0.59783 D52 2.67725 0.00005 -0.00059 -0.00075 -0.00134 2.67591 D53 -1.44993 0.00002 -0.00044 -0.00076 -0.00121 -1.45113 D54 -2.61309 -0.00002 -0.00024 -0.00069 -0.00093 -2.61402 D55 -0.53453 0.00001 -0.00042 -0.00099 -0.00141 -0.53594 D56 1.62148 -0.00003 -0.00027 -0.00101 -0.00128 1.62020 D57 -0.94929 0.00000 0.00059 0.00382 0.00441 -0.94488 D58 -3.03692 -0.00002 0.00063 0.00370 0.00433 -3.03259 D59 1.15976 -0.00001 0.00054 0.00362 0.00416 1.16392 D60 1.12608 0.00001 0.00055 0.00386 0.00441 1.13049 D61 -0.96155 -0.00001 0.00059 0.00374 0.00433 -0.95722 D62 -3.04806 0.00000 0.00050 0.00366 0.00416 -3.04390 D63 -3.12456 0.00003 0.00047 0.00389 0.00437 -3.12020 D64 1.07099 0.00001 0.00052 0.00377 0.00429 1.07528 D65 -1.01552 0.00002 0.00042 0.00370 0.00412 -1.01140 D66 -1.12682 0.00001 0.00036 0.00173 0.00208 -1.12473 D67 3.06516 0.00002 0.00034 0.00178 0.00212 3.06728 D68 0.96263 0.00001 0.00039 0.00185 0.00224 0.96487 D69 3.07715 0.00000 0.00038 0.00180 0.00218 3.07933 D70 0.98594 0.00001 0.00037 0.00185 0.00222 0.98815 D71 -1.11659 0.00001 0.00042 0.00192 0.00234 -1.11425 D72 1.06857 -0.00001 0.00039 0.00177 0.00216 1.07074 D73 -1.02264 -0.00001 0.00038 0.00182 0.00220 -1.02044 D74 -3.12517 -0.00001 0.00043 0.00189 0.00232 -3.12285 D75 -0.91809 -0.00002 0.00008 0.00004 0.00012 -0.91797 D76 -3.00973 -0.00003 0.00015 0.00012 0.00027 -3.00946 D77 1.20459 -0.00004 0.00016 0.00004 0.00020 1.20479 D78 1.18019 0.00001 -0.00010 -0.00026 -0.00036 1.17983 D79 -0.91146 0.00000 -0.00003 -0.00018 -0.00021 -0.91166 D80 -2.98032 -0.00001 -0.00002 -0.00026 -0.00028 -2.98060 D81 -3.07017 0.00003 -0.00007 0.00002 -0.00005 -3.07022 D82 1.12137 0.00002 0.00000 0.00010 0.00010 1.12148 D83 -0.94750 0.00001 0.00001 0.00002 0.00003 -0.94746 D84 -1.10740 0.00002 -0.00001 0.00083 0.00082 -1.10658 D85 3.08899 0.00003 0.00002 0.00098 0.00101 3.08999 D86 0.98546 0.00002 0.00000 0.00081 0.00081 0.98626 D87 3.12207 0.00000 0.00004 0.00070 0.00074 3.12282 D88 1.03528 0.00001 0.00007 0.00086 0.00093 1.03621 D89 -1.06825 0.00000 0.00005 0.00068 0.00073 -1.06752 D90 1.10684 -0.00002 0.00009 0.00060 0.00069 1.10754 D91 -0.97995 -0.00001 0.00012 0.00076 0.00088 -0.97907 D92 -3.08349 -0.00002 0.00010 0.00058 0.00068 -3.08281 D93 3.11400 0.00000 -0.00027 -0.00155 -0.00182 3.11218 D94 -0.02296 -0.00001 -0.00039 -0.00191 -0.00230 -0.02525 D95 -0.06621 0.00003 0.00006 0.00036 0.00042 -0.06579 D96 3.08002 0.00001 -0.00006 0.00000 -0.00006 3.07996 D97 -3.12257 0.00000 0.00017 0.00092 0.00108 -3.12149 D98 -0.05124 -0.00004 0.00018 -0.00040 -0.00023 -0.05146 D99 0.05372 -0.00003 -0.00013 -0.00080 -0.00094 0.05278 D100 3.12506 -0.00007 -0.00012 -0.00213 -0.00225 3.12281 D101 -3.11570 0.00000 0.00000 0.00027 0.00027 -3.11544 D102 0.03465 0.00000 0.00003 0.00021 0.00024 0.03489 D103 0.02161 0.00001 0.00011 0.00060 0.00070 0.02232 D104 -3.11122 0.00001 0.00013 0.00054 0.00068 -3.11054 D105 -0.12912 0.00001 0.00006 0.00121 0.00127 -0.12785 D106 1.92985 0.00004 0.00010 0.00117 0.00127 1.93112 D107 -2.20427 -0.00001 0.00010 0.00133 0.00142 -2.20284 D108 3.01701 0.00000 -0.00006 0.00086 0.00080 3.01781 D109 -1.20721 0.00002 -0.00002 0.00082 0.00081 -1.20640 D110 0.94186 -0.00003 -0.00002 0.00098 0.00096 0.94282 D111 3.13960 0.00000 -0.00008 -0.00034 -0.00042 3.13918 D112 0.01079 -0.00001 -0.00003 -0.00035 -0.00038 0.01040 D113 0.00686 0.00000 -0.00005 -0.00040 -0.00045 0.00641 D114 -3.12196 -0.00001 0.00000 -0.00041 -0.00041 -3.12237 D115 3.12553 0.00002 0.00012 0.00076 0.00087 3.12641 D116 -0.02412 0.00000 -0.00005 -0.00011 -0.00016 -0.02428 D117 -0.00330 0.00001 0.00017 0.00075 0.00091 -0.00239 D118 3.13023 -0.00001 0.00000 -0.00011 -0.00011 3.13012 D119 -0.00864 0.00002 0.00013 0.00069 0.00082 -0.00783 D120 -3.08292 0.00006 0.00011 0.00195 0.00207 -3.08085 D121 3.12489 0.00000 -0.00004 -0.00017 -0.00021 3.12468 D122 0.05061 0.00004 -0.00005 0.00109 0.00104 0.05165 D123 0.44723 -0.00001 -0.00025 -0.00272 -0.00296 0.44426 D124 2.50661 0.00002 -0.00024 -0.00256 -0.00280 2.50381 D125 -1.58928 0.00000 -0.00018 -0.00234 -0.00252 -1.59180 D126 -2.76376 -0.00004 -0.00023 -0.00402 -0.00425 -2.76801 D127 -0.70438 -0.00002 -0.00023 -0.00386 -0.00409 -0.70847 D128 1.48292 -0.00004 -0.00016 -0.00365 -0.00381 1.47911 D129 -0.99808 -0.00003 0.00022 -0.00014 0.00008 -0.99800 D130 -3.08868 -0.00003 0.00020 -0.00018 0.00002 -3.08865 D131 1.10646 -0.00003 0.00026 0.00001 0.00027 1.10673 D132 1.07155 0.00000 0.00023 -0.00021 0.00002 1.07157 D133 -1.01905 0.00000 0.00021 -0.00024 -0.00003 -1.01908 D134 -3.10710 0.00001 0.00026 -0.00005 0.00021 -3.10688 D135 3.10622 0.00002 0.00025 -0.00009 0.00017 3.10639 D136 1.01562 0.00002 0.00023 -0.00012 0.00011 1.01573 D137 -1.07242 0.00002 0.00028 0.00007 0.00035 -1.07207 D138 -1.15442 -0.00002 -0.00009 -0.00216 -0.00225 -1.15667 D139 3.04944 -0.00001 -0.00008 -0.00209 -0.00217 3.04727 D140 0.95517 -0.00002 -0.00007 -0.00219 -0.00226 0.95291 D141 3.04418 -0.00002 -0.00004 -0.00186 -0.00190 3.04228 D142 0.96485 -0.00001 -0.00003 -0.00179 -0.00182 0.96303 D143 -1.12942 -0.00002 -0.00001 -0.00190 -0.00191 -1.13133 D144 1.01044 0.00001 -0.00008 -0.00181 -0.00189 1.00855 D145 -1.06889 0.00002 -0.00007 -0.00174 -0.00181 -1.07069 D146 3.12003 0.00001 -0.00006 -0.00184 -0.00190 3.11813 D147 -0.91904 -0.00002 0.00012 0.00103 0.00115 -0.91789 D148 -3.00195 -0.00002 0.00014 0.00101 0.00114 -3.00081 D149 1.20179 -0.00002 0.00013 0.00103 0.00116 1.20295 D150 1.16038 0.00001 0.00016 0.00136 0.00153 1.16191 D151 -0.92253 0.00001 0.00018 0.00135 0.00152 -0.92101 D152 -3.00197 0.00001 0.00017 0.00137 0.00154 -3.00044 D153 -3.09061 0.00000 0.00012 0.00100 0.00112 -3.08949 D154 1.10966 0.00000 0.00014 0.00098 0.00112 1.11078 D155 -0.96978 0.00000 0.00013 0.00100 0.00113 -0.96864 D156 -1.08802 -0.00001 -0.00048 -0.00209 -0.00257 -1.09059 D157 3.10356 -0.00001 -0.00051 -0.00216 -0.00268 3.10088 D158 1.00826 0.00000 -0.00049 -0.00200 -0.00248 1.00578 D159 -3.13375 -0.00001 -0.00048 -0.00213 -0.00261 -3.13636 D160 1.05783 -0.00001 -0.00051 -0.00221 -0.00272 1.05511 D161 -1.03746 0.00000 -0.00049 -0.00204 -0.00253 -1.03999 D162 1.12996 0.00000 -0.00047 -0.00198 -0.00245 1.12751 D163 -0.96165 0.00000 -0.00050 -0.00205 -0.00256 -0.96421 D164 -3.05694 0.00001 -0.00048 -0.00188 -0.00236 -3.05931 D165 3.07820 -0.00002 0.00025 0.00010 0.00035 3.07854 D166 -0.08723 -0.00002 0.00018 0.00014 0.00032 -0.08691 D167 0.07716 0.00001 0.00006 0.00040 0.00047 0.07763 D168 -3.08826 0.00001 0.00000 0.00044 0.00044 -3.08782 D169 -3.07173 -0.00003 -0.00026 0.00013 -0.00013 -3.07186 D170 -0.00118 -0.00002 -0.00031 0.00042 0.00011 -0.00107 D171 -0.06591 0.00001 -0.00011 -0.00009 -0.00020 -0.06611 D172 3.00465 0.00002 -0.00017 0.00020 0.00003 3.00468 D173 3.11000 0.00000 -0.00007 -0.00021 -0.00028 3.10972 D174 -0.03430 -0.00003 0.00002 -0.00042 -0.00040 -0.03470 D175 -0.00939 -0.00001 -0.00001 -0.00026 -0.00027 -0.00966 D176 3.12950 -0.00003 0.00008 -0.00047 -0.00039 3.12910 D177 0.24494 0.00002 -0.00043 0.00225 0.00182 0.24676 D178 2.28958 0.00003 -0.00051 0.00212 0.00161 2.29119 D179 -1.82599 0.00003 -0.00041 0.00232 0.00191 -1.82409 D180 -2.92007 0.00002 -0.00049 0.00229 0.00180 -2.91827 D181 -0.87542 0.00004 -0.00058 0.00216 0.00158 -0.87384 D182 1.29219 0.00003 -0.00048 0.00236 0.00189 1.29407 D183 3.13902 0.00001 0.00004 0.00037 0.00040 3.13942 D184 -0.02030 0.00001 -0.00005 0.00011 0.00005 -0.02024 D185 -0.00529 -0.00002 0.00012 0.00016 0.00028 -0.00501 D186 3.11858 -0.00001 0.00004 -0.00011 -0.00007 3.11851 D187 -3.11060 -0.00001 0.00006 -0.00034 -0.00028 -3.11088 D188 0.03207 0.00002 0.00000 0.00022 0.00023 0.03230 D189 0.01329 -0.00001 -0.00003 -0.00060 -0.00063 0.01266 D190 -3.12723 0.00002 -0.00008 -0.00003 -0.00012 -3.12735 D191 0.01112 -0.00003 0.00008 -0.00022 -0.00015 0.01098 D192 -3.06188 -0.00002 0.00013 -0.00049 -0.00036 -3.06224 D193 -3.12939 0.00000 0.00002 0.00034 0.00036 -3.12902 D194 0.08080 0.00001 0.00008 0.00007 0.00015 0.08094 D195 0.59787 -0.00001 -0.00060 0.00127 0.00067 0.59853 D196 2.67634 0.00000 -0.00060 0.00120 0.00060 2.67694 D197 -1.45143 0.00004 -0.00066 0.00155 0.00089 -1.45054 D198 -2.61458 0.00000 -0.00066 0.00156 0.00091 -2.61367 D199 -0.53611 0.00001 -0.00066 0.00150 0.00084 -0.53526 D200 1.61931 0.00006 -0.00072 0.00185 0.00113 1.62044 D201 -0.94679 -0.00001 0.00008 -0.00032 -0.00024 -0.94703 D202 -3.03478 -0.00002 0.00008 -0.00035 -0.00027 -3.03505 D203 1.16216 -0.00002 0.00007 -0.00042 -0.00035 1.16181 D204 1.12870 0.00002 0.00002 -0.00030 -0.00028 1.12842 D205 -0.95928 0.00000 0.00002 -0.00033 -0.00031 -0.95959 D206 -3.04553 0.00000 0.00001 -0.00040 -0.00039 -3.04592 D207 -3.12161 0.00002 -0.00001 -0.00029 -0.00029 -3.12190 D208 1.07360 0.00001 -0.00001 -0.00032 -0.00033 1.07327 D209 -1.01265 0.00001 -0.00002 -0.00039 -0.00041 -1.01306 D210 -1.12473 0.00003 -0.00015 0.00052 0.00038 -1.12435 D211 3.06748 0.00002 -0.00015 0.00044 0.00029 3.06777 D212 0.96491 0.00002 -0.00021 0.00029 0.00008 0.96499 D213 3.07891 0.00001 -0.00015 0.00048 0.00032 3.07924 D214 0.98794 0.00000 -0.00015 0.00039 0.00024 0.98817 D215 -1.11464 0.00000 -0.00021 0.00024 0.00003 -1.11461 D216 1.07019 -0.00003 -0.00011 0.00049 0.00037 1.07056 D217 -1.02078 -0.00003 -0.00012 0.00040 0.00028 -1.02050 D218 -3.12336 -0.00003 -0.00018 0.00025 0.00008 -3.12328 D219 -0.91842 0.00000 -0.00010 -0.00076 -0.00086 -0.91928 D220 -3.01010 -0.00001 -0.00010 -0.00075 -0.00085 -3.01095 D221 1.20403 0.00000 -0.00010 -0.00082 -0.00092 1.20310 D222 1.17982 0.00000 -0.00005 -0.00083 -0.00088 1.17895 D223 -0.91185 0.00000 -0.00006 -0.00081 -0.00087 -0.91272 D224 -2.98091 0.00000 -0.00005 -0.00089 -0.00094 -2.98185 D225 -3.07013 0.00001 -0.00008 -0.00087 -0.00095 -3.07108 D226 1.12138 0.00000 -0.00009 -0.00085 -0.00094 1.12045 D227 -0.94768 0.00001 -0.00008 -0.00093 -0.00101 -0.94869 D228 -1.10532 -0.00001 -0.00002 -0.00029 -0.00031 -1.10563 D229 3.09129 -0.00002 0.00003 -0.00035 -0.00032 3.09097 D230 0.98752 -0.00001 0.00000 -0.00032 -0.00032 0.98720 D231 3.12373 0.00002 -0.00010 -0.00022 -0.00032 3.12341 D232 1.03716 0.00001 -0.00006 -0.00027 -0.00033 1.03683 D233 -1.06661 0.00002 -0.00009 -0.00024 -0.00033 -1.06695 D234 1.10842 -0.00001 -0.00003 -0.00041 -0.00044 1.10798 D235 -0.97815 -0.00002 0.00001 -0.00046 -0.00045 -0.97860 D236 -3.08193 -0.00001 -0.00002 -0.00043 -0.00045 -3.08238 D237 3.11240 0.00003 -0.00011 -0.00098 -0.00110 3.11131 D238 -0.02642 0.00004 0.00010 0.00040 0.00050 -0.02592 D239 -0.06605 0.00002 -0.00014 0.00061 0.00048 -0.06557 D240 3.07831 0.00003 0.00008 0.00200 0.00208 3.08039 D241 -3.12295 0.00000 0.00051 0.00199 0.00249 -3.12045 D242 -0.05337 0.00000 0.00031 0.00183 0.00214 -0.05123 D243 0.05175 0.00001 0.00053 0.00055 0.00107 0.05283 D244 3.12134 0.00001 0.00033 0.00039 0.00072 3.12205 D245 -3.11457 -0.00001 -0.00023 -0.00093 -0.00117 -3.11573 D246 0.03617 -0.00003 -0.00026 -0.00127 -0.00154 0.03463 D247 0.02448 -0.00002 -0.00044 -0.00221 -0.00264 0.02184 D248 -3.10797 -0.00004 -0.00047 -0.00255 -0.00301 -3.11098 D249 -0.12902 0.00003 -0.00019 0.00347 0.00328 -0.12574 D250 1.92997 0.00006 -0.00009 0.00392 0.00384 1.93381 D251 -2.20411 0.00001 -0.00026 0.00307 0.00282 -2.20130 D252 3.01528 0.00004 0.00002 0.00482 0.00484 3.02012 D253 -1.20892 0.00008 0.00013 0.00528 0.00540 -1.20352 D254 0.94018 0.00003 -0.00004 0.00443 0.00438 0.94456 D255 3.13877 0.00001 0.00018 0.00082 0.00100 3.13978 D256 0.00942 0.00002 0.00027 0.00073 0.00099 0.01042 D257 0.00641 -0.00001 0.00015 0.00047 0.00063 0.00704 D258 -3.12294 0.00000 0.00024 0.00038 0.00062 -3.12232 D259 3.12560 0.00000 0.00029 0.00140 0.00169 3.12728 D260 -0.02464 0.00001 0.00014 0.00049 0.00063 -0.02401 D261 -0.00377 0.00000 0.00038 0.00130 0.00168 -0.00209 D262 3.12917 0.00001 0.00023 0.00040 0.00062 3.12979 D263 -0.00646 -0.00002 -0.00054 -0.00111 -0.00165 -0.00811 D264 -3.07902 -0.00003 -0.00036 -0.00101 -0.00137 -3.08040 D265 3.12648 -0.00001 -0.00069 -0.00202 -0.00270 3.12378 D266 0.05392 -0.00002 -0.00051 -0.00192 -0.00243 0.05149 D267 0.44770 0.00001 -0.00088 -0.00382 -0.00470 0.44300 D268 2.50805 -0.00002 -0.00076 -0.00403 -0.00479 2.50326 D269 -1.58874 0.00003 -0.00068 -0.00334 -0.00402 -1.59276 D270 -2.76503 0.00002 -0.00107 -0.00395 -0.00502 -2.77005 D271 -0.70468 -0.00001 -0.00095 -0.00416 -0.00511 -0.70979 D272 1.48171 0.00003 -0.00088 -0.00347 -0.00434 1.47737 D273 -1.00024 0.00000 -0.00012 -0.00029 -0.00042 -1.00066 D274 -3.09067 -0.00001 -0.00019 -0.00057 -0.00077 -3.09144 D275 1.10451 0.00000 -0.00014 -0.00025 -0.00038 1.10412 D276 1.06969 0.00001 0.00001 0.00024 0.00025 1.06994 D277 -1.02074 0.00000 -0.00006 -0.00004 -0.00010 -1.02084 D278 -3.10874 0.00001 0.00000 0.00028 0.00028 -3.10846 D279 3.10437 0.00001 -0.00001 0.00033 0.00032 3.10469 D280 1.01394 0.00000 -0.00008 0.00005 -0.00003 1.01391 D281 -1.07407 0.00001 -0.00002 0.00038 0.00035 -1.07371 D282 -1.15755 0.00000 -0.00035 -0.00143 -0.00178 -1.15933 D283 3.04642 0.00000 -0.00025 -0.00114 -0.00139 3.04503 D284 0.95194 0.00000 -0.00025 -0.00124 -0.00149 0.95044 D285 3.04112 0.00000 -0.00046 -0.00183 -0.00230 3.03882 D286 0.96191 0.00000 -0.00037 -0.00154 -0.00191 0.96000 D287 -1.13258 0.00000 -0.00037 -0.00164 -0.00201 -1.13459 D288 1.00772 -0.00001 -0.00047 -0.00185 -0.00233 1.00539 D289 -1.07149 -0.00001 -0.00037 -0.00157 -0.00194 -1.07343 D290 3.11720 -0.00001 -0.00038 -0.00166 -0.00204 3.11516 D291 -0.91957 0.00000 -0.00013 -0.00056 -0.00069 -0.92026 D292 -3.00266 0.00000 -0.00014 -0.00048 -0.00062 -3.00328 D293 1.20130 -0.00001 -0.00013 -0.00060 -0.00074 1.20056 D294 1.16081 0.00000 -0.00006 -0.00077 -0.00083 1.15998 D295 -0.92228 0.00000 -0.00008 -0.00069 -0.00076 -0.92304 D296 -3.00151 -0.00001 -0.00007 -0.00081 -0.00088 -3.00239 D297 -3.09055 0.00001 -0.00015 -0.00092 -0.00108 -3.09163 D298 1.10955 0.00002 -0.00017 -0.00084 -0.00101 1.10853 D299 -0.96968 0.00001 -0.00016 -0.00097 -0.00113 -0.97081 D300 -1.08953 0.00001 0.00041 0.00131 0.00172 -1.08781 D301 3.10230 0.00000 0.00034 0.00095 0.00129 3.10358 D302 1.00722 0.00000 0.00034 0.00101 0.00135 1.00857 D303 -3.13561 0.00001 0.00050 0.00156 0.00205 -3.13356 D304 1.05622 0.00000 0.00042 0.00120 0.00162 1.05784 D305 -1.03885 0.00000 0.00042 0.00125 0.00168 -1.03717 D306 1.12808 0.00000 0.00042 0.00148 0.00190 1.12998 D307 -0.96327 -0.00001 0.00034 0.00112 0.00146 -0.96181 D308 -3.05834 -0.00001 0.00034 0.00118 0.00152 -3.05682 Item Value Threshold Converged? Maximum Force 0.000486 0.000450 NO RMS Force 0.000053 0.000300 YES Maximum Displacement 0.030197 0.001800 NO RMS Displacement 0.005327 0.001200 NO Predicted change in Energy=-4.008535D-06 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 9 00:37:38 2017, MaxMem= 2147483648 cpu: 107.0 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 1.69D-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 -0.001254 -0.000447 -1.098976 2 33 0 -1.866727 -0.130587 0.871947 3 33 0 1.865350 0.130573 0.871298 4 6 0 -3.567180 -0.957127 0.196216 5 6 0 -3.563141 -2.164724 -0.548248 6 6 0 -4.789621 -2.733788 -0.928164 7 1 0 -4.788814 -3.643949 -1.524848 8 6 0 -6.000542 -2.160905 -0.555374 9 1 0 -6.941463 -2.615778 -0.861711 10 6 0 -6.000537 -1.010621 0.231868 11 1 0 -6.950118 -0.583137 0.544549 12 6 0 -4.804087 -0.396494 0.624535 13 6 0 -2.292460 -2.885454 -0.998978 14 1 0 -1.439124 -2.471219 -0.452924 15 6 0 -2.308331 -4.391893 -0.671845 16 1 0 -2.506719 -4.559736 0.393901 17 1 0 -1.330843 -4.826032 -0.917068 18 1 0 -3.073756 -4.923864 -1.251933 19 6 0 -2.042841 -2.670255 -2.505730 20 1 0 -2.850293 -3.130804 -3.091958 21 1 0 -1.089353 -3.127540 -2.804322 22 1 0 -2.008590 -1.603215 -2.758651 23 6 0 -4.869263 0.802387 1.574396 24 1 0 -4.019809 1.460483 1.360844 25 6 0 -6.134639 1.670744 1.447725 26 1 0 -6.312028 1.989949 0.413275 27 1 0 -6.017800 2.567871 2.069578 28 1 0 -7.028383 1.139615 1.802233 29 6 0 -4.731480 0.301307 3.029906 30 1 0 -5.581647 -0.348002 3.281285 31 1 0 -4.722392 1.148793 3.729813 32 1 0 -3.806112 -0.271399 3.163703 33 6 0 -1.872127 1.770410 0.115261 34 6 0 -2.437165 2.168967 -1.137367 35 6 0 -2.393399 3.525142 -1.504635 36 1 0 -2.846684 3.826037 -2.447189 37 6 0 -1.780552 4.478006 -0.702178 38 1 0 -1.757064 5.522805 -1.008531 39 6 0 -1.180767 4.083336 0.494031 40 1 0 -0.689175 4.829048 1.113619 41 6 0 -1.207518 2.751187 0.918586 42 6 0 -3.103713 1.215695 -2.126794 43 1 0 -2.954199 0.192496 -1.776299 44 6 0 -4.622931 1.463138 -2.199021 45 1 0 -5.085609 1.362640 -1.214809 46 1 0 -5.091587 0.734197 -2.873370 47 1 0 -4.825548 2.473050 -2.582343 48 6 0 -2.497685 1.316917 -3.542899 49 1 0 -2.702884 2.295569 -3.996196 50 1 0 -2.942931 0.547655 -4.188308 51 1 0 -1.410278 1.168941 -3.524759 52 6 0 -0.598099 2.416438 2.278693 53 1 0 -0.352792 1.350048 2.290466 54 6 0 0.713091 3.161062 2.583245 55 1 0 1.441073 3.033331 1.773854 56 1 0 1.151316 2.756773 3.504801 57 1 0 0.551423 4.236694 2.735899 58 6 0 -1.645758 2.659105 3.384087 59 1 0 -1.932336 3.719870 3.411715 60 1 0 -1.236513 2.383283 4.366056 61 1 0 -2.545289 2.059535 3.202150 62 6 0 3.565708 0.957558 0.195786 63 6 0 3.561741 2.166416 -0.546841 64 6 0 4.788167 2.735845 -0.926257 65 1 0 4.787171 3.646905 -1.521558 66 6 0 5.999130 2.162229 -0.554674 67 1 0 6.940055 2.617554 -0.860329 68 6 0 5.999131 1.010966 0.231056 69 1 0 6.948708 0.582889 0.542918 70 6 0 4.802692 0.396502 0.623298 71 6 0 2.291648 2.889006 -0.995691 72 1 0 1.438388 2.476190 -0.448440 73 6 0 2.310587 4.395426 -0.668562 74 1 0 2.508687 4.563206 0.397243 75 1 0 1.334235 4.831529 -0.914726 76 1 0 3.077587 4.925524 -1.248387 77 6 0 2.039983 2.674973 -2.502300 78 1 0 2.847790 3.134576 -3.088815 79 1 0 1.087012 3.134091 -2.799816 80 1 0 2.003851 1.608205 -2.755947 81 6 0 4.867937 -0.803059 1.572318 82 1 0 4.018788 -1.461519 1.358346 83 6 0 6.134000 -1.670533 1.445368 84 1 0 6.311207 -1.989815 0.410888 85 1 0 6.018364 -2.567592 2.067534 86 1 0 7.027429 -1.138335 1.799133 87 6 0 4.729792 -0.302879 3.028010 88 1 0 5.579313 0.347233 3.279589 89 1 0 4.721733 -1.150744 3.727483 90 1 0 3.803840 0.268764 3.162195 91 6 0 1.872909 -1.770671 0.115919 92 6 0 2.439431 -2.169917 -1.135853 93 6 0 2.397721 -3.526629 -1.501371 94 1 0 2.851897 -3.827914 -2.443398 95 6 0 1.785815 -4.479361 -0.697945 96 1 0 1.764400 -5.524677 -1.002667 97 6 0 1.184908 -4.084022 0.497466 98 1 0 0.694749 -4.829666 1.118290 99 6 0 1.209345 -2.751207 0.920117 100 6 0 3.105803 -1.217647 -2.126445 101 1 0 2.957342 -0.193773 -1.777207 102 6 0 4.624831 -1.465995 -2.200399 103 1 0 5.089502 -1.362771 -1.217444 104 1 0 5.092737 -0.739429 -2.877842 105 1 0 4.826317 -2.477168 -2.581014 106 6 0 2.498825 -1.320774 -3.542214 107 1 0 2.706367 -2.299226 -3.994973 108 1 0 2.942005 -0.550842 -4.188236 109 1 0 1.411104 -1.175374 -3.523880 110 6 0 0.599317 -2.416129 2.279741 111 1 0 0.353884 -1.349844 2.291177 112 6 0 -0.711476 -3.161648 2.584198 113 1 0 -1.440229 -3.033046 1.775659 114 1 0 -1.149207 -2.759063 3.506726 115 1 0 -0.548985 -4.237424 2.735043 116 6 0 1.646538 -2.657921 3.385719 117 1 0 1.935663 -3.718016 3.412166 118 1 0 1.235607 -2.384359 4.367617 119 1 0 2.544724 -2.055887 3.205297 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762295 0.0448303 0.0389684 Leave Link 202 at Thu Mar 9 00:37:38 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9620.5644048978 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= -0.3533141779 Hartrees. Nuclear repulsion after empirical dispersion term = 9620.2110907199 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Mar 9 00:37:39 2017, MaxMem= 2147483648 cpu: 0.7 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135797 LenP2D= 282283. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.94D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.07D-06 EigRej= 9.75D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.6847697928 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= 1459 1471 1477 1488 1499 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Mar 9 00:47:12 2017, MaxMem= 2147483648 cpu: 3149.9 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 9 00:47:13 2017, MaxMem= 2147483648 cpu: 4.7 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000209 0.000101 -0.000555 Ang= -0.07 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Generating alternative initial guess. ExpMin= 6.30D-02 ExpMax= 3.81D+05 ExpMxC= 1.31D+04 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= -6347.78935094269 Leave Link 401 at Thu Mar 9 00:47:59 2017, MaxMem= 2147483648 cpu: 258.2 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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 0 IDiag 1: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.66062882665 DIIS: error= 1.22D-04 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66062882665 IErMin= 1 ErrMin= 1.22D-04 ErrMax= 1.22D-04 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.85D-05 BMatP= 6.85D-05 IDIUse=3 WtCom= 9.99D-01 WtEn= 1.22D-03 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=2.43D-05 MaxDP=6.39D-03 OVMax= 2.54D-03 Cycle 2 Pass 0 IDiag 1: RMSU= 2.43D-05 CP: 1.00D+00 E= -6346.66073755003 Delta-E= -0.000108723387 Rises=F Damp=F DIIS: error= 2.43D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66073755003 IErMin= 2 ErrMin= 2.43D-05 ErrMax= 2.43D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.47D-06 BMatP= 6.85D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.214D-01 0.979D+00 Coeff: 0.214D-01 0.979D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.48D-06 MaxDP=1.14D-03 DE=-1.09D-04 OVMax= 1.87D-03 Cycle 3 Pass 0 IDiag 1: RMSU= 5.37D-06 CP: 1.00D+00 9.59D-01 E= -6346.66072607157 Delta-E= 0.000011478460 Rises=F Damp=F DIIS: error= 7.04D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66073755003 IErMin= 2 ErrMin= 2.43D-05 ErrMax= 7.04D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.06D-05 BMatP= 1.47D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.244D-03 0.738D+00 0.262D+00 Coeff: -0.244D-03 0.738D+00 0.262D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=5.47D-04 DE= 1.15D-05 OVMax= 1.25D-03 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. Cycle 4 Pass 1 IDiag 1: E= -6346.66164598916 Delta-E= -0.000919917582 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66164598916 IErMin= 1 ErrMin= 3.75D-05 ErrMax= 3.75D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.54D-06 BMatP= 8.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.18D-06 MaxDP=5.47D-04 DE=-9.20D-04 OVMax= 1.26D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.23D-05 CP: 1.00D+00 E= -6346.66165270921 Delta-E= -0.000006720051 Rises=F Damp=F DIIS: error= 2.83D-05 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66165270921 IErMin= 2 ErrMin= 2.83D-05 ErrMax= 2.83D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.28D-06 BMatP= 8.54D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.240D+00 0.760D+00 Coeff: 0.240D+00 0.760D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.77D-06 MaxDP=9.22D-04 DE=-6.72D-06 OVMax= 1.09D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 3.75D-06 CP: 1.00D+00 9.88D-01 E= -6346.66164322532 Delta-E= 0.000009483883 Rises=F Damp=F DIIS: error= 6.45D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66165270921 IErMin= 2 ErrMin= 2.83D-05 ErrMax= 6.45D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.04D-05 BMatP= 2.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.147D-02 0.683D+00 0.316D+00 Coeff: 0.147D-02 0.683D+00 0.316D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.31D-06 MaxDP=2.90D-04 DE= 9.48D-06 OVMax= 7.35D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 1.31D-06 CP: 1.00D+00 9.97D-01 4.97D-01 E= -6346.66165524443 Delta-E= -0.000012019107 Rises=F Damp=F DIIS: error= 5.10D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66165524443 IErMin= 4 ErrMin= 5.10D-06 ErrMax= 5.10D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.59D-07 BMatP= 2.28D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.624D-02 0.412D+00 0.204D+00 0.390D+00 Coeff: -0.624D-02 0.412D+00 0.204D+00 0.390D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.25D-07 MaxDP=1.00D-04 DE=-1.20D-05 OVMax= 2.11D-04 Cycle 8 Pass 1 IDiag 1: RMSU= 3.53D-07 CP: 1.00D+00 1.00D+00 4.85D-01 7.10D-01 E= -6346.66165543591 Delta-E= -0.000000191481 Rises=F Damp=F DIIS: error= 1.84D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66165543591 IErMin= 5 ErrMin= 1.84D-06 ErrMax= 1.84D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.78D-08 BMatP= 1.59D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.428D-02 0.192D+00 0.974D-01 0.261D+00 0.455D+00 Coeff: -0.428D-02 0.192D+00 0.974D-01 0.261D+00 0.455D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.86D-07 MaxDP=3.87D-05 DE=-1.91D-07 OVMax= 6.03D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 1.00D+00 4.62D-01 6.88D-01 6.90D-01 E= -6346.66165545539 Delta-E= -0.000000019474 Rises=F Damp=F DIIS: error= 8.86D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.66165545539 IErMin= 6 ErrMin= 8.86D-07 ErrMax= 8.86D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.50D-09 BMatP= 1.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-02 0.696D-01 0.360D-01 0.116D+00 0.299D+00 0.481D+00 Coeff: -0.191D-02 0.696D-01 0.360D-01 0.116D+00 0.299D+00 0.481D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.15D-08 MaxDP=8.85D-06 DE=-1.95D-08 OVMax= 1.50D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 4.31D-08 CP: 1.00D+00 1.00D+00 4.61D-01 6.73D-01 6.93D-01 CP: 8.42D-01 E= -6346.66165545702 Delta-E= -0.000000001635 Rises=F Damp=F DIIS: error= 5.11D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66165545702 IErMin= 7 ErrMin= 5.11D-07 ErrMax= 5.11D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.54D-10 BMatP= 2.50D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.881D-03 0.260D-01 0.137D-01 0.525D-01 0.166D+00 0.382D+00 Coeff-Com: 0.361D+00 Coeff: -0.881D-03 0.260D-01 0.137D-01 0.525D-01 0.166D+00 0.382D+00 Coeff: 0.361D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.88D-08 MaxDP=4.21D-06 DE=-1.64D-09 OVMax= 8.52D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.90D-08 CP: 1.00D+00 1.00D+00 4.62D-01 6.76D-01 6.90D-01 CP: 7.97D-01 5.32D-01 E= -6346.66165545807 Delta-E= -0.000000001044 Rises=F Damp=F DIIS: error= 1.08D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.66165545807 IErMin= 8 ErrMin= 1.08D-07 ErrMax= 1.08D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 7.17D-11 BMatP= 9.54D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.317D-03 0.767D-02 0.409D-02 0.185D-01 0.680D-01 0.186D+00 Coeff-Com: 0.248D+00 0.468D+00 Coeff: -0.317D-03 0.767D-02 0.409D-02 0.185D-01 0.680D-01 0.186D+00 Coeff: 0.248D+00 0.468D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=8.60D-09 MaxDP=1.43D-06 DE=-1.04D-09 OVMax= 3.07D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 5.08D-09 CP: 1.00D+00 1.00D+00 4.63D-01 6.77D-01 6.90D-01 CP: 8.05D-01 6.14D-01 7.19D-01 E= -6346.66165545767 Delta-E= 0.000000000398 Rises=F Damp=F DIIS: error= 3.12D-08 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -6346.66165545807 IErMin= 9 ErrMin= 3.12D-08 ErrMax= 3.12D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.56D-12 BMatP= 7.17D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.831D-04 0.140D-02 0.780D-03 0.496D-02 0.214D-01 0.648D-01 Coeff-Com: 0.105D+00 0.287D+00 0.514D+00 Coeff: -0.831D-04 0.140D-02 0.780D-03 0.496D-02 0.214D-01 0.648D-01 Coeff: 0.105D+00 0.287D+00 0.514D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.88D-09 MaxDP=4.23D-07 DE= 3.98D-10 OVMax= 1.16D-06 SCF Done: E(RB97D) = -6346.66165546 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0026 KE= 6.329891302405D+03 PE=-3.428295640325D+04 EE= 1.198619235467D+04 Leave Link 502 at Thu Mar 9 00:58:21 2017, MaxMem= 2147483648 cpu: 3456.6 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135797 LenP2D= 282283. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Mar 9 00:58:30 2017, MaxMem= 2147483648 cpu: 46.7 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 9 00:58:30 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Thu Mar 9 01:00:12 2017, MaxMem= 2147483648 cpu: 568.7 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-3.21067667D-03 1.14318408D-03-5.08489119D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000130332 0.000130252 -0.000018553 2 33 0.000029888 0.000062833 -0.000050622 3 33 -0.000032058 -0.000035237 -0.000135464 4 6 -0.000013543 0.000021194 -0.000024168 5 6 0.000025530 -0.000023099 -0.000058987 6 6 0.000015681 0.000018863 -0.000003157 7 1 0.000033857 -0.000004307 0.000008620 8 6 0.000014138 0.000050172 0.000019551 9 1 -0.000015101 -0.000009037 -0.000005657 10 6 0.000049782 -0.000006954 0.000003528 11 1 -0.000017053 0.000014801 -0.000010537 12 6 -0.000052434 -0.000050218 0.000019828 13 6 -0.000031316 0.000000659 0.000091798 14 1 -0.000000940 -0.000010463 0.000047813 15 6 0.000021662 -0.000007369 0.000031808 16 1 -0.000011262 -0.000013158 -0.000014889 17 1 -0.000049392 0.000003211 -0.000027162 18 1 -0.000047697 -0.000012287 -0.000014430 19 6 -0.000007524 -0.000014878 -0.000063283 20 1 -0.000008081 -0.000008294 0.000019191 21 1 -0.000008131 0.000000929 -0.000004360 22 1 0.000027677 -0.000034858 0.000023167 23 6 0.000037909 0.000032230 -0.000004065 24 1 0.000011893 0.000016838 0.000005572 25 6 -0.000090339 0.000034226 0.000009881 26 1 -0.000012174 -0.000001241 0.000018022 27 1 0.000019461 -0.000010023 -0.000012271 28 1 0.000031828 -0.000014349 -0.000017535 29 6 -0.000008718 -0.000016596 0.000031456 30 1 -0.000004448 0.000004519 -0.000017969 31 1 0.000007044 -0.000002390 -0.000001420 32 1 -0.000007633 0.000010794 -0.000009656 33 6 -0.000022829 0.000025399 0.000059147 34 6 0.000013135 -0.000014232 -0.000055873 35 6 0.000023445 -0.000018424 0.000013625 36 1 -0.000001742 -0.000019172 -0.000018924 37 6 0.000067651 0.000002343 0.000051413 38 1 -0.000010555 0.000011188 0.000000890 39 6 -0.000021036 -0.000016686 0.000000794 40 1 0.000041049 0.000028378 0.000021956 41 6 0.000009437 0.000037460 0.000036922 42 6 0.000015190 0.000031208 0.000068834 43 1 -0.000031621 -0.000017054 -0.000011656 44 6 -0.000032504 -0.000012494 -0.000024222 45 1 0.000027604 -0.000001008 -0.000036400 46 1 0.000004529 0.000013872 0.000001509 47 1 0.000007149 0.000006029 0.000010299 48 6 0.000011125 -0.000001298 -0.000062084 49 1 -0.000017515 0.000014233 0.000012943 50 1 0.000003588 0.000019097 0.000004379 51 1 -0.000019960 0.000001288 -0.000005347 52 6 0.000032956 -0.000073714 -0.000053596 53 1 -0.000020946 0.000007022 -0.000028591 54 6 0.000006450 0.000061230 0.000008281 55 1 -0.000004629 -0.000002541 0.000032209 56 1 -0.000011676 -0.000006343 -0.000013943 57 1 -0.000035900 -0.000019151 -0.000029401 58 6 -0.000037493 -0.000001302 0.000018190 59 1 0.000013915 0.000000586 -0.000020992 60 1 -0.000001743 -0.000000456 -0.000008021 61 1 0.000025225 0.000026863 0.000012891 62 6 -0.000051903 0.000045347 -0.000022798 63 6 0.000058789 0.000012265 -0.000024929 64 6 0.000070005 -0.000026343 0.000023440 65 1 0.000029203 0.000015221 0.000006863 66 6 -0.000041812 -0.000007226 0.000021384 67 1 0.000021300 -0.000007439 -0.000020655 68 6 -0.000034735 -0.000018941 0.000008146 69 1 0.000002659 0.000002793 -0.000009783 70 6 0.000054124 -0.000007931 -0.000019267 71 6 -0.000045625 -0.000017583 0.000097165 72 1 -0.000001813 -0.000064205 0.000015857 73 6 -0.000034008 0.000022236 -0.000028441 74 1 0.000022597 -0.000008433 -0.000012282 75 1 0.000034195 -0.000004201 -0.000001335 76 1 -0.000025796 -0.000015668 0.000019794 77 6 0.000010382 -0.000009170 -0.000051877 78 1 -0.000002780 0.000002412 0.000002596 79 1 0.000024292 -0.000002409 0.000005320 80 1 0.000000461 -0.000001695 0.000019037 81 6 0.000041744 -0.000058152 -0.000004980 82 1 0.000032126 0.000052585 -0.000007235 83 6 0.000060779 -0.000010682 0.000019949 84 1 0.000012113 0.000017989 0.000043410 85 1 -0.000026510 -0.000003207 -0.000017067 86 1 -0.000020560 -0.000030342 0.000011318 87 6 0.000021545 0.000072516 0.000043124 88 1 0.000002886 -0.000023472 -0.000002768 89 1 -0.000014229 0.000006236 -0.000005342 90 1 -0.000000062 -0.000003207 -0.000001742 91 6 0.000012926 0.000063980 -0.000011862 92 6 0.000008249 -0.000011181 -0.000011253 93 6 -0.000061924 0.000011609 0.000009500 94 1 0.000012444 -0.000006738 0.000004605 95 6 -0.000061294 0.000032135 0.000037412 96 1 0.000003302 -0.000017618 -0.000002199 97 6 0.000055606 0.000012310 -0.000040137 98 1 -0.000032992 -0.000030283 -0.000003119 99 6 0.000036374 -0.000073706 0.000065172 100 6 -0.000114851 0.000024977 0.000003851 101 1 -0.000003397 -0.000063220 0.000022208 102 6 0.000056137 0.000000069 -0.000009025 103 1 -0.000055494 -0.000004762 -0.000002993 104 1 -0.000024195 -0.000010526 0.000010960 105 1 -0.000016981 0.000013212 0.000006544 106 6 0.000005532 -0.000010139 -0.000040335 107 1 -0.000020564 -0.000005134 0.000021537 108 1 0.000001100 -0.000010375 0.000007526 109 1 -0.000011763 0.000004776 0.000038153 110 6 -0.000048032 -0.000009936 -0.000008082 111 1 -0.000055265 -0.000033555 -0.000016178 112 6 0.000003878 -0.000018700 0.000025349 113 1 0.000008062 0.000003016 -0.000026691 114 1 0.000011167 0.000014982 -0.000015099 115 1 -0.000002687 0.000000023 -0.000014476 116 6 0.000044604 0.000025028 -0.000002615 117 1 -0.000017909 -0.000016524 -0.000005178 118 1 0.000014474 0.000010750 -0.000004797 119 1 -0.000017015 -0.000032844 0.000033037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135464 RMS 0.000031166 Leave Link 716 at Thu Mar 9 01:00:12 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.000323583 RMS 0.000053357 Search for a local minimum. Step number 36 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .53357D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 DE= 4.26D-06 DEPred=-4.01D-06 R=-1.06D+00 Trust test=-1.06D+00 RLast= 3.05D-02 DXMaxT set to 5.00D-02 ITU= -1 1 0 1 -1 1 -1 1 0 1 0 -1 0 -1 0 -1 0 -1 0 0 ITU= -1 0 -1 0 -1 1 0 -1 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00125 0.00266 0.00277 0.00282 0.00287 Eigenvalues --- 0.00312 0.00321 0.00323 0.00358 0.00378 Eigenvalues --- 0.00395 0.00401 0.00406 0.00410 0.00460 Eigenvalues --- 0.00464 0.00489 0.00495 0.00542 0.00644 Eigenvalues --- 0.00695 0.00869 0.00913 0.01116 0.01209 Eigenvalues --- 0.01240 0.01271 0.01339 0.01363 0.01393 Eigenvalues --- 0.01458 0.01500 0.01675 0.01761 0.01989 Eigenvalues --- 0.02023 0.02051 0.02212 0.02232 0.02266 Eigenvalues --- 0.02285 0.02292 0.02317 0.02326 0.02343 Eigenvalues --- 0.02350 0.02380 0.02383 0.02392 0.02395 Eigenvalues --- 0.02409 0.02430 0.02444 0.02459 0.02480 Eigenvalues --- 0.02505 0.03021 0.03274 0.03360 0.03526 Eigenvalues --- 0.03726 0.03807 0.03830 0.03876 0.03902 Eigenvalues --- 0.03961 0.04108 0.04178 0.04365 0.04842 Eigenvalues --- 0.04910 0.04981 0.04995 0.05008 0.05046 Eigenvalues --- 0.05049 0.05110 0.05173 0.05320 0.05344 Eigenvalues --- 0.05397 0.05407 0.05422 0.05430 0.05445 Eigenvalues --- 0.05459 0.05486 0.05500 0.05508 0.05512 Eigenvalues --- 0.05529 0.05550 0.05582 0.05609 0.05626 Eigenvalues --- 0.05631 0.05637 0.05642 0.05646 0.05648 Eigenvalues --- 0.05652 0.05655 0.05657 0.05669 0.05675 Eigenvalues --- 0.05692 0.05700 0.05720 0.05726 0.05727 Eigenvalues --- 0.05751 0.05759 0.05772 0.05775 0.05823 Eigenvalues --- 0.05956 0.05971 0.06230 0.07251 0.07488 Eigenvalues --- 0.08592 0.10497 0.12337 0.12957 0.13186 Eigenvalues --- 0.13642 0.14035 0.14442 0.14486 0.14648 Eigenvalues --- 0.15190 0.15527 0.15684 0.15807 0.15844 Eigenvalues --- 0.15934 0.15964 0.15996 0.15998 0.15998 Eigenvalues --- 0.15998 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 0.16002 0.16004 0.16004 0.16006 Eigenvalues --- 0.16015 0.16017 0.16034 0.16036 0.16041 Eigenvalues --- 0.16065 0.16080 0.16099 0.16108 0.16144 Eigenvalues --- 0.16173 0.16216 0.16255 0.16347 0.16420 Eigenvalues --- 0.16656 0.16830 0.17172 0.17409 0.17735 Eigenvalues --- 0.17986 0.18065 0.18321 0.18450 0.18533 Eigenvalues --- 0.18755 0.19010 0.19306 0.19672 0.20428 Eigenvalues --- 0.21061 0.21860 0.22096 0.22132 0.22196 Eigenvalues --- 0.22237 0.23459 0.23484 0.23588 0.23624 Eigenvalues --- 0.24374 0.24621 0.24801 0.24859 0.24931 Eigenvalues --- 0.25306 0.25502 0.26371 0.26893 0.27899 Eigenvalues --- 0.27972 0.28725 0.28799 0.28877 0.28968 Eigenvalues --- 0.29028 0.29160 0.29333 0.29456 0.29546 Eigenvalues --- 0.29622 0.29656 0.29672 0.29746 0.29995 Eigenvalues --- 0.30071 0.30132 0.30311 0.30398 0.30567 Eigenvalues --- 0.30763 0.31002 0.31615 0.32425 0.33629 Eigenvalues --- 0.34711 0.37884 0.38391 0.38996 0.39735 Eigenvalues --- 0.40164 0.40991 0.41515 0.42620 0.43232 Eigenvalues --- 0.44026 0.44332 0.44638 0.44917 0.46118 Eigenvalues --- 0.46637 0.46901 0.47242 0.47357 0.47576 Eigenvalues --- 0.47610 0.47691 0.47741 0.47758 0.47843 Eigenvalues --- 0.47951 0.48101 0.48225 0.48357 0.48663 Eigenvalues --- 0.48807 0.49029 0.49988 0.50339 0.50406 Eigenvalues --- 0.50538 0.50744 0.51014 0.51130 0.51134 Eigenvalues --- 0.51172 0.51194 0.51227 0.51246 0.51249 Eigenvalues --- 0.51281 0.51285 0.51291 0.51294 0.51297 Eigenvalues --- 0.51309 0.51319 0.51321 0.51332 0.51338 Eigenvalues --- 0.51342 0.51359 0.51365 0.51374 0.51379 Eigenvalues --- 0.51387 0.51397 0.51414 0.51424 0.51425 Eigenvalues --- 0.51428 0.51430 0.51444 0.51456 0.51469 Eigenvalues --- 0.51476 0.51491 0.51504 0.51514 0.51516 Eigenvalues --- 0.51545 0.51561 0.51571 0.51591 0.51620 Eigenvalues --- 0.51654 0.52239 0.52658 0.54049 0.57482 Eigenvalues --- 0.57528 0.57577 0.57616 0.57633 0.57658 Eigenvalues --- 0.57720 0.57773 0.57807 0.57845 0.57895 Eigenvalues --- 0.61005 0.70535 0.75476 0.84783 0.92953 Eigenvalues --- 1.34187 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-3.03049947D-06. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 2.20D-05 SmlDif= 1.00D-05 RMS Error= 0.1019639678D-03 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.50801 0.62181 -0.09923 -0.02785 -0.00274 Iteration 1 RMS(Cart)= 0.00260647 RMS(Int)= 0.00000119 Iteration 2 RMS(Cart)= 0.00000254 RMS(Int)= 0.00000007 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000007 ITry= 1 IFail=0 DXMaxC= 1.37D-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 5.13417 0.00001 -0.00007 0.00010 0.00003 5.13420 R2 5.13483 -0.00015 0.00007 -0.00067 -0.00060 5.13422 R3 3.79422 0.00008 0.00001 0.00023 0.00024 3.79446 R4 3.86651 0.00000 0.00000 0.00001 0.00001 3.86652 R5 3.79428 0.00001 0.00008 -0.00016 -0.00008 3.79420 R6 3.86604 -0.00008 0.00017 -0.00036 -0.00019 3.86585 R7 2.68084 0.00011 0.00005 0.00000 0.00006 2.68089 R8 2.69092 0.00005 0.00001 0.00011 0.00012 2.69104 R9 2.65399 -0.00006 -0.00005 -0.00001 -0.00006 2.65393 R10 2.88902 -0.00009 -0.00013 0.00001 -0.00011 2.88890 R11 2.05661 0.00002 -0.00001 0.00001 0.00000 2.05661 R12 2.62767 -0.00004 0.00002 -0.00009 -0.00008 2.62759 R13 2.05805 0.00002 0.00001 -0.00001 0.00000 2.05805 R14 2.63405 -0.00005 0.00001 -0.00010 -0.00008 2.63397 R15 2.05469 0.00001 -0.00002 0.00001 -0.00001 2.05468 R16 2.64753 -0.00004 -0.00001 -0.00004 -0.00005 2.64748 R17 2.89307 0.00001 0.00001 0.00002 0.00003 2.89310 R18 2.06832 0.00000 -0.00003 0.00007 0.00004 2.06836 R19 2.91326 -0.00003 -0.00012 0.00011 -0.00001 2.91325 R20 2.91467 0.00003 0.00015 -0.00011 0.00005 2.91471 R21 2.07297 -0.00002 0.00003 -0.00006 -0.00003 2.07294 R22 2.07362 -0.00004 -0.00008 0.00004 -0.00004 2.07358 R23 2.07472 0.00003 0.00001 0.00000 0.00001 2.07473 R24 2.07676 0.00000 0.00003 -0.00003 0.00000 2.07676 R25 2.07647 0.00000 0.00006 -0.00008 -0.00003 2.07644 R26 2.07329 -0.00005 -0.00002 -0.00004 -0.00006 2.07323 R27 2.07032 0.00001 0.00000 0.00000 0.00000 2.07032 R28 2.90997 0.00004 -0.00003 0.00012 0.00009 2.91006 R29 2.92058 0.00001 0.00007 -0.00006 0.00001 2.92059 R30 2.07306 -0.00002 0.00002 -0.00004 -0.00002 2.07304 R31 2.07456 -0.00002 -0.00005 0.00002 -0.00003 2.07454 R32 2.07573 -0.00001 -0.00001 -0.00001 -0.00002 2.07572 R33 2.07662 -0.00001 -0.00001 0.00000 -0.00001 2.07660 R34 2.07714 -0.00001 0.00001 -0.00003 -0.00002 2.07712 R35 2.07199 -0.00001 -0.00002 0.00000 -0.00001 2.07198 R36 2.70382 0.00008 0.00007 0.00002 0.00009 2.70392 R37 2.70499 0.00002 0.00016 -0.00019 -0.00002 2.70497 R38 2.65640 -0.00003 0.00004 -0.00009 -0.00005 2.65635 R39 2.88577 -0.00001 -0.00002 0.00004 0.00003 2.88579 R40 2.05660 0.00002 0.00001 -0.00001 0.00000 2.05660 R41 2.62357 0.00001 -0.00006 0.00005 -0.00001 2.62356 R42 2.05799 0.00001 0.00001 -0.00002 -0.00001 2.05798 R43 2.63644 -0.00006 0.00001 -0.00011 -0.00010 2.63634 R44 2.05419 0.00003 -0.00002 0.00003 0.00000 2.05420 R45 2.64263 -0.00007 -0.00007 -0.00001 -0.00008 2.64255 R46 2.88661 -0.00010 -0.00007 -0.00011 -0.00017 2.88643 R47 2.06330 -0.00001 0.00004 -0.00004 0.00000 2.06330 R48 2.91194 -0.00001 0.00002 -0.00002 0.00000 2.91194 R49 2.91708 0.00003 0.00000 0.00007 0.00007 2.91715 R50 2.06391 -0.00004 0.00001 -0.00007 -0.00006 2.06385 R51 2.07504 -0.00001 0.00000 -0.00001 -0.00002 2.07502 R52 2.07690 -0.00001 0.00000 -0.00002 -0.00002 2.07689 R53 2.07470 0.00001 0.00003 -0.00004 -0.00001 2.07469 R54 2.07574 -0.00002 -0.00001 -0.00001 -0.00002 2.07572 R55 2.07413 -0.00002 0.00000 -0.00002 -0.00002 2.07410 R56 2.06794 -0.00003 0.00004 -0.00007 -0.00004 2.06790 R57 2.90701 0.00000 0.00004 -0.00003 0.00001 2.90702 R58 2.91433 0.00001 0.00002 0.00000 0.00002 2.91435 R59 2.07129 -0.00003 0.00003 -0.00005 -0.00002 2.07127 R60 2.07419 -0.00002 -0.00003 0.00001 -0.00002 2.07416 R61 2.07563 0.00002 0.00001 -0.00001 0.00000 2.07563 R62 2.07708 -0.00001 0.00000 -0.00001 -0.00001 2.07707 R63 2.07683 -0.00001 0.00002 -0.00003 -0.00002 2.07681 R64 2.07159 -0.00003 -0.00002 -0.00003 -0.00004 2.07155 R65 2.68105 -0.00012 -0.00005 -0.00008 -0.00013 2.68091 R66 2.69091 0.00013 0.00011 -0.00008 0.00002 2.69093 R67 2.65392 0.00000 -0.00004 0.00006 0.00001 2.65394 R68 2.88871 0.00005 0.00005 0.00004 0.00009 2.88880 R69 2.05660 -0.00001 -0.00001 -0.00001 -0.00002 2.05658 R70 2.62770 -0.00004 -0.00001 -0.00004 -0.00005 2.62765 R71 2.05806 0.00002 0.00001 -0.00001 0.00000 2.05805 R72 2.63397 0.00000 0.00004 -0.00007 -0.00003 2.63394 R73 2.05468 0.00000 0.00000 -0.00002 -0.00002 2.05467 R74 2.64756 -0.00002 0.00002 -0.00009 -0.00007 2.64750 R75 2.89310 0.00006 0.00008 -0.00009 -0.00001 2.89309 R76 2.06833 0.00005 0.00005 -0.00003 0.00002 2.06835 R77 2.91329 0.00001 -0.00011 0.00013 0.00002 2.91331 R78 2.91472 0.00003 0.00011 -0.00007 0.00004 2.91476 R79 2.07296 -0.00002 0.00002 -0.00003 -0.00002 2.07295 R80 2.07358 -0.00003 -0.00005 0.00002 -0.00003 2.07355 R81 2.07482 -0.00003 -0.00002 -0.00002 -0.00004 2.07478 R82 2.07680 0.00000 -0.00001 0.00000 -0.00001 2.07679 R83 2.07652 -0.00002 0.00001 -0.00004 -0.00003 2.07649 R84 2.07322 0.00000 -0.00003 0.00002 -0.00001 2.07322 R85 2.07044 -0.00006 0.00002 -0.00007 -0.00005 2.07039 R86 2.91014 0.00002 -0.00008 0.00009 0.00001 2.91015 R87 2.92041 0.00006 0.00012 -0.00003 0.00010 2.92050 R88 2.07310 -0.00004 -0.00001 -0.00001 -0.00002 2.07308 R89 2.07455 -0.00003 -0.00001 -0.00003 -0.00004 2.07452 R90 2.07578 -0.00003 -0.00004 0.00000 -0.00003 2.07574 R91 2.07665 -0.00002 -0.00004 0.00001 -0.00002 2.07663 R92 2.07715 -0.00002 0.00001 -0.00003 -0.00002 2.07713 R93 2.07196 0.00000 0.00003 -0.00004 -0.00001 2.07196 R94 2.70388 -0.00016 0.00000 -0.00011 -0.00011 2.70377 R95 2.70469 0.00008 0.00036 -0.00032 0.00004 2.70473 R96 2.65640 -0.00005 0.00008 -0.00015 -0.00007 2.65633 R97 2.88587 -0.00007 -0.00002 -0.00007 -0.00009 2.88577 R98 2.05665 0.00001 0.00000 -0.00002 -0.00002 2.05662 R99 2.62367 -0.00001 -0.00010 0.00007 -0.00003 2.62364 R100 2.05798 0.00002 0.00001 -0.00001 -0.00001 2.05797 R101 2.63641 -0.00005 0.00011 -0.00020 -0.00009 2.63632 R102 2.05421 0.00001 -0.00006 0.00006 0.00000 2.05421 R103 2.64267 0.00000 -0.00021 0.00021 0.00000 2.64267 R104 2.88639 -0.00002 -0.00007 0.00005 -0.00002 2.88637 R105 2.06346 -0.00004 -0.00004 0.00000 -0.00004 2.06342 R106 2.91201 -0.00004 -0.00015 0.00019 0.00004 2.91205 R107 2.91745 -0.00001 -0.00008 0.00007 0.00000 2.91744 R108 2.06385 -0.00002 -0.00001 0.00003 0.00001 2.06386 R109 2.07505 -0.00001 0.00001 -0.00003 -0.00002 2.07503 R110 2.07692 -0.00003 -0.00001 -0.00002 -0.00003 2.07690 R111 2.07477 -0.00001 -0.00003 0.00000 -0.00002 2.07475 R112 2.07573 -0.00001 -0.00001 -0.00001 -0.00002 2.07571 R113 2.07407 0.00001 0.00004 -0.00004 -0.00001 2.07406 R114 2.06779 0.00002 0.00004 -0.00002 0.00002 2.06781 R115 2.90715 -0.00003 -0.00004 -0.00001 -0.00005 2.90711 R116 2.91430 0.00003 0.00013 -0.00006 0.00007 2.91437 R117 2.07126 0.00001 0.00006 -0.00007 -0.00001 2.07125 R118 2.07418 -0.00001 -0.00003 0.00001 -0.00002 2.07416 R119 2.07565 -0.00001 0.00001 -0.00003 -0.00001 2.07563 R120 2.07706 -0.00001 0.00000 -0.00002 -0.00001 2.07705 R121 2.07683 -0.00001 0.00002 -0.00004 -0.00002 2.07681 R122 2.07159 -0.00004 -0.00006 0.00004 -0.00003 2.07156 A1 1.51874 0.00001 0.00037 -0.00065 -0.00029 1.51846 A2 1.93594 0.00008 0.00020 0.00012 0.00031 1.93625 A3 1.25458 -0.00004 -0.00031 0.00043 0.00012 1.25469 A4 1.82944 0.00012 0.00005 0.00009 0.00014 1.82958 A5 1.93655 -0.00007 -0.00056 0.00026 -0.00031 1.93625 A6 1.25560 -0.00029 -0.00127 0.00097 -0.00031 1.25529 A7 1.82908 0.00005 0.00056 -0.00054 0.00002 1.82909 A8 2.12307 0.00018 0.00010 -0.00012 -0.00002 2.12304 A9 2.06275 -0.00009 -0.00007 0.00016 0.00009 2.06285 A10 2.08916 -0.00009 0.00003 -0.00020 -0.00018 2.08899 A11 2.07646 0.00002 -0.00001 0.00008 0.00007 2.07653 A12 2.16324 0.00024 -0.00006 0.00032 0.00026 2.16350 A13 2.04325 -0.00026 0.00007 -0.00038 -0.00031 2.04294 A14 2.07891 -0.00004 0.00001 -0.00008 -0.00007 2.07884 A15 2.11887 0.00002 -0.00001 0.00003 0.00002 2.11889 A16 2.08540 0.00002 0.00000 0.00006 0.00005 2.08545 A17 2.10006 0.00000 -0.00001 0.00004 0.00003 2.10009 A18 2.08451 0.00000 0.00002 -0.00007 -0.00005 2.08446 A19 2.09849 0.00000 -0.00001 0.00003 0.00001 2.09850 A20 2.07930 0.00000 -0.00005 0.00005 0.00000 2.07930 A21 2.11769 0.00002 0.00000 0.00007 0.00007 2.11776 A22 2.08620 -0.00002 0.00004 -0.00011 -0.00007 2.08613 A23 2.07707 0.00003 -0.00003 0.00004 0.00001 2.07707 A24 2.13166 0.00002 -0.00009 0.00027 0.00018 2.13184 A25 2.07237 -0.00005 0.00013 -0.00037 -0.00024 2.07213 A26 1.89917 0.00001 -0.00001 0.00020 0.00019 1.89936 A27 1.97094 -0.00005 -0.00005 -0.00021 -0.00025 1.97069 A28 1.93559 0.00004 0.00008 -0.00018 -0.00010 1.93549 A29 1.84625 0.00003 0.00001 0.00019 0.00020 1.84645 A30 1.88430 0.00002 -0.00002 0.00034 0.00032 1.88462 A31 1.92336 -0.00005 -0.00002 -0.00029 -0.00031 1.92304 A32 1.93642 0.00002 -0.00003 0.00018 0.00015 1.93658 A33 1.90712 -0.00003 -0.00012 0.00005 -0.00007 1.90705 A34 1.94823 -0.00005 0.00011 -0.00029 -0.00018 1.94805 A35 1.89408 0.00002 0.00004 0.00010 0.00014 1.89422 A36 1.88926 0.00001 0.00002 -0.00007 -0.00005 1.88920 A37 1.88732 0.00003 -0.00002 0.00004 0.00001 1.88733 A38 1.92168 -0.00003 -0.00010 0.00000 -0.00009 1.92159 A39 1.92606 0.00001 -0.00010 0.00020 0.00010 1.92616 A40 1.94545 0.00001 -0.00001 0.00004 0.00003 1.94548 A41 1.89462 0.00001 0.00012 -0.00014 -0.00002 1.89461 A42 1.88340 0.00001 0.00002 0.00001 0.00003 1.88343 A43 1.89126 -0.00001 0.00008 -0.00012 -0.00005 1.89122 A44 1.89278 0.00001 0.00001 0.00026 0.00027 1.89305 A45 2.01036 0.00000 0.00017 -0.00028 -0.00012 2.01024 A46 1.90352 -0.00002 -0.00007 -0.00016 -0.00023 1.90330 A47 1.85706 0.00001 0.00003 0.00014 0.00017 1.85723 A48 1.88515 0.00000 -0.00013 0.00022 0.00009 1.88524 A49 1.91087 -0.00001 -0.00002 -0.00013 -0.00015 1.91072 A50 1.95468 0.00003 0.00007 0.00004 0.00011 1.95479 A51 1.90368 -0.00001 -0.00003 0.00004 0.00001 1.90369 A52 1.94915 -0.00005 -0.00003 -0.00014 -0.00017 1.94898 A53 1.88974 0.00000 0.00001 0.00001 0.00002 1.88976 A54 1.88963 0.00000 -0.00003 -0.00006 -0.00008 1.88955 A55 1.87436 0.00003 0.00000 0.00012 0.00012 1.87448 A56 1.91563 -0.00002 0.00003 -0.00011 -0.00008 1.91555 A57 1.92883 0.00001 0.00001 0.00005 0.00006 1.92889 A58 1.93854 -0.00001 -0.00016 0.00017 0.00000 1.93854 A59 1.89263 0.00001 0.00004 -0.00004 0.00001 1.89264 A60 1.89272 0.00001 0.00007 -0.00004 0.00003 1.89276 A61 1.89446 0.00000 0.00001 -0.00004 -0.00003 1.89444 A62 2.19397 0.00012 -0.00005 0.00021 0.00017 2.19414 A63 2.01288 -0.00008 0.00008 -0.00020 -0.00012 2.01276 A64 2.07581 -0.00004 -0.00007 0.00002 -0.00005 2.07576 A65 2.07736 -0.00003 0.00000 -0.00006 -0.00006 2.07730 A66 2.17211 0.00016 0.00009 0.00019 0.00029 2.17239 A67 2.03371 -0.00013 -0.00009 -0.00014 -0.00023 2.03348 A68 2.07151 -0.00003 -0.00002 -0.00005 -0.00008 2.07143 A69 2.12337 0.00002 0.00002 0.00002 0.00004 2.12342 A70 2.08827 0.00001 0.00000 0.00003 0.00003 2.08831 A71 2.10062 0.00000 0.00003 -0.00002 0.00000 2.10062 A72 2.08426 0.00001 0.00000 0.00002 0.00002 2.08429 A73 2.09823 -0.00001 -0.00003 0.00000 -0.00002 2.09821 A74 2.08181 0.00004 -0.00006 0.00016 0.00011 2.08192 A75 2.11948 -0.00001 0.00004 -0.00008 -0.00004 2.11944 A76 2.08186 -0.00003 0.00002 -0.00008 -0.00006 2.08180 A77 2.08427 0.00004 -0.00001 0.00009 0.00008 2.08436 A78 2.13505 0.00009 0.00001 0.00011 0.00012 2.13517 A79 2.06173 -0.00014 0.00004 -0.00025 -0.00021 2.06152 A80 1.89361 0.00002 0.00007 0.00024 0.00031 1.89392 A81 1.93956 0.00005 -0.00019 0.00028 0.00009 1.93965 A82 1.96285 -0.00005 0.00015 -0.00042 -0.00027 1.96258 A83 1.87605 -0.00002 0.00006 -0.00012 -0.00006 1.87599 A84 1.87777 0.00004 -0.00008 0.00028 0.00020 1.87797 A85 1.91084 -0.00003 -0.00002 -0.00024 -0.00026 1.91059 A86 1.93976 -0.00001 -0.00003 0.00004 0.00000 1.93976 A87 1.92088 -0.00001 -0.00002 0.00002 0.00000 1.92088 A88 1.92374 0.00000 0.00009 -0.00012 -0.00003 1.92371 A89 1.88760 0.00001 0.00002 -0.00005 -0.00004 1.88756 A90 1.89732 0.00001 -0.00010 0.00012 0.00003 1.89735 A91 1.89349 0.00001 0.00004 0.00000 0.00004 1.89353 A92 1.94319 -0.00004 0.00013 -0.00025 -0.00012 1.94306 A93 1.91130 0.00001 -0.00003 0.00006 0.00004 1.91134 A94 1.94438 0.00001 -0.00004 0.00010 0.00006 1.94444 A95 1.88169 0.00001 -0.00002 0.00003 0.00001 1.88170 A96 1.88828 0.00001 -0.00003 0.00003 0.00000 1.88827 A97 1.89324 0.00000 -0.00001 0.00003 0.00002 1.89326 A98 1.88869 0.00001 -0.00015 0.00032 0.00018 1.88887 A99 1.99353 -0.00002 -0.00002 -0.00024 -0.00026 1.99327 A100 1.90996 0.00002 0.00007 -0.00013 -0.00006 1.90990 A101 1.85303 0.00004 0.00002 0.00022 0.00024 1.85327 A102 1.87330 0.00000 0.00019 -0.00006 0.00013 1.87343 A103 1.94009 -0.00004 -0.00010 -0.00008 -0.00019 1.93991 A104 1.94282 0.00001 -0.00003 0.00007 0.00004 1.94286 A105 1.90523 0.00000 -0.00007 0.00011 0.00004 1.90527 A106 1.95636 -0.00006 0.00003 -0.00022 -0.00019 1.95617 A107 1.88799 0.00000 0.00005 -0.00003 0.00002 1.88801 A108 1.89074 0.00002 -0.00001 0.00002 0.00002 1.89075 A109 1.87841 0.00003 0.00002 0.00005 0.00008 1.87849 A110 1.92516 -0.00003 -0.00006 -0.00004 -0.00010 1.92506 A111 1.92621 0.00000 0.00002 0.00000 0.00002 1.92622 A112 1.93094 0.00001 0.00000 0.00007 0.00007 1.93101 A113 1.89319 0.00001 -0.00001 0.00003 0.00003 1.89322 A114 1.89448 0.00001 0.00000 0.00006 0.00006 1.89455 A115 1.89292 -0.00001 0.00005 -0.00012 -0.00007 1.89285 A116 2.12313 -0.00025 -0.00026 0.00000 -0.00026 2.12288 A117 2.06277 0.00023 0.00021 0.00003 0.00025 2.06301 A118 2.08897 0.00003 0.00006 0.00002 0.00009 2.08906 A119 2.07653 0.00002 0.00003 -0.00006 -0.00003 2.07650 A120 2.16372 -0.00024 -0.00023 -0.00017 -0.00040 2.16332 A121 2.04270 0.00022 0.00020 0.00022 0.00042 2.04312 A122 2.07877 0.00004 0.00004 0.00005 0.00010 2.07887 A123 2.11888 -0.00001 -0.00003 0.00002 -0.00001 2.11887 A124 2.08553 -0.00002 -0.00001 -0.00007 -0.00008 2.08545 A125 2.10011 -0.00001 -0.00006 0.00006 0.00000 2.10011 A126 2.08446 0.00002 0.00003 -0.00001 0.00002 2.08448 A127 2.09848 -0.00001 0.00003 -0.00005 -0.00002 2.09846 A128 2.07931 -0.00003 -0.00004 0.00001 -0.00003 2.07928 A129 2.11774 0.00002 0.00002 -0.00001 0.00001 2.11775 A130 2.08614 0.00000 0.00001 0.00000 0.00001 2.08615 A131 2.07713 -0.00007 -0.00011 0.00004 -0.00007 2.07707 A132 2.13158 0.00010 0.00013 -0.00008 0.00005 2.13163 A133 2.07236 -0.00004 -0.00003 0.00004 0.00001 2.07237 A134 1.89930 -0.00001 -0.00005 0.00001 -0.00005 1.89925 A135 1.97076 0.00007 0.00003 0.00021 0.00024 1.97100 A136 1.93562 -0.00005 0.00007 -0.00020 -0.00014 1.93548 A137 1.84630 0.00000 0.00007 -0.00011 -0.00004 1.84626 A138 1.88478 0.00001 0.00002 -0.00014 -0.00011 1.88467 A139 1.92290 -0.00001 -0.00013 0.00021 0.00008 1.92298 A140 1.93675 -0.00001 0.00000 -0.00004 -0.00004 1.93671 A141 1.90691 -0.00002 -0.00005 0.00001 -0.00005 1.90686 A142 1.94797 0.00003 0.00011 -0.00005 0.00007 1.94804 A143 1.89427 0.00002 0.00002 0.00001 0.00004 1.89431 A144 1.88925 0.00000 -0.00003 0.00004 0.00001 1.88926 A145 1.88728 -0.00001 -0.00005 0.00002 -0.00003 1.88725 A146 1.92126 0.00000 -0.00005 0.00010 0.00006 1.92132 A147 1.92623 0.00001 -0.00007 0.00009 0.00002 1.92625 A148 1.94565 -0.00003 0.00009 -0.00019 -0.00010 1.94555 A149 1.89466 0.00000 0.00003 -0.00002 0.00001 1.89467 A150 1.88332 0.00001 0.00007 -0.00002 0.00005 1.88337 A151 1.89136 0.00000 -0.00007 0.00003 -0.00004 1.89133 A152 1.89315 -0.00002 -0.00003 -0.00003 -0.00005 1.89310 A153 2.01009 0.00011 0.00016 -0.00005 0.00010 2.01019 A154 1.90339 -0.00007 -0.00001 -0.00015 -0.00016 1.90323 A155 1.85724 -0.00002 -0.00002 -0.00004 -0.00005 1.85718 A156 1.88514 0.00005 0.00014 -0.00006 0.00008 1.88522 A157 1.91076 -0.00006 -0.00024 0.00033 0.00009 1.91085 A158 1.95463 0.00005 0.00006 0.00004 0.00009 1.95473 A159 1.90390 -0.00004 -0.00001 -0.00013 -0.00014 1.90376 A160 1.94896 -0.00002 0.00000 -0.00004 -0.00004 1.94892 A161 1.88979 -0.00001 -0.00001 0.00001 0.00000 1.88979 A162 1.88948 -0.00001 -0.00002 0.00007 0.00005 1.88953 A163 1.87450 0.00002 -0.00002 0.00006 0.00004 1.87453 A164 1.91560 -0.00001 -0.00013 0.00011 -0.00002 1.91558 A165 1.92881 0.00002 0.00008 -0.00002 0.00006 1.92887 A166 1.93854 -0.00001 0.00003 -0.00006 -0.00003 1.93851 A167 1.89264 0.00000 0.00000 0.00001 0.00002 1.89266 A168 1.89273 0.00001 0.00006 -0.00006 0.00000 1.89273 A169 1.89451 -0.00001 -0.00005 0.00002 -0.00003 1.89448 A170 2.19420 -0.00032 -0.00008 -0.00025 -0.00033 2.19387 A171 2.01252 0.00032 0.00013 0.00020 0.00033 2.01285 A172 2.07598 0.00000 -0.00008 0.00004 -0.00004 2.07594 A173 2.07721 0.00005 0.00004 0.00000 0.00004 2.07725 A174 2.17276 -0.00021 -0.00018 -0.00010 -0.00028 2.17248 A175 2.03321 0.00016 0.00015 0.00009 0.00024 2.03345 A176 2.07130 0.00002 0.00001 0.00004 0.00005 2.07135 A177 2.12340 -0.00002 -0.00004 0.00001 -0.00003 2.12337 A178 2.08845 0.00000 0.00003 -0.00005 -0.00003 2.08842 A179 2.10066 -0.00001 0.00003 -0.00006 -0.00002 2.10064 A180 2.08428 0.00001 0.00006 -0.00005 0.00001 2.08428 A181 2.09818 0.00000 -0.00009 0.00011 0.00001 2.09820 A182 2.08196 0.00000 -0.00011 0.00010 -0.00001 2.08195 A183 2.11942 0.00001 0.00002 -0.00001 0.00001 2.11943 A184 2.08176 0.00000 0.00010 -0.00009 0.00000 2.08177 A185 2.08429 -0.00005 -0.00001 -0.00003 -0.00004 2.08425 A186 2.13534 0.00009 -0.00027 0.00035 0.00008 2.13542 A187 2.06137 -0.00004 0.00029 -0.00027 0.00001 2.06138 A188 1.89432 0.00000 -0.00015 -0.00001 -0.00016 1.89416 A189 1.93990 0.00005 -0.00010 0.00020 0.00009 1.93999 A190 1.96236 -0.00009 0.00015 -0.00025 -0.00011 1.96226 A191 1.87601 -0.00003 -0.00007 0.00002 -0.00005 1.87596 A192 1.87809 0.00000 -0.00014 0.00012 -0.00001 1.87808 A193 1.91005 0.00006 0.00030 -0.00007 0.00023 1.91028 A194 1.94012 -0.00007 -0.00020 0.00012 -0.00009 1.94003 A195 1.92092 -0.00003 0.00002 -0.00012 -0.00010 1.92082 A196 1.92369 0.00002 0.00012 -0.00007 0.00005 1.92373 A197 1.88749 0.00003 -0.00001 0.00000 -0.00001 1.88747 A198 1.89721 0.00003 0.00001 0.00007 0.00009 1.89729 A199 1.89335 0.00001 0.00006 0.00001 0.00007 1.89343 A200 1.94269 0.00000 0.00015 -0.00010 0.00005 1.94274 A201 1.91123 0.00002 0.00008 -0.00003 0.00005 1.91128 A202 1.94493 -0.00006 -0.00024 0.00007 -0.00017 1.94477 A203 1.88164 0.00001 0.00000 0.00006 0.00006 1.88170 A204 1.88840 0.00002 -0.00002 -0.00002 -0.00004 1.88836 A205 1.89317 0.00002 0.00003 0.00002 0.00005 1.89322 A206 1.88879 0.00001 0.00002 0.00003 0.00005 1.88884 A207 1.99342 -0.00003 0.00012 -0.00028 -0.00016 1.99325 A208 1.91004 0.00000 -0.00003 -0.00004 -0.00006 1.90997 A209 1.85360 -0.00001 0.00004 -0.00017 -0.00014 1.85346 A210 1.87297 0.00003 0.00020 0.00008 0.00028 1.87325 A211 1.93979 0.00001 -0.00032 0.00038 0.00006 1.93985 A212 1.94299 -0.00003 0.00002 -0.00013 -0.00011 1.94288 A213 1.90540 -0.00002 -0.00001 -0.00005 -0.00007 1.90533 A214 1.95601 0.00000 -0.00010 0.00015 0.00005 1.95607 A215 1.88790 0.00003 0.00003 0.00003 0.00006 1.88796 A216 1.89081 0.00001 0.00005 -0.00004 0.00001 1.89083 A217 1.87843 0.00002 0.00001 0.00005 0.00006 1.87849 A218 1.92527 -0.00003 -0.00029 0.00022 -0.00007 1.92520 A219 1.92602 0.00002 -0.00002 0.00012 0.00010 1.92612 A220 1.93076 0.00002 0.00028 -0.00021 0.00007 1.93082 A221 1.89329 0.00000 0.00002 -0.00005 -0.00002 1.89327 A222 1.89453 0.00001 0.00012 -0.00013 -0.00001 1.89452 A223 1.89305 -0.00002 -0.00011 0.00005 -0.00006 1.89298 D1 -2.75582 0.00007 -0.00018 0.00031 0.00013 -2.75568 D2 1.79281 -0.00003 -0.00008 0.00010 0.00002 1.79284 D3 -2.75531 -0.00010 -0.00041 -0.00050 -0.00091 -2.75622 D4 1.79355 -0.00007 -0.00075 -0.00016 -0.00091 1.79264 D5 0.84264 0.00007 0.00070 0.00036 0.00106 0.84370 D6 -2.43671 0.00003 0.00114 -0.00097 0.00018 -2.43653 D7 2.16774 0.00008 0.00042 0.00088 0.00129 2.16903 D8 -1.11161 0.00003 0.00086 -0.00045 0.00040 -1.11121 D9 1.31429 -0.00005 -0.00064 0.00078 0.00014 1.31443 D10 -1.79208 -0.00006 0.00035 -0.00017 0.00018 -1.79190 D11 -0.56337 -0.00010 -0.00078 0.00060 -0.00018 -0.56355 D12 2.61344 -0.00011 0.00021 -0.00035 -0.00014 2.61331 D13 0.84436 -0.00001 0.00002 -0.00036 -0.00034 0.84402 D14 -2.43587 0.00000 0.00019 0.00008 0.00027 -2.43560 D15 2.17056 -0.00032 -0.00127 0.00056 -0.00072 2.16984 D16 -1.10968 -0.00031 -0.00111 0.00100 -0.00011 -1.10979 D17 1.31561 -0.00025 -0.00063 -0.00150 -0.00213 1.31348 D18 -1.79182 -0.00017 0.00023 -0.00113 -0.00091 -1.79273 D19 -0.56298 -0.00012 0.00033 -0.00208 -0.00175 -0.56473 D20 2.61277 -0.00003 0.00119 -0.00171 -0.00052 2.61225 D21 3.07890 -0.00001 0.00044 -0.00050 -0.00006 3.07884 D22 -0.08716 0.00003 0.00030 0.00072 0.00103 -0.08613 D23 0.07710 0.00004 0.00000 0.00082 0.00081 0.07792 D24 -3.08895 0.00008 -0.00014 0.00204 0.00191 -3.08705 D25 -3.07207 -0.00001 -0.00048 0.00049 0.00002 -3.07205 D26 -0.00092 -0.00003 -0.00038 -0.00043 -0.00081 -0.00173 D27 -0.06547 -0.00003 -0.00004 -0.00080 -0.00084 -0.06632 D28 3.00568 -0.00005 0.00005 -0.00172 -0.00167 3.00401 D29 3.10978 0.00001 -0.00002 0.00025 0.00023 3.11002 D30 -0.03461 -0.00002 0.00007 -0.00031 -0.00024 -0.03485 D31 -0.00902 -0.00004 0.00011 -0.00090 -0.00079 -0.00981 D32 3.12977 -0.00006 0.00020 -0.00146 -0.00126 3.12851 D33 0.24483 0.00001 0.00072 0.00038 0.00109 0.24592 D34 2.28922 0.00002 0.00070 0.00062 0.00132 2.29054 D35 -1.82533 -0.00005 0.00070 -0.00006 0.00064 -1.82469 D36 -2.92080 0.00005 0.00059 0.00158 0.00217 -2.91863 D37 -0.87640 0.00006 0.00057 0.00183 0.00240 -0.87401 D38 1.29223 -0.00001 0.00057 0.00115 0.00172 1.29395 D39 3.13909 0.00001 -0.00012 0.00021 0.00010 3.13919 D40 -0.02002 -0.00001 -0.00010 -0.00023 -0.00032 -0.02034 D41 -0.00531 -0.00002 -0.00003 -0.00035 -0.00038 -0.00569 D42 3.11876 -0.00004 -0.00001 -0.00079 -0.00080 3.11797 D43 -3.11097 0.00001 -0.00011 0.00055 0.00045 -3.11053 D44 0.03220 0.00001 0.00005 0.00024 0.00029 0.03249 D45 0.01312 0.00000 -0.00009 0.00011 0.00003 0.01314 D46 -3.12690 0.00000 0.00007 -0.00020 -0.00013 -3.12702 D47 0.01064 0.00001 0.00001 0.00028 0.00029 0.01093 D48 -3.06293 0.00002 -0.00007 0.00114 0.00108 -3.06185 D49 -3.12937 0.00001 0.00018 -0.00004 0.00014 -3.12923 D50 0.08025 0.00002 0.00010 0.00083 0.00092 0.08117 D51 0.59783 0.00000 0.00038 -0.00008 0.00030 0.59814 D52 2.67591 0.00003 0.00054 0.00010 0.00064 2.67655 D53 -1.45113 0.00000 0.00058 -0.00040 0.00017 -1.45096 D54 -2.61402 -0.00001 0.00047 -0.00098 -0.00051 -2.61453 D55 -0.53594 0.00002 0.00063 -0.00080 -0.00018 -0.53612 D56 1.62020 -0.00001 0.00066 -0.00131 -0.00064 1.61956 D57 -0.94488 0.00000 -0.00182 0.00113 -0.00069 -0.94557 D58 -3.03259 -0.00002 -0.00178 0.00086 -0.00091 -3.03350 D59 1.16392 -0.00001 -0.00174 0.00097 -0.00077 1.16315 D60 1.13049 0.00000 -0.00185 0.00138 -0.00046 1.13002 D61 -0.95722 -0.00002 -0.00181 0.00112 -0.00069 -0.95791 D62 -3.04390 -0.00001 -0.00177 0.00122 -0.00055 -3.04444 D63 -3.12020 0.00002 -0.00187 0.00174 -0.00013 -3.12033 D64 1.07528 0.00000 -0.00183 0.00147 -0.00036 1.07492 D65 -1.01140 0.00001 -0.00180 0.00158 -0.00021 -1.01161 D66 -1.12473 0.00004 -0.00078 0.00125 0.00047 -1.12426 D67 3.06728 0.00004 -0.00080 0.00129 0.00049 3.06777 D68 0.96487 0.00004 -0.00082 0.00129 0.00047 0.96533 D69 3.07933 -0.00001 -0.00080 0.00090 0.00010 3.07943 D70 0.98815 -0.00001 -0.00083 0.00094 0.00012 0.98827 D71 -1.11425 -0.00001 -0.00085 0.00094 0.00009 -1.11416 D72 1.07074 -0.00003 -0.00079 0.00064 -0.00016 1.07058 D73 -1.02044 -0.00003 -0.00082 0.00068 -0.00014 -1.02058 D74 -3.12285 -0.00003 -0.00084 0.00068 -0.00016 -3.12301 D75 -0.91797 -0.00001 0.00000 -0.00068 -0.00068 -0.91865 D76 -3.00946 -0.00003 -0.00004 -0.00074 -0.00078 -3.01024 D77 1.20479 -0.00003 0.00000 -0.00083 -0.00083 1.20396 D78 1.17983 0.00001 0.00014 -0.00043 -0.00029 1.17954 D79 -0.91166 0.00000 0.00010 -0.00048 -0.00039 -0.91205 D80 -2.98060 0.00000 0.00013 -0.00057 -0.00044 -2.98104 D81 -3.07022 0.00002 -0.00001 -0.00016 -0.00017 -3.07039 D82 1.12148 0.00001 -0.00005 -0.00022 -0.00027 1.12121 D83 -0.94746 0.00000 -0.00001 -0.00031 -0.00032 -0.94778 D84 -1.10658 0.00001 -0.00040 0.00089 0.00048 -1.10610 D85 3.08999 0.00001 -0.00048 0.00097 0.00049 3.09048 D86 0.98626 0.00001 -0.00039 0.00087 0.00048 0.98674 D87 3.12282 0.00000 -0.00030 0.00054 0.00024 3.12306 D88 1.03621 0.00000 -0.00038 0.00062 0.00024 1.03645 D89 -1.06752 0.00000 -0.00029 0.00052 0.00023 -1.06729 D90 1.10754 -0.00001 -0.00026 0.00032 0.00007 1.10761 D91 -0.97907 -0.00001 -0.00033 0.00041 0.00007 -0.97900 D92 -3.08281 -0.00001 -0.00024 0.00031 0.00006 -3.08274 D93 3.11218 -0.00001 0.00076 -0.00078 -0.00002 3.11216 D94 -0.02525 -0.00003 0.00093 -0.00106 -0.00013 -0.02538 D95 -0.06579 0.00000 -0.00026 0.00020 -0.00006 -0.06585 D96 3.07996 -0.00002 -0.00009 -0.00008 -0.00017 3.07979 D97 -3.12149 0.00001 -0.00042 0.00044 0.00002 -3.12147 D98 -0.05146 -0.00001 0.00030 -0.00034 -0.00004 -0.05150 D99 0.05278 0.00000 0.00050 -0.00044 0.00006 0.05284 D100 3.12281 -0.00002 0.00122 -0.00122 -0.00001 3.12280 D101 -3.11544 0.00000 -0.00011 0.00014 0.00003 -3.11541 D102 0.03489 0.00000 -0.00010 0.00015 0.00005 0.03494 D103 0.02232 0.00001 -0.00026 0.00040 0.00014 0.02245 D104 -3.11054 0.00002 -0.00025 0.00041 0.00016 -3.11038 D105 -0.12785 0.00000 -0.00051 -0.00001 -0.00052 -0.12837 D106 1.93112 0.00002 -0.00050 0.00015 -0.00034 1.93078 D107 -2.20284 -0.00003 -0.00055 -0.00026 -0.00081 -2.20365 D108 3.01781 -0.00002 -0.00034 -0.00029 -0.00063 3.01718 D109 -1.20640 0.00000 -0.00033 -0.00012 -0.00046 -1.20686 D110 0.94282 -0.00004 -0.00038 -0.00054 -0.00092 0.94190 D111 3.13918 0.00000 0.00017 -0.00013 0.00004 3.13922 D112 0.01040 0.00000 0.00022 -0.00025 -0.00003 0.01037 D113 0.00641 0.00001 0.00018 -0.00011 0.00007 0.00647 D114 -3.12237 0.00000 0.00023 -0.00024 -0.00001 -3.12238 D115 3.12641 -0.00001 -0.00043 0.00022 -0.00022 3.12619 D116 -0.02428 0.00000 0.00003 -0.00001 0.00003 -0.02425 D117 -0.00239 -0.00001 -0.00038 0.00009 -0.00029 -0.00268 D118 3.13012 0.00000 0.00008 -0.00013 -0.00005 3.13007 D119 -0.00783 0.00000 -0.00039 0.00035 -0.00004 -0.00787 D120 -3.08085 0.00001 -0.00108 0.00109 0.00001 -3.08084 D121 3.12468 0.00001 0.00007 0.00013 0.00020 3.12488 D122 0.05165 0.00002 -0.00062 0.00087 0.00025 0.05190 D123 0.44426 0.00003 0.00130 -0.00005 0.00126 0.44552 D124 2.50381 0.00006 0.00122 0.00030 0.00152 2.50532 D125 -1.59180 0.00001 0.00112 -0.00009 0.00103 -1.59077 D126 -2.76801 0.00001 0.00201 -0.00081 0.00120 -2.76681 D127 -0.70847 0.00005 0.00192 -0.00046 0.00146 -0.70701 D128 1.47911 -0.00001 0.00183 -0.00085 0.00098 1.48009 D129 -0.99800 -0.00004 0.00007 -0.00106 -0.00099 -0.99899 D130 -3.08865 -0.00003 0.00009 -0.00102 -0.00094 -3.08959 D131 1.10673 -0.00004 -0.00001 -0.00096 -0.00097 1.10576 D132 1.07157 0.00000 0.00009 -0.00068 -0.00059 1.07098 D133 -1.01908 0.00001 0.00010 -0.00065 -0.00054 -1.01963 D134 -3.10688 0.00000 0.00001 -0.00058 -0.00057 -3.10746 D135 3.10639 0.00002 0.00002 -0.00054 -0.00052 3.10587 D136 1.01573 0.00002 0.00003 -0.00051 -0.00047 1.01526 D137 -1.07207 0.00002 -0.00006 -0.00044 -0.00050 -1.07257 D138 -1.15667 0.00000 0.00102 -0.00138 -0.00037 -1.15703 D139 3.04727 0.00000 0.00098 -0.00131 -0.00033 3.04695 D140 0.95291 -0.00001 0.00103 -0.00145 -0.00042 0.95249 D141 3.04228 -0.00001 0.00089 -0.00161 -0.00072 3.04156 D142 0.96303 -0.00001 0.00085 -0.00154 -0.00069 0.96235 D143 -1.13133 -0.00002 0.00090 -0.00168 -0.00077 -1.13210 D144 1.00855 0.00001 0.00087 -0.00150 -0.00063 1.00792 D145 -1.07069 0.00001 0.00083 -0.00142 -0.00059 -1.07129 D146 3.11813 0.00000 0.00088 -0.00156 -0.00068 3.11745 D147 -0.91789 -0.00002 -0.00042 -0.00063 -0.00105 -0.91894 D148 -3.00081 -0.00003 -0.00042 -0.00071 -0.00113 -3.00194 D149 1.20295 -0.00003 -0.00043 -0.00071 -0.00114 1.20182 D150 1.16191 0.00000 -0.00060 -0.00022 -0.00082 1.16108 D151 -0.92101 -0.00001 -0.00060 -0.00030 -0.00090 -0.92192 D152 -3.00044 -0.00001 -0.00061 -0.00030 -0.00091 -3.00134 D153 -3.08949 0.00001 -0.00042 -0.00021 -0.00063 -3.09011 D154 1.11078 0.00000 -0.00042 -0.00028 -0.00071 1.11008 D155 -0.96864 0.00000 -0.00043 -0.00028 -0.00071 -0.96935 D156 -1.09059 0.00003 0.00101 -0.00014 0.00087 -1.08972 D157 3.10088 0.00003 0.00105 -0.00015 0.00090 3.10177 D158 1.00578 0.00003 0.00097 -0.00004 0.00093 1.00671 D159 -3.13636 0.00001 0.00104 -0.00042 0.00062 -3.13574 D160 1.05511 0.00001 0.00108 -0.00043 0.00064 1.05575 D161 -1.03999 0.00001 0.00100 -0.00032 0.00068 -1.03931 D162 1.12751 -0.00002 0.00097 -0.00061 0.00036 1.12787 D163 -0.96421 -0.00002 0.00100 -0.00062 0.00038 -0.96383 D164 -3.05931 -0.00002 0.00092 -0.00051 0.00042 -3.05889 D165 3.07854 0.00003 0.00006 0.00043 0.00049 3.07903 D166 -0.08691 -0.00001 0.00008 -0.00008 0.00000 -0.08691 D167 0.07763 0.00000 -0.00012 -0.00002 -0.00014 0.07749 D168 -3.08782 -0.00003 -0.00010 -0.00053 -0.00063 -3.08845 D169 -3.07186 0.00000 -0.00017 -0.00032 -0.00049 -3.07235 D170 -0.00107 -0.00005 -0.00035 -0.00020 -0.00055 -0.00162 D171 -0.06611 -0.00001 -0.00003 0.00012 0.00008 -0.06603 D172 3.00468 -0.00006 -0.00022 0.00023 0.00002 3.00470 D173 3.10972 -0.00001 0.00010 -0.00012 -0.00002 3.10971 D174 -0.03470 0.00001 0.00019 -0.00009 0.00010 -0.03460 D175 -0.00966 0.00003 0.00009 0.00036 0.00045 -0.00920 D176 3.12910 0.00005 0.00018 0.00039 0.00057 3.12967 D177 0.24676 -0.00001 -0.00116 -0.00010 -0.00126 0.24550 D178 2.29119 0.00002 -0.00109 -0.00010 -0.00119 2.28999 D179 -1.82409 0.00002 -0.00119 0.00018 -0.00101 -1.82510 D180 -2.91827 -0.00005 -0.00114 -0.00061 -0.00175 -2.92002 D181 -0.87384 -0.00002 -0.00108 -0.00061 -0.00168 -0.87552 D182 1.29407 -0.00002 -0.00118 -0.00032 -0.00150 1.29257 D183 3.13942 -0.00001 -0.00020 -0.00010 -0.00029 3.13913 D184 -0.02024 -0.00001 -0.00009 0.00009 0.00000 -0.02024 D185 -0.00501 0.00000 -0.00011 -0.00007 -0.00018 -0.00519 D186 3.11851 0.00001 0.00000 0.00012 0.00012 3.11863 D187 -3.11088 0.00001 0.00020 -0.00037 -0.00017 -3.11105 D188 0.03230 0.00000 -0.00008 0.00002 -0.00006 0.03224 D189 0.01266 0.00002 0.00031 -0.00018 0.00013 0.01279 D190 -3.12735 0.00001 0.00003 0.00021 0.00023 -3.12711 D191 0.01098 0.00001 0.00014 -0.00012 0.00002 0.01099 D192 -3.06224 0.00005 0.00031 -0.00023 0.00008 -3.06217 D193 -3.12902 -0.00001 -0.00014 0.00027 0.00012 -3.12890 D194 0.08094 0.00004 0.00002 0.00016 0.00018 0.08112 D195 0.59853 0.00002 -0.00048 -0.00147 -0.00194 0.59659 D196 2.67694 0.00006 -0.00042 -0.00157 -0.00198 2.67496 D197 -1.45054 0.00001 -0.00063 -0.00129 -0.00192 -1.45246 D198 -2.61367 -0.00003 -0.00066 -0.00135 -0.00201 -2.61568 D199 -0.53526 0.00000 -0.00060 -0.00145 -0.00205 -0.53731 D200 1.62044 -0.00004 -0.00081 -0.00118 -0.00199 1.61845 D201 -0.94703 -0.00001 0.00006 0.00033 0.00039 -0.94664 D202 -3.03505 -0.00001 0.00006 0.00033 0.00040 -3.03465 D203 1.16181 -0.00001 0.00009 0.00033 0.00042 1.16223 D204 1.12842 0.00001 0.00005 0.00039 0.00044 1.12887 D205 -0.95959 0.00001 0.00006 0.00039 0.00045 -0.95914 D206 -3.04592 0.00001 0.00008 0.00039 0.00047 -3.04545 D207 -3.12190 0.00001 0.00005 0.00028 0.00033 -3.12157 D208 1.07327 0.00001 0.00006 0.00028 0.00034 1.07361 D209 -1.01306 0.00002 0.00009 0.00027 0.00036 -1.01270 D210 -1.12435 -0.00003 -0.00029 -0.00005 -0.00033 -1.12468 D211 3.06777 -0.00003 -0.00025 -0.00015 -0.00039 3.06738 D212 0.96499 -0.00003 -0.00017 -0.00012 -0.00030 0.96469 D213 3.07924 0.00001 -0.00027 0.00015 -0.00013 3.07911 D214 0.98817 0.00001 -0.00023 0.00005 -0.00019 0.98799 D215 -1.11461 0.00001 -0.00016 0.00007 -0.00009 -1.11470 D216 1.07056 0.00002 -0.00030 0.00024 -0.00006 1.07050 D217 -1.02050 0.00001 -0.00026 0.00014 -0.00012 -1.02062 D218 -3.12328 0.00002 -0.00019 0.00016 -0.00003 -3.12331 D219 -0.91928 -0.00003 0.00035 -0.00006 0.00028 -0.91900 D220 -3.01095 -0.00003 0.00032 -0.00001 0.00032 -3.01063 D221 1.20310 -0.00002 0.00036 0.00003 0.00038 1.20349 D222 1.17895 0.00001 0.00040 -0.00016 0.00024 1.17919 D223 -0.91272 0.00001 0.00038 -0.00010 0.00028 -0.91244 D224 -2.98185 0.00002 0.00041 -0.00006 0.00034 -2.98151 D225 -3.07108 0.00002 0.00043 -0.00008 0.00035 -3.07072 D226 1.12045 0.00002 0.00041 -0.00003 0.00038 1.12083 D227 -0.94869 0.00003 0.00044 0.00001 0.00045 -0.94823 D228 -1.10563 -0.00003 0.00011 -0.00062 -0.00051 -1.10614 D229 3.09097 -0.00003 0.00014 -0.00069 -0.00056 3.09041 D230 0.98720 -0.00003 0.00013 -0.00067 -0.00054 0.98666 D231 3.12341 0.00000 0.00007 -0.00047 -0.00040 3.12301 D232 1.03683 0.00000 0.00010 -0.00055 -0.00045 1.03638 D233 -1.06695 0.00000 0.00009 -0.00052 -0.00043 -1.06738 D234 1.10798 0.00003 0.00014 -0.00057 -0.00043 1.10755 D235 -0.97860 0.00003 0.00016 -0.00064 -0.00048 -0.97908 D236 -3.08238 0.00002 0.00015 -0.00061 -0.00046 -3.08284 D237 3.11131 0.00000 0.00062 -0.00014 0.00047 3.11178 D238 -0.02592 -0.00008 0.00009 -0.00027 -0.00018 -0.02610 D239 -0.06557 -0.00008 -0.00027 -0.00052 -0.00079 -0.06636 D240 3.08039 -0.00017 -0.00080 -0.00065 -0.00144 3.07894 D241 -3.12045 -0.00002 -0.00107 0.00057 -0.00050 -3.12095 D242 -0.05123 0.00001 -0.00097 0.00137 0.00040 -0.05083 D243 0.05283 0.00007 -0.00027 0.00091 0.00064 0.05347 D244 3.12205 0.00009 -0.00017 0.00171 0.00154 3.12360 D245 -3.11573 0.00000 0.00044 -0.00031 0.00013 -3.11560 D246 0.03463 0.00003 0.00059 -0.00020 0.00039 0.03503 D247 0.02184 0.00008 0.00093 -0.00019 0.00074 0.02258 D248 -3.11098 0.00011 0.00108 -0.00008 0.00100 -3.10998 D249 -0.12574 0.00001 -0.00177 -0.00037 -0.00214 -0.12788 D250 1.93381 0.00000 -0.00201 -0.00024 -0.00225 1.93156 D251 -2.20130 0.00006 -0.00159 -0.00037 -0.00196 -2.20325 D252 3.02012 -0.00007 -0.00229 -0.00050 -0.00278 3.01733 D253 -1.20352 -0.00008 -0.00253 -0.00036 -0.00289 -1.20641 D254 0.94456 -0.00002 -0.00211 -0.00049 -0.00260 0.94196 D255 3.13978 -0.00002 -0.00040 0.00009 -0.00031 3.13946 D256 0.01042 0.00002 -0.00035 0.00051 0.00016 0.01057 D257 0.00704 0.00001 -0.00026 0.00021 -0.00005 0.00699 D258 -3.12232 0.00005 -0.00020 0.00062 0.00042 -3.12190 D259 3.12728 -0.00006 -0.00068 -0.00021 -0.00089 3.12640 D260 -0.02401 -0.00003 -0.00021 -0.00009 -0.00030 -0.02432 D261 -0.00209 -0.00002 -0.00063 0.00021 -0.00042 -0.00251 D262 3.12979 0.00001 -0.00016 0.00032 0.00017 3.12996 D263 -0.00811 -0.00002 0.00051 -0.00062 -0.00010 -0.00821 D264 -3.08040 -0.00005 0.00044 -0.00141 -0.00096 -3.08136 D265 3.12378 0.00001 0.00098 -0.00050 0.00048 3.12426 D266 0.05149 -0.00002 0.00091 -0.00129 -0.00038 0.05111 D267 0.44300 0.00001 0.00205 -0.00213 -0.00007 0.44293 D268 2.50326 -0.00002 0.00218 -0.00249 -0.00031 2.50295 D269 -1.59276 -0.00002 0.00182 -0.00222 -0.00040 -1.59316 D270 -2.77005 0.00004 0.00214 -0.00133 0.00081 -2.76924 D271 -0.70979 0.00000 0.00227 -0.00169 0.00057 -0.70922 D272 1.47737 0.00000 0.00191 -0.00142 0.00048 1.47786 D273 -1.00066 -0.00003 0.00020 -0.00070 -0.00050 -1.00116 D274 -3.09144 0.00000 0.00033 -0.00069 -0.00036 -3.09180 D275 1.10412 -0.00002 0.00017 -0.00059 -0.00042 1.10371 D276 1.06994 -0.00002 -0.00008 -0.00059 -0.00067 1.06927 D277 -1.02084 0.00000 0.00005 -0.00058 -0.00053 -1.02137 D278 -3.10846 -0.00001 -0.00012 -0.00047 -0.00059 -3.10905 D279 3.10469 0.00000 -0.00013 -0.00047 -0.00059 3.10409 D280 1.01391 0.00003 0.00000 -0.00046 -0.00046 1.01346 D281 -1.07371 0.00001 -0.00016 -0.00035 -0.00051 -1.07422 D282 -1.15933 -0.00002 0.00069 -0.00048 0.00020 -1.15912 D283 3.04503 -0.00004 0.00054 -0.00048 0.00007 3.04510 D284 0.95044 -0.00004 0.00060 -0.00052 0.00008 0.95052 D285 3.03882 0.00004 0.00087 -0.00040 0.00047 3.03930 D286 0.96000 0.00002 0.00073 -0.00039 0.00034 0.96034 D287 -1.13459 0.00002 0.00079 -0.00044 0.00035 -1.13424 D288 1.00539 0.00003 0.00087 -0.00046 0.00042 1.00581 D289 -1.07343 0.00001 0.00073 -0.00045 0.00028 -1.07315 D290 3.11516 0.00001 0.00079 -0.00050 0.00029 3.11546 D291 -0.92026 0.00000 0.00029 -0.00043 -0.00013 -0.92039 D292 -3.00328 0.00000 0.00025 -0.00035 -0.00010 -3.00338 D293 1.20056 -0.00001 0.00031 -0.00047 -0.00016 1.20040 D294 1.15998 -0.00001 0.00041 -0.00067 -0.00025 1.15973 D295 -0.92304 -0.00001 0.00037 -0.00059 -0.00022 -0.92326 D296 -3.00239 -0.00002 0.00043 -0.00071 -0.00028 -3.00267 D297 -3.09163 0.00002 0.00050 -0.00047 0.00003 -3.09160 D298 1.10853 0.00002 0.00046 -0.00039 0.00006 1.10860 D299 -0.97081 0.00001 0.00051 -0.00051 0.00000 -0.97081 D300 -1.08781 0.00002 -0.00060 0.00053 -0.00008 -1.08789 D301 3.10358 0.00002 -0.00044 0.00037 -0.00007 3.10352 D302 1.00857 0.00002 -0.00046 0.00037 -0.00010 1.00847 D303 -3.13356 -0.00001 -0.00072 0.00046 -0.00026 -3.13382 D304 1.05784 -0.00001 -0.00056 0.00030 -0.00025 1.05759 D305 -1.03717 -0.00001 -0.00058 0.00030 -0.00028 -1.03745 D306 1.12998 -0.00002 -0.00071 0.00042 -0.00029 1.12969 D307 -0.96181 -0.00001 -0.00054 0.00026 -0.00028 -0.96209 D308 -3.05682 -0.00002 -0.00057 0.00026 -0.00031 -3.05713 Item Value Threshold Converged? Maximum Force 0.000324 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.013731 0.001800 NO RMS Displacement 0.002607 0.001200 NO Predicted change in Energy=-3.369525D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 9 01:00:37 2017, MaxMem= 2147483648 cpu: 123.1 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 8.75D-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 0.000003 0.001001 -1.099337 2 33 0 -1.865837 -0.130310 0.871182 3 33 0 1.865510 0.130169 0.871656 4 6 0 -3.566595 -0.956270 0.195130 5 6 0 -3.562890 -2.164152 -0.548930 6 6 0 -4.789445 -2.732850 -0.929039 7 1 0 -4.788726 -3.643338 -1.525219 8 6 0 -6.000239 -2.159548 -0.556631 9 1 0 -6.941246 -2.614193 -0.863038 10 6 0 -5.999996 -1.009412 0.230749 11 1 0 -6.949484 -0.581793 0.543509 12 6 0 -4.803489 -0.395618 0.623664 13 6 0 -2.292679 -2.886599 -0.998023 14 1 0 -1.439420 -2.474143 -0.450466 15 6 0 -2.311928 -4.393213 -0.671896 16 1 0 -2.511788 -4.561517 0.393486 17 1 0 -1.335120 -4.829128 -0.916588 18 1 0 -3.077907 -4.923082 -1.253185 19 6 0 -2.040790 -2.671389 -2.504421 20 1 0 -2.848425 -3.130262 -3.091706 21 1 0 -1.087833 -3.130351 -2.802085 22 1 0 -2.004221 -1.604374 -2.756984 23 6 0 -4.868810 0.802237 1.574835 24 1 0 -4.019365 1.460706 1.362405 25 6 0 -6.134428 1.670450 1.449028 26 1 0 -6.311591 1.991302 0.415061 27 1 0 -6.018154 2.566565 2.072419 28 1 0 -7.028073 1.138301 1.802227 29 6 0 -4.731535 0.299198 3.029725 30 1 0 -5.581641 -0.350702 3.279747 31 1 0 -4.723022 1.145676 3.730844 32 1 0 -3.806060 -0.273409 3.163159 33 6 0 -1.870995 1.771310 0.116048 34 6 0 -2.435923 2.171197 -1.136262 35 6 0 -2.391855 3.527712 -1.502135 36 1 0 -2.845072 3.829590 -2.444406 37 6 0 -1.778814 4.479657 -0.698743 38 1 0 -1.755149 5.524755 -1.004042 39 6 0 -1.179154 4.083736 0.497056 40 1 0 -0.687211 4.828641 1.117339 41 6 0 -1.206197 2.751211 0.920263 42 6 0 -3.102561 1.219314 -2.126987 43 1 0 -2.953022 0.195494 -1.778321 44 6 0 -4.621800 1.466741 -2.198814 45 1 0 -5.084577 1.363850 -1.214930 46 1 0 -5.090282 0.739321 -2.874910 47 1 0 -4.824463 2.477526 -2.579778 48 6 0 -2.496832 1.323318 -3.543058 49 1 0 -2.702871 2.302608 -3.994584 50 1 0 -2.941639 0.554857 -4.189700 51 1 0 -1.409319 1.176147 -3.525405 52 6 0 -0.596865 2.415300 2.280019 53 1 0 -0.350481 1.349166 2.290657 54 6 0 0.713323 3.161235 2.585696 55 1 0 1.441992 3.034620 1.776760 56 1 0 1.151376 2.757170 3.507417 57 1 0 0.550197 4.236623 2.738525 58 6 0 -1.645018 2.655869 3.385417 59 1 0 -1.932987 3.716238 3.413551 60 1 0 -1.235542 2.380055 4.367283 61 1 0 -2.543687 2.055169 3.203092 62 6 0 3.566602 0.955891 0.196570 63 6 0 3.563306 2.164525 -0.546290 64 6 0 4.790071 2.733012 -0.926048 65 1 0 4.789717 3.643920 -1.521560 66 6 0 6.000663 2.158561 -0.554644 67 1 0 6.941860 2.612992 -0.860786 68 6 0 6.000006 1.007418 0.231232 69 1 0 6.949351 0.578636 0.542796 70 6 0 4.803250 0.393913 0.623881 71 6 0 2.293236 2.887133 -0.995339 72 1 0 1.439783 2.473578 -0.448923 73 6 0 2.311236 4.393355 -0.667192 74 1 0 2.508980 4.560490 0.398771 75 1 0 1.334690 4.829014 -0.913311 76 1 0 3.078023 4.924335 -1.246451 77 6 0 2.042541 2.673857 -2.502237 78 1 0 2.850383 3.134255 -3.088070 79 1 0 1.089461 3.132537 -2.800022 80 1 0 2.007145 1.607199 -2.756432 81 6 0 4.867848 -0.805502 1.573124 82 1 0 4.017017 -1.462292 1.360847 83 6 0 6.131887 -1.675638 1.444203 84 1 0 6.306824 -1.995442 0.409510 85 1 0 6.015237 -2.572344 2.066655 86 1 0 7.026947 -1.145286 1.796557 87 6 0 4.733276 -0.304390 3.028884 88 1 0 5.584787 0.343731 3.278810 89 1 0 4.724217 -1.151909 3.728747 90 1 0 3.808953 0.269590 3.164296 91 6 0 1.871420 -1.770718 0.115635 92 6 0 2.435991 -2.169202 -1.137194 93 6 0 2.393114 -3.525539 -1.503820 94 1 0 2.845942 -3.826299 -2.446650 95 6 0 1.781435 -4.478555 -0.700588 96 1 0 1.758838 -5.523549 -1.006315 97 6 0 1.181812 -4.083839 0.495615 98 1 0 0.691099 -4.829576 1.115885 99 6 0 1.207610 -2.751427 0.919458 100 6 0 3.100657 -1.216030 -2.127988 101 1 0 2.950558 -0.192429 -1.778715 102 6 0 4.620116 -1.461786 -2.202177 103 1 0 5.084778 -1.357100 -1.219366 104 1 0 5.086498 -0.734718 -2.880113 105 1 0 4.823310 -2.472800 -2.582262 106 6 0 2.493307 -1.320212 -3.543518 107 1 0 2.701923 -2.298453 -3.996208 108 1 0 2.935119 -0.549764 -4.189844 109 1 0 1.405397 -1.176323 -3.524621 110 6 0 0.597781 -2.416899 2.279294 111 1 0 0.352695 -1.350529 2.291395 112 6 0 -0.713388 -3.161992 2.583048 113 1 0 -1.441949 -3.032260 1.774523 114 1 0 -1.150918 -2.759899 3.505875 115 1 0 -0.551517 -4.237982 2.732967 116 6 0 1.644926 -2.660150 3.385077 117 1 0 1.933265 -3.720472 3.410755 118 1 0 1.234340 -2.386986 4.367219 119 1 0 2.543545 -2.058674 3.205048 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762241 0.0448373 0.0389761 Leave Link 202 at Thu Mar 9 01:00:37 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9620.8766807874 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= -0.3533197938 Hartrees. Nuclear repulsion after empirical dispersion term = 9620.5233609935 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Mar 9 01:00:38 2017, MaxMem= 2147483648 cpu: 0.8 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135800 LenP2D= 282289. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.94D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.06D-06 EigRej= 9.74D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.6845939679 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= 1430 1442 1455 1461 1473 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Mar 9 01:10:14 2017, MaxMem= 2147483648 cpu: 3163.0 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 9 01:10:15 2017, MaxMem= 2147483648 cpu: 3.0 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000250 -0.000030 0.000186 Ang= -0.04 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 9 01:10:28 2017, MaxMem= 2147483648 cpu: 69.7 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.66163645549 DIIS: error= 3.87D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66163645549 IErMin= 1 ErrMin= 3.87D-05 ErrMax= 3.87D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.43D-05 BMatP= 1.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=5.63D-06 MaxDP=4.90D-04 OVMax= 5.82D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 5.63D-06 CP: 1.00D+00 E= -6346.66165915934 Delta-E= -0.000022703845 Rises=F Damp=F DIIS: error= 9.64D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66165915934 IErMin= 2 ErrMin= 9.64D-06 ErrMax= 9.64D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.80D-07 BMatP= 1.43D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.313D-01 0.969D+00 Coeff: 0.313D-01 0.969D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.82D-06 MaxDP=4.75D-04 DE=-2.27D-05 OVMax= 7.10D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 2.71D-06 CP: 1.00D+00 8.62D-01 E= -6346.66165634844 Delta-E= 0.000002810899 Rises=F Damp=F DIIS: error= 3.29D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66165915934 IErMin= 2 ErrMin= 9.64D-06 ErrMax= 3.29D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.64D-06 BMatP= 3.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.370D-03 0.732D+00 0.268D+00 Coeff: 0.370D-03 0.732D+00 0.268D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.76D-06 MaxDP=2.68D-04 DE= 2.81D-06 OVMax= 5.47D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 4.36D-07 CP: 1.00D+00 9.36D-01 3.90D-01 E= -6346.66165955546 Delta-E= -0.000003207022 Rises=F Damp=F DIIS: error= 4.81D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66165955546 IErMin= 4 ErrMin= 4.81D-06 ErrMax= 4.81D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.09D-08 BMatP= 3.80D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.182D-02 0.424D+00 0.182D+00 0.396D+00 Coeff: -0.182D-02 0.424D+00 0.182D+00 0.396D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.03D-07 MaxDP=3.82D-05 DE=-3.21D-06 OVMax= 7.46D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 1.11D-07 CP: 1.00D+00 9.50D-01 3.35D-01 4.81D-01 E= -6346.66165964267 Delta-E= -0.000000087206 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66165964267 IErMin= 5 ErrMin= 1.49D-06 ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.60D-09 BMatP= 8.09D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.106D-02 0.216D+00 0.968D-01 0.254D+00 0.434D+00 Coeff: -0.106D-02 0.216D+00 0.968D-01 0.254D+00 0.434D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=6.93D-08 MaxDP=9.46D-06 DE=-8.72D-08 OVMax= 2.54D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 5.05D-08 CP: 1.00D+00 9.50D-01 3.39D-01 4.74D-01 5.83D-01 E= -6346.66165964849 Delta-E= -0.000000005819 Rises=F Damp=F DIIS: error= 5.61D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.66165964849 IErMin= 6 ErrMin= 5.61D-07 ErrMax= 5.61D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.20D-09 BMatP= 5.60D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.443D-03 0.860D-01 0.403D-01 0.117D+00 0.317D+00 0.439D+00 Coeff: -0.443D-03 0.860D-01 0.403D-01 0.117D+00 0.317D+00 0.439D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.47D-08 MaxDP=4.34D-06 DE=-5.82D-09 OVMax= 9.89D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 2.07D-08 CP: 1.00D+00 9.50D-01 3.41D-01 4.71D-01 6.40D-01 CP: 4.77D-01 E= -6346.66165964954 Delta-E= -0.000000001050 Rises=F Damp=F DIIS: error= 2.56D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66165964954 IErMin= 7 ErrMin= 2.56D-07 ErrMax= 2.56D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.34D-10 BMatP= 1.20D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.169D-03 0.313D-01 0.154D-01 0.496D-01 0.172D+00 0.327D+00 Coeff-Com: 0.405D+00 Coeff: -0.169D-03 0.313D-01 0.154D-01 0.496D-01 0.172D+00 0.327D+00 Coeff: 0.405D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.38D-08 MaxDP=1.83D-06 DE=-1.05D-09 OVMax= 4.68D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 7.04D-09 CP: 1.00D+00 9.50D-01 3.41D-01 4.78D-01 6.38D-01 CP: 5.89D-01 5.15D-01 E= -6346.66165964992 Delta-E= -0.000000000384 Rises=F Damp=F DIIS: error= 9.32D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -6346.66165964992 IErMin= 8 ErrMin= 9.32D-08 ErrMax= 9.32D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.00D-11 BMatP= 2.34D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.390D-04 0.554D-02 0.301D-02 0.128D-01 0.616D-01 0.146D+00 Coeff-Com: 0.288D+00 0.484D+00 Coeff: -0.390D-04 0.554D-02 0.301D-02 0.128D-01 0.616D-01 0.146D+00 Coeff: 0.288D+00 0.484D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.08D-09 MaxDP=4.41D-07 DE=-3.84D-10 OVMax= 1.63D-06 SCF Done: E(RB97D) = -6346.66165965 A.U. after 8 cycles NFock= 8 Conv=0.41D-08 -V/T= 2.0026 KE= 6.329893082805D+03 PE=-3.428358277610D+04 EE= 1.198650467265D+04 Leave Link 502 at Thu Mar 9 01:18:03 2017, MaxMem= 2147483648 cpu: 2518.3 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135800 LenP2D= 282289. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Mar 9 01:18:14 2017, MaxMem= 2147483648 cpu: 60.6 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 9 01:18:14 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Thu Mar 9 01:19:58 2017, MaxMem= 2147483648 cpu: 576.2 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-7.97314587D-04 1.31649341D-04-5.09108054D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000056659 0.000000775 0.000035754 2 33 -0.000014093 0.000008266 -0.000077480 3 33 0.000010163 -0.000020380 -0.000034472 4 6 -0.000015358 0.000017766 0.000017634 5 6 0.000008681 -0.000009010 -0.000011030 6 6 -0.000007761 0.000007868 -0.000006554 7 1 -0.000010707 -0.000002955 -0.000001981 8 6 0.000002896 0.000024901 0.000008882 9 1 -0.000017298 -0.000010229 -0.000009931 10 6 0.000020314 -0.000007509 -0.000001259 11 1 -0.000008182 -0.000003629 -0.000010509 12 6 -0.000013654 -0.000026348 0.000013964 13 6 -0.000030180 0.000025409 0.000024884 14 1 -0.000011583 0.000026800 0.000000829 15 6 0.000041989 0.000004077 0.000025139 16 1 -0.000011457 -0.000002549 -0.000002663 17 1 -0.000034943 0.000002129 -0.000020350 18 1 0.000000065 -0.000002265 -0.000005079 19 6 0.000012217 -0.000003100 -0.000050374 20 1 -0.000011806 -0.000008010 0.000021106 21 1 -0.000000151 0.000001273 -0.000002842 22 1 -0.000002496 -0.000015867 0.000004906 23 6 0.000020064 0.000021615 -0.000021524 24 1 0.000026118 0.000010137 -0.000013912 25 6 -0.000067044 0.000041598 0.000003808 26 1 0.000003712 -0.000000685 -0.000002996 27 1 0.000014460 -0.000006425 -0.000007146 28 1 0.000015327 0.000010707 -0.000005886 29 6 0.000001896 -0.000007184 0.000027443 30 1 -0.000001958 0.000004197 -0.000012953 31 1 0.000001831 0.000004950 -0.000005050 32 1 0.000001945 0.000003677 -0.000007713 33 6 -0.000036895 -0.000009721 0.000038882 34 6 0.000028444 -0.000013135 -0.000012783 35 6 0.000006939 -0.000001921 0.000009479 36 1 -0.000006635 -0.000001737 -0.000012213 37 6 0.000039952 0.000005289 0.000030367 38 1 -0.000011483 0.000012520 -0.000006020 39 6 -0.000020985 -0.000009230 -0.000023643 40 1 0.000009815 0.000011095 -0.000008703 41 6 0.000005191 0.000009635 0.000036006 42 6 0.000004560 0.000026415 0.000056658 43 1 0.000002850 -0.000014301 0.000022521 44 6 -0.000037715 -0.000004550 -0.000011435 45 1 0.000009082 0.000003187 -0.000008869 46 1 0.000006333 0.000008606 -0.000002115 47 1 0.000007666 0.000005414 0.000004631 48 6 0.000042489 -0.000013927 -0.000052541 49 1 -0.000009440 0.000001410 0.000011295 50 1 0.000003734 0.000011489 0.000004015 51 1 -0.000001105 0.000009498 0.000005691 52 6 0.000019288 -0.000035227 -0.000026470 53 1 -0.000024325 0.000015318 -0.000015933 54 6 0.000025065 0.000042633 0.000036813 55 1 0.000002235 -0.000016460 0.000010090 56 1 -0.000005612 -0.000005918 -0.000007572 57 1 -0.000007183 -0.000008531 -0.000002081 58 6 -0.000031931 0.000001215 0.000022583 59 1 0.000010821 0.000001962 -0.000014830 60 1 0.000002697 0.000002773 -0.000003362 61 1 0.000014757 0.000018214 0.000006103 62 6 -0.000011962 -0.000003690 -0.000020564 63 6 0.000030290 -0.000016427 -0.000036802 64 6 0.000004331 -0.000020235 0.000010286 65 1 -0.000015406 0.000016948 -0.000004984 66 6 -0.000022578 -0.000004443 0.000017533 67 1 0.000016476 -0.000000636 -0.000016894 68 6 -0.000018901 -0.000002395 0.000020249 69 1 0.000017959 -0.000001522 0.000007933 70 6 -0.000002444 0.000007127 0.000009720 71 6 -0.000033995 0.000030249 0.000060401 72 1 0.000007844 -0.000001942 0.000003315 73 6 0.000006314 0.000016708 -0.000029783 74 1 0.000016177 -0.000004448 -0.000009998 75 1 0.000027196 -0.000002018 0.000001811 76 1 0.000016284 -0.000005899 0.000006923 77 6 0.000011841 -0.000001370 -0.000045556 78 1 -0.000000816 0.000000875 0.000003002 79 1 0.000013387 -0.000002808 0.000007998 80 1 -0.000009111 0.000008071 0.000007631 81 6 0.000018497 -0.000042775 -0.000006502 82 1 0.000011054 0.000047679 0.000000050 83 6 0.000044026 -0.000001084 0.000009779 84 1 -0.000006839 0.000002359 0.000016311 85 1 -0.000011174 -0.000003866 -0.000007980 86 1 -0.000014353 -0.000017525 0.000003315 87 6 0.000008440 0.000027160 0.000023451 88 1 0.000000801 -0.000019058 -0.000002543 89 1 -0.000006336 -0.000001329 0.000000074 90 1 -0.000006635 -0.000017274 -0.000010568 91 6 -0.000027295 0.000031815 0.000018551 92 6 0.000019057 -0.000003209 -0.000019470 93 6 -0.000024518 -0.000006232 0.000004296 94 1 0.000015776 -0.000010734 0.000007535 95 6 -0.000030656 0.000022084 0.000006057 96 1 0.000009619 -0.000015862 0.000000555 97 6 0.000019702 0.000023672 -0.000013586 98 1 -0.000017940 -0.000021988 -0.000001551 99 6 0.000016852 -0.000076800 0.000041271 100 6 0.000007562 0.000008387 -0.000006637 101 1 0.000022793 -0.000014098 0.000006819 102 6 0.000043293 -0.000010085 -0.000004717 103 1 -0.000025374 -0.000029160 -0.000013905 104 1 -0.000011141 -0.000005269 0.000005729 105 1 -0.000019615 -0.000006071 -0.000001582 106 6 0.000021458 -0.000001674 -0.000041031 107 1 -0.000016645 0.000010333 0.000004840 108 1 0.000001190 -0.000008343 0.000006449 109 1 0.000008526 -0.000001607 0.000013639 110 6 -0.000004364 0.000009290 -0.000005476 111 1 -0.000026136 -0.000016661 -0.000011386 112 6 0.000000807 -0.000016076 0.000034945 113 1 0.000003773 -0.000001940 -0.000007240 114 1 0.000004764 0.000009696 -0.000010512 115 1 -0.000004838 0.000002310 -0.000006016 116 6 0.000019141 0.000017621 0.000002227 117 1 -0.000013168 -0.000016355 -0.000005168 118 1 0.000005849 0.000007150 -0.000001372 119 1 -0.000003797 -0.000008640 0.000019920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000077480 RMS 0.000018857 Leave Link 716 at Thu Mar 9 01:19:58 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/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 0.000133787 RMS 0.000023228 Search for a local minimum. Step number 37 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .23228D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 DE= -4.19D-06 DEPred=-3.37D-06 R= 1.24D+00 TightC=F SS= 1.41D+00 RLast= 1.36D-02 DXNew= 8.4090D-02 4.0886D-02 Trust test= 1.24D+00 RLast= 1.36D-02 DXMaxT set to 5.00D-02 ITU= 1 -1 1 0 1 -1 1 -1 1 0 1 0 -1 0 -1 0 -1 0 -1 0 ITU= 0 -1 0 -1 0 -1 1 0 -1 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00181 0.00268 0.00277 0.00282 0.00286 Eigenvalues --- 0.00310 0.00322 0.00323 0.00358 0.00374 Eigenvalues --- 0.00395 0.00401 0.00405 0.00412 0.00459 Eigenvalues --- 0.00471 0.00485 0.00496 0.00549 0.00656 Eigenvalues --- 0.00738 0.00910 0.00926 0.01119 0.01199 Eigenvalues --- 0.01237 0.01273 0.01343 0.01365 0.01401 Eigenvalues --- 0.01467 0.01518 0.01674 0.01784 0.01970 Eigenvalues --- 0.02018 0.02155 0.02202 0.02247 0.02279 Eigenvalues --- 0.02289 0.02302 0.02317 0.02320 0.02343 Eigenvalues --- 0.02350 0.02379 0.02386 0.02394 0.02402 Eigenvalues --- 0.02416 0.02432 0.02452 0.02456 0.02481 Eigenvalues --- 0.02506 0.03067 0.03281 0.03466 0.03627 Eigenvalues --- 0.03767 0.03801 0.03858 0.03898 0.03916 Eigenvalues --- 0.04001 0.04131 0.04173 0.04333 0.04844 Eigenvalues --- 0.04910 0.04969 0.04994 0.05001 0.05038 Eigenvalues --- 0.05053 0.05109 0.05183 0.05320 0.05349 Eigenvalues --- 0.05397 0.05409 0.05425 0.05436 0.05449 Eigenvalues --- 0.05461 0.05486 0.05502 0.05509 0.05514 Eigenvalues --- 0.05538 0.05564 0.05585 0.05611 0.05623 Eigenvalues --- 0.05631 0.05635 0.05640 0.05645 0.05651 Eigenvalues --- 0.05653 0.05655 0.05663 0.05670 0.05676 Eigenvalues --- 0.05690 0.05698 0.05720 0.05722 0.05729 Eigenvalues --- 0.05758 0.05760 0.05774 0.05781 0.05835 Eigenvalues --- 0.05966 0.05978 0.06290 0.07256 0.07481 Eigenvalues --- 0.08574 0.10450 0.12279 0.13086 0.13224 Eigenvalues --- 0.13679 0.14173 0.14459 0.14523 0.14579 Eigenvalues --- 0.15384 0.15543 0.15680 0.15777 0.15831 Eigenvalues --- 0.15888 0.15958 0.15994 0.15998 0.15998 Eigenvalues --- 0.15998 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 0.16001 Eigenvalues --- 0.16001 0.16003 0.16004 0.16005 0.16015 Eigenvalues --- 0.16018 0.16027 0.16035 0.16041 0.16056 Eigenvalues --- 0.16061 0.16080 0.16099 0.16122 0.16145 Eigenvalues --- 0.16196 0.16205 0.16315 0.16356 0.16501 Eigenvalues --- 0.16655 0.16778 0.17218 0.17403 0.17735 Eigenvalues --- 0.17973 0.18075 0.18317 0.18393 0.18531 Eigenvalues --- 0.18750 0.19060 0.19294 0.19637 0.20448 Eigenvalues --- 0.21078 0.21532 0.22083 0.22123 0.22163 Eigenvalues --- 0.22251 0.23472 0.23482 0.23595 0.23631 Eigenvalues --- 0.24387 0.24663 0.24814 0.24902 0.24973 Eigenvalues --- 0.25235 0.25510 0.26580 0.26924 0.27968 Eigenvalues --- 0.28427 0.28754 0.28799 0.28920 0.28960 Eigenvalues --- 0.29029 0.29236 0.29387 0.29539 0.29579 Eigenvalues --- 0.29638 0.29669 0.29700 0.29737 0.29997 Eigenvalues --- 0.30093 0.30264 0.30322 0.30532 0.30609 Eigenvalues --- 0.30772 0.31024 0.31603 0.32540 0.34095 Eigenvalues --- 0.35148 0.37870 0.38496 0.39401 0.39806 Eigenvalues --- 0.40100 0.40971 0.41600 0.42638 0.44026 Eigenvalues --- 0.44259 0.44622 0.44812 0.45481 0.46448 Eigenvalues --- 0.46643 0.47079 0.47318 0.47428 0.47567 Eigenvalues --- 0.47619 0.47695 0.47739 0.47786 0.47903 Eigenvalues --- 0.48060 0.48173 0.48210 0.48445 0.48745 Eigenvalues --- 0.48870 0.49771 0.50003 0.50279 0.50441 Eigenvalues --- 0.50628 0.50783 0.51080 0.51127 0.51145 Eigenvalues --- 0.51165 0.51188 0.51231 0.51247 0.51281 Eigenvalues --- 0.51283 0.51286 0.51291 0.51295 0.51296 Eigenvalues --- 0.51310 0.51320 0.51326 0.51332 0.51336 Eigenvalues --- 0.51340 0.51359 0.51366 0.51375 0.51382 Eigenvalues --- 0.51387 0.51394 0.51414 0.51423 0.51424 Eigenvalues --- 0.51429 0.51431 0.51448 0.51457 0.51469 Eigenvalues --- 0.51486 0.51499 0.51501 0.51514 0.51516 Eigenvalues --- 0.51537 0.51566 0.51580 0.51609 0.51639 Eigenvalues --- 0.51729 0.52489 0.53348 0.54375 0.57486 Eigenvalues --- 0.57530 0.57588 0.57616 0.57638 0.57678 Eigenvalues --- 0.57734 0.57773 0.57824 0.57852 0.57931 Eigenvalues --- 0.60717 0.71591 0.75081 0.85001 0.94089 Eigenvalues --- 1.35240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-5.76377566D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.46D-06 SmlDif= 1.00D-05 RMS Error= 0.4906230436D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.72092 0.14951 0.15069 -0.04684 0.02572 Iteration 1 RMS(Cart)= 0.00178462 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000123 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 ITry= 1 IFail=0 DXMaxC= 7.74D-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 5.13420 -0.00001 -0.00002 -0.00035 -0.00037 5.13383 R2 5.13422 -0.00002 0.00019 -0.00056 -0.00037 5.13385 R3 3.79446 -0.00004 -0.00006 0.00000 -0.00005 3.79441 R4 3.86652 -0.00009 -0.00003 -0.00039 -0.00042 3.86609 R5 3.79420 0.00004 0.00004 0.00010 0.00014 3.79433 R6 3.86585 0.00006 0.00010 0.00004 0.00014 3.86600 R7 2.68089 -0.00003 0.00000 -0.00005 -0.00004 2.68085 R8 2.69104 -0.00006 -0.00003 -0.00002 -0.00005 2.69098 R9 2.65393 0.00000 0.00000 -0.00002 -0.00002 2.65391 R10 2.88890 -0.00001 -0.00001 -0.00007 -0.00008 2.88882 R11 2.05661 0.00000 0.00000 0.00004 0.00004 2.05665 R12 2.62759 0.00002 0.00003 -0.00003 0.00000 2.62760 R13 2.05805 0.00002 0.00001 0.00005 0.00006 2.05811 R14 2.63397 0.00001 0.00003 -0.00005 -0.00002 2.63395 R15 2.05468 0.00000 0.00000 0.00004 0.00004 2.05472 R16 2.64748 0.00000 0.00001 -0.00001 0.00000 2.64748 R17 2.89310 0.00000 -0.00001 0.00002 0.00001 2.89312 R18 2.06836 0.00002 -0.00002 0.00003 0.00001 2.06837 R19 2.91325 0.00000 -0.00003 0.00008 0.00005 2.91330 R20 2.91471 0.00003 0.00004 0.00006 0.00010 2.91481 R21 2.07294 0.00000 0.00002 -0.00003 -0.00002 2.07293 R22 2.07358 -0.00003 -0.00002 -0.00004 -0.00006 2.07352 R23 2.07473 0.00000 0.00000 -0.00001 0.00000 2.07472 R24 2.07676 0.00000 0.00001 -0.00002 -0.00001 2.07675 R25 2.07644 0.00000 0.00002 -0.00004 -0.00001 2.07643 R26 2.07323 -0.00001 0.00000 -0.00004 -0.00004 2.07319 R27 2.07032 0.00002 0.00000 0.00000 0.00000 2.07032 R28 2.91006 0.00003 -0.00003 0.00014 0.00011 2.91018 R29 2.92059 0.00001 0.00002 0.00003 0.00004 2.92063 R30 2.07304 0.00000 0.00001 -0.00002 -0.00001 2.07303 R31 2.07454 -0.00002 -0.00001 -0.00003 -0.00004 2.07450 R32 2.07572 -0.00001 0.00000 -0.00004 -0.00004 2.07568 R33 2.07660 -0.00001 0.00000 -0.00002 -0.00002 2.07658 R34 2.07712 0.00000 0.00001 -0.00003 -0.00002 2.07710 R35 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R36 2.70392 -0.00007 -0.00001 -0.00004 -0.00006 2.70386 R37 2.70497 0.00000 0.00005 -0.00007 -0.00003 2.70494 R38 2.65635 -0.00001 0.00003 -0.00005 -0.00003 2.65633 R39 2.88579 -0.00002 -0.00001 -0.00001 -0.00003 2.88577 R40 2.05660 0.00001 0.00001 0.00005 0.00005 2.05666 R41 2.62356 0.00002 -0.00001 0.00003 0.00002 2.62358 R42 2.05798 0.00002 0.00001 0.00004 0.00005 2.05803 R43 2.63634 -0.00001 0.00003 -0.00008 -0.00004 2.63630 R44 2.05420 0.00001 0.00000 0.00005 0.00005 2.05424 R45 2.64255 0.00001 0.00000 0.00001 0.00001 2.64256 R46 2.88643 0.00000 0.00002 -0.00007 -0.00004 2.88639 R47 2.06330 0.00003 0.00001 0.00001 0.00002 2.06332 R48 2.91194 0.00001 0.00001 0.00007 0.00008 2.91202 R49 2.91715 0.00004 -0.00002 0.00014 0.00013 2.91728 R50 2.06385 -0.00001 0.00002 -0.00003 -0.00001 2.06384 R51 2.07502 0.00000 0.00000 -0.00002 -0.00002 2.07500 R52 2.07689 -0.00001 0.00000 -0.00003 -0.00003 2.07686 R53 2.07469 0.00000 0.00001 -0.00002 -0.00001 2.07468 R54 2.07572 -0.00001 0.00000 -0.00003 -0.00003 2.07569 R55 2.07410 0.00000 0.00000 -0.00003 -0.00002 2.07408 R56 2.06790 -0.00003 0.00002 -0.00008 -0.00007 2.06783 R57 2.90702 0.00001 0.00001 0.00005 0.00007 2.90708 R58 2.91435 0.00002 0.00000 0.00007 0.00007 2.91442 R59 2.07127 -0.00001 0.00002 -0.00002 0.00000 2.07127 R60 2.07416 -0.00001 0.00000 -0.00003 -0.00003 2.07413 R61 2.07563 0.00000 0.00000 -0.00002 -0.00001 2.07561 R62 2.07707 0.00000 0.00000 -0.00002 -0.00002 2.07705 R63 2.07681 0.00000 0.00001 -0.00003 -0.00002 2.07679 R64 2.07155 -0.00002 0.00000 -0.00005 -0.00005 2.07150 R65 2.68091 0.00003 0.00002 -0.00004 -0.00003 2.68089 R66 2.69093 0.00003 0.00002 0.00005 0.00007 2.69100 R67 2.65394 -0.00002 -0.00001 0.00000 -0.00001 2.65393 R68 2.88880 -0.00002 -0.00002 -0.00002 -0.00003 2.88877 R69 2.05658 0.00002 0.00001 0.00005 0.00006 2.05664 R70 2.62765 -0.00002 0.00001 -0.00006 -0.00005 2.62760 R71 2.05805 0.00002 0.00001 0.00005 0.00006 2.05811 R72 2.63394 0.00000 0.00002 -0.00002 0.00000 2.63394 R73 2.05467 0.00002 0.00001 0.00003 0.00004 2.05471 R74 2.64750 -0.00001 0.00002 -0.00005 -0.00003 2.64747 R75 2.89309 0.00001 0.00001 0.00002 0.00004 2.89312 R76 2.06835 0.00000 0.00001 -0.00002 -0.00002 2.06833 R77 2.91331 -0.00002 -0.00004 0.00005 0.00001 2.91332 R78 2.91476 0.00002 0.00003 0.00006 0.00009 2.91485 R79 2.07295 -0.00001 0.00001 -0.00003 -0.00002 2.07293 R80 2.07355 -0.00002 -0.00001 -0.00003 -0.00004 2.07351 R81 2.07478 0.00000 0.00001 -0.00004 -0.00003 2.07475 R82 2.07679 0.00000 0.00000 -0.00002 -0.00002 2.07677 R83 2.07649 -0.00001 0.00001 -0.00005 -0.00004 2.07645 R84 2.07322 -0.00001 -0.00001 -0.00002 -0.00002 2.07319 R85 2.07039 -0.00005 0.00002 -0.00009 -0.00007 2.07032 R86 2.91015 0.00000 -0.00002 0.00009 0.00006 2.91021 R87 2.92050 0.00001 0.00002 0.00010 0.00011 2.92062 R88 2.07308 -0.00002 0.00000 -0.00003 -0.00003 2.07305 R89 2.07452 -0.00001 0.00000 -0.00005 -0.00004 2.07447 R90 2.07574 -0.00002 0.00000 -0.00004 -0.00004 2.07570 R91 2.07663 -0.00001 -0.00001 -0.00003 -0.00004 2.07660 R92 2.07713 -0.00001 0.00001 -0.00003 -0.00003 2.07711 R93 2.07196 0.00001 0.00001 -0.00002 0.00000 2.07195 R94 2.70377 0.00009 0.00003 0.00013 0.00016 2.70393 R95 2.70473 0.00007 0.00011 0.00006 0.00018 2.70491 R96 2.65633 0.00000 0.00005 -0.00005 0.00000 2.65633 R97 2.88577 0.00003 0.00002 0.00000 0.00002 2.88579 R98 2.05662 0.00001 0.00001 0.00002 0.00003 2.05665 R99 2.62364 -0.00002 -0.00002 -0.00003 -0.00006 2.62358 R100 2.05797 0.00002 0.00001 0.00004 0.00005 2.05803 R101 2.63632 -0.00003 0.00006 -0.00013 -0.00007 2.63625 R102 2.05421 0.00001 -0.00001 0.00006 0.00004 2.05425 R103 2.64267 -0.00002 -0.00006 0.00004 -0.00003 2.64264 R104 2.88637 0.00000 -0.00002 0.00005 0.00003 2.88640 R105 2.06342 -0.00002 -0.00001 -0.00007 -0.00008 2.06335 R106 2.91205 -0.00003 -0.00005 0.00010 0.00005 2.91210 R107 2.91744 0.00001 -0.00003 0.00003 0.00000 2.91744 R108 2.06386 -0.00003 0.00000 -0.00001 -0.00001 2.06385 R109 2.07503 0.00000 0.00001 -0.00004 -0.00003 2.07500 R110 2.07690 -0.00001 0.00000 -0.00004 -0.00003 2.07686 R111 2.07475 -0.00002 0.00000 -0.00003 -0.00004 2.07471 R112 2.07571 -0.00001 0.00000 -0.00003 -0.00003 2.07568 R113 2.07406 -0.00001 0.00001 -0.00003 -0.00002 2.07404 R114 2.06781 0.00001 0.00001 0.00000 0.00000 2.06782 R115 2.90711 0.00000 -0.00001 0.00005 0.00004 2.90714 R116 2.91437 0.00002 0.00003 0.00005 0.00008 2.91445 R117 2.07125 0.00000 0.00002 -0.00004 -0.00002 2.07123 R118 2.07416 -0.00001 -0.00001 -0.00002 -0.00003 2.07413 R119 2.07563 -0.00001 0.00001 -0.00003 -0.00002 2.07561 R120 2.07705 0.00000 0.00000 -0.00002 -0.00002 2.07703 R121 2.07681 0.00000 0.00001 -0.00003 -0.00002 2.07679 R122 2.07156 -0.00001 -0.00001 -0.00002 -0.00003 2.07153 A1 1.51846 0.00012 0.00022 -0.00036 -0.00014 1.51832 A2 1.93625 -0.00006 -0.00003 0.00002 -0.00001 1.93625 A3 1.25469 0.00000 -0.00011 0.00025 0.00014 1.25484 A4 1.82958 -0.00002 -0.00003 -0.00022 -0.00026 1.82933 A5 1.93625 0.00009 -0.00008 0.00007 0.00000 1.93624 A6 1.25529 -0.00001 -0.00031 0.00014 -0.00017 1.25512 A7 1.82909 0.00005 0.00015 0.00030 0.00045 1.82955 A8 2.12304 0.00000 0.00004 0.00001 0.00005 2.12309 A9 2.06285 -0.00005 -0.00004 0.00003 -0.00002 2.06283 A10 2.08899 0.00004 0.00005 -0.00001 0.00004 2.08902 A11 2.07653 -0.00002 -0.00002 0.00002 0.00000 2.07653 A12 2.16350 -0.00007 -0.00009 0.00003 -0.00006 2.16344 A13 2.04294 0.00008 0.00011 -0.00005 0.00005 2.04299 A14 2.07884 0.00001 0.00003 -0.00002 0.00001 2.07885 A15 2.11889 -0.00001 -0.00001 -0.00002 -0.00003 2.11887 A16 2.08545 0.00000 -0.00001 0.00003 0.00002 2.08547 A17 2.10009 0.00000 -0.00001 0.00001 0.00000 2.10008 A18 2.08446 0.00001 0.00002 0.00000 0.00002 2.08448 A19 2.09850 -0.00001 -0.00001 -0.00001 -0.00001 2.09849 A20 2.07930 0.00000 -0.00001 -0.00002 -0.00003 2.07927 A21 2.11776 -0.00002 -0.00002 0.00001 -0.00001 2.11775 A22 2.08613 0.00002 0.00003 0.00001 0.00004 2.08617 A23 2.07707 -0.00001 -0.00001 -0.00001 -0.00002 2.07706 A24 2.13184 -0.00013 -0.00008 -0.00016 -0.00024 2.13160 A25 2.07213 0.00013 0.00010 0.00016 0.00026 2.07239 A26 1.89936 -0.00002 -0.00006 0.00003 -0.00003 1.89933 A27 1.97069 0.00005 0.00006 -0.00013 -0.00007 1.97062 A28 1.93549 -0.00001 0.00005 -0.00008 -0.00004 1.93545 A29 1.84645 0.00000 -0.00004 0.00025 0.00021 1.84667 A30 1.88462 0.00003 -0.00008 0.00022 0.00014 1.88476 A31 1.92304 -0.00004 0.00006 -0.00024 -0.00019 1.92286 A32 1.93658 0.00000 -0.00004 0.00014 0.00010 1.93667 A33 1.90705 -0.00003 -0.00002 -0.00010 -0.00013 1.90692 A34 1.94805 0.00000 0.00007 -0.00025 -0.00018 1.94786 A35 1.89422 0.00002 -0.00001 0.00020 0.00019 1.89441 A36 1.88920 0.00000 0.00002 0.00000 0.00002 1.88923 A37 1.88733 0.00000 -0.00001 0.00003 0.00001 1.88735 A38 1.92159 -0.00004 -0.00002 -0.00018 -0.00020 1.92140 A39 1.92616 0.00001 -0.00006 0.00010 0.00005 1.92620 A40 1.94548 0.00001 -0.00001 -0.00001 -0.00002 1.94546 A41 1.89461 0.00001 0.00005 0.00002 0.00006 1.89467 A42 1.88343 0.00001 0.00001 0.00005 0.00005 1.88348 A43 1.89122 0.00000 0.00004 0.00002 0.00006 1.89127 A44 1.89305 -0.00001 -0.00006 -0.00002 -0.00009 1.89297 A45 2.01024 0.00004 0.00008 0.00001 0.00008 2.01032 A46 1.90330 -0.00003 0.00003 -0.00021 -0.00018 1.90312 A47 1.85723 0.00000 -0.00002 0.00011 0.00009 1.85732 A48 1.88524 0.00001 -0.00006 0.00011 0.00004 1.88528 A49 1.91072 0.00000 0.00003 0.00002 0.00005 1.91077 A50 1.95479 0.00000 -0.00001 -0.00006 -0.00007 1.95472 A51 1.90369 -0.00001 -0.00001 -0.00001 -0.00001 1.90368 A52 1.94898 -0.00002 0.00001 -0.00018 -0.00016 1.94881 A53 1.88976 0.00001 0.00001 0.00009 0.00010 1.88986 A54 1.88955 0.00001 0.00001 0.00000 0.00002 1.88957 A55 1.87448 0.00001 -0.00002 0.00017 0.00015 1.87463 A56 1.91555 -0.00001 0.00002 -0.00010 -0.00008 1.91547 A57 1.92889 0.00000 -0.00001 0.00001 0.00000 1.92889 A58 1.93854 -0.00001 -0.00006 -0.00001 -0.00007 1.93848 A59 1.89264 0.00001 0.00002 0.00005 0.00007 1.89271 A60 1.89276 0.00001 0.00002 0.00004 0.00006 1.89282 A61 1.89444 0.00000 0.00001 0.00000 0.00002 1.89445 A62 2.19414 -0.00012 -0.00007 -0.00024 -0.00031 2.19383 A63 2.01276 0.00007 0.00006 0.00014 0.00020 2.01296 A64 2.07576 0.00005 0.00000 0.00008 0.00008 2.07584 A65 2.07730 0.00000 0.00002 -0.00004 -0.00002 2.07728 A66 2.17239 -0.00008 -0.00006 0.00005 -0.00002 2.17238 A67 2.03348 0.00008 0.00005 -0.00001 0.00003 2.03352 A68 2.07143 0.00001 0.00002 -0.00001 0.00000 2.07143 A69 2.12342 -0.00002 -0.00001 -0.00003 -0.00004 2.12337 A70 2.08831 0.00001 -0.00001 0.00004 0.00004 2.08834 A71 2.10062 -0.00001 0.00001 -0.00003 -0.00002 2.10060 A72 2.08429 0.00002 0.00000 0.00004 0.00004 2.08433 A73 2.09821 -0.00001 0.00000 -0.00002 -0.00002 2.09819 A74 2.08192 0.00000 -0.00005 0.00004 -0.00001 2.08191 A75 2.11944 0.00000 0.00002 -0.00002 0.00000 2.11944 A76 2.08180 0.00001 0.00002 -0.00002 0.00000 2.08180 A77 2.08436 -0.00004 -0.00003 -0.00004 -0.00007 2.08429 A78 2.13517 0.00001 -0.00004 0.00014 0.00010 2.13527 A79 2.06152 0.00003 0.00008 -0.00010 -0.00001 2.06151 A80 1.89392 0.00000 -0.00007 0.00017 0.00010 1.89402 A81 1.93965 0.00002 -0.00008 0.00010 0.00002 1.93967 A82 1.96258 -0.00002 0.00012 -0.00022 -0.00009 1.96249 A83 1.87599 -0.00001 0.00003 -0.00011 -0.00008 1.87592 A84 1.87797 0.00000 -0.00008 0.00019 0.00010 1.87808 A85 1.91059 0.00001 0.00007 -0.00012 -0.00005 1.91054 A86 1.93976 -0.00001 -0.00002 -0.00004 -0.00006 1.93970 A87 1.92088 -0.00001 -0.00001 -0.00005 -0.00006 1.92081 A88 1.92371 0.00000 0.00003 -0.00007 -0.00005 1.92367 A89 1.88756 0.00001 0.00002 0.00002 0.00004 1.88760 A90 1.89735 0.00001 -0.00003 0.00008 0.00005 1.89740 A91 1.89353 0.00001 0.00001 0.00008 0.00009 1.89362 A92 1.94306 -0.00002 0.00006 -0.00024 -0.00018 1.94289 A93 1.91134 0.00001 -0.00002 0.00003 0.00002 1.91136 A94 1.94444 -0.00001 -0.00004 0.00003 -0.00001 1.94443 A95 1.88170 0.00001 0.00000 0.00008 0.00008 1.88178 A96 1.88827 0.00001 0.00000 0.00005 0.00005 1.88832 A97 1.89326 0.00000 0.00000 0.00006 0.00005 1.89331 A98 1.88887 -0.00001 -0.00009 0.00014 0.00005 1.88892 A99 1.99327 0.00004 0.00006 -0.00015 -0.00009 1.99318 A100 1.90990 -0.00001 0.00004 -0.00004 0.00000 1.90990 A101 1.85327 0.00000 -0.00006 0.00015 0.00010 1.85336 A102 1.87343 0.00002 0.00002 0.00010 0.00012 1.87355 A103 1.93991 -0.00004 0.00001 -0.00017 -0.00016 1.93975 A104 1.94286 -0.00002 -0.00003 -0.00009 -0.00012 1.94275 A105 1.90527 0.00000 -0.00003 0.00005 0.00002 1.90529 A106 1.95617 -0.00002 0.00004 -0.00023 -0.00019 1.95599 A107 1.88801 0.00001 0.00002 0.00007 0.00008 1.88810 A108 1.89075 0.00002 0.00000 0.00010 0.00010 1.89085 A109 1.87849 0.00001 -0.00001 0.00012 0.00011 1.87860 A110 1.92506 -0.00002 0.00000 -0.00014 -0.00014 1.92492 A111 1.92622 0.00000 0.00000 -0.00003 -0.00003 1.92620 A112 1.93101 0.00001 -0.00002 0.00005 0.00003 1.93104 A113 1.89322 0.00001 0.00000 0.00007 0.00007 1.89328 A114 1.89455 0.00001 -0.00001 0.00010 0.00009 1.89464 A115 1.89285 0.00000 0.00004 -0.00005 -0.00002 1.89283 A116 2.12288 0.00010 0.00003 -0.00004 -0.00002 2.12286 A117 2.06301 -0.00007 -0.00003 0.00006 0.00002 2.06304 A118 2.08906 -0.00003 0.00000 -0.00003 -0.00004 2.08902 A119 2.07650 0.00001 0.00001 0.00001 0.00002 2.07652 A120 2.16332 0.00008 0.00005 -0.00002 0.00003 2.16335 A121 2.04312 -0.00009 -0.00006 0.00002 -0.00004 2.04308 A122 2.07887 -0.00001 -0.00001 0.00002 0.00001 2.07887 A123 2.11887 0.00001 0.00000 -0.00001 -0.00001 2.11886 A124 2.08545 0.00000 0.00002 -0.00001 0.00000 2.08545 A125 2.10011 0.00000 -0.00002 0.00002 0.00000 2.10010 A126 2.08448 0.00000 0.00000 0.00000 0.00000 2.08448 A127 2.09846 0.00000 0.00001 -0.00001 0.00000 2.09846 A128 2.07928 0.00000 0.00001 -0.00004 -0.00003 2.07925 A129 2.11775 0.00000 0.00000 0.00002 0.00001 2.11776 A130 2.08615 0.00000 0.00000 0.00002 0.00002 2.08617 A131 2.07707 0.00001 -0.00001 -0.00002 -0.00003 2.07704 A132 2.13163 0.00000 0.00001 -0.00006 -0.00005 2.13158 A133 2.07237 -0.00001 -0.00001 0.00006 0.00005 2.07242 A134 1.89925 0.00000 0.00000 0.00006 0.00006 1.89932 A135 1.97100 -0.00003 -0.00007 -0.00013 -0.00020 1.97080 A136 1.93548 0.00002 0.00005 -0.00009 -0.00004 1.93544 A137 1.84626 0.00003 0.00004 0.00017 0.00022 1.84648 A138 1.88467 0.00000 0.00004 0.00000 0.00003 1.88471 A139 1.92298 -0.00001 -0.00006 0.00001 -0.00005 1.92293 A140 1.93671 0.00000 0.00000 -0.00006 -0.00006 1.93665 A141 1.90686 -0.00001 -0.00001 -0.00001 -0.00001 1.90685 A142 1.94804 -0.00001 0.00001 -0.00015 -0.00015 1.94789 A143 1.89431 0.00001 0.00001 0.00010 0.00010 1.89441 A144 1.88926 0.00000 -0.00001 0.00003 0.00002 1.88928 A145 1.88725 0.00001 0.00000 0.00011 0.00011 1.88736 A146 1.92132 0.00000 -0.00003 0.00006 0.00003 1.92134 A147 1.92625 0.00000 -0.00003 -0.00003 -0.00006 1.92619 A148 1.94555 -0.00001 0.00004 -0.00017 -0.00013 1.94542 A149 1.89467 0.00000 0.00001 0.00005 0.00006 1.89473 A150 1.88337 0.00001 0.00002 0.00008 0.00010 1.88347 A151 1.89133 0.00000 -0.00001 0.00002 0.00001 1.89134 A152 1.89310 0.00000 0.00000 -0.00008 -0.00008 1.89302 A153 2.01019 0.00003 0.00001 0.00015 0.00015 2.01035 A154 1.90323 -0.00003 0.00004 -0.00017 -0.00013 1.90309 A155 1.85718 0.00000 0.00003 0.00006 0.00009 1.85728 A156 1.88522 0.00000 0.00001 -0.00002 0.00000 1.88521 A157 1.91085 0.00001 -0.00009 0.00006 -0.00003 1.91082 A158 1.95473 0.00000 -0.00001 0.00002 0.00001 1.95473 A159 1.90376 -0.00001 0.00003 -0.00012 -0.00009 1.90367 A160 1.94892 -0.00001 -0.00001 -0.00015 -0.00015 1.94876 A161 1.88979 0.00000 0.00001 0.00006 0.00007 1.88986 A162 1.88953 0.00001 -0.00002 0.00008 0.00006 1.88959 A163 1.87453 0.00001 0.00000 0.00012 0.00012 1.87466 A164 1.91558 0.00000 -0.00004 -0.00001 -0.00005 1.91553 A165 1.92887 0.00001 0.00000 0.00001 0.00001 1.92888 A166 1.93851 -0.00003 0.00000 -0.00011 -0.00010 1.93841 A167 1.89266 0.00000 0.00001 0.00007 0.00008 1.89273 A168 1.89273 0.00001 0.00003 0.00005 0.00007 1.89280 A169 1.89448 0.00000 0.00000 0.00000 0.00000 1.89448 A170 2.19387 0.00004 0.00007 0.00001 0.00008 2.19394 A171 2.01285 -0.00001 -0.00005 0.00006 0.00001 2.01286 A172 2.07594 -0.00004 -0.00002 -0.00010 -0.00012 2.07583 A173 2.07725 -0.00001 0.00001 0.00003 0.00003 2.07728 A174 2.17248 0.00006 0.00001 -0.00002 -0.00001 2.17247 A175 2.03345 -0.00005 -0.00002 -0.00001 -0.00003 2.03342 A176 2.07135 0.00000 -0.00001 0.00008 0.00007 2.07142 A177 2.12337 0.00002 -0.00001 0.00003 0.00002 2.12339 A178 2.08842 -0.00002 0.00001 -0.00010 -0.00009 2.08834 A179 2.10064 -0.00001 0.00002 -0.00004 -0.00003 2.10061 A180 2.08428 0.00001 0.00002 0.00000 0.00002 2.08430 A181 2.09820 0.00000 -0.00003 0.00004 0.00001 2.09820 A182 2.08195 -0.00001 -0.00004 -0.00002 -0.00006 2.08190 A183 2.11943 0.00001 0.00000 0.00004 0.00005 2.11948 A184 2.08177 0.00000 0.00003 -0.00002 0.00001 2.08178 A185 2.08425 0.00001 0.00001 0.00000 0.00001 2.08426 A186 2.13542 -0.00001 -0.00012 0.00014 0.00002 2.13544 A187 2.06138 -0.00001 0.00010 -0.00012 -0.00002 2.06136 A188 1.89416 -0.00001 -0.00001 -0.00007 -0.00008 1.89408 A189 1.93999 0.00001 -0.00007 -0.00015 -0.00022 1.93977 A190 1.96226 0.00002 0.00009 0.00014 0.00022 1.96248 A191 1.87596 0.00001 -0.00001 0.00002 0.00001 1.87597 A192 1.87808 0.00000 -0.00003 0.00005 0.00002 1.87809 A193 1.91028 -0.00003 0.00004 0.00001 0.00004 1.91032 A194 1.94003 -0.00003 -0.00005 -0.00013 -0.00018 1.93985 A195 1.92082 -0.00001 0.00003 -0.00011 -0.00008 1.92074 A196 1.92373 -0.00001 0.00002 -0.00009 -0.00006 1.92367 A197 1.88747 0.00002 0.00001 0.00010 0.00011 1.88758 A198 1.89729 0.00002 -0.00002 0.00011 0.00009 1.89738 A199 1.89343 0.00001 0.00001 0.00014 0.00015 1.89357 A200 1.94274 0.00000 0.00003 0.00002 0.00005 1.94279 A201 1.91128 0.00001 0.00001 0.00000 0.00001 1.91129 A202 1.94477 -0.00002 -0.00004 -0.00015 -0.00019 1.94458 A203 1.88170 0.00000 -0.00001 0.00007 0.00006 1.88176 A204 1.88836 0.00000 0.00001 0.00000 0.00000 1.88836 A205 1.89322 0.00001 0.00000 0.00007 0.00007 1.89330 A206 1.88884 -0.00001 -0.00001 0.00004 0.00003 1.88887 A207 1.99325 0.00001 0.00009 -0.00009 0.00000 1.99325 A208 1.90997 0.00000 0.00000 -0.00013 -0.00013 1.90984 A209 1.85346 0.00000 0.00003 -0.00003 0.00000 1.85347 A210 1.87325 0.00002 0.00000 0.00021 0.00021 1.87346 A211 1.93985 -0.00002 -0.00012 0.00003 -0.00009 1.93977 A212 1.94288 -0.00001 0.00002 -0.00012 -0.00010 1.94278 A213 1.90533 -0.00002 0.00001 -0.00008 -0.00008 1.90525 A214 1.95607 0.00000 -0.00005 0.00001 -0.00004 1.95602 A215 1.88796 0.00001 0.00000 0.00009 0.00010 1.88806 A216 1.89083 0.00000 0.00003 0.00002 0.00004 1.89087 A217 1.87849 0.00001 0.00000 0.00010 0.00010 1.87859 A218 1.92520 -0.00003 -0.00008 -0.00008 -0.00016 1.92504 A219 1.92612 0.00001 -0.00003 0.00009 0.00005 1.92618 A220 1.93082 0.00002 0.00007 0.00000 0.00007 1.93089 A221 1.89327 0.00001 0.00002 0.00001 0.00003 1.89329 A222 1.89452 0.00001 0.00005 0.00000 0.00005 1.89457 A223 1.89298 -0.00002 -0.00002 -0.00002 -0.00004 1.89294 D1 -2.75568 0.00003 -0.00007 -0.00025 -0.00032 -2.75600 D2 1.79284 0.00004 0.00000 -0.00008 -0.00008 1.79275 D3 -2.75622 -0.00004 0.00020 -0.00005 0.00015 -2.75607 D4 1.79264 -0.00006 0.00011 -0.00041 -0.00029 1.79234 D5 0.84370 0.00001 -0.00004 -0.00020 -0.00024 0.84346 D6 -2.43653 0.00000 0.00035 -0.00005 0.00030 -2.43623 D7 2.16903 -0.00002 -0.00018 0.00001 -0.00017 2.16886 D8 -1.11121 -0.00002 0.00021 0.00015 0.00037 -1.11084 D9 1.31443 -0.00012 -0.00027 -0.00089 -0.00115 1.31328 D10 -1.79190 -0.00010 0.00012 -0.00017 -0.00006 -1.79195 D11 -0.56355 -0.00006 -0.00023 -0.00101 -0.00124 -0.56479 D12 2.61331 -0.00004 0.00015 -0.00029 -0.00014 2.61317 D13 0.84402 -0.00004 0.00003 -0.00022 -0.00019 0.84383 D14 -2.43560 -0.00006 -0.00009 -0.00036 -0.00045 -2.43605 D15 2.16984 -0.00002 -0.00028 0.00005 -0.00023 2.16960 D16 -1.10979 -0.00005 -0.00040 -0.00009 -0.00049 -1.11028 D17 1.31348 0.00003 0.00049 -0.00091 -0.00042 1.31306 D18 -1.79273 0.00004 0.00041 0.00012 0.00053 -1.79220 D19 -0.56473 -0.00006 0.00067 -0.00094 -0.00027 -0.56500 D20 2.61225 -0.00005 0.00059 0.00009 0.00068 2.61293 D21 3.07884 -0.00002 0.00021 0.00022 0.00042 3.07926 D22 -0.08613 -0.00003 -0.00011 0.00054 0.00043 -0.08570 D23 0.07792 -0.00001 -0.00018 0.00006 -0.00012 0.07780 D24 -3.08705 -0.00002 -0.00050 0.00039 -0.00011 -3.08716 D25 -3.07205 0.00001 -0.00020 -0.00032 -0.00052 -3.07257 D26 -0.00173 0.00002 0.00004 -0.00051 -0.00047 -0.00221 D27 -0.06632 0.00001 0.00019 -0.00017 0.00001 -0.06630 D28 3.00401 0.00001 0.00042 -0.00036 0.00006 3.00406 D29 3.11002 0.00000 -0.00007 0.00008 0.00002 3.11003 D30 -0.03485 0.00001 0.00006 0.00007 0.00013 -0.03471 D31 -0.00981 0.00001 0.00023 -0.00022 0.00001 -0.00980 D32 3.12851 0.00002 0.00036 -0.00023 0.00013 3.12864 D33 0.24592 -0.00002 0.00009 -0.00128 -0.00119 0.24473 D34 2.29054 -0.00001 0.00004 -0.00104 -0.00099 2.28955 D35 -1.82469 -0.00003 0.00020 -0.00152 -0.00132 -1.82601 D36 -2.91863 -0.00003 -0.00022 -0.00096 -0.00118 -2.91981 D37 -0.87401 -0.00002 -0.00027 -0.00072 -0.00098 -0.87499 D38 1.29395 -0.00004 -0.00011 -0.00120 -0.00131 1.29263 D39 3.13919 -0.00001 -0.00006 -0.00021 -0.00027 3.13892 D40 -0.02034 0.00000 0.00005 -0.00009 -0.00003 -0.02037 D41 -0.00569 0.00000 0.00007 -0.00022 -0.00015 -0.00583 D42 3.11797 0.00001 0.00019 -0.00010 0.00009 3.11805 D43 -3.11053 -0.00001 -0.00015 -0.00002 -0.00018 -3.11070 D44 0.03249 0.00000 -0.00005 -0.00003 -0.00008 0.03241 D45 0.01314 0.00000 -0.00004 0.00010 0.00006 0.01320 D46 -3.12702 0.00000 0.00006 0.00009 0.00015 -3.12687 D47 0.01093 0.00000 -0.00007 0.00016 0.00009 0.01102 D48 -3.06185 0.00000 -0.00029 0.00036 0.00007 -3.06178 D49 -3.12923 0.00000 0.00003 0.00015 0.00019 -3.12904 D50 0.08117 0.00001 -0.00019 0.00035 0.00016 0.08134 D51 0.59814 -0.00001 0.00006 -0.00125 -0.00118 0.59695 D52 2.67655 0.00000 0.00004 -0.00111 -0.00107 2.67548 D53 -1.45096 0.00000 0.00016 -0.00125 -0.00109 -1.45205 D54 -2.61453 -0.00001 0.00029 -0.00144 -0.00115 -2.61568 D55 -0.53612 0.00000 0.00027 -0.00131 -0.00104 -0.53716 D56 1.61956 0.00000 0.00039 -0.00144 -0.00105 1.61850 D57 -0.94557 -0.00001 -0.00038 -0.00009 -0.00047 -0.94604 D58 -3.03350 -0.00001 -0.00033 -0.00036 -0.00069 -3.03419 D59 1.16315 0.00000 -0.00034 -0.00017 -0.00051 1.16264 D60 1.13002 0.00000 -0.00045 0.00003 -0.00042 1.12960 D61 -0.95791 -0.00001 -0.00039 -0.00024 -0.00064 -0.95854 D62 -3.04444 0.00000 -0.00041 -0.00005 -0.00045 -3.04490 D63 -3.12033 0.00001 -0.00054 0.00030 -0.00023 -3.12056 D64 1.07492 0.00000 -0.00048 0.00004 -0.00045 1.07448 D65 -1.01161 0.00001 -0.00049 0.00023 -0.00026 -1.01187 D66 -1.12426 -0.00001 -0.00037 0.00013 -0.00023 -1.12449 D67 3.06777 -0.00001 -0.00038 0.00016 -0.00022 3.06755 D68 0.96533 -0.00002 -0.00038 0.00007 -0.00031 0.96502 D69 3.07943 0.00000 -0.00027 0.00001 -0.00026 3.07917 D70 0.98827 0.00000 -0.00028 0.00004 -0.00024 0.98803 D71 -1.11416 -0.00001 -0.00028 -0.00005 -0.00033 -1.11450 D72 1.07058 0.00001 -0.00021 -0.00028 -0.00049 1.07009 D73 -1.02058 0.00001 -0.00022 -0.00026 -0.00048 -1.02105 D74 -3.12301 0.00000 -0.00022 -0.00034 -0.00057 -3.12358 D75 -0.91865 0.00000 0.00017 -0.00010 0.00008 -0.91857 D76 -3.01024 0.00000 0.00018 -0.00017 0.00001 -3.01023 D77 1.20396 0.00000 0.00020 -0.00027 -0.00007 1.20389 D78 1.17954 0.00000 0.00013 -0.00004 0.00009 1.17962 D79 -0.91205 0.00000 0.00013 -0.00011 0.00002 -0.91203 D80 -2.98104 0.00000 0.00015 -0.00021 -0.00006 -2.98110 D81 -3.07039 0.00001 0.00006 0.00016 0.00021 -3.07018 D82 1.12121 0.00001 0.00006 0.00009 0.00015 1.12135 D83 -0.94778 0.00001 0.00008 -0.00001 0.00007 -0.94772 D84 -1.10610 -0.00002 -0.00023 0.00038 0.00016 -1.10594 D85 3.09048 -0.00002 -0.00025 0.00037 0.00012 3.09060 D86 0.98674 -0.00002 -0.00022 0.00036 0.00014 0.98688 D87 3.12306 0.00001 -0.00013 0.00046 0.00034 3.12339 D88 1.03645 0.00001 -0.00015 0.00045 0.00030 1.03675 D89 -1.06729 0.00001 -0.00012 0.00044 0.00032 -1.06697 D90 1.10761 0.00001 -0.00009 0.00026 0.00017 1.10778 D91 -0.97900 0.00001 -0.00011 0.00025 0.00014 -0.97887 D92 -3.08274 0.00001 -0.00008 0.00024 0.00016 -3.08258 D93 3.11216 0.00002 0.00032 0.00063 0.00095 3.11311 D94 -0.02538 0.00000 0.00041 0.00050 0.00091 -0.02447 D95 -0.06585 0.00000 -0.00007 -0.00011 -0.00018 -0.06604 D96 3.07979 -0.00002 0.00002 -0.00024 -0.00022 3.07957 D97 -3.12147 -0.00003 -0.00019 -0.00075 -0.00094 -3.12241 D98 -0.05150 -0.00004 0.00005 -0.00066 -0.00061 -0.05211 D99 0.05284 0.00000 0.00017 -0.00008 0.00009 0.05293 D100 3.12280 -0.00001 0.00041 0.00001 0.00042 3.12322 D101 -3.11541 0.00000 -0.00003 0.00012 0.00008 -3.11533 D102 0.03494 0.00000 -0.00006 0.00022 0.00016 0.03511 D103 0.02245 0.00002 -0.00012 0.00024 0.00012 0.02257 D104 -3.11038 0.00002 -0.00014 0.00034 0.00020 -3.11018 D105 -0.12837 0.00002 0.00014 -0.00047 -0.00033 -0.12870 D106 1.93078 0.00002 0.00009 -0.00044 -0.00035 1.93043 D107 -2.20365 0.00003 0.00021 -0.00068 -0.00047 -2.20412 D108 3.01718 0.00000 0.00023 -0.00060 -0.00037 3.01681 D109 -1.20686 0.00000 0.00018 -0.00057 -0.00039 -1.20725 D110 0.94190 0.00001 0.00030 -0.00081 -0.00051 0.94139 D111 3.13922 0.00000 0.00005 -0.00005 0.00000 3.13922 D112 0.01037 0.00000 0.00009 -0.00014 -0.00005 0.01032 D113 0.00647 0.00001 0.00003 0.00006 0.00008 0.00656 D114 -3.12238 0.00000 0.00007 -0.00004 0.00003 -3.12235 D115 3.12619 0.00000 -0.00010 -0.00017 -0.00028 3.12592 D116 -0.02425 0.00000 0.00001 -0.00006 -0.00005 -0.02430 D117 -0.00268 0.00000 -0.00006 -0.00027 -0.00033 -0.00300 D118 3.13007 0.00000 0.00005 -0.00015 -0.00010 3.12996 D119 -0.00787 0.00000 -0.00014 0.00017 0.00003 -0.00783 D120 -3.08084 0.00001 -0.00037 0.00007 -0.00029 -3.08114 D121 3.12488 0.00000 -0.00003 0.00028 0.00026 3.12513 D122 0.05190 0.00001 -0.00026 0.00019 -0.00007 0.05183 D123 0.44552 0.00000 0.00000 -0.00112 -0.00112 0.44440 D124 2.50532 0.00001 -0.00010 -0.00092 -0.00102 2.50431 D125 -1.59077 -0.00001 0.00000 -0.00129 -0.00129 -1.59205 D126 -2.76681 -0.00001 0.00024 -0.00102 -0.00079 -2.76760 D127 -0.70701 0.00000 0.00014 -0.00083 -0.00069 -0.70769 D128 1.48009 -0.00002 0.00024 -0.00120 -0.00096 1.47913 D129 -0.99899 -0.00001 0.00028 -0.00096 -0.00069 -0.99968 D130 -3.08959 -0.00001 0.00027 -0.00092 -0.00065 -3.09025 D131 1.10576 -0.00001 0.00024 -0.00093 -0.00069 1.10507 D132 1.07098 0.00000 0.00017 -0.00077 -0.00060 1.07038 D133 -1.01963 0.00000 0.00016 -0.00073 -0.00057 -1.02019 D134 -3.10746 0.00000 0.00013 -0.00074 -0.00061 -3.10806 D135 3.10587 0.00000 0.00012 -0.00067 -0.00055 3.10532 D136 1.01526 0.00000 0.00011 -0.00062 -0.00051 1.01475 D137 -1.07257 0.00000 0.00009 -0.00064 -0.00055 -1.07312 D138 -1.15703 -0.00001 0.00036 -0.00098 -0.00062 -1.15766 D139 3.04695 -0.00001 0.00034 -0.00096 -0.00062 3.04632 D140 0.95249 -0.00001 0.00037 -0.00107 -0.00069 0.95180 D141 3.04156 0.00000 0.00042 -0.00118 -0.00076 3.04079 D142 0.96235 0.00000 0.00040 -0.00116 -0.00076 0.96159 D143 -1.13210 0.00000 0.00044 -0.00127 -0.00083 -1.13294 D144 1.00792 0.00000 0.00039 -0.00110 -0.00070 1.00722 D145 -1.07129 0.00000 0.00037 -0.00107 -0.00070 -1.07199 D146 3.11745 0.00000 0.00041 -0.00118 -0.00077 3.11667 D147 -0.91894 -0.00001 0.00019 -0.00084 -0.00065 -0.91960 D148 -3.00194 -0.00001 0.00020 -0.00090 -0.00070 -3.00264 D149 1.20182 -0.00001 0.00020 -0.00094 -0.00074 1.20108 D150 1.16108 0.00000 0.00007 -0.00065 -0.00058 1.16050 D151 -0.92192 0.00000 0.00008 -0.00071 -0.00063 -0.92254 D152 -3.00134 0.00000 0.00008 -0.00075 -0.00067 -3.00201 D153 -3.09011 0.00000 0.00007 -0.00053 -0.00046 -3.09057 D154 1.11008 0.00000 0.00009 -0.00059 -0.00051 1.10957 D155 -0.96935 0.00000 0.00009 -0.00063 -0.00055 -0.96990 D156 -1.08972 -0.00001 0.00011 0.00067 0.00078 -1.08894 D157 3.10177 0.00000 0.00011 0.00069 0.00080 3.10258 D158 1.00671 0.00000 0.00008 0.00074 0.00082 1.00753 D159 -3.13574 0.00000 0.00018 0.00047 0.00065 -3.13509 D160 1.05575 0.00000 0.00019 0.00049 0.00068 1.05643 D161 -1.03931 0.00000 0.00016 0.00054 0.00070 -1.03861 D162 1.12787 0.00001 0.00023 0.00032 0.00055 1.12842 D163 -0.96383 0.00001 0.00024 0.00034 0.00058 -0.96325 D164 -3.05889 0.00001 0.00020 0.00039 0.00060 -3.05829 D165 3.07903 -0.00001 -0.00010 0.00029 0.00019 3.07922 D166 -0.08691 0.00000 0.00007 0.00084 0.00091 -0.08600 D167 0.07749 0.00001 0.00003 0.00042 0.00045 0.07794 D168 -3.08845 0.00003 0.00020 0.00097 0.00117 -3.08729 D169 -3.07235 0.00001 0.00007 -0.00028 -0.00021 -3.07256 D170 -0.00162 -0.00001 0.00004 -0.00059 -0.00055 -0.00217 D171 -0.06603 -0.00001 -0.00004 -0.00041 -0.00046 -0.06649 D172 3.00470 -0.00002 -0.00008 -0.00073 -0.00080 3.00389 D173 3.10971 0.00001 0.00004 0.00021 0.00025 3.10996 D174 -0.03460 -0.00001 0.00001 -0.00011 -0.00010 -0.03470 D175 -0.00920 -0.00001 -0.00011 -0.00030 -0.00042 -0.00962 D176 3.12967 -0.00003 -0.00015 -0.00062 -0.00077 3.12890 D177 0.24550 0.00000 0.00012 -0.00035 -0.00023 0.24527 D178 2.28999 0.00002 0.00013 -0.00018 -0.00004 2.28995 D179 -1.82510 0.00000 0.00004 -0.00033 -0.00029 -1.82539 D180 -2.92002 0.00002 0.00029 0.00019 0.00048 -2.91954 D181 -0.87552 0.00004 0.00030 0.00036 0.00066 -0.87485 D182 1.29257 0.00001 0.00021 0.00021 0.00042 1.29299 D183 3.13913 0.00000 0.00002 -0.00023 -0.00022 3.13891 D184 -0.02024 0.00000 -0.00003 -0.00021 -0.00024 -0.02048 D185 -0.00519 -0.00001 -0.00002 -0.00055 -0.00057 -0.00576 D186 3.11863 -0.00002 -0.00006 -0.00053 -0.00060 3.11803 D187 -3.11105 0.00001 0.00010 0.00012 0.00022 -3.11082 D188 0.03224 0.00001 0.00001 0.00022 0.00023 0.03247 D189 0.01279 0.00000 0.00005 0.00014 0.00020 0.01299 D190 -3.12711 0.00001 -0.00004 0.00024 0.00021 -3.12691 D191 0.01099 -0.00001 0.00003 0.00009 0.00012 0.01111 D192 -3.06217 0.00001 0.00006 0.00040 0.00046 -3.06171 D193 -3.12890 0.00000 -0.00006 0.00019 0.00013 -3.12877 D194 0.08112 0.00001 -0.00003 0.00050 0.00046 0.08159 D195 0.59659 0.00001 0.00063 -0.00004 0.00058 0.59717 D196 2.67496 0.00002 0.00067 0.00007 0.00074 2.67570 D197 -1.45246 0.00003 0.00059 0.00012 0.00071 -1.45175 D198 -2.61568 -0.00001 0.00060 -0.00036 0.00024 -2.61544 D199 -0.53731 0.00001 0.00064 -0.00025 0.00039 -0.53692 D200 1.61845 0.00001 0.00056 -0.00020 0.00036 1.61881 D201 -0.94664 0.00000 -0.00016 -0.00002 -0.00018 -0.94682 D202 -3.03465 -0.00001 -0.00016 -0.00010 -0.00026 -3.03491 D203 1.16223 -0.00001 -0.00016 -0.00014 -0.00030 1.16193 D204 1.12887 0.00001 -0.00017 0.00009 -0.00008 1.12879 D205 -0.95914 0.00000 -0.00017 0.00001 -0.00016 -0.95930 D206 -3.04545 0.00000 -0.00017 -0.00003 -0.00020 -3.04565 D207 -3.12157 0.00001 -0.00013 0.00018 0.00006 -3.12151 D208 1.07361 0.00000 -0.00013 0.00011 -0.00002 1.07358 D209 -1.01270 0.00000 -0.00013 0.00007 -0.00006 -1.01276 D210 -1.12468 0.00002 0.00002 -0.00045 -0.00043 -1.12512 D211 3.06738 0.00001 0.00005 -0.00053 -0.00048 3.06689 D212 0.96469 0.00002 0.00005 -0.00042 -0.00037 0.96432 D213 3.07911 0.00000 -0.00004 -0.00047 -0.00051 3.07860 D214 0.98799 0.00000 -0.00001 -0.00055 -0.00056 0.98743 D215 -1.11470 0.00001 -0.00001 -0.00044 -0.00045 -1.11514 D216 1.07050 -0.00002 -0.00008 -0.00068 -0.00076 1.06974 D217 -1.02062 -0.00002 -0.00005 -0.00076 -0.00081 -1.02143 D218 -3.12331 -0.00002 -0.00005 -0.00065 -0.00070 -3.12400 D219 -0.91900 -0.00001 0.00003 0.00036 0.00038 -0.91862 D220 -3.01063 -0.00001 0.00000 0.00035 0.00035 -3.01028 D221 1.20349 -0.00001 -0.00001 0.00036 0.00035 1.20384 D222 1.17919 0.00001 0.00005 0.00039 0.00044 1.17962 D223 -0.91244 0.00001 0.00003 0.00038 0.00041 -0.91203 D224 -2.98151 0.00001 0.00002 0.00039 0.00041 -2.98110 D225 -3.07072 0.00001 0.00004 0.00043 0.00047 -3.07026 D226 1.12083 0.00001 0.00002 0.00042 0.00044 1.12127 D227 -0.94823 0.00001 0.00001 0.00043 0.00044 -0.94779 D228 -1.10614 -0.00001 0.00015 -0.00033 -0.00018 -1.10632 D229 3.09041 -0.00002 0.00017 -0.00042 -0.00025 3.09017 D230 0.98666 -0.00001 0.00017 -0.00035 -0.00019 0.98647 D231 3.12301 0.00001 0.00013 -0.00014 -0.00001 3.12300 D232 1.03638 0.00000 0.00014 -0.00022 -0.00008 1.03630 D233 -1.06738 0.00001 0.00014 -0.00015 -0.00001 -1.06739 D234 1.10755 0.00001 0.00013 -0.00023 -0.00010 1.10745 D235 -0.97908 0.00000 0.00014 -0.00031 -0.00017 -0.97925 D236 -3.08284 0.00001 0.00014 -0.00025 -0.00010 -3.08294 D237 3.11178 0.00001 0.00012 0.00110 0.00122 3.11301 D238 -0.02610 0.00001 0.00022 0.00151 0.00172 -0.02438 D239 -0.06636 0.00000 0.00020 0.00004 0.00024 -0.06611 D240 3.07894 0.00000 0.00030 0.00044 0.00074 3.07968 D241 -3.12095 -0.00001 -0.00028 -0.00070 -0.00099 -3.12194 D242 -0.05083 -0.00001 -0.00047 -0.00035 -0.00083 -0.05166 D243 0.05347 0.00000 -0.00036 0.00025 -0.00011 0.05336 D244 3.12360 0.00000 -0.00055 0.00060 0.00005 3.12365 D245 -3.11560 0.00000 0.00011 -0.00003 0.00009 -3.11551 D246 0.03503 0.00000 0.00007 -0.00022 -0.00015 0.03488 D247 0.02258 0.00001 0.00003 -0.00040 -0.00037 0.02221 D248 -3.10998 0.00000 -0.00001 -0.00059 -0.00061 -3.11059 D249 -0.12788 0.00002 0.00004 -0.00035 -0.00031 -0.12819 D250 1.93156 0.00003 -0.00002 -0.00044 -0.00047 1.93109 D251 -2.20325 0.00001 0.00003 -0.00044 -0.00041 -2.20366 D252 3.01733 0.00001 0.00013 0.00005 0.00018 3.01751 D253 -1.20641 0.00002 0.00007 -0.00005 0.00002 -1.20639 D254 0.94196 0.00000 0.00013 -0.00005 0.00007 0.94204 D255 3.13946 0.00000 -0.00006 -0.00003 -0.00009 3.13938 D256 0.01057 0.00000 -0.00019 0.00011 -0.00008 0.01050 D257 0.00699 -0.00001 -0.00010 -0.00023 -0.00033 0.00666 D258 -3.12190 -0.00001 -0.00023 -0.00009 -0.00032 -3.12222 D259 3.12640 -0.00001 0.00003 -0.00040 -0.00037 3.12603 D260 -0.02432 0.00000 0.00003 0.00019 0.00022 -0.02410 D261 -0.00251 -0.00001 -0.00011 -0.00025 -0.00036 -0.00287 D262 3.12996 0.00000 -0.00011 0.00033 0.00023 3.13019 D263 -0.00821 0.00000 0.00025 -0.00037 -0.00013 -0.00834 D264 -3.08136 0.00000 0.00044 -0.00072 -0.00028 -3.08165 D265 3.12426 0.00001 0.00025 0.00021 0.00046 3.12472 D266 0.05111 0.00001 0.00044 -0.00013 0.00030 0.05141 D267 0.44293 0.00002 0.00085 0.00142 0.00228 0.44521 D268 2.50295 0.00002 0.00094 0.00136 0.00230 2.50525 D269 -1.59316 0.00000 0.00086 0.00122 0.00208 -1.59109 D270 -2.76924 0.00002 0.00067 0.00177 0.00244 -2.76680 D271 -0.70922 0.00002 0.00075 0.00171 0.00246 -0.70675 D272 1.47786 0.00000 0.00067 0.00157 0.00224 1.48009 D273 -1.00116 0.00001 0.00024 0.00035 0.00059 -1.00057 D274 -3.09180 0.00001 0.00025 0.00038 0.00063 -3.09117 D275 1.10371 0.00001 0.00021 0.00034 0.00054 1.10425 D276 1.06927 0.00000 0.00018 0.00019 0.00038 1.06964 D277 -1.02137 0.00000 0.00019 0.00023 0.00042 -1.02095 D278 -3.10905 0.00000 0.00014 0.00018 0.00033 -3.10872 D279 3.10409 0.00000 0.00016 0.00027 0.00043 3.10452 D280 1.01346 0.00000 0.00016 0.00031 0.00047 1.01392 D281 -1.07422 0.00000 0.00012 0.00026 0.00038 -1.07384 D282 -1.15912 0.00000 0.00020 -0.00002 0.00018 -1.15895 D283 3.04510 0.00000 0.00018 -0.00012 0.00006 3.04516 D284 0.95052 0.00000 0.00020 -0.00012 0.00008 0.95061 D285 3.03930 0.00000 0.00018 -0.00005 0.00013 3.03943 D286 0.96034 0.00000 0.00016 -0.00015 0.00001 0.96035 D287 -1.13424 -0.00001 0.00018 -0.00014 0.00004 -1.13421 D288 1.00581 0.00000 0.00019 -0.00011 0.00008 1.00589 D289 -1.07315 0.00000 0.00018 -0.00021 -0.00004 -1.07319 D290 3.11546 0.00000 0.00019 -0.00021 -0.00001 3.11545 D291 -0.92039 0.00000 0.00016 0.00016 0.00032 -0.92007 D292 -3.00338 0.00000 0.00014 0.00017 0.00031 -3.00307 D293 1.20040 0.00000 0.00017 0.00010 0.00027 1.20067 D294 1.15973 0.00000 0.00022 0.00014 0.00036 1.16008 D295 -0.92326 0.00000 0.00020 0.00015 0.00035 -0.92291 D296 -3.00267 0.00000 0.00023 0.00008 0.00031 -3.00236 D297 -3.09160 0.00001 0.00018 0.00039 0.00057 -3.09103 D298 1.10860 0.00001 0.00016 0.00040 0.00056 1.10916 D299 -0.97081 0.00001 0.00019 0.00033 0.00052 -0.97029 D300 -1.08789 0.00000 -0.00020 0.00005 -0.00015 -1.08804 D301 3.10352 0.00000 -0.00015 0.00003 -0.00012 3.10340 D302 1.00847 0.00000 -0.00015 0.00000 -0.00015 1.00832 D303 -3.13382 -0.00001 -0.00019 -0.00005 -0.00024 -3.13406 D304 1.05759 0.00000 -0.00014 -0.00007 -0.00021 1.05738 D305 -1.03745 0.00000 -0.00014 -0.00010 -0.00024 -1.03769 D306 1.12969 0.00000 -0.00017 -0.00015 -0.00032 1.12937 D307 -0.96209 0.00000 -0.00012 -0.00017 -0.00029 -0.96238 D308 -3.05713 0.00000 -0.00012 -0.00020 -0.00032 -3.05745 Item Value Threshold Converged? Maximum Force 0.000134 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.007741 0.001800 NO RMS Displacement 0.001785 0.001200 NO Predicted change in Energy=-7.856842D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 9 01:20:22 2017, MaxMem= 2147483648 cpu: 118.4 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=0 Diff= 9.91D-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 0.000007 0.000177 -1.099413 2 33 0 -1.865327 -0.129696 0.871410 3 33 0 1.865536 0.129868 0.871254 4 6 0 -3.566586 -0.955051 0.195963 5 6 0 -3.563639 -2.162969 -0.547997 6 6 0 -4.790539 -2.730909 -0.928091 7 1 0 -4.790398 -3.641468 -1.524203 8 6 0 -6.000959 -2.156692 -0.555870 9 1 0 -6.942285 -2.610616 -0.862471 10 6 0 -5.999994 -1.006437 0.231318 11 1 0 -6.949250 -0.578034 0.543775 12 6 0 -4.803088 -0.393467 0.624314 13 6 0 -2.293869 -2.886188 -0.996946 14 1 0 -1.440253 -2.473336 -0.450234 15 6 0 -2.313549 -4.392515 -0.669406 16 1 0 -2.512567 -4.559845 0.396278 17 1 0 -1.337211 -4.829025 -0.914773 18 1 0 -3.080350 -4.922378 -1.249611 19 6 0 -2.042820 -2.672755 -2.503789 20 1 0 -2.850864 -3.132409 -3.089892 21 1 0 -1.090040 -3.132042 -2.801491 22 1 0 -2.006501 -1.606056 -2.757627 23 6 0 -4.867259 0.804569 1.575348 24 1 0 -4.016522 1.461569 1.363533 25 6 0 -6.131419 1.674874 1.448588 26 1 0 -6.307288 1.995872 0.414448 27 1 0 -6.014119 2.570805 2.072015 28 1 0 -7.026079 1.144035 1.801126 29 6 0 -4.731898 0.301157 3.030312 30 1 0 -5.583168 -0.347525 3.279483 31 1 0 -4.722698 1.147535 3.731527 32 1 0 -3.807353 -0.272804 3.164363 33 6 0 -1.870294 1.771453 0.115698 34 6 0 -2.434390 2.170350 -1.137269 35 6 0 -2.389494 3.526473 -1.504440 36 1 0 -2.842167 3.827670 -2.447224 37 6 0 -1.776228 4.478846 -0.701712 38 1 0 -1.751907 5.523666 -1.008005 39 6 0 -1.177255 4.083792 0.494690 40 1 0 -0.684912 4.829023 1.114307 41 6 0 -1.205236 2.751709 0.919241 42 6 0 -3.100912 1.217775 -2.127384 43 1 0 -2.951750 0.194173 -1.777890 44 6 0 -4.620127 1.465425 -2.199891 45 1 0 -5.083272 1.362752 -1.216164 46 1 0 -5.088375 0.737923 -2.876043 47 1 0 -4.822426 2.476176 -2.581097 48 6 0 -2.494738 1.320699 -3.543417 49 1 0 -2.701190 2.299501 -3.995799 50 1 0 -2.938949 0.551418 -4.189466 51 1 0 -1.407164 1.174135 -3.525244 52 6 0 -0.596258 2.416786 2.279373 53 1 0 -0.351325 1.350370 2.291464 54 6 0 0.714926 3.161516 2.583893 55 1 0 1.443489 3.032292 1.775277 56 1 0 1.152236 2.758655 3.506474 57 1 0 0.553063 4.237396 2.734530 58 6 0 -1.643934 2.660511 3.384586 59 1 0 -1.930773 3.721229 3.410624 60 1 0 -1.234452 2.386219 4.366865 61 1 0 -2.543203 2.060321 3.203701 62 6 0 3.566743 0.955144 0.195696 63 6 0 3.563500 2.163357 -0.547822 64 6 0 4.790265 2.731476 -0.928112 65 1 0 4.789930 3.642213 -1.523940 66 6 0 6.000821 2.157139 -0.556506 67 1 0 6.942051 2.611175 -0.863242 68 6 0 6.000148 1.006662 0.230347 69 1 0 6.949525 0.578118 0.542217 70 6 0 4.803408 0.393533 0.623573 71 6 0 2.293501 2.886410 -0.996297 72 1 0 1.440171 2.473514 -0.449211 73 6 0 2.312841 4.392766 -0.668815 74 1 0 2.511355 4.560143 0.396956 75 1 0 1.336519 4.829052 -0.914611 76 1 0 3.079792 4.922745 -1.248742 77 6 0 2.041804 2.672736 -2.503020 78 1 0 2.849258 3.132936 -3.089525 79 1 0 1.088529 3.131339 -2.800225 80 1 0 2.006164 1.605991 -2.756762 81 6 0 4.867900 -0.804718 1.574320 82 1 0 4.017282 -1.461862 1.362478 83 6 0 6.132210 -1.674793 1.447249 84 1 0 6.308023 -1.995578 0.413026 85 1 0 6.015136 -2.570846 2.070523 86 1 0 7.026795 -1.143816 1.799796 87 6 0 4.732491 -0.301653 3.029391 88 1 0 5.583807 0.346871 3.278851 89 1 0 4.723071 -1.148221 3.730379 90 1 0 3.808015 0.272400 3.163427 91 6 0 1.870299 -1.771526 0.116293 92 6 0 2.434098 -2.171087 -1.136637 93 6 0 2.389125 -3.527407 -1.503078 94 1 0 2.841411 -3.829059 -2.445901 95 6 0 1.776314 -4.479424 -0.699577 96 1 0 1.752052 -5.524425 -1.005255 97 6 0 1.177712 -4.083758 0.496777 98 1 0 0.685809 -4.828730 1.117064 99 6 0 1.205385 -2.751346 0.920456 100 6 0 3.100603 -1.219164 -2.127410 101 1 0 2.952197 -0.195338 -1.778198 102 6 0 4.619670 -1.467683 -2.200917 103 1 0 5.083836 -1.364191 -1.217753 104 1 0 5.087652 -0.741154 -2.878303 105 1 0 4.821131 -2.478933 -2.581246 106 6 0 2.493631 -1.322274 -3.543180 107 1 0 2.700546 -2.300901 -3.995767 108 1 0 2.937064 -0.552638 -4.189337 109 1 0 1.405992 -1.176391 -3.524513 110 6 0 0.596177 -2.415857 2.280353 111 1 0 0.350213 -1.349676 2.291508 112 6 0 -0.714182 -3.161731 2.585783 113 1 0 -1.443191 -3.033683 1.777407 114 1 0 -1.151530 -2.758744 3.508289 115 1 0 -0.551226 -4.237364 2.737012 116 6 0 1.644322 -2.657412 3.385619 117 1 0 1.933117 -3.717580 3.412062 118 1 0 1.234391 -2.383476 4.367808 119 1 0 2.542509 -2.055699 3.204336 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762215 0.0448437 0.0389830 Leave Link 202 at Thu Mar 9 01:20:23 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9621.1813403075 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= -0.3533299828 Hartrees. Nuclear repulsion after empirical dispersion term = 9620.8280103248 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Mar 9 01:20:23 2017, MaxMem= 2147483648 cpu: 0.5 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135799 LenP2D= 282288. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.94D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.06D-06 EigRej= 9.74D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.6843265030 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= 1430 1442 1455 1462 1473 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Mar 9 01:29:53 2017, MaxMem= 2147483648 cpu: 3128.8 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 9 01:29:54 2017, MaxMem= 2147483648 cpu: 3.5 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000292 -0.000006 0.000173 Ang= 0.04 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 9 01:30:07 2017, MaxMem= 2147483648 cpu: 70.6 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.66164824593 DIIS: error= 3.42D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66164824593 IErMin= 1 ErrMin= 3.42D-05 ErrMax= 3.42D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.02D-06 BMatP= 8.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=3.67D-06 MaxDP=4.30D-04 OVMax= 4.50D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 3.67D-06 CP: 1.00D+00 E= -6346.66166160055 Delta-E= -0.000013354616 Rises=F Damp=F DIIS: error= 2.65D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66166160055 IErMin= 2 ErrMin= 2.65D-06 ErrMax= 2.65D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.30D-08 BMatP= 8.02D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.360D-02 0.996D+00 Coeff: 0.360D-02 0.996D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.84D-07 MaxDP=6.24D-05 DE=-1.34D-05 OVMax= 1.48D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 5.81D-07 CP: 1.00D+00 9.86D-01 E= -6346.66166146006 Delta-E= 0.000000140486 Rises=F Damp=F DIIS: error= 5.85D-06 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66166160055 IErMin= 2 ErrMin= 2.65D-06 ErrMax= 5.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.75D-07 BMatP= 5.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.237D-02 0.656D+00 0.346D+00 Coeff: -0.237D-02 0.656D+00 0.346D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.54D-07 MaxDP=3.95D-05 DE= 1.40D-07 OVMax= 1.09D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.64D-07 CP: 1.00D+00 9.93D-01 4.63D-01 E= -6346.66166164320 Delta-E= -0.000000183141 Rises=F Damp=F DIIS: error= 2.15D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66166164320 IErMin= 4 ErrMin= 2.15D-06 ErrMax= 2.15D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.64D-08 BMatP= 5.30D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.170D-02 0.370D+00 0.247D+00 0.385D+00 Coeff: -0.170D-02 0.370D+00 0.247D+00 0.385D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.22D-07 MaxDP=1.54D-05 DE=-1.83D-07 OVMax= 3.35D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 6.48D-08 CP: 1.00D+00 9.94D-01 4.24D-01 3.86D-01 E= -6346.66166165947 Delta-E= -0.000000016267 Rises=F Damp=F DIIS: error= 7.50D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66166165947 IErMin= 5 ErrMin= 7.50D-07 ErrMax= 7.50D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.74D-09 BMatP= 1.64D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.762D-03 0.156D+00 0.118D+00 0.266D+00 0.460D+00 Coeff: -0.762D-03 0.156D+00 0.118D+00 0.266D+00 0.460D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=4.00D-08 MaxDP=5.01D-06 DE=-1.63D-08 OVMax= 1.31D-05 Cycle 6 Pass 1 IDiag 1: RMSU= 2.46D-08 CP: 1.00D+00 9.94D-01 4.35D-01 4.75D-01 5.82D-01 E= -6346.66166166179 Delta-E= -0.000000002325 Rises=F Damp=F DIIS: error= 3.28D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.66166166179 IErMin= 6 ErrMin= 3.28D-07 ErrMax= 3.28D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.30D-10 BMatP= 1.74D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.283D-03 0.561D-01 0.474D-01 0.133D+00 0.331D+00 0.433D+00 Coeff: -0.283D-03 0.561D-01 0.474D-01 0.133D+00 0.331D+00 0.433D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.68D-08 MaxDP=2.59D-06 DE=-2.32D-09 OVMax= 6.37D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 9.61D-09 CP: 1.00D+00 9.94D-01 4.33D-01 4.64D-01 6.69D-01 CP: 4.95D-01 E= -6346.66166166276 Delta-E= -0.000000000968 Rises=F Damp=F DIIS: error= 1.79D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66166166276 IErMin= 7 ErrMin= 1.79D-07 ErrMax= 1.79D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.55D-11 BMatP= 3.30D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.822D-04 0.140D-01 0.144D-01 0.517D-01 0.164D+00 0.328D+00 Coeff-Com: 0.428D+00 Coeff: -0.822D-04 0.140D-01 0.144D-01 0.517D-01 0.164D+00 0.328D+00 Coeff: 0.428D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=8.25D-09 MaxDP=1.27D-06 DE=-9.68D-10 OVMax= 2.54D-06 Cycle 8 Pass 1 IDiag 1: RMSU= 4.55D-09 CP: 1.00D+00 9.94D-01 4.38D-01 4.80D-01 6.40D-01 CP: 5.58D-01 4.68D-01 E= -6346.66166166183 Delta-E= 0.000000000926 Rises=F Damp=F DIIS: error= 5.26D-08 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -6346.66166166276 IErMin= 8 ErrMin= 5.26D-08 ErrMax= 5.26D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 9.26D-12 BMatP= 6.55D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.246D-04 0.246D-02 0.387D-02 0.189D-01 0.719D-01 0.175D+00 Coeff-Com: 0.313D+00 0.415D+00 Coeff: -0.246D-04 0.246D-02 0.387D-02 0.189D-01 0.719D-01 0.175D+00 Coeff: 0.313D+00 0.415D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.16D-09 MaxDP=4.42D-07 DE= 9.26D-10 OVMax= 9.67D-07 SCF Done: E(RB97D) = -6346.66166166 A.U. after 8 cycles NFock= 8 Conv=0.32D-08 -V/T= 2.0026 KE= 6.329893451529D+03 PE=-3.428419218707D+04 EE= 1.198680906355D+04 Leave Link 502 at Thu Mar 9 01:37:31 2017, MaxMem= 2147483648 cpu: 2469.9 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135799 LenP2D= 282288. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Mar 9 01:37:39 2017, MaxMem= 2147483648 cpu: 46.7 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 9 01:37:40 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Thu Mar 9 01:39:21 2017, MaxMem= 2147483648 cpu: 570.8 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-3.31485557D-04 2.48322580D-04-5.09231994D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000007295 -0.000008590 0.000016004 2 33 -0.000023957 -0.000011141 -0.000020765 3 33 0.000020388 -0.000015525 0.000004071 4 6 -0.000014230 0.000012932 0.000002671 5 6 0.000008024 -0.000007787 0.000004835 6 6 -0.000000396 -0.000002939 -0.000008293 7 1 -0.000014094 0.000007269 0.000002358 8 6 -0.000009501 0.000000725 -0.000003563 9 1 -0.000006222 0.000005801 -0.000003048 10 6 -0.000007213 0.000013827 0.000016010 11 1 -0.000006063 0.000012669 -0.000004386 12 6 -0.000001105 -0.000006161 0.000012651 13 6 -0.000021467 -0.000004254 0.000015602 14 1 -0.000000538 -0.000003329 0.000009409 15 6 0.000015563 0.000014916 0.000000164 16 1 -0.000003854 0.000000153 0.000000257 17 1 -0.000016604 -0.000002292 -0.000003876 18 1 -0.000001276 -0.000005598 -0.000000078 19 6 0.000004439 0.000013903 -0.000020463 20 1 -0.000008469 -0.000003365 0.000005732 21 1 0.000002477 0.000002783 -0.000001868 22 1 0.000000195 0.000000762 -0.000001209 23 6 -0.000005440 -0.000000402 -0.000011431 24 1 -0.000002494 0.000001344 0.000007149 25 6 -0.000005690 0.000009236 -0.000005094 26 1 -0.000000343 0.000006579 -0.000005661 27 1 0.000003977 -0.000002568 -0.000003602 28 1 0.000001547 0.000002715 -0.000001412 29 6 0.000005995 0.000004682 -0.000004983 30 1 -0.000001456 0.000005849 -0.000001646 31 1 -0.000002326 0.000011371 0.000000959 32 1 -0.000000187 0.000005984 -0.000006616 33 6 0.000013480 0.000005468 0.000019543 34 6 0.000002427 -0.000013197 -0.000014325 35 6 -0.000007113 0.000004380 -0.000004685 36 1 0.000000416 0.000010055 0.000003828 37 6 0.000008897 0.000010017 0.000002039 38 1 0.000001065 0.000002059 0.000000133 39 6 -0.000014854 0.000007862 -0.000008121 40 1 0.000000414 -0.000007587 -0.000009438 41 6 0.000012291 0.000004279 0.000011430 42 6 -0.000023794 0.000012634 0.000013050 43 1 -0.000004124 -0.000004760 0.000000988 44 6 -0.000008784 0.000012838 -0.000008527 45 1 -0.000000771 0.000003057 -0.000009842 46 1 -0.000000481 0.000003175 -0.000003423 47 1 0.000000148 0.000003389 -0.000002243 48 6 0.000014879 -0.000007727 -0.000017278 49 1 -0.000002859 -0.000003978 -0.000002239 50 1 0.000001362 0.000005161 -0.000000874 51 1 -0.000005599 0.000002272 -0.000007255 52 6 0.000000833 -0.000001698 -0.000010490 53 1 -0.000003796 0.000000124 -0.000005028 54 6 0.000005470 0.000012693 0.000014774 55 1 -0.000000375 0.000003280 0.000014578 56 1 -0.000000020 -0.000002313 -0.000003156 57 1 0.000007085 0.000005260 0.000003707 58 6 0.000000840 0.000003025 0.000006684 59 1 0.000000944 -0.000000986 -0.000002555 60 1 0.000002106 0.000006575 0.000000979 61 1 -0.000005219 -0.000009147 0.000001608 62 6 0.000007984 -0.000001504 0.000001298 63 6 0.000013138 0.000001994 -0.000007303 64 6 -0.000002423 -0.000005024 -0.000002648 65 1 0.000008107 -0.000002148 0.000005313 66 6 0.000002748 0.000004890 -0.000002069 67 1 0.000004695 -0.000008121 -0.000001664 68 6 0.000013889 -0.000014304 0.000014761 69 1 0.000007184 -0.000006092 0.000012567 70 6 0.000004424 -0.000017250 -0.000000920 71 6 -0.000003696 0.000016277 0.000004366 72 1 0.000001561 -0.000007342 0.000006239 73 6 0.000010858 -0.000011276 -0.000011282 74 1 0.000008216 0.000001222 -0.000005705 75 1 0.000015254 0.000002394 -0.000002110 76 1 -0.000003991 0.000000351 0.000002737 77 6 0.000002235 0.000002209 -0.000007057 78 1 0.000003964 0.000001893 0.000002044 79 1 0.000004879 -0.000002720 -0.000004048 80 1 0.000000859 -0.000000901 -0.000004332 81 6 0.000010245 -0.000017654 -0.000014523 82 1 -0.000004642 0.000003928 -0.000004246 83 6 -0.000006477 0.000004658 -0.000000323 84 1 -0.000001819 -0.000004223 0.000004359 85 1 -0.000000696 -0.000003118 0.000000546 86 1 0.000001026 -0.000009104 -0.000000125 87 6 0.000007949 -0.000000067 -0.000000997 88 1 0.000001476 -0.000009739 0.000000072 89 1 0.000000776 -0.000002447 0.000005640 90 1 -0.000008622 -0.000007675 0.000000440 91 6 -0.000010470 -0.000001006 -0.000001641 92 6 0.000010993 0.000018055 0.000002760 93 6 -0.000001083 -0.000009630 -0.000006519 94 1 0.000001222 -0.000002039 0.000005151 95 6 -0.000003894 -0.000004657 -0.000004327 96 1 0.000001032 -0.000000766 0.000002090 97 6 -0.000007476 0.000002083 0.000002181 98 1 0.000002005 -0.000003490 -0.000024849 99 6 0.000013288 -0.000049471 0.000018834 100 6 0.000009304 -0.000002995 0.000002465 101 1 0.000000181 0.000007006 0.000002319 102 6 -0.000005779 -0.000007148 0.000001381 103 1 -0.000011565 0.000001429 0.000011526 104 1 0.000000836 -0.000001287 0.000000417 105 1 -0.000004018 0.000000093 0.000002679 106 6 0.000008945 0.000005038 -0.000002255 107 1 -0.000005657 -0.000000141 0.000003759 108 1 0.000001247 -0.000006276 -0.000000005 109 1 0.000000092 -0.000005733 0.000000010 110 6 0.000026875 0.000012524 -0.000000577 111 1 -0.000003172 -0.000008158 0.000004317 112 6 -0.000004929 0.000023720 0.000016290 113 1 -0.000010082 -0.000006418 -0.000017349 114 1 -0.000000208 0.000003647 -0.000004081 115 1 -0.000013403 0.000003885 0.000008203 116 6 0.000003374 0.000009466 -0.000007182 117 1 -0.000006124 -0.000015237 0.000000349 118 1 -0.000000096 0.000006040 0.000004189 119 1 -0.000002382 -0.000003403 0.000015090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000049471 RMS 0.000008459 Leave Link 716 at Thu Mar 9 01:39:21 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.000146919 RMS 0.000018457 Search for a local minimum. Step number 38 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .18457D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 20 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 DE= -2.01D-06 DEPred=-7.86D-07 R= 2.56D+00 TightC=F SS= 1.41D+00 RLast= 1.06D-02 DXNew= 8.4090D-02 3.1885D-02 Trust test= 2.56D+00 RLast= 1.06D-02 DXMaxT set to 5.00D-02 ITU= 1 1 -1 1 0 1 -1 1 -1 1 0 1 0 -1 0 -1 0 -1 0 -1 ITU= 0 0 -1 0 -1 0 -1 1 0 -1 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00199 0.00271 0.00282 0.00283 0.00293 Eigenvalues --- 0.00305 0.00319 0.00325 0.00353 0.00363 Eigenvalues --- 0.00391 0.00398 0.00403 0.00412 0.00464 Eigenvalues --- 0.00476 0.00492 0.00515 0.00572 0.00673 Eigenvalues --- 0.00741 0.00912 0.01030 0.01125 0.01230 Eigenvalues --- 0.01248 0.01289 0.01344 0.01368 0.01402 Eigenvalues --- 0.01475 0.01519 0.01699 0.01783 0.02010 Eigenvalues --- 0.02117 0.02172 0.02225 0.02246 0.02285 Eigenvalues --- 0.02293 0.02303 0.02312 0.02328 0.02345 Eigenvalues --- 0.02350 0.02382 0.02392 0.02394 0.02410 Eigenvalues --- 0.02429 0.02434 0.02449 0.02466 0.02482 Eigenvalues --- 0.02526 0.03065 0.03303 0.03420 0.03615 Eigenvalues --- 0.03769 0.03821 0.03868 0.03879 0.03984 Eigenvalues --- 0.04005 0.04124 0.04206 0.04382 0.04853 Eigenvalues --- 0.04910 0.04946 0.04995 0.04997 0.05033 Eigenvalues --- 0.05052 0.05112 0.05237 0.05326 0.05348 Eigenvalues --- 0.05409 0.05414 0.05429 0.05436 0.05446 Eigenvalues --- 0.05480 0.05488 0.05503 0.05510 0.05515 Eigenvalues --- 0.05540 0.05563 0.05581 0.05597 0.05614 Eigenvalues --- 0.05632 0.05636 0.05640 0.05648 0.05652 Eigenvalues --- 0.05653 0.05655 0.05664 0.05671 0.05678 Eigenvalues --- 0.05689 0.05697 0.05720 0.05721 0.05729 Eigenvalues --- 0.05758 0.05761 0.05778 0.05783 0.05895 Eigenvalues --- 0.05970 0.06002 0.06344 0.07265 0.07390 Eigenvalues --- 0.08517 0.10223 0.12250 0.13094 0.13211 Eigenvalues --- 0.13728 0.14159 0.14416 0.14510 0.14698 Eigenvalues --- 0.15396 0.15450 0.15688 0.15728 0.15836 Eigenvalues --- 0.15865 0.15956 0.15993 0.15998 0.15998 Eigenvalues --- 0.15998 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 0.16001 0.16001 Eigenvalues --- 0.16003 0.16003 0.16005 0.16014 0.16016 Eigenvalues --- 0.16023 0.16033 0.16039 0.16041 0.16059 Eigenvalues --- 0.16068 0.16094 0.16103 0.16129 0.16152 Eigenvalues --- 0.16174 0.16258 0.16313 0.16358 0.16498 Eigenvalues --- 0.16655 0.16859 0.17318 0.17446 0.17719 Eigenvalues --- 0.17990 0.18115 0.18326 0.18473 0.18563 Eigenvalues --- 0.18755 0.18899 0.19321 0.19971 0.20583 Eigenvalues --- 0.20926 0.21571 0.22106 0.22137 0.22188 Eigenvalues --- 0.22262 0.23470 0.23483 0.23602 0.23640 Eigenvalues --- 0.24547 0.24775 0.24800 0.24827 0.25021 Eigenvalues --- 0.25328 0.25792 0.26774 0.27854 0.28246 Eigenvalues --- 0.28283 0.28792 0.28815 0.28940 0.28961 Eigenvalues --- 0.29057 0.29200 0.29366 0.29510 0.29582 Eigenvalues --- 0.29634 0.29669 0.29722 0.29801 0.30027 Eigenvalues --- 0.30095 0.30227 0.30343 0.30524 0.30640 Eigenvalues --- 0.30812 0.31493 0.31932 0.32777 0.33739 Eigenvalues --- 0.35232 0.37644 0.38524 0.39310 0.40007 Eigenvalues --- 0.40924 0.41198 0.42029 0.42586 0.44006 Eigenvalues --- 0.44138 0.44629 0.44904 0.45194 0.46340 Eigenvalues --- 0.46876 0.47151 0.47211 0.47494 0.47603 Eigenvalues --- 0.47683 0.47701 0.47738 0.47808 0.47923 Eigenvalues --- 0.48051 0.48152 0.48241 0.48461 0.48785 Eigenvalues --- 0.49100 0.49822 0.50009 0.50227 0.50488 Eigenvalues --- 0.50593 0.50776 0.51103 0.51129 0.51141 Eigenvalues --- 0.51181 0.51225 0.51236 0.51251 0.51279 Eigenvalues --- 0.51286 0.51287 0.51290 0.51294 0.51298 Eigenvalues --- 0.51311 0.51318 0.51328 0.51331 0.51333 Eigenvalues --- 0.51341 0.51359 0.51367 0.51375 0.51380 Eigenvalues --- 0.51387 0.51395 0.51413 0.51424 0.51428 Eigenvalues --- 0.51430 0.51444 0.51451 0.51458 0.51469 Eigenvalues --- 0.51490 0.51500 0.51513 0.51517 0.51518 Eigenvalues --- 0.51538 0.51571 0.51580 0.51613 0.51675 Eigenvalues --- 0.51894 0.52324 0.53756 0.55594 0.57485 Eigenvalues --- 0.57534 0.57586 0.57616 0.57634 0.57672 Eigenvalues --- 0.57737 0.57810 0.57820 0.57881 0.58078 Eigenvalues --- 0.60335 0.73232 0.75888 0.83876 0.94994 Eigenvalues --- 1.32917 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-3.15358127D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 1.03D-05 SmlDif= 1.00D-05 RMS Error= 0.3236369108D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.74001 0.24339 0.01190 -0.01338 0.01808 Iteration 1 RMS(Cart)= 0.00112991 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000043 RMS(Int)= 0.00000001 ITry= 1 IFail=0 DXMaxC= 4.53D-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 5.13383 0.00004 0.00011 -0.00003 0.00008 5.13391 R2 5.13385 0.00001 0.00012 -0.00014 -0.00003 5.13382 R3 3.79441 -0.00003 0.00001 -0.00011 -0.00010 3.79431 R4 3.86609 0.00001 0.00010 -0.00020 -0.00010 3.86599 R5 3.79433 0.00001 -0.00004 0.00015 0.00011 3.79444 R6 3.86600 -0.00003 -0.00003 -0.00005 -0.00007 3.86592 R7 2.68085 -0.00001 0.00001 -0.00004 -0.00002 2.68083 R8 2.69098 -0.00002 0.00001 -0.00008 -0.00006 2.69092 R9 2.65391 0.00001 0.00000 0.00000 0.00000 2.65391 R10 2.88882 0.00001 0.00002 -0.00004 -0.00003 2.88879 R11 2.05665 -0.00001 -0.00001 -0.00001 -0.00002 2.05663 R12 2.62760 0.00002 0.00000 0.00001 0.00001 2.62761 R13 2.05811 0.00000 -0.00001 0.00001 -0.00001 2.05810 R14 2.63395 0.00001 0.00001 -0.00001 0.00000 2.63395 R15 2.05472 0.00000 -0.00001 0.00000 -0.00001 2.05471 R16 2.64748 -0.00002 0.00000 -0.00003 -0.00003 2.64745 R17 2.89312 -0.00001 -0.00001 -0.00002 -0.00003 2.89309 R18 2.06837 0.00000 0.00000 0.00002 0.00002 2.06839 R19 2.91330 0.00000 -0.00002 0.00003 0.00001 2.91331 R20 2.91481 0.00002 -0.00002 0.00007 0.00005 2.91486 R21 2.07293 0.00000 0.00001 -0.00002 -0.00001 2.07292 R22 2.07352 -0.00001 0.00001 -0.00004 -0.00003 2.07350 R23 2.07472 0.00000 0.00000 0.00001 0.00001 2.07473 R24 2.07675 0.00000 0.00000 0.00000 0.00000 2.07676 R25 2.07643 0.00001 0.00001 0.00000 0.00000 2.07643 R26 2.07319 0.00000 0.00001 -0.00002 -0.00001 2.07318 R27 2.07032 -0.00001 0.00000 0.00001 0.00001 2.07033 R28 2.91018 -0.00001 -0.00004 0.00007 0.00003 2.91021 R29 2.92063 0.00000 -0.00001 0.00001 0.00000 2.92063 R30 2.07303 0.00000 0.00000 0.00000 0.00000 2.07303 R31 2.07450 -0.00001 0.00001 -0.00003 -0.00002 2.07448 R32 2.07568 0.00000 0.00001 -0.00002 -0.00001 2.07568 R33 2.07658 0.00000 0.00001 -0.00001 0.00000 2.07658 R34 2.07710 0.00001 0.00001 0.00000 0.00000 2.07711 R35 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R36 2.70386 0.00005 0.00001 0.00005 0.00006 2.70392 R37 2.70494 0.00001 0.00001 -0.00001 0.00000 2.70494 R38 2.65633 0.00001 0.00001 -0.00002 -0.00002 2.65631 R39 2.88577 0.00001 0.00001 0.00002 0.00002 2.88579 R40 2.05666 -0.00001 -0.00001 0.00000 -0.00001 2.05664 R41 2.62358 0.00000 0.00000 0.00001 0.00000 2.62358 R42 2.05803 0.00000 -0.00001 0.00000 -0.00001 2.05802 R43 2.63630 -0.00001 0.00002 -0.00007 -0.00005 2.63624 R44 2.05424 -0.00001 -0.00001 -0.00001 -0.00002 2.05422 R45 2.64256 0.00001 0.00000 0.00002 0.00002 2.64258 R46 2.88639 0.00002 0.00001 -0.00001 0.00000 2.88639 R47 2.06332 0.00000 0.00000 0.00002 0.00002 2.06333 R48 2.91202 0.00000 -0.00002 0.00003 0.00001 2.91203 R49 2.91728 0.00003 -0.00003 0.00014 0.00010 2.91738 R50 2.06384 -0.00001 0.00000 -0.00003 -0.00002 2.06382 R51 2.07500 0.00000 0.00001 -0.00001 0.00000 2.07500 R52 2.07686 0.00000 0.00001 -0.00002 -0.00001 2.07685 R53 2.07468 0.00000 0.00000 -0.00001 0.00000 2.07468 R54 2.07569 0.00000 0.00001 -0.00002 -0.00001 2.07568 R55 2.07408 0.00000 0.00001 -0.00002 -0.00001 2.07407 R56 2.06783 0.00000 0.00002 -0.00004 -0.00002 2.06781 R57 2.90708 0.00001 -0.00002 0.00005 0.00003 2.90711 R58 2.91442 0.00001 -0.00002 0.00005 0.00003 2.91445 R59 2.07127 -0.00001 0.00000 -0.00001 -0.00001 2.07126 R60 2.07413 0.00000 0.00001 -0.00002 -0.00001 2.07412 R61 2.07561 0.00000 0.00001 0.00000 0.00000 2.07562 R62 2.07705 0.00000 0.00001 -0.00001 0.00000 2.07704 R63 2.07679 0.00000 0.00001 -0.00001 0.00000 2.07679 R64 2.07150 0.00001 0.00001 -0.00002 -0.00001 2.07149 R65 2.68089 0.00002 0.00001 0.00001 0.00002 2.68091 R66 2.69100 -0.00002 -0.00002 0.00003 0.00001 2.69101 R67 2.65393 0.00000 0.00000 -0.00002 -0.00002 2.65391 R68 2.88877 0.00000 0.00001 -0.00002 -0.00001 2.88876 R69 2.05664 0.00000 -0.00002 0.00000 -0.00001 2.05663 R70 2.62760 0.00001 0.00002 -0.00004 -0.00002 2.62758 R71 2.05811 0.00000 -0.00001 0.00000 -0.00001 2.05810 R72 2.63394 0.00001 0.00000 0.00000 0.00000 2.63394 R73 2.05471 0.00001 -0.00001 0.00000 -0.00001 2.05470 R74 2.64747 -0.00002 0.00001 -0.00004 -0.00003 2.64744 R75 2.89312 -0.00003 -0.00001 -0.00001 -0.00002 2.89310 R76 2.06833 0.00001 0.00001 0.00001 0.00002 2.06835 R77 2.91332 -0.00001 -0.00001 -0.00003 -0.00004 2.91328 R78 2.91485 0.00001 -0.00002 0.00005 0.00003 2.91488 R79 2.07293 0.00000 0.00001 -0.00002 -0.00001 2.07292 R80 2.07351 -0.00001 0.00001 -0.00003 -0.00002 2.07349 R81 2.07475 -0.00001 0.00001 -0.00002 -0.00001 2.07474 R82 2.07677 0.00000 0.00001 0.00000 0.00000 2.07677 R83 2.07645 0.00000 0.00001 -0.00002 -0.00001 2.07644 R84 2.07319 0.00000 0.00000 -0.00001 0.00000 2.07319 R85 2.07032 -0.00001 0.00002 -0.00005 -0.00003 2.07029 R86 2.91021 -0.00002 -0.00002 0.00000 -0.00003 2.91019 R87 2.92062 0.00000 -0.00003 0.00005 0.00002 2.92063 R88 2.07305 0.00000 0.00001 -0.00002 -0.00001 2.07303 R89 2.07447 0.00000 0.00001 -0.00003 -0.00002 2.07446 R90 2.07570 0.00000 0.00001 -0.00002 -0.00001 2.07569 R91 2.07660 -0.00001 0.00001 -0.00002 -0.00001 2.07658 R92 2.07711 0.00000 0.00001 -0.00001 0.00000 2.07710 R93 2.07195 0.00001 0.00000 0.00000 0.00001 2.07196 R94 2.70393 -0.00003 -0.00004 0.00001 -0.00003 2.70390 R95 2.70491 -0.00001 -0.00004 0.00005 0.00002 2.70492 R96 2.65633 0.00000 0.00000 -0.00004 -0.00003 2.65630 R97 2.88579 0.00000 0.00000 -0.00001 -0.00002 2.88577 R98 2.05665 0.00000 -0.00001 -0.00001 -0.00002 2.05663 R99 2.62358 0.00001 0.00001 -0.00002 0.00000 2.62358 R100 2.05803 0.00000 -0.00001 0.00000 -0.00001 2.05802 R101 2.63625 0.00002 0.00003 -0.00005 -0.00003 2.63622 R102 2.05425 -0.00002 -0.00001 -0.00002 -0.00003 2.05422 R103 2.64264 0.00001 0.00000 0.00002 0.00002 2.64266 R104 2.88640 0.00002 -0.00002 0.00009 0.00007 2.88647 R105 2.06335 0.00001 0.00002 -0.00003 -0.00001 2.06334 R106 2.91210 -0.00002 -0.00002 -0.00001 -0.00003 2.91207 R107 2.91744 0.00000 0.00000 0.00000 -0.00001 2.91744 R108 2.06385 0.00001 0.00000 0.00000 0.00000 2.06385 R109 2.07500 0.00000 0.00001 -0.00002 -0.00001 2.07500 R110 2.07686 -0.00001 0.00001 -0.00002 -0.00001 2.07685 R111 2.07471 -0.00001 0.00001 -0.00003 -0.00002 2.07469 R112 2.07568 0.00000 0.00001 -0.00001 -0.00001 2.07568 R113 2.07404 0.00000 0.00001 -0.00001 0.00000 2.07404 R114 2.06782 0.00000 0.00000 0.00001 0.00001 2.06782 R115 2.90714 -0.00001 -0.00002 -0.00001 -0.00003 2.90712 R116 2.91445 0.00001 -0.00002 0.00003 0.00001 2.91446 R117 2.07123 0.00002 0.00001 0.00000 0.00001 2.07124 R118 2.07413 0.00000 0.00001 -0.00001 -0.00001 2.07412 R119 2.07561 -0.00001 0.00001 -0.00002 -0.00001 2.07560 R120 2.07703 0.00000 0.00001 0.00000 0.00000 2.07703 R121 2.07679 0.00000 0.00001 -0.00001 0.00000 2.07679 R122 2.07153 -0.00001 0.00001 -0.00003 -0.00002 2.07150 A1 1.51832 0.00015 0.00009 -0.00011 -0.00002 1.51829 A2 1.93625 0.00000 0.00000 0.00011 0.00011 1.93635 A3 1.25484 0.00008 -0.00005 0.00037 0.00032 1.25515 A4 1.82933 0.00001 0.00007 -0.00003 0.00004 1.82937 A5 1.93624 0.00000 0.00000 0.00016 0.00016 1.93641 A6 1.25512 0.00007 0.00003 0.00003 0.00006 1.25518 A7 1.82955 -0.00015 -0.00011 -0.00007 -0.00018 1.82937 A8 2.12309 -0.00001 -0.00002 -0.00001 -0.00003 2.12307 A9 2.06283 -0.00002 0.00001 -0.00003 -0.00003 2.06280 A10 2.08902 0.00002 -0.00001 0.00004 0.00004 2.08906 A11 2.07653 -0.00001 0.00000 -0.00003 -0.00003 2.07650 A12 2.16344 -0.00004 0.00001 -0.00009 -0.00008 2.16336 A13 2.04299 0.00006 -0.00001 0.00011 0.00011 2.04310 A14 2.07885 0.00001 0.00000 0.00001 0.00001 2.07885 A15 2.11887 -0.00001 0.00001 -0.00002 -0.00001 2.11886 A16 2.08547 0.00000 -0.00001 0.00001 0.00000 2.08547 A17 2.10008 0.00000 0.00000 0.00000 0.00000 2.10008 A18 2.08448 0.00000 0.00000 0.00002 0.00002 2.08449 A19 2.09849 0.00000 0.00000 -0.00002 -0.00002 2.09847 A20 2.07927 0.00001 0.00001 0.00002 0.00003 2.07929 A21 2.11775 -0.00001 0.00000 -0.00003 -0.00003 2.11772 A22 2.08617 0.00000 -0.00001 0.00001 0.00000 2.08617 A23 2.07706 0.00000 0.00000 0.00001 0.00001 2.07707 A24 2.13160 -0.00001 0.00006 -0.00021 -0.00015 2.13145 A25 2.07239 0.00001 -0.00007 0.00022 0.00015 2.07254 A26 1.89933 -0.00001 0.00001 -0.00004 -0.00004 1.89929 A27 1.97062 0.00002 0.00003 0.00007 0.00010 1.97072 A28 1.93545 0.00000 0.00001 -0.00001 0.00000 1.93545 A29 1.84667 -0.00001 -0.00006 0.00006 0.00000 1.84666 A30 1.88476 0.00000 -0.00003 0.00006 0.00003 1.88479 A31 1.92286 -0.00001 0.00004 -0.00013 -0.00009 1.92277 A32 1.93667 0.00000 -0.00003 0.00013 0.00011 1.93678 A33 1.90692 -0.00001 0.00002 -0.00011 -0.00009 1.90684 A34 1.94786 0.00001 0.00006 -0.00009 -0.00003 1.94784 A35 1.89441 0.00000 -0.00005 0.00012 0.00007 1.89448 A36 1.88923 0.00000 0.00000 -0.00001 -0.00001 1.88921 A37 1.88735 0.00000 -0.00001 -0.00004 -0.00005 1.88730 A38 1.92140 -0.00001 0.00004 -0.00016 -0.00012 1.92128 A39 1.92620 0.00000 -0.00002 0.00008 0.00006 1.92627 A40 1.94546 0.00000 0.00001 0.00005 0.00006 1.94552 A41 1.89467 0.00001 -0.00001 0.00003 0.00002 1.89469 A42 1.88348 0.00000 -0.00002 0.00000 -0.00001 1.88347 A43 1.89127 0.00000 -0.00001 0.00000 -0.00001 1.89126 A44 1.89297 0.00001 0.00003 -0.00007 -0.00004 1.89293 A45 2.01032 -0.00002 -0.00002 0.00005 0.00002 2.01035 A46 1.90312 0.00000 0.00005 -0.00010 -0.00005 1.90306 A47 1.85732 0.00000 -0.00002 0.00005 0.00003 1.85735 A48 1.88528 -0.00001 -0.00001 -0.00004 -0.00005 1.88524 A49 1.91077 0.00002 -0.00002 0.00010 0.00008 1.91085 A50 1.95472 0.00000 0.00002 -0.00001 0.00002 1.95474 A51 1.90368 0.00000 0.00000 -0.00001 0.00000 1.90367 A52 1.94881 -0.00001 0.00004 -0.00009 -0.00005 1.94876 A53 1.88986 0.00000 -0.00002 0.00004 0.00002 1.88987 A54 1.88957 0.00000 0.00000 0.00000 0.00000 1.88956 A55 1.87463 0.00000 -0.00004 0.00007 0.00003 1.87466 A56 1.91547 0.00000 0.00002 -0.00003 -0.00001 1.91547 A57 1.92889 0.00000 0.00000 0.00003 0.00003 1.92893 A58 1.93848 -0.00001 0.00001 -0.00004 -0.00003 1.93845 A59 1.89271 0.00000 -0.00002 0.00003 0.00001 1.89272 A60 1.89282 0.00000 -0.00001 0.00002 0.00001 1.89283 A61 1.89445 0.00000 0.00000 -0.00002 -0.00002 1.89443 A62 2.19383 0.00008 0.00008 -0.00003 0.00005 2.19387 A63 2.01296 -0.00009 -0.00005 -0.00002 -0.00007 2.01289 A64 2.07584 0.00000 -0.00002 0.00004 0.00003 2.07587 A65 2.07728 -0.00002 0.00001 -0.00004 -0.00004 2.07725 A66 2.17238 0.00005 0.00000 0.00011 0.00010 2.17248 A67 2.03352 -0.00003 0.00000 -0.00006 -0.00007 2.03345 A68 2.07143 0.00000 0.00000 0.00000 -0.00001 2.07143 A69 2.12337 0.00001 0.00001 0.00000 0.00001 2.12339 A70 2.08834 -0.00001 -0.00001 0.00000 -0.00001 2.08834 A71 2.10060 0.00000 0.00001 -0.00003 -0.00002 2.10058 A72 2.08433 0.00001 -0.00001 0.00004 0.00003 2.08435 A73 2.09819 0.00000 0.00000 -0.00001 -0.00001 2.09818 A74 2.08191 -0.00001 0.00000 -0.00001 -0.00001 2.08190 A75 2.11944 0.00000 0.00000 0.00000 0.00000 2.11944 A76 2.08180 0.00001 0.00000 0.00002 0.00001 2.08182 A77 2.08429 0.00000 0.00002 -0.00003 -0.00001 2.08428 A78 2.13527 -0.00004 -0.00003 0.00002 -0.00001 2.13526 A79 2.06151 0.00004 0.00001 0.00000 0.00001 2.06152 A80 1.89402 -0.00001 -0.00003 0.00012 0.00009 1.89411 A81 1.93967 0.00000 -0.00001 0.00004 0.00003 1.93969 A82 1.96249 0.00002 0.00003 -0.00008 -0.00005 1.96244 A83 1.87592 0.00001 0.00002 -0.00002 0.00000 1.87592 A84 1.87808 0.00000 -0.00003 0.00011 0.00009 1.87816 A85 1.91054 -0.00002 0.00001 -0.00016 -0.00014 1.91039 A86 1.93970 0.00000 0.00001 0.00002 0.00004 1.93974 A87 1.92081 0.00000 0.00001 -0.00004 -0.00003 1.92079 A88 1.92367 0.00000 0.00002 -0.00002 0.00000 1.92366 A89 1.88760 0.00000 -0.00001 -0.00001 -0.00002 1.88758 A90 1.89740 0.00000 -0.00002 0.00003 0.00002 1.89742 A91 1.89362 0.00000 -0.00002 0.00002 -0.00001 1.89361 A92 1.94289 0.00000 0.00005 -0.00014 -0.00009 1.94279 A93 1.91136 0.00000 0.00000 0.00003 0.00002 1.91138 A94 1.94443 0.00001 0.00000 0.00010 0.00010 1.94453 A95 1.88178 0.00000 -0.00002 0.00000 -0.00003 1.88176 A96 1.88832 0.00000 -0.00001 0.00001 -0.00001 1.88831 A97 1.89331 0.00000 -0.00001 0.00001 -0.00001 1.89330 A98 1.88892 -0.00001 -0.00002 0.00003 0.00001 1.88892 A99 1.99318 0.00005 0.00003 0.00009 0.00012 1.99330 A100 1.90990 -0.00002 0.00000 -0.00005 -0.00005 1.90986 A101 1.85336 0.00000 -0.00003 0.00004 0.00001 1.85337 A102 1.87355 0.00001 -0.00003 0.00002 -0.00001 1.87354 A103 1.93975 -0.00002 0.00004 -0.00012 -0.00008 1.93967 A104 1.94275 0.00001 0.00003 -0.00001 0.00002 1.94277 A105 1.90529 -0.00001 -0.00001 0.00000 -0.00001 1.90528 A106 1.95599 0.00001 0.00005 -0.00006 -0.00001 1.95598 A107 1.88810 0.00000 -0.00002 -0.00001 -0.00003 1.88807 A108 1.89085 0.00000 -0.00002 0.00006 0.00004 1.89089 A109 1.87860 0.00000 -0.00003 0.00001 -0.00001 1.87859 A110 1.92492 0.00000 0.00003 -0.00008 -0.00004 1.92488 A111 1.92620 0.00000 0.00001 0.00000 0.00001 1.92620 A112 1.93104 0.00000 -0.00001 0.00006 0.00005 1.93110 A113 1.89328 0.00000 -0.00002 0.00002 0.00001 1.89329 A114 1.89464 0.00000 -0.00002 0.00003 0.00001 1.89465 A115 1.89283 0.00000 0.00001 -0.00004 -0.00003 1.89280 A116 2.12286 0.00010 0.00002 0.00015 0.00016 2.12302 A117 2.06304 -0.00010 -0.00002 -0.00011 -0.00013 2.06290 A118 2.08902 0.00000 0.00001 -0.00005 -0.00003 2.08899 A119 2.07652 -0.00001 -0.00001 0.00001 0.00001 2.07653 A120 2.16335 0.00003 -0.00001 0.00007 0.00006 2.16341 A121 2.04308 -0.00002 0.00001 -0.00007 -0.00006 2.04302 A122 2.07887 0.00000 0.00000 -0.00001 -0.00001 2.07886 A123 2.11886 0.00001 0.00000 0.00001 0.00001 2.11887 A124 2.08545 -0.00001 0.00000 0.00000 -0.00001 2.08545 A125 2.10010 0.00000 0.00000 0.00000 0.00000 2.10010 A126 2.08448 0.00000 0.00000 -0.00001 -0.00001 2.08448 A127 2.09846 0.00000 0.00000 0.00001 0.00001 2.09847 A128 2.07925 0.00002 0.00001 0.00000 0.00001 2.07926 A129 2.11776 -0.00001 -0.00001 0.00000 -0.00001 2.11776 A130 2.08617 0.00000 -0.00001 0.00000 -0.00001 2.08617 A131 2.07704 0.00003 0.00001 0.00002 0.00003 2.07707 A132 2.13158 -0.00003 0.00001 -0.00004 -0.00003 2.13155 A133 2.07242 0.00000 -0.00001 0.00000 -0.00001 2.07241 A134 1.89932 0.00000 -0.00002 0.00006 0.00005 1.89936 A135 1.97080 0.00001 0.00006 -0.00009 -0.00003 1.97077 A136 1.93544 0.00000 0.00001 -0.00009 -0.00008 1.93536 A137 1.84648 0.00001 -0.00006 0.00013 0.00007 1.84655 A138 1.88471 0.00001 0.00000 0.00009 0.00008 1.88479 A139 1.92293 -0.00002 0.00000 -0.00008 -0.00008 1.92285 A140 1.93665 0.00000 0.00001 -0.00001 0.00000 1.93665 A141 1.90685 0.00000 0.00000 -0.00003 -0.00003 1.90682 A142 1.94789 0.00001 0.00005 -0.00002 0.00002 1.94791 A143 1.89441 0.00000 -0.00003 0.00006 0.00003 1.89445 A144 1.88928 0.00000 -0.00001 -0.00001 -0.00002 1.88926 A145 1.88736 -0.00001 -0.00003 0.00002 -0.00001 1.88735 A146 1.92134 -0.00001 -0.00001 0.00001 -0.00001 1.92134 A147 1.92619 0.00001 0.00001 0.00003 0.00004 1.92623 A148 1.94542 0.00001 0.00004 -0.00002 0.00002 1.94544 A149 1.89473 0.00000 -0.00001 0.00000 -0.00001 1.89472 A150 1.88347 0.00000 -0.00002 0.00001 -0.00002 1.88345 A151 1.89134 -0.00001 -0.00001 -0.00002 -0.00003 1.89131 A152 1.89302 0.00000 0.00002 -0.00005 -0.00003 1.89299 A153 2.01035 -0.00001 -0.00004 0.00010 0.00006 2.01041 A154 1.90309 0.00000 0.00004 -0.00011 -0.00007 1.90302 A155 1.85728 0.00001 -0.00003 0.00004 0.00001 1.85729 A156 1.88521 0.00000 0.00000 0.00001 0.00001 1.88522 A157 1.91082 0.00001 0.00001 0.00001 0.00002 1.91084 A158 1.95473 0.00000 -0.00001 0.00001 0.00000 1.95474 A159 1.90367 0.00000 0.00002 -0.00006 -0.00004 1.90364 A160 1.94876 0.00000 0.00004 -0.00004 0.00001 1.94877 A161 1.88986 0.00000 -0.00002 0.00003 0.00001 1.88987 A162 1.88959 0.00000 -0.00001 0.00003 0.00001 1.88960 A163 1.87466 0.00000 -0.00003 0.00004 0.00000 1.87466 A164 1.91553 0.00000 0.00001 -0.00002 -0.00001 1.91552 A165 1.92888 0.00001 0.00000 0.00006 0.00006 1.92894 A166 1.93841 -0.00001 0.00002 -0.00005 -0.00003 1.93838 A167 1.89273 0.00000 -0.00002 0.00002 0.00000 1.89273 A168 1.89280 0.00000 -0.00002 0.00002 0.00001 1.89281 A169 1.89448 0.00000 0.00000 -0.00002 -0.00002 1.89446 A170 2.19394 -0.00010 -0.00001 -0.00019 -0.00021 2.19374 A171 2.01286 0.00006 -0.00001 0.00015 0.00014 2.01300 A172 2.07583 0.00003 0.00003 0.00003 0.00006 2.07589 A173 2.07728 0.00000 -0.00001 0.00000 -0.00001 2.07727 A174 2.17247 -0.00005 0.00001 -0.00013 -0.00012 2.17235 A175 2.03342 0.00005 0.00000 0.00013 0.00013 2.03356 A176 2.07142 0.00001 -0.00002 0.00007 0.00005 2.07147 A177 2.12339 -0.00002 -0.00001 -0.00002 -0.00002 2.12337 A178 2.08834 0.00001 0.00002 -0.00005 -0.00002 2.08831 A179 2.10061 -0.00001 0.00001 -0.00005 -0.00004 2.10057 A180 2.08430 0.00001 0.00000 0.00004 0.00004 2.08434 A181 2.09820 0.00000 -0.00001 0.00001 0.00000 2.09821 A182 2.08190 -0.00001 0.00001 -0.00007 -0.00006 2.08184 A183 2.11948 0.00000 -0.00002 0.00002 0.00000 2.11948 A184 2.08178 0.00002 0.00000 0.00006 0.00006 2.08184 A185 2.08426 -0.00003 0.00000 -0.00006 -0.00006 2.08420 A186 2.13544 -0.00007 -0.00003 -0.00014 -0.00017 2.13527 A187 2.06136 0.00010 0.00003 0.00020 0.00023 2.06159 A188 1.89408 0.00000 0.00002 -0.00007 -0.00006 1.89402 A189 1.93977 -0.00001 0.00007 -0.00006 0.00000 1.93977 A190 1.96248 0.00000 -0.00006 0.00010 0.00004 1.96252 A191 1.87597 -0.00001 -0.00001 -0.00007 -0.00008 1.87589 A192 1.87809 0.00000 -0.00001 0.00002 0.00001 1.87810 A193 1.91032 0.00001 -0.00001 0.00008 0.00008 1.91040 A194 1.93985 -0.00002 0.00004 -0.00014 -0.00010 1.93974 A195 1.92074 0.00000 0.00002 -0.00004 -0.00002 1.92072 A196 1.92367 0.00000 0.00002 -0.00001 0.00001 1.92368 A197 1.88758 0.00001 -0.00003 0.00004 0.00001 1.88759 A198 1.89738 0.00001 -0.00002 0.00008 0.00006 1.89744 A199 1.89357 0.00000 -0.00004 0.00008 0.00004 1.89362 A200 1.94279 0.00000 -0.00001 0.00004 0.00003 1.94282 A201 1.91129 0.00001 0.00000 0.00005 0.00005 1.91134 A202 1.94458 0.00000 0.00004 -0.00009 -0.00005 1.94453 A203 1.88176 0.00000 -0.00002 0.00001 0.00000 1.88176 A204 1.88836 0.00000 0.00000 -0.00004 -0.00005 1.88832 A205 1.89330 0.00000 -0.00002 0.00003 0.00002 1.89331 A206 1.88887 -0.00001 -0.00001 -0.00007 -0.00008 1.88880 A207 1.99325 0.00003 0.00001 0.00019 0.00019 1.99344 A208 1.90984 0.00000 0.00004 -0.00004 0.00000 1.90985 A209 1.85347 -0.00002 -0.00001 -0.00023 -0.00024 1.85323 A210 1.87346 0.00001 -0.00005 0.00013 0.00008 1.87355 A211 1.93977 -0.00001 0.00001 0.00001 0.00003 1.93979 A212 1.94278 -0.00001 0.00003 -0.00008 -0.00005 1.94273 A213 1.90525 -0.00001 0.00002 -0.00010 -0.00008 1.90518 A214 1.95602 0.00001 0.00001 0.00011 0.00012 1.95614 A215 1.88806 0.00001 -0.00002 0.00004 0.00001 1.88807 A216 1.89087 0.00000 -0.00001 0.00002 0.00002 1.89089 A217 1.87859 0.00000 -0.00002 0.00000 -0.00002 1.87856 A218 1.92504 -0.00002 0.00003 -0.00013 -0.00010 1.92495 A219 1.92618 0.00001 -0.00002 0.00008 0.00007 1.92624 A220 1.93089 0.00002 -0.00001 0.00009 0.00009 1.93098 A221 1.89329 0.00000 -0.00001 -0.00001 -0.00002 1.89327 A222 1.89457 0.00000 -0.00001 0.00003 0.00003 1.89459 A223 1.89294 -0.00001 0.00001 -0.00007 -0.00007 1.89288 D1 -2.75600 0.00003 0.00010 -0.00007 0.00002 -2.75598 D2 1.79275 -0.00001 0.00004 -0.00014 -0.00010 1.79266 D3 -2.75607 -0.00008 0.00001 0.00035 0.00037 -2.75570 D4 1.79234 0.00006 0.00013 0.00046 0.00059 1.79294 D5 0.84346 -0.00004 0.00007 -0.00032 -0.00024 0.84322 D6 -2.43623 -0.00005 -0.00005 -0.00031 -0.00036 -2.43660 D7 2.16886 0.00005 0.00004 0.00009 0.00013 2.16899 D8 -1.11084 0.00004 -0.00009 0.00010 0.00001 -1.11083 D9 1.31328 -0.00003 0.00030 -0.00014 0.00016 1.31344 D10 -1.79195 -0.00005 0.00002 0.00002 0.00003 -1.79192 D11 -0.56479 -0.00004 0.00033 -0.00032 0.00000 -0.56478 D12 2.61317 -0.00006 0.00004 -0.00017 -0.00012 2.61304 D13 0.84383 -0.00003 0.00007 -0.00033 -0.00025 0.84358 D14 -2.43605 -0.00002 0.00011 -0.00039 -0.00027 -2.43632 D15 2.16960 0.00000 0.00007 -0.00029 -0.00022 2.16938 D16 -1.11028 0.00000 0.00011 -0.00035 -0.00024 -1.11052 D17 1.31306 0.00004 0.00019 -0.00019 -0.00001 1.31305 D18 -1.79220 0.00002 -0.00010 0.00042 0.00033 -1.79188 D19 -0.56500 -0.00001 0.00015 -0.00039 -0.00024 -0.56523 D20 2.61293 -0.00002 -0.00013 0.00023 0.00009 2.61302 D21 3.07926 -0.00001 -0.00012 -0.00003 -0.00014 3.07911 D22 -0.08570 -0.00001 -0.00016 -0.00007 -0.00023 -0.08593 D23 0.07780 0.00000 0.00001 -0.00003 -0.00002 0.07778 D24 -3.08716 0.00000 -0.00003 -0.00007 -0.00010 -3.08726 D25 -3.07257 0.00001 0.00013 0.00005 0.00018 -3.07239 D26 -0.00221 0.00002 0.00013 0.00029 0.00042 -0.00179 D27 -0.06630 0.00000 0.00001 0.00005 0.00006 -0.06625 D28 3.00406 0.00001 0.00000 0.00029 0.00029 3.00436 D29 3.11003 0.00000 0.00000 0.00004 0.00003 3.11007 D30 -0.03471 -0.00001 -0.00002 0.00000 -0.00002 -0.03473 D31 -0.00980 0.00000 0.00004 0.00008 0.00011 -0.00969 D32 3.12864 0.00000 0.00002 0.00004 0.00006 3.12870 D33 0.24473 0.00000 0.00027 0.00032 0.00059 0.24532 D34 2.28955 0.00000 0.00021 0.00041 0.00062 2.29017 D35 -1.82601 0.00001 0.00030 0.00028 0.00058 -1.82543 D36 -2.91981 0.00000 0.00022 0.00028 0.00050 -2.91931 D37 -0.87499 0.00000 0.00017 0.00037 0.00054 -0.87445 D38 1.29263 0.00001 0.00025 0.00024 0.00050 1.29313 D39 3.13892 0.00000 0.00006 -0.00015 -0.00009 3.13883 D40 -0.02037 0.00000 0.00000 0.00001 0.00002 -0.02036 D41 -0.00583 0.00000 0.00005 -0.00019 -0.00014 -0.00598 D42 3.11805 0.00000 -0.00001 -0.00002 -0.00003 3.11802 D43 -3.11070 0.00000 0.00004 -0.00024 -0.00021 -3.11091 D44 0.03241 0.00000 0.00001 0.00001 0.00002 0.03244 D45 0.01320 0.00000 -0.00002 -0.00007 -0.00010 0.01311 D46 -3.12687 0.00001 -0.00004 0.00018 0.00013 -3.12673 D47 0.01102 -0.00001 -0.00002 -0.00004 -0.00006 0.01096 D48 -3.06178 -0.00001 -0.00002 -0.00026 -0.00028 -3.06206 D49 -3.12904 0.00000 -0.00004 0.00021 0.00017 -3.12887 D50 0.08134 0.00000 -0.00004 0.00000 -0.00005 0.08129 D51 0.59695 0.00000 0.00030 0.00014 0.00044 0.59740 D52 2.67548 0.00000 0.00028 0.00019 0.00047 2.67595 D53 -1.45205 0.00001 0.00028 0.00028 0.00055 -1.45149 D54 -2.61568 0.00001 0.00030 0.00037 0.00068 -2.61501 D55 -0.53716 0.00000 0.00028 0.00042 0.00070 -0.53646 D56 1.61850 0.00002 0.00028 0.00051 0.00079 1.61929 D57 -0.94604 0.00000 0.00007 -0.00017 -0.00009 -0.94614 D58 -3.03419 0.00000 0.00014 -0.00032 -0.00019 -3.03438 D59 1.16264 0.00000 0.00009 -0.00015 -0.00006 1.16258 D60 1.12960 0.00000 0.00006 -0.00015 -0.00009 1.12952 D61 -0.95854 0.00000 0.00012 -0.00030 -0.00018 -0.95872 D62 -3.04490 0.00000 0.00008 -0.00013 -0.00005 -3.04495 D63 -3.12056 -0.00001 0.00001 -0.00011 -0.00010 -3.12066 D64 1.07448 -0.00001 0.00007 -0.00026 -0.00019 1.07429 D65 -1.01187 0.00000 0.00003 -0.00009 -0.00006 -1.01194 D66 -1.12449 -0.00001 0.00001 -0.00028 -0.00027 -1.12476 D67 3.06755 -0.00001 0.00001 -0.00026 -0.00026 3.06729 D68 0.96502 -0.00001 0.00002 -0.00035 -0.00032 0.96470 D69 3.07917 0.00000 0.00002 -0.00026 -0.00024 3.07893 D70 0.98803 0.00000 0.00001 -0.00024 -0.00023 0.98780 D71 -1.11450 0.00000 0.00003 -0.00033 -0.00029 -1.11479 D72 1.07009 0.00001 0.00008 -0.00029 -0.00020 1.06989 D73 -1.02105 0.00001 0.00008 -0.00027 -0.00019 -1.02125 D74 -3.12358 0.00001 0.00010 -0.00036 -0.00026 -3.12384 D75 -0.91857 0.00000 -0.00002 0.00009 0.00007 -0.91850 D76 -3.01023 0.00000 0.00000 0.00005 0.00005 -3.01018 D77 1.20389 0.00000 0.00002 0.00002 0.00004 1.20393 D78 1.17962 0.00000 -0.00001 0.00007 0.00006 1.17968 D79 -0.91203 0.00000 0.00000 0.00003 0.00003 -0.91200 D80 -2.98110 0.00000 0.00003 0.00000 0.00003 -2.98107 D81 -3.07018 -0.00001 -0.00005 0.00011 0.00006 -3.07012 D82 1.12135 -0.00001 -0.00003 0.00006 0.00003 1.12139 D83 -0.94772 -0.00001 -0.00001 0.00004 0.00003 -0.94769 D84 -1.10594 0.00000 -0.00006 0.00024 0.00018 -1.10575 D85 3.09060 0.00000 -0.00005 0.00020 0.00015 3.09075 D86 0.98688 0.00000 -0.00005 0.00023 0.00017 0.98706 D87 3.12339 0.00000 -0.00011 0.00040 0.00029 3.12368 D88 1.03675 0.00000 -0.00010 0.00035 0.00025 1.03700 D89 -1.06697 0.00000 -0.00010 0.00038 0.00028 -1.06669 D90 1.10778 0.00000 -0.00006 0.00030 0.00024 1.10802 D91 -0.97887 -0.00001 -0.00006 0.00026 0.00020 -0.97866 D92 -3.08258 0.00000 -0.00006 0.00028 0.00023 -3.08236 D93 3.11311 -0.00001 -0.00023 0.00030 0.00006 3.11317 D94 -0.02447 0.00000 -0.00021 0.00041 0.00020 -0.02427 D95 -0.06604 0.00002 0.00006 0.00014 0.00019 -0.06584 D96 3.07957 0.00002 0.00008 0.00025 0.00033 3.07990 D97 -3.12241 0.00001 0.00023 -0.00032 -0.00009 -3.12250 D98 -0.05211 -0.00001 0.00013 -0.00045 -0.00031 -0.05242 D99 0.05293 -0.00001 -0.00003 -0.00018 -0.00021 0.05272 D100 3.12322 -0.00003 -0.00013 -0.00030 -0.00043 3.12279 D101 -3.11533 0.00000 -0.00003 0.00007 0.00005 -3.11528 D102 0.03511 -0.00001 -0.00005 0.00002 -0.00003 0.03508 D103 0.02257 0.00000 -0.00005 -0.00003 -0.00008 0.02249 D104 -3.11018 -0.00001 -0.00007 -0.00009 -0.00015 -3.11033 D105 -0.12870 0.00001 0.00005 0.00038 0.00044 -0.12826 D106 1.93043 0.00001 0.00006 0.00045 0.00051 1.93094 D107 -2.20412 0.00000 0.00009 0.00021 0.00030 -2.20382 D108 3.01681 0.00001 0.00008 0.00049 0.00057 3.01738 D109 -1.20725 0.00002 0.00008 0.00056 0.00064 -1.20660 D110 0.94139 0.00000 0.00011 0.00032 0.00043 0.94182 D111 3.13922 0.00001 0.00000 0.00004 0.00005 3.13927 D112 0.01032 0.00000 0.00001 -0.00013 -0.00012 0.01020 D113 0.00656 0.00000 -0.00001 -0.00001 -0.00003 0.00653 D114 -3.12235 -0.00001 -0.00001 -0.00019 -0.00020 -3.12254 D115 3.12592 0.00001 0.00008 -0.00001 0.00007 3.12599 D116 -0.02430 0.00001 0.00002 0.00008 0.00010 -0.02420 D117 -0.00300 0.00000 0.00008 -0.00018 -0.00010 -0.00310 D118 3.12996 0.00000 0.00002 -0.00009 -0.00007 3.12990 D119 -0.00783 0.00000 -0.00001 0.00007 0.00006 -0.00777 D120 -3.08114 0.00002 0.00009 0.00019 0.00028 -3.08086 D121 3.12513 0.00000 -0.00007 0.00016 0.00009 3.12523 D122 0.05183 0.00002 0.00003 0.00028 0.00031 0.05214 D123 0.44440 0.00001 0.00031 0.00040 0.00070 0.44511 D124 2.50431 0.00003 0.00028 0.00052 0.00079 2.50510 D125 -1.59205 0.00002 0.00035 0.00039 0.00074 -1.59132 D126 -2.76760 -0.00001 0.00021 0.00027 0.00049 -2.76711 D127 -0.70769 0.00001 0.00018 0.00039 0.00057 -0.70712 D128 1.47913 0.00000 0.00025 0.00027 0.00052 1.47965 D129 -0.99968 0.00000 0.00018 -0.00057 -0.00039 -1.00006 D130 -3.09025 0.00000 0.00017 -0.00055 -0.00037 -3.09062 D131 1.10507 0.00000 0.00018 -0.00053 -0.00034 1.10472 D132 1.07038 0.00000 0.00015 -0.00041 -0.00026 1.07012 D133 -1.02019 0.00000 0.00015 -0.00039 -0.00024 -1.02044 D134 -3.10806 0.00000 0.00015 -0.00037 -0.00022 -3.10828 D135 3.10532 -0.00001 0.00014 -0.00037 -0.00023 3.10509 D136 1.01475 -0.00001 0.00013 -0.00035 -0.00022 1.01453 D137 -1.07312 0.00000 0.00014 -0.00033 -0.00019 -1.07331 D138 -1.15766 0.00000 0.00019 -0.00118 -0.00098 -1.15864 D139 3.04632 0.00000 0.00019 -0.00110 -0.00091 3.04541 D140 0.95180 0.00000 0.00021 -0.00120 -0.00098 0.95082 D141 3.04079 -0.00001 0.00023 -0.00135 -0.00112 3.03967 D142 0.96159 0.00000 0.00023 -0.00127 -0.00105 0.96054 D143 -1.13294 0.00000 0.00025 -0.00137 -0.00112 -1.13406 D144 1.00722 -0.00001 0.00021 -0.00131 -0.00109 1.00612 D145 -1.07199 0.00000 0.00021 -0.00123 -0.00102 -1.07301 D146 3.11667 0.00000 0.00023 -0.00132 -0.00109 3.11558 D147 -0.91960 -0.00001 0.00016 -0.00032 -0.00016 -0.91976 D148 -3.00264 -0.00001 0.00017 -0.00031 -0.00014 -3.00278 D149 1.20108 0.00000 0.00018 -0.00029 -0.00011 1.20097 D150 1.16050 0.00000 0.00013 -0.00021 -0.00008 1.16042 D151 -0.92254 0.00001 0.00015 -0.00020 -0.00005 -0.92259 D152 -3.00201 0.00001 0.00016 -0.00018 -0.00002 -3.00203 D153 -3.09057 0.00000 0.00010 -0.00023 -0.00013 -3.09070 D154 1.10957 0.00000 0.00012 -0.00022 -0.00010 1.10947 D155 -0.96990 0.00000 0.00013 -0.00020 -0.00007 -0.96997 D156 -1.08894 -0.00001 -0.00018 0.00044 0.00026 -1.08867 D157 3.10258 -0.00001 -0.00018 0.00046 0.00028 3.10286 D158 1.00753 -0.00002 -0.00019 0.00047 0.00028 1.00781 D159 -3.13509 0.00001 -0.00014 0.00043 0.00029 -3.13480 D160 1.05643 0.00001 -0.00015 0.00045 0.00030 1.05673 D161 -1.03861 0.00000 -0.00016 0.00046 0.00030 -1.03831 D162 1.12842 0.00002 -0.00011 0.00044 0.00032 1.12874 D163 -0.96325 0.00002 -0.00012 0.00046 0.00034 -0.96291 D164 -3.05829 0.00001 -0.00013 0.00047 0.00034 -3.05795 D165 3.07922 -0.00001 -0.00010 -0.00002 -0.00012 3.07911 D166 -0.08600 -0.00001 -0.00028 0.00029 0.00001 -0.08599 D167 0.07794 -0.00001 -0.00014 0.00005 -0.00009 0.07785 D168 -3.08729 -0.00002 -0.00032 0.00035 0.00003 -3.08725 D169 -3.07256 0.00000 0.00010 -0.00001 0.00009 -3.07247 D170 -0.00217 -0.00001 0.00020 -0.00028 -0.00008 -0.00225 D171 -0.06649 0.00001 0.00014 -0.00006 0.00009 -0.06641 D172 3.00389 0.00001 0.00024 -0.00032 -0.00008 3.00382 D173 3.10996 0.00000 -0.00006 0.00021 0.00015 3.11011 D174 -0.03470 0.00000 0.00003 0.00002 0.00005 -0.03465 D175 -0.00962 0.00001 0.00011 -0.00008 0.00003 -0.00959 D176 3.12890 0.00001 0.00020 -0.00027 -0.00006 3.12884 D177 0.24527 0.00000 0.00010 -0.00009 0.00001 0.24527 D178 2.28995 0.00001 0.00006 0.00005 0.00011 2.29006 D179 -1.82539 0.00000 0.00011 -0.00019 -0.00007 -1.82546 D180 -2.91954 0.00000 -0.00008 0.00021 0.00013 -2.91941 D181 -0.87485 0.00001 -0.00012 0.00036 0.00023 -0.87462 D182 1.29299 -0.00001 -0.00007 0.00012 0.00005 1.29304 D183 3.13891 0.00000 0.00006 -0.00014 -0.00008 3.13884 D184 -0.02048 0.00000 0.00007 -0.00009 -0.00001 -0.02049 D185 -0.00576 0.00000 0.00015 -0.00032 -0.00017 -0.00593 D186 3.11803 0.00000 0.00016 -0.00027 -0.00011 3.11792 D187 -3.11082 0.00000 -0.00006 0.00007 0.00001 -3.11082 D188 0.03247 0.00000 -0.00007 0.00008 0.00001 0.03248 D189 0.01299 0.00000 -0.00005 0.00012 0.00007 0.01306 D190 -3.12691 0.00001 -0.00006 0.00013 0.00007 -3.12684 D191 0.01111 -0.00001 -0.00004 0.00000 -0.00004 0.01107 D192 -3.06171 -0.00001 -0.00014 0.00025 0.00011 -3.06160 D193 -3.12877 -0.00001 -0.00004 0.00000 -0.00004 -3.12882 D194 0.08159 0.00000 -0.00014 0.00025 0.00011 0.08170 D195 0.59717 0.00000 -0.00013 0.00015 0.00002 0.59719 D196 2.67570 0.00001 -0.00018 0.00023 0.00005 2.67575 D197 -1.45175 0.00001 -0.00016 0.00023 0.00007 -1.45169 D198 -2.61544 0.00000 -0.00003 -0.00011 -0.00014 -2.61559 D199 -0.53692 0.00001 -0.00008 -0.00003 -0.00011 -0.53703 D200 1.61881 0.00001 -0.00006 -0.00003 -0.00009 1.61872 D201 -0.94682 0.00000 0.00006 -0.00009 -0.00003 -0.94686 D202 -3.03491 0.00000 0.00008 -0.00014 -0.00006 -3.03497 D203 1.16193 0.00000 0.00010 -0.00014 -0.00004 1.16189 D204 1.12879 0.00000 0.00004 0.00002 0.00005 1.12884 D205 -0.95930 0.00000 0.00006 -0.00003 0.00003 -0.95927 D206 -3.04565 0.00000 0.00007 -0.00002 0.00005 -3.04560 D207 -3.12151 0.00000 0.00000 0.00015 0.00015 -3.12136 D208 1.07358 0.00000 0.00003 0.00010 0.00013 1.07371 D209 -1.01276 0.00001 0.00004 0.00011 0.00015 -1.01261 D210 -1.12512 0.00000 0.00013 -0.00024 -0.00011 -1.12523 D211 3.06689 0.00000 0.00015 -0.00027 -0.00012 3.06677 D212 0.96432 0.00000 0.00012 -0.00025 -0.00013 0.96420 D213 3.07860 0.00000 0.00015 -0.00032 -0.00017 3.07843 D214 0.98743 0.00000 0.00017 -0.00035 -0.00018 0.98724 D215 -1.11514 0.00000 0.00014 -0.00033 -0.00019 -1.11533 D216 1.06974 0.00000 0.00022 -0.00048 -0.00026 1.06948 D217 -1.02143 0.00000 0.00023 -0.00051 -0.00028 -1.02171 D218 -3.12400 0.00000 0.00021 -0.00048 -0.00028 -3.12428 D219 -0.91862 0.00000 -0.00009 0.00009 0.00000 -0.91862 D220 -3.01028 0.00000 -0.00008 0.00009 0.00001 -3.01027 D221 1.20384 0.00000 -0.00008 0.00010 0.00002 1.20386 D222 1.17962 0.00000 -0.00011 0.00012 0.00001 1.17963 D223 -0.91203 0.00000 -0.00010 0.00012 0.00002 -0.91201 D224 -2.98110 0.00000 -0.00010 0.00013 0.00003 -2.98106 D225 -3.07026 0.00000 -0.00012 0.00016 0.00003 -3.07022 D226 1.12127 0.00000 -0.00011 0.00016 0.00005 1.12132 D227 -0.94779 0.00000 -0.00011 0.00017 0.00006 -0.94773 D228 -1.10632 0.00000 0.00006 0.00014 0.00020 -1.10612 D229 3.09017 0.00000 0.00008 0.00009 0.00017 3.09034 D230 0.98647 0.00000 0.00007 0.00012 0.00019 0.98666 D231 3.12300 0.00001 0.00002 0.00025 0.00027 3.12328 D232 1.03630 0.00000 0.00004 0.00021 0.00025 1.03655 D233 -1.06739 0.00001 0.00002 0.00023 0.00026 -1.06713 D234 1.10745 0.00000 0.00005 0.00019 0.00024 1.10770 D235 -0.97925 0.00000 0.00007 0.00015 0.00022 -0.97903 D236 -3.08294 0.00000 0.00005 0.00017 0.00023 -3.08271 D237 3.11301 -0.00001 -0.00035 0.00071 0.00036 3.11337 D238 -0.02438 0.00000 -0.00052 0.00069 0.00017 -0.02421 D239 -0.06611 0.00001 -0.00006 0.00008 0.00002 -0.06609 D240 3.07968 0.00001 -0.00023 0.00006 -0.00017 3.07952 D241 -3.12194 -0.00001 0.00025 -0.00066 -0.00041 -3.12236 D242 -0.05166 -0.00001 0.00020 -0.00074 -0.00053 -0.05219 D243 0.05336 -0.00002 -0.00001 -0.00009 -0.00010 0.05326 D244 3.12365 -0.00002 -0.00006 -0.00016 -0.00022 3.12343 D245 -3.11551 0.00000 0.00000 0.00008 0.00007 -3.11544 D246 0.03488 0.00000 0.00006 -0.00001 0.00005 0.03493 D247 0.02221 0.00000 0.00015 0.00009 0.00024 0.02245 D248 -3.11059 0.00000 0.00022 0.00001 0.00023 -3.11037 D249 -0.12819 -0.00001 0.00013 -0.00049 -0.00036 -0.12855 D250 1.93109 -0.00003 0.00017 -0.00066 -0.00049 1.93061 D251 -2.20366 -0.00001 0.00017 -0.00052 -0.00036 -2.20402 D252 3.01751 0.00000 -0.00003 -0.00050 -0.00054 3.01697 D253 -1.20639 -0.00002 0.00001 -0.00068 -0.00067 -1.20706 D254 0.94204 -0.00001 0.00000 -0.00054 -0.00054 0.94150 D255 3.13938 0.00000 0.00001 -0.00003 -0.00001 3.13936 D256 0.01050 -0.00001 0.00000 -0.00005 -0.00005 0.01044 D257 0.00666 0.00000 0.00008 -0.00011 -0.00003 0.00663 D258 -3.12222 -0.00001 0.00007 -0.00014 -0.00007 -3.12229 D259 3.12603 0.00001 0.00009 -0.00016 -0.00007 3.12596 D260 -0.02410 0.00000 -0.00007 0.00004 -0.00003 -0.02413 D261 -0.00287 0.00000 0.00007 -0.00018 -0.00011 -0.00298 D262 3.13019 -0.00001 -0.00008 0.00001 -0.00007 3.13012 D263 -0.00834 0.00001 0.00008 0.00003 0.00011 -0.00823 D264 -3.08165 0.00002 0.00012 0.00012 0.00024 -3.08141 D265 3.12472 0.00001 -0.00008 0.00022 0.00015 3.12486 D266 0.05141 0.00001 -0.00003 0.00031 0.00028 0.05169 D267 0.44521 0.00000 -0.00057 0.00032 -0.00025 0.44496 D268 2.50525 -0.00001 -0.00058 0.00010 -0.00049 2.50476 D269 -1.59109 -0.00001 -0.00053 0.00022 -0.00031 -1.59139 D270 -2.76680 -0.00001 -0.00062 0.00024 -0.00038 -2.76718 D271 -0.70675 -0.00002 -0.00063 0.00001 -0.00062 -0.70737 D272 1.48009 -0.00002 -0.00058 0.00014 -0.00044 1.47965 D273 -1.00057 0.00000 -0.00015 0.00022 0.00007 -1.00050 D274 -3.09117 0.00001 -0.00016 0.00029 0.00013 -3.09104 D275 1.10425 0.00000 -0.00014 0.00022 0.00008 1.10433 D276 1.06964 -0.00001 -0.00010 0.00005 -0.00005 1.06960 D277 -1.02095 0.00000 -0.00010 0.00012 0.00001 -1.02094 D278 -3.10872 -0.00001 -0.00008 0.00005 -0.00003 -3.10876 D279 3.10452 0.00000 -0.00011 0.00007 -0.00004 3.10448 D280 1.01392 0.00000 -0.00012 0.00014 0.00002 1.01395 D281 -1.07384 0.00000 -0.00010 0.00007 -0.00003 -1.07387 D282 -1.15895 0.00000 -0.00002 0.00006 0.00004 -1.15891 D283 3.04516 0.00000 0.00000 -0.00001 -0.00001 3.04515 D284 0.95061 0.00000 0.00000 -0.00003 -0.00004 0.95057 D285 3.03943 0.00000 0.00000 0.00008 0.00008 3.03950 D286 0.96035 0.00000 0.00002 0.00001 0.00003 0.96038 D287 -1.13421 -0.00001 0.00002 -0.00001 0.00000 -1.13420 D288 1.00589 0.00000 0.00001 0.00011 0.00012 1.00602 D289 -1.07319 0.00000 0.00004 0.00004 0.00008 -1.07311 D290 3.11545 0.00000 0.00003 0.00002 0.00005 3.11550 D291 -0.92007 0.00000 -0.00008 0.00055 0.00047 -0.91960 D292 -3.00307 0.00001 -0.00007 0.00061 0.00054 -3.00253 D293 1.20067 0.00001 -0.00006 0.00060 0.00054 1.20121 D294 1.16008 0.00000 -0.00009 0.00042 0.00032 1.16041 D295 -0.92291 0.00000 -0.00009 0.00048 0.00039 -0.92252 D296 -3.00236 0.00000 -0.00008 0.00047 0.00040 -3.00197 D297 -3.09103 0.00000 -0.00015 0.00045 0.00030 -3.09073 D298 1.10916 0.00000 -0.00014 0.00051 0.00036 1.10952 D299 -0.97029 0.00000 -0.00013 0.00050 0.00037 -0.96992 D300 -1.08804 -0.00002 0.00000 -0.00040 -0.00040 -1.08844 D301 3.10340 -0.00001 0.00000 -0.00036 -0.00035 3.10304 D302 1.00832 -0.00001 0.00001 -0.00038 -0.00037 1.00795 D303 -3.13406 -0.00001 0.00002 -0.00038 -0.00035 -3.13441 D304 1.05738 0.00000 0.00002 -0.00033 -0.00031 1.05707 D305 -1.03769 0.00000 0.00003 -0.00036 -0.00033 -1.03802 D306 1.12937 0.00001 0.00005 -0.00018 -0.00012 1.12924 D307 -0.96238 0.00002 0.00005 -0.00014 -0.00008 -0.96246 D308 -3.05745 0.00002 0.00006 -0.00016 -0.00010 -3.05755 Item Value Threshold Converged? Maximum Force 0.000147 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004535 0.001800 NO RMS Displacement 0.001130 0.001200 YES Predicted change in Energy=-3.417160D-07 Lowest energy point so far. Saving SCF results. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 9 01:39:44 2017, MaxMem= 2147483648 cpu: 111.5 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 2.29D-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 -0.000045 -0.000431 -1.099608 2 33 0 -1.865453 -0.129802 0.871238 3 33 0 1.865401 0.129565 0.871099 4 6 0 -3.566775 -0.955200 0.196151 5 6 0 -3.563902 -2.163147 -0.547740 6 6 0 -4.790863 -2.731220 -0.927436 7 1 0 -4.790826 -3.641817 -1.523470 8 6 0 -6.001222 -2.157093 -0.554854 9 1 0 -6.942601 -2.611060 -0.861215 10 6 0 -6.000135 -1.006799 0.232272 11 1 0 -6.949323 -0.578353 0.544852 12 6 0 -4.803166 -0.393699 0.624819 13 6 0 -2.294119 -2.886093 -0.997047 14 1 0 -1.440523 -2.473402 -0.450161 15 6 0 -2.313580 -4.392592 -0.670267 16 1 0 -2.512429 -4.560599 0.395336 17 1 0 -1.337237 -4.828790 -0.916100 18 1 0 -3.080383 -4.922233 -1.250683 19 6 0 -2.043145 -2.671993 -2.503832 20 1 0 -2.851105 -3.131720 -3.089998 21 1 0 -1.090233 -3.130846 -2.801788 22 1 0 -2.007217 -1.605204 -2.757326 23 6 0 -4.866920 0.804616 1.575507 24 1 0 -4.016557 1.461798 1.362726 25 6 0 -6.131484 1.674484 1.449578 26 1 0 -6.308418 1.995046 0.415485 27 1 0 -6.013904 2.570663 2.072578 28 1 0 -7.025623 1.143441 1.803121 29 6 0 -4.730001 0.301664 3.030484 30 1 0 -5.580688 -0.347429 3.280564 31 1 0 -4.720625 1.148211 3.731495 32 1 0 -3.805013 -0.271747 3.163845 33 6 0 -1.870641 1.771359 0.115697 34 6 0 -2.435019 2.170410 -1.137130 35 6 0 -2.390118 3.526570 -1.504135 36 1 0 -2.843020 3.827916 -2.446753 37 6 0 -1.776644 4.478819 -0.701418 38 1 0 -1.752380 5.523669 -1.007588 39 6 0 -1.177583 4.083660 0.494874 40 1 0 -0.685153 4.828825 1.114480 41 6 0 -1.205554 2.751532 0.919316 42 6 0 -3.101998 1.218101 -2.127211 43 1 0 -2.953398 0.194403 -1.777731 44 6 0 -4.621083 1.466540 -2.199868 45 1 0 -5.084455 1.363827 -1.216264 46 1 0 -5.089575 0.739447 -2.876290 47 1 0 -4.822812 2.477484 -2.580851 48 6 0 -2.495799 1.320840 -3.543305 49 1 0 -2.702777 2.299406 -3.995955 50 1 0 -2.939633 0.551169 -4.189140 51 1 0 -1.408154 1.174848 -3.525151 52 6 0 -0.596797 2.416519 2.279522 53 1 0 -0.351345 1.350233 2.291386 54 6 0 0.713896 3.161819 2.584839 55 1 0 1.442909 3.033157 1.776547 56 1 0 1.150974 2.758924 3.507507 57 1 0 0.551421 4.237576 2.735714 58 6 0 -1.644979 2.659393 3.384467 59 1 0 -1.932542 3.719914 3.410495 60 1 0 -1.235591 2.385305 4.366842 61 1 0 -2.543786 2.058601 3.203314 62 6 0 3.566629 0.955228 0.195900 63 6 0 3.563511 2.163356 -0.547777 64 6 0 4.790335 2.731651 -0.927577 65 1 0 4.790093 3.642384 -1.523399 66 6 0 6.000826 2.157571 -0.555412 67 1 0 6.942095 2.611717 -0.861842 68 6 0 6.000021 1.007167 0.231545 69 1 0 6.949329 0.578815 0.543868 70 6 0 4.803230 0.393871 0.624300 71 6 0 2.293641 2.886266 -0.996830 72 1 0 1.440090 2.473416 -0.450033 73 6 0 2.312859 4.392669 -0.669658 74 1 0 2.510989 4.560269 0.396143 75 1 0 1.336633 4.828877 -0.915925 76 1 0 3.080012 4.922548 -1.249400 77 6 0 2.042696 2.672398 -2.503667 78 1 0 2.850330 3.132719 -3.089830 79 1 0 1.089469 3.130742 -2.801404 80 1 0 2.007417 1.605628 -2.757347 81 6 0 4.867524 -0.804178 1.575296 82 1 0 4.017068 -1.461441 1.363249 83 6 0 6.131969 -1.674137 1.448963 84 1 0 6.308263 -1.995132 0.414896 85 1 0 6.014685 -2.570050 2.072383 86 1 0 7.026341 -1.143004 1.801797 87 6 0 4.731433 -0.300745 3.030187 88 1 0 5.582439 0.348137 3.279748 89 1 0 4.722026 -1.147077 3.731455 90 1 0 3.806711 0.273040 3.163702 91 6 0 1.870977 -1.771668 0.115845 92 6 0 2.435047 -2.170509 -1.137173 93 6 0 2.390392 -3.526646 -1.504261 94 1 0 2.842927 -3.827821 -2.447105 95 6 0 1.777573 -4.479126 -0.701319 96 1 0 1.753558 -5.523975 -1.007514 97 6 0 1.178704 -4.084163 0.495118 98 1 0 0.686771 -4.829548 1.114856 99 6 0 1.206127 -2.751959 0.919501 100 6 0 3.101282 -1.217805 -2.127364 101 1 0 2.952065 -0.194226 -1.777788 102 6 0 4.620544 -1.465192 -2.200293 103 1 0 5.084103 -1.361706 -1.216840 104 1 0 5.088283 -0.738024 -2.877155 105 1 0 4.822917 -2.476140 -2.580917 106 6 0 2.494912 -1.320751 -3.543401 107 1 0 2.702570 -2.299068 -3.996296 108 1 0 2.938061 -0.550598 -4.189132 109 1 0 1.407171 -1.175594 -3.525033 110 6 0 0.596974 -2.416970 2.279588 111 1 0 0.351291 -1.350725 2.291174 112 6 0 -0.713741 -3.162288 2.584775 113 1 0 -1.442544 -3.033833 1.776273 114 1 0 -1.151013 -2.759077 3.507214 115 1 0 -0.551397 -4.238003 2.736040 116 6 0 1.645029 -2.659382 3.384759 117 1 0 1.933154 -3.719743 3.410863 118 1 0 1.235346 -2.385501 4.367066 119 1 0 2.543572 -2.058163 3.203673 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762202 0.0448401 0.0389811 Leave Link 202 at Thu Mar 9 01:39:45 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9621.0353353424 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= -0.3533151046 Hartrees. Nuclear repulsion after empirical dispersion term = 9620.6820202378 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Mar 9 01:39:45 2017, MaxMem= 2147483648 cpu: 0.6 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135796 LenP2D= 282279. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.94D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.07D-06 EigRej= 9.75D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.6844366604 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= 1430 1442 1455 1462 1473 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Mar 9 01:49:27 2017, MaxMem= 2147483648 cpu: 3218.4 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 9 01:49:28 2017, MaxMem= 2147483648 cpu: 3.1 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000063 0.000004 -0.000042 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 9 01:49:41 2017, MaxMem= 2147483648 cpu: 71.8 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.66165764036 DIIS: error= 1.74D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66165764036 IErMin= 1 ErrMin= 1.74D-05 ErrMax= 1.74D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.42D-06 BMatP= 2.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=1.95D-06 MaxDP=1.52D-04 OVMax= 2.51D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.95D-06 CP: 1.00D+00 E= -6346.66166142306 Delta-E= -0.000003782698 Rises=F Damp=F DIIS: error= 4.59D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66166142306 IErMin= 2 ErrMin= 4.59D-06 ErrMax= 4.59D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 4.89D-08 BMatP= 2.42D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.227D-01 0.977D+00 Coeff: 0.227D-01 0.977D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=9.15D-07 MaxDP=1.49D-04 DE=-3.78D-06 OVMax= 1.79D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 8.65D-07 CP: 1.00D+00 8.47D-01 E= -6346.66166108385 Delta-E= 0.000000339209 Rises=F Damp=F DIIS: error= 1.32D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66166142306 IErMin= 2 ErrMin= 4.59D-06 ErrMax= 1.32D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.33D-07 BMatP= 4.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.961D-03 0.730D+00 0.271D+00 Coeff: -0.961D-03 0.730D+00 0.271D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.94D-07 MaxDP=8.41D-05 DE= 3.39D-07 OVMax= 1.37D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.39D-07 CP: 1.00D+00 9.39D-01 3.65D-01 E= -6346.66166147664 Delta-E= -0.000000392789 Rises=F Damp=F DIIS: error= 1.49D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66166147664 IErMin= 4 ErrMin= 1.49D-06 ErrMax= 1.49D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.63D-09 BMatP= 4.89D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.181D-02 0.422D+00 0.179D+00 0.401D+00 Coeff: -0.181D-02 0.422D+00 0.179D+00 0.401D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=8.91D-08 MaxDP=1.33D-05 DE=-3.93D-07 OVMax= 2.36D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 4.06D-08 CP: 1.00D+00 9.48D-01 3.26D-01 4.99D-01 E= -6346.66166148383 Delta-E= -0.000000007187 Rises=F Damp=F DIIS: error= 4.96D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66166148383 IErMin= 5 ErrMin= 4.96D-07 ErrMax= 4.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 6.04D-10 BMatP= 8.63D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.913D-03 0.192D+00 0.847D-01 0.249D+00 0.475D+00 Coeff: -0.913D-03 0.192D+00 0.847D-01 0.249D+00 0.475D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.08D-08 MaxDP=3.00D-06 DE=-7.19D-09 OVMax= 8.22D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.47D-08 CP: 1.00D+00 9.48D-01 3.30D-01 4.99D-01 6.43D-01 E= -6346.66166148357 Delta-E= 0.000000000258 Rises=F Damp=F DIIS: error= 1.96D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 5 EnMin= -6346.66166148383 IErMin= 6 ErrMin= 1.96D-07 ErrMax= 1.96D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.17D-10 BMatP= 6.04D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.323D-03 0.642D-01 0.297D-01 0.107D+00 0.327D+00 0.472D+00 Coeff: -0.323D-03 0.642D-01 0.297D-01 0.107D+00 0.327D+00 0.472D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=7.92D-09 MaxDP=1.25D-06 DE= 2.58D-10 OVMax= 3.34D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 5.17D-09 CP: 1.00D+00 9.48D-01 3.30D-01 5.07D-01 6.70D-01 CP: 6.07D-01 E= -6346.66166148475 Delta-E= -0.000000001181 Rises=F Damp=F DIIS: error= 8.93D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66166148475 IErMin= 7 ErrMin= 8.93D-08 ErrMax= 8.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.44D-11 BMatP= 1.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.108D-03 0.195D-01 0.947D-02 0.406D-01 0.158D+00 0.310D+00 Coeff-Com: 0.463D+00 Coeff: -0.108D-03 0.195D-01 0.947D-02 0.406D-01 0.158D+00 0.310D+00 Coeff: 0.463D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=3.62D-09 MaxDP=3.37D-07 DE=-1.18D-09 OVMax= 1.41D-06 SCF Done: E(RB97D) = -6346.66166148 A.U. after 7 cycles NFock= 7 Conv=0.36D-08 -V/T= 2.0026 KE= 6.329893829999D+03 PE=-3.428390056609D+04 EE= 1.198666305437D+04 Leave Link 502 at Thu Mar 9 01:56:17 2017, MaxMem= 2147483648 cpu: 2199.1 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135796 LenP2D= 282279. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Mar 9 01:56:27 2017, MaxMem= 2147483648 cpu: 56.0 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 9 01:56:27 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Thu Mar 9 01:58:09 2017, MaxMem= 2147483648 cpu: 564.0 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-4.36910063D-04-1.53663216D-04-5.09227617D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 -0.000029081 0.000008614 -0.000014540 2 33 0.000008358 -0.000003178 -0.000020702 3 33 0.000013987 0.000017431 -0.000002762 4 6 0.000004439 0.000012112 -0.000000864 5 6 0.000006086 -0.000012373 0.000006365 6 6 0.000001653 0.000001266 -0.000002981 7 1 -0.000012644 0.000001395 -0.000002161 8 6 -0.000006327 -0.000001642 -0.000007251 9 1 -0.000005601 0.000001534 0.000000307 10 6 -0.000014843 0.000018741 0.000000749 11 1 -0.000010420 0.000010897 0.000002739 12 6 -0.000016832 0.000017975 -0.000011955 13 6 -0.000009457 -0.000009905 0.000013631 14 1 0.000000401 -0.000011010 0.000007236 15 6 0.000005762 0.000008716 -0.000011165 16 1 -0.000004880 0.000007457 0.000001352 17 1 -0.000005345 -0.000001971 0.000001614 18 1 0.000000361 -0.000003569 0.000001171 19 6 -0.000006618 0.000004408 -0.000013651 20 1 -0.000006169 -0.000003361 0.000000491 21 1 0.000002756 -0.000000134 0.000001757 22 1 -0.000002255 -0.000000461 0.000001294 23 6 -0.000012341 -0.000001883 -0.000007096 24 1 -0.000013908 -0.000004104 0.000005852 25 6 0.000011723 0.000003896 0.000005556 26 1 0.000003748 0.000006343 -0.000007633 27 1 0.000001899 0.000001286 -0.000001774 28 1 -0.000002130 -0.000000751 -0.000001099 29 6 -0.000012719 -0.000002133 0.000004506 30 1 -0.000004028 0.000004988 0.000000615 31 1 -0.000003852 0.000006565 0.000000254 32 1 -0.000002757 0.000000811 -0.000003125 33 6 0.000004966 -0.000001179 0.000002403 34 6 0.000011950 -0.000010544 0.000010608 35 6 -0.000005070 0.000005489 -0.000002498 36 1 0.000001098 0.000007163 -0.000003260 37 6 -0.000001613 0.000006493 -0.000010021 38 1 0.000001822 0.000005825 -0.000003957 39 6 0.000001417 0.000005620 0.000000120 40 1 -0.000002660 -0.000002158 -0.000006685 41 6 0.000006483 0.000006898 0.000004917 42 6 0.000000993 0.000015034 0.000000043 43 1 0.000002657 0.000011781 -0.000004050 44 6 0.000000928 0.000005099 -0.000003714 45 1 -0.000003202 0.000003771 0.000016663 46 1 -0.000000374 0.000001983 -0.000004765 47 1 -0.000002056 0.000001995 0.000001140 48 6 0.000013562 -0.000004817 -0.000002783 49 1 -0.000002304 0.000004265 -0.000002706 50 1 -0.000001200 0.000001966 0.000000007 51 1 0.000002270 0.000002810 0.000001607 52 6 0.000002678 0.000009129 0.000000095 53 1 0.000004861 -0.000002102 -0.000003709 54 6 0.000001266 0.000002324 0.000008750 55 1 0.000006675 -0.000001525 -0.000002734 56 1 0.000000299 -0.000003929 0.000000143 57 1 0.000009538 0.000005112 0.000003770 58 6 -0.000001549 0.000000891 0.000002293 59 1 0.000000152 0.000001359 -0.000000309 60 1 0.000003918 0.000006947 0.000001126 61 1 0.000000555 0.000002664 -0.000007088 62 6 0.000002929 0.000008704 0.000001766 63 6 0.000007131 0.000005364 0.000015250 64 6 -0.000000002 -0.000004179 -0.000004562 65 1 0.000012327 -0.000004009 -0.000000010 66 6 0.000012552 0.000001438 0.000000059 67 1 0.000006185 -0.000002655 -0.000000569 68 6 0.000014910 -0.000007256 0.000007418 69 1 0.000012495 -0.000005617 0.000013704 70 6 -0.000012727 -0.000004863 0.000016460 71 6 0.000008865 0.000007024 -0.000005186 72 1 0.000002671 -0.000006643 0.000008399 73 6 0.000000939 -0.000011162 -0.000000532 74 1 0.000004253 0.000003599 0.000000279 75 1 0.000005775 0.000003677 -0.000001537 76 1 -0.000004048 -0.000000678 0.000000564 77 6 0.000002048 -0.000015452 0.000000591 78 1 0.000003824 0.000002493 0.000005033 79 1 -0.000000252 0.000000232 -0.000003310 80 1 -0.000004762 -0.000002614 0.000000273 81 6 0.000005343 -0.000007434 -0.000006893 82 1 -0.000002066 -0.000006583 0.000000387 83 6 -0.000008999 0.000005057 -0.000003841 84 1 -0.000003997 -0.000010556 -0.000006923 85 1 0.000002407 -0.000005001 0.000003967 86 1 0.000002712 -0.000005131 -0.000001445 87 6 0.000004000 -0.000002357 -0.000001120 88 1 0.000003333 -0.000007160 0.000000434 89 1 0.000004231 -0.000006331 0.000005585 90 1 -0.000005524 -0.000004203 0.000005564 91 6 -0.000034817 -0.000008179 -0.000001726 92 6 -0.000002304 0.000014417 -0.000012152 93 6 0.000008452 -0.000000899 -0.000004929 94 1 0.000002471 -0.000002568 -0.000002961 95 6 0.000003457 -0.000009914 -0.000010855 96 1 -0.000000160 -0.000005675 0.000003977 97 6 -0.000029854 0.000009842 0.000023331 98 1 -0.000012801 -0.000002116 0.000005656 99 6 0.000009588 -0.000026862 0.000021845 100 6 0.000018044 -0.000009933 -0.000003828 101 1 0.000006018 -0.000006438 -0.000005147 102 6 -0.000005872 -0.000012182 0.000007008 103 1 0.000003861 -0.000007035 0.000004194 104 1 0.000005046 -0.000000563 -0.000000306 105 1 -0.000000093 -0.000005117 -0.000000301 106 6 0.000006794 -0.000000168 0.000006232 107 1 0.000001482 -0.000001079 0.000002315 108 1 0.000001341 -0.000002985 0.000002031 109 1 -0.000004203 -0.000004958 -0.000000412 110 6 0.000012754 0.000008272 -0.000016022 111 1 0.000001824 0.000004634 -0.000002225 112 6 0.000009388 0.000004870 0.000003762 113 1 -0.000011595 -0.000006450 -0.000007825 114 1 -0.000001903 -0.000000647 -0.000001235 115 1 0.000006420 -0.000003870 -0.000003914 116 6 -0.000000133 -0.000001581 -0.000004453 117 1 -0.000001866 -0.000008942 0.000000630 118 1 -0.000005704 -0.000000157 0.000002806 119 1 0.000000788 0.000002254 0.000002566 ------------------------------------------------------------------- Cartesian Forces: Max 0.000034817 RMS 0.000007497 Leave Link 716 at Thu Mar 9 01:58:09 2017, MaxMem= 2147483648 cpu: 0.2 (Enter /share/apps/Gaussian/g09/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 0.000078744 RMS 0.000011912 Search for a local minimum. Step number 39 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .11912D-04 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 DE= 1.77D-07 DEPred=-3.42D-07 R=-5.18D-01 Trust test=-5.18D-01 RLast= 5.63D-03 DXMaxT set to 5.00D-02 ITU= -1 1 1 -1 1 0 1 -1 1 -1 1 0 1 0 -1 0 -1 0 -1 0 ITU= -1 0 0 -1 0 -1 0 -1 1 0 -1 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00193 0.00268 0.00275 0.00283 0.00288 Eigenvalues --- 0.00300 0.00315 0.00325 0.00343 0.00362 Eigenvalues --- 0.00389 0.00398 0.00403 0.00412 0.00462 Eigenvalues --- 0.00477 0.00492 0.00514 0.00574 0.00672 Eigenvalues --- 0.00754 0.00920 0.01056 0.01132 0.01243 Eigenvalues --- 0.01256 0.01338 0.01342 0.01386 0.01409 Eigenvalues --- 0.01476 0.01518 0.01696 0.01822 0.02048 Eigenvalues --- 0.02127 0.02199 0.02219 0.02249 0.02283 Eigenvalues --- 0.02297 0.02304 0.02323 0.02323 0.02345 Eigenvalues --- 0.02353 0.02382 0.02392 0.02398 0.02407 Eigenvalues --- 0.02427 0.02434 0.02442 0.02462 0.02478 Eigenvalues --- 0.02540 0.02999 0.03301 0.03437 0.03693 Eigenvalues --- 0.03824 0.03840 0.03866 0.03937 0.04006 Eigenvalues --- 0.04097 0.04164 0.04230 0.04469 0.04854 Eigenvalues --- 0.04902 0.04921 0.04995 0.05016 0.05033 Eigenvalues --- 0.05053 0.05116 0.05235 0.05323 0.05345 Eigenvalues --- 0.05406 0.05419 0.05428 0.05438 0.05442 Eigenvalues --- 0.05483 0.05488 0.05504 0.05510 0.05517 Eigenvalues --- 0.05540 0.05556 0.05585 0.05591 0.05620 Eigenvalues --- 0.05633 0.05638 0.05640 0.05648 0.05652 Eigenvalues --- 0.05653 0.05657 0.05671 0.05676 0.05677 Eigenvalues --- 0.05691 0.05699 0.05720 0.05722 0.05729 Eigenvalues --- 0.05759 0.05762 0.05774 0.05784 0.05882 Eigenvalues --- 0.05964 0.06083 0.06345 0.07218 0.07354 Eigenvalues --- 0.08475 0.09993 0.12182 0.13068 0.13312 Eigenvalues --- 0.13610 0.14121 0.14494 0.14622 0.14683 Eigenvalues --- 0.15378 0.15439 0.15673 0.15719 0.15847 Eigenvalues --- 0.15875 0.15955 0.15989 0.15998 0.15998 Eigenvalues --- 0.15998 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 0.16001 0.16003 Eigenvalues --- 0.16003 0.16004 0.16010 0.16014 0.16016 Eigenvalues --- 0.16027 0.16033 0.16037 0.16049 0.16066 Eigenvalues --- 0.16085 0.16102 0.16111 0.16126 0.16146 Eigenvalues --- 0.16175 0.16243 0.16310 0.16349 0.16492 Eigenvalues --- 0.16642 0.16917 0.17326 0.17467 0.17825 Eigenvalues --- 0.17996 0.18231 0.18347 0.18498 0.18545 Eigenvalues --- 0.18772 0.18852 0.19336 0.19929 0.20735 Eigenvalues --- 0.20957 0.21851 0.22124 0.22144 0.22198 Eigenvalues --- 0.22261 0.23454 0.23551 0.23599 0.23639 Eigenvalues --- 0.24513 0.24746 0.24816 0.24864 0.25207 Eigenvalues --- 0.25543 0.25910 0.26998 0.27923 0.28278 Eigenvalues --- 0.28625 0.28785 0.28846 0.28957 0.29003 Eigenvalues --- 0.29071 0.29201 0.29395 0.29530 0.29625 Eigenvalues --- 0.29661 0.29687 0.29727 0.29814 0.30029 Eigenvalues --- 0.30111 0.30317 0.30437 0.30641 0.30686 Eigenvalues --- 0.30928 0.31717 0.31791 0.33742 0.34915 Eigenvalues --- 0.35769 0.37747 0.38697 0.39277 0.40022 Eigenvalues --- 0.41020 0.41546 0.41727 0.42670 0.44032 Eigenvalues --- 0.44418 0.44796 0.44895 0.46004 0.46698 Eigenvalues --- 0.46978 0.47184 0.47323 0.47554 0.47633 Eigenvalues --- 0.47680 0.47740 0.47764 0.47905 0.48049 Eigenvalues --- 0.48081 0.48183 0.48367 0.48708 0.48852 Eigenvalues --- 0.49747 0.50005 0.50157 0.50212 0.50510 Eigenvalues --- 0.50762 0.50784 0.51078 0.51135 0.51139 Eigenvalues --- 0.51180 0.51221 0.51244 0.51261 0.51272 Eigenvalues --- 0.51284 0.51286 0.51290 0.51295 0.51300 Eigenvalues --- 0.51311 0.51326 0.51329 0.51332 0.51340 Eigenvalues --- 0.51352 0.51358 0.51365 0.51376 0.51386 Eigenvalues --- 0.51390 0.51397 0.51412 0.51424 0.51427 Eigenvalues --- 0.51431 0.51445 0.51456 0.51470 0.51482 Eigenvalues --- 0.51486 0.51505 0.51512 0.51518 0.51531 Eigenvalues --- 0.51543 0.51577 0.51623 0.51665 0.51803 Eigenvalues --- 0.52015 0.52328 0.55364 0.55648 0.57484 Eigenvalues --- 0.57533 0.57600 0.57616 0.57636 0.57667 Eigenvalues --- 0.57741 0.57810 0.57843 0.58028 0.58143 Eigenvalues --- 0.60667 0.74295 0.78084 0.84322 0.94894 Eigenvalues --- 1.29984 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-1.41161391D-07. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= -4.26D-06 SmlDif= 1.00D-05 RMS Error= 0.2129743073D-04 NUsed= 5 EDIIS=F DidBck=T Rises=F RFO-DIIS coefs: 0.68051 0.25648 0.03745 0.01402 0.01155 Iteration 1 RMS(Cart)= 0.00060208 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000019 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 3.12D-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 5.13391 0.00000 0.00000 -0.00008 -0.00008 5.13383 R2 5.13382 0.00001 0.00005 -0.00008 -0.00003 5.13379 R3 3.79431 0.00002 0.00003 0.00002 0.00005 3.79436 R4 3.86599 -0.00002 0.00006 -0.00011 -0.00005 3.86594 R5 3.79444 -0.00003 -0.00004 -0.00006 -0.00010 3.79434 R6 3.86592 0.00002 0.00002 -0.00001 0.00002 3.86594 R7 2.68083 0.00003 0.00001 0.00002 0.00003 2.68086 R8 2.69092 0.00005 0.00002 0.00004 0.00006 2.69098 R9 2.65391 0.00001 0.00000 0.00000 0.00000 2.65391 R10 2.88879 0.00001 0.00001 0.00000 0.00001 2.88880 R11 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 R12 2.62761 0.00000 0.00000 0.00000 0.00000 2.62761 R13 2.05810 0.00000 0.00000 0.00001 0.00001 2.05811 R14 2.63395 0.00000 0.00001 -0.00001 0.00000 2.63394 R15 2.05471 0.00001 0.00000 0.00001 0.00001 2.05472 R16 2.64745 -0.00001 0.00001 -0.00002 -0.00001 2.64744 R17 2.89309 -0.00001 0.00001 -0.00002 -0.00002 2.89307 R18 2.06839 -0.00001 -0.00001 0.00000 -0.00001 2.06838 R19 2.91331 0.00000 -0.00001 0.00000 0.00000 2.91330 R20 2.91486 0.00001 -0.00002 0.00007 0.00005 2.91491 R21 2.07292 0.00000 0.00001 -0.00001 0.00000 2.07292 R22 2.07350 0.00000 0.00001 -0.00003 -0.00001 2.07348 R23 2.07473 0.00000 0.00000 0.00001 0.00000 2.07474 R24 2.07676 0.00000 0.00000 0.00000 0.00000 2.07676 R25 2.07643 0.00001 0.00000 0.00000 0.00000 2.07644 R26 2.07318 0.00000 0.00001 -0.00001 -0.00001 2.07318 R27 2.07033 -0.00001 0.00000 -0.00002 -0.00002 2.07031 R28 2.91021 -0.00002 -0.00002 0.00001 -0.00001 2.91019 R29 2.92063 0.00000 0.00000 0.00002 0.00002 2.92065 R30 2.07303 0.00000 0.00000 0.00000 0.00000 2.07304 R31 2.07448 0.00000 0.00001 -0.00002 -0.00002 2.07446 R32 2.07568 0.00000 0.00000 -0.00001 0.00000 2.07568 R33 2.07658 0.00000 0.00000 -0.00001 0.00000 2.07657 R34 2.07711 0.00000 0.00000 0.00000 0.00000 2.07711 R35 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R36 2.70392 -0.00003 -0.00002 0.00002 0.00001 2.70393 R37 2.70494 0.00000 0.00001 0.00002 0.00003 2.70496 R38 2.65631 0.00001 0.00001 0.00000 0.00001 2.65632 R39 2.88579 -0.00002 -0.00001 -0.00001 -0.00001 2.88577 R40 2.05664 0.00000 0.00000 0.00001 0.00001 2.05665 R41 2.62358 0.00001 0.00000 0.00000 0.00000 2.62358 R42 2.05802 0.00000 0.00000 0.00001 0.00001 2.05803 R43 2.63624 0.00002 0.00002 -0.00003 0.00000 2.63624 R44 2.05422 -0.00001 0.00000 -0.00001 0.00000 2.05422 R45 2.64258 0.00002 -0.00001 0.00003 0.00002 2.64260 R46 2.88639 0.00001 0.00001 0.00001 0.00001 2.88640 R47 2.06333 0.00000 -0.00001 0.00000 0.00000 2.06333 R48 2.91203 0.00000 -0.00001 0.00002 0.00001 2.91205 R49 2.91738 0.00001 -0.00004 0.00010 0.00006 2.91744 R50 2.06382 0.00002 0.00001 0.00000 0.00000 2.06383 R51 2.07500 0.00000 0.00000 0.00000 0.00000 2.07500 R52 2.07685 0.00000 0.00000 -0.00001 -0.00001 2.07685 R53 2.07468 0.00000 0.00000 0.00000 0.00000 2.07468 R54 2.07568 0.00000 0.00001 -0.00001 -0.00001 2.07567 R55 2.07407 0.00000 0.00001 -0.00001 0.00000 2.07406 R56 2.06781 0.00000 0.00001 -0.00002 0.00000 2.06780 R57 2.90711 0.00000 -0.00001 0.00004 0.00003 2.90714 R58 2.91445 0.00000 -0.00002 0.00004 0.00002 2.91448 R59 2.07126 0.00000 0.00000 0.00001 0.00001 2.07127 R60 2.07412 0.00000 0.00000 -0.00001 -0.00001 2.07412 R61 2.07562 0.00000 0.00000 0.00000 0.00000 2.07561 R62 2.07704 0.00000 0.00000 -0.00001 0.00000 2.07704 R63 2.07679 0.00000 0.00000 0.00000 0.00000 2.07680 R64 2.07149 0.00000 0.00001 -0.00001 0.00000 2.07148 R65 2.68091 -0.00003 0.00000 -0.00003 -0.00003 2.68087 R66 2.69101 -0.00003 -0.00001 -0.00002 -0.00003 2.69098 R67 2.65391 0.00001 0.00001 0.00000 0.00000 2.65391 R68 2.88876 0.00002 0.00000 0.00003 0.00004 2.88880 R69 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 R70 2.62758 0.00002 0.00001 0.00001 0.00002 2.62760 R71 2.05810 0.00000 0.00000 0.00001 0.00001 2.05811 R72 2.63394 0.00002 0.00000 0.00001 0.00001 2.63395 R73 2.05470 0.00001 0.00000 0.00001 0.00002 2.05471 R74 2.64744 0.00000 0.00001 -0.00002 0.00000 2.64743 R75 2.89310 -0.00002 0.00001 -0.00003 -0.00002 2.89308 R76 2.06835 0.00001 0.00000 0.00002 0.00001 2.06836 R77 2.91328 0.00000 0.00001 -0.00001 0.00000 2.91328 R78 2.91488 0.00001 -0.00001 0.00005 0.00004 2.91492 R79 2.07292 0.00000 0.00001 0.00000 0.00000 2.07292 R80 2.07349 0.00000 0.00001 -0.00002 -0.00001 2.07348 R81 2.07474 0.00000 0.00001 -0.00002 -0.00001 2.07473 R82 2.07677 0.00000 0.00000 -0.00001 0.00000 2.07677 R83 2.07644 0.00000 0.00001 -0.00001 0.00000 2.07644 R84 2.07319 0.00000 0.00000 -0.00001 0.00000 2.07319 R85 2.07029 0.00000 0.00002 -0.00003 -0.00002 2.07027 R86 2.91019 -0.00001 0.00000 -0.00001 -0.00001 2.91017 R87 2.92063 0.00000 -0.00001 0.00002 0.00001 2.92065 R88 2.07303 0.00001 0.00001 -0.00001 0.00000 2.07303 R89 2.07446 0.00000 0.00001 -0.00001 0.00000 2.07446 R90 2.07569 0.00000 0.00001 -0.00002 -0.00001 2.07568 R91 2.07658 0.00000 0.00001 -0.00002 -0.00001 2.07657 R92 2.07710 0.00001 0.00000 0.00000 0.00000 2.07711 R93 2.07196 0.00001 0.00000 0.00001 0.00001 2.07197 R94 2.70390 0.00004 0.00000 0.00003 0.00003 2.70393 R95 2.70492 0.00000 -0.00001 0.00003 0.00002 2.70494 R96 2.65630 0.00001 0.00001 -0.00001 0.00001 2.65630 R97 2.88577 -0.00001 0.00001 -0.00001 -0.00001 2.88577 R98 2.05663 0.00001 0.00001 0.00000 0.00001 2.05664 R99 2.62358 0.00001 0.00000 0.00000 0.00000 2.62358 R100 2.05802 0.00000 0.00000 0.00001 0.00001 2.05803 R101 2.63622 0.00002 0.00002 -0.00001 0.00001 2.63623 R102 2.05422 0.00000 0.00001 0.00000 0.00000 2.05423 R103 2.64266 -0.00003 -0.00001 -0.00003 -0.00004 2.64262 R104 2.88647 -0.00004 -0.00003 -0.00001 -0.00004 2.88643 R105 2.06334 -0.00001 0.00001 -0.00001 -0.00001 2.06333 R106 2.91207 -0.00001 0.00000 -0.00003 -0.00002 2.91204 R107 2.91744 -0.00001 0.00000 0.00000 0.00000 2.91744 R108 2.06385 0.00000 0.00000 -0.00001 -0.00001 2.06384 R109 2.07500 0.00000 0.00000 0.00000 0.00000 2.07500 R110 2.07685 0.00000 0.00001 -0.00001 -0.00001 2.07684 R111 2.07469 0.00000 0.00001 -0.00002 -0.00001 2.07468 R112 2.07568 0.00000 0.00000 -0.00001 -0.00001 2.07567 R113 2.07404 0.00000 0.00000 0.00000 0.00001 2.07405 R114 2.06782 0.00000 0.00000 0.00001 0.00001 2.06783 R115 2.90712 -0.00001 0.00000 0.00000 0.00001 2.90713 R116 2.91446 0.00000 -0.00001 0.00002 0.00001 2.91447 R117 2.07124 0.00001 0.00000 0.00002 0.00002 2.07126 R118 2.07412 0.00000 0.00000 -0.00001 -0.00001 2.07412 R119 2.07560 0.00001 0.00001 -0.00001 0.00000 2.07560 R120 2.07703 0.00000 0.00000 0.00000 0.00000 2.07704 R121 2.07679 0.00000 0.00000 0.00000 0.00000 2.07679 R122 2.07150 0.00000 0.00001 -0.00001 0.00000 2.07150 A1 1.51829 0.00001 0.00004 -0.00012 -0.00008 1.51822 A2 1.93635 -0.00001 -0.00004 0.00010 0.00006 1.93642 A3 1.25515 -0.00003 -0.00012 0.00004 -0.00009 1.25507 A4 1.82937 0.00002 0.00000 0.00011 0.00011 1.82948 A5 1.93641 0.00000 -0.00006 0.00016 0.00010 1.93651 A6 1.25518 0.00002 -0.00003 0.00015 0.00011 1.25529 A7 1.82937 0.00002 0.00004 -0.00001 0.00004 1.82940 A8 2.12307 -0.00003 0.00001 -0.00010 -0.00009 2.12298 A9 2.06280 0.00005 0.00001 0.00011 0.00011 2.06291 A10 2.08906 -0.00002 -0.00001 -0.00002 -0.00003 2.08903 A11 2.07650 0.00000 0.00001 0.00000 0.00000 2.07651 A12 2.16336 -0.00001 0.00002 -0.00006 -0.00004 2.16332 A13 2.04310 0.00001 -0.00003 0.00006 0.00003 2.04313 A14 2.07885 0.00000 0.00000 0.00002 0.00002 2.07887 A15 2.11886 0.00000 0.00000 0.00000 0.00000 2.11886 A16 2.08547 -0.00001 0.00000 -0.00002 -0.00002 2.08545 A17 2.10008 0.00000 0.00000 0.00000 0.00000 2.10009 A18 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A19 2.09847 0.00000 0.00001 -0.00001 0.00000 2.09847 A20 2.07929 0.00000 -0.00001 0.00002 0.00002 2.07931 A21 2.11772 0.00001 0.00001 0.00001 0.00001 2.11773 A22 2.08617 -0.00001 0.00000 -0.00003 -0.00003 2.08614 A23 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A24 2.13145 0.00008 0.00006 0.00009 0.00014 2.13159 A25 2.07254 -0.00008 -0.00006 -0.00009 -0.00015 2.07239 A26 1.89929 0.00000 0.00001 -0.00003 -0.00002 1.89927 A27 1.97072 0.00002 -0.00002 0.00014 0.00011 1.97084 A28 1.93545 -0.00001 0.00001 -0.00001 0.00000 1.93545 A29 1.84666 -0.00001 -0.00002 -0.00009 -0.00011 1.84655 A30 1.88479 0.00001 -0.00002 0.00002 0.00000 1.88479 A31 1.92277 0.00000 0.00004 -0.00003 0.00001 1.92278 A32 1.93678 -0.00001 -0.00004 0.00002 -0.00002 1.93676 A33 1.90684 0.00000 0.00003 -0.00007 -0.00004 1.90680 A34 1.94784 0.00001 0.00003 0.00000 0.00003 1.94786 A35 1.89448 0.00000 -0.00004 0.00005 0.00001 1.89449 A36 1.88921 0.00000 0.00000 0.00002 0.00003 1.88924 A37 1.88730 0.00000 0.00001 -0.00002 -0.00001 1.88729 A38 1.92128 0.00000 0.00005 -0.00010 -0.00005 1.92123 A39 1.92627 0.00000 -0.00003 0.00002 0.00000 1.92626 A40 1.94552 0.00000 -0.00002 0.00003 0.00001 1.94553 A41 1.89469 0.00000 -0.00001 0.00003 0.00002 1.89471 A42 1.88347 0.00000 0.00000 0.00002 0.00002 1.88349 A43 1.89126 0.00000 0.00000 0.00000 0.00001 1.89127 A44 1.89293 0.00001 0.00001 0.00007 0.00008 1.89301 A45 2.01035 -0.00002 -0.00001 -0.00008 -0.00009 2.01026 A46 1.90306 0.00001 0.00003 -0.00005 -0.00002 1.90305 A47 1.85735 0.00000 -0.00002 0.00004 0.00003 1.85737 A48 1.88524 0.00000 0.00001 0.00002 0.00003 1.88527 A49 1.91085 0.00000 -0.00003 0.00001 -0.00002 1.91083 A50 1.95474 -0.00001 0.00000 -0.00003 -0.00003 1.95471 A51 1.90367 0.00000 0.00000 0.00000 0.00000 1.90367 A52 1.94876 0.00000 0.00003 -0.00006 -0.00003 1.94873 A53 1.88987 0.00000 -0.00001 0.00003 0.00002 1.88990 A54 1.88956 0.00000 0.00000 0.00000 0.00000 1.88957 A55 1.87466 0.00000 -0.00002 0.00006 0.00004 1.87470 A56 1.91547 0.00000 0.00001 0.00000 0.00001 1.91547 A57 1.92893 0.00000 -0.00001 0.00002 0.00001 1.92894 A58 1.93845 0.00000 0.00001 -0.00004 -0.00003 1.93842 A59 1.89272 0.00000 -0.00001 0.00001 0.00001 1.89273 A60 1.89283 0.00000 0.00000 0.00001 0.00001 1.89283 A61 1.89443 0.00000 0.00001 -0.00001 0.00000 1.89443 A62 2.19387 -0.00005 0.00000 -0.00005 -0.00005 2.19382 A63 2.01289 0.00004 0.00001 0.00002 0.00004 2.01293 A64 2.07587 0.00001 -0.00001 0.00002 0.00001 2.07588 A65 2.07725 0.00001 0.00001 -0.00002 -0.00001 2.07724 A66 2.17248 -0.00005 -0.00004 0.00002 -0.00002 2.17247 A67 2.03345 0.00004 0.00002 0.00000 0.00002 2.03347 A68 2.07143 0.00001 0.00000 0.00002 0.00002 2.07145 A69 2.12339 -0.00001 0.00000 0.00000 0.00000 2.12338 A70 2.08834 0.00000 0.00000 -0.00001 -0.00002 2.08832 A71 2.10058 0.00000 0.00001 -0.00002 -0.00001 2.10057 A72 2.08435 0.00000 -0.00001 0.00002 0.00001 2.08436 A73 2.09818 0.00000 0.00000 0.00000 0.00000 2.09818 A74 2.08190 -0.00001 0.00000 -0.00004 -0.00004 2.08185 A75 2.11944 0.00000 0.00000 0.00001 0.00001 2.11945 A76 2.08182 0.00001 0.00000 0.00004 0.00003 2.08185 A77 2.08428 -0.00002 0.00001 -0.00004 -0.00003 2.08424 A78 2.13526 -0.00002 -0.00001 -0.00003 -0.00004 2.13522 A79 2.06152 0.00003 0.00000 0.00007 0.00008 2.06160 A80 1.89411 0.00000 -0.00004 0.00000 -0.00004 1.89407 A81 1.93969 0.00000 -0.00002 0.00007 0.00005 1.93975 A82 1.96244 0.00000 0.00003 -0.00001 0.00002 1.96246 A83 1.87592 0.00000 0.00001 -0.00003 -0.00003 1.87589 A84 1.87816 -0.00001 -0.00004 0.00001 -0.00003 1.87813 A85 1.91039 0.00001 0.00006 -0.00003 0.00002 1.91042 A86 1.93974 -0.00001 -0.00001 0.00000 -0.00001 1.93973 A87 1.92079 0.00000 0.00001 -0.00004 -0.00003 1.92076 A88 1.92366 0.00001 0.00001 0.00001 0.00002 1.92368 A89 1.88758 0.00000 0.00000 0.00000 0.00000 1.88758 A90 1.89742 0.00000 -0.00001 0.00003 0.00002 1.89743 A91 1.89361 0.00000 0.00000 0.00001 0.00000 1.89362 A92 1.94279 0.00000 0.00005 -0.00008 -0.00003 1.94277 A93 1.91138 0.00000 -0.00001 0.00001 0.00000 1.91138 A94 1.94453 0.00000 -0.00004 0.00005 0.00001 1.94454 A95 1.88176 0.00000 0.00000 0.00000 0.00000 1.88176 A96 1.88831 0.00000 0.00000 0.00001 0.00001 1.88832 A97 1.89330 0.00000 0.00000 0.00001 0.00001 1.89331 A98 1.88892 -0.00001 -0.00001 -0.00005 -0.00007 1.88886 A99 1.99330 0.00002 -0.00003 0.00012 0.00009 1.99340 A100 1.90986 -0.00001 0.00002 -0.00002 0.00000 1.90985 A101 1.85337 -0.00001 -0.00001 -0.00003 -0.00005 1.85332 A102 1.87354 0.00001 0.00000 0.00003 0.00003 1.87357 A103 1.93967 0.00000 0.00004 -0.00004 -0.00001 1.93966 A104 1.94277 0.00000 0.00000 -0.00001 -0.00001 1.94276 A105 1.90528 -0.00001 0.00000 -0.00004 -0.00005 1.90524 A106 1.95598 0.00001 0.00002 0.00002 0.00004 1.95602 A107 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A108 1.89089 0.00000 -0.00002 0.00004 0.00002 1.89091 A109 1.87859 0.00000 0.00000 0.00000 0.00000 1.87858 A110 1.92488 0.00000 0.00002 -0.00003 -0.00001 1.92486 A111 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A112 1.93110 -0.00001 -0.00002 0.00001 -0.00001 1.93108 A113 1.89329 0.00000 -0.00001 0.00001 0.00001 1.89330 A114 1.89465 0.00000 -0.00001 0.00001 0.00000 1.89465 A115 1.89280 0.00001 0.00001 0.00001 0.00002 1.89282 A116 2.12302 -0.00002 -0.00005 0.00003 -0.00002 2.12301 A117 2.06290 0.00000 0.00004 -0.00006 -0.00003 2.06288 A118 2.08899 0.00002 0.00001 0.00003 0.00005 2.08903 A119 2.07653 -0.00001 0.00000 -0.00002 -0.00002 2.07650 A120 2.16341 -0.00005 -0.00002 -0.00009 -0.00011 2.16330 A121 2.04302 0.00006 0.00002 0.00012 0.00013 2.04316 A122 2.07886 0.00001 0.00000 0.00002 0.00002 2.07889 A123 2.11887 -0.00001 0.00000 0.00000 0.00000 2.11887 A124 2.08545 0.00000 0.00000 -0.00002 -0.00002 2.08543 A125 2.10010 0.00000 0.00000 -0.00001 -0.00002 2.10008 A126 2.08448 0.00000 0.00000 0.00001 0.00001 2.08449 A127 2.09847 0.00000 0.00000 0.00001 0.00000 2.09847 A128 2.07926 0.00001 0.00000 0.00004 0.00004 2.07930 A129 2.11776 -0.00001 0.00000 -0.00002 -0.00002 2.11773 A130 2.08617 0.00000 0.00000 -0.00001 -0.00001 2.08615 A131 2.07707 0.00000 -0.00001 0.00001 0.00000 2.07707 A132 2.13155 0.00001 0.00001 0.00001 0.00002 2.13157 A133 2.07241 -0.00001 0.00000 0.00000 0.00000 2.07241 A134 1.89936 -0.00001 -0.00002 -0.00005 -0.00006 1.89930 A135 1.97077 0.00001 0.00002 0.00007 0.00009 1.97086 A136 1.93536 0.00001 0.00003 -0.00001 0.00002 1.93538 A137 1.84655 0.00000 -0.00003 0.00000 -0.00003 1.84652 A138 1.88479 0.00000 -0.00002 -0.00001 -0.00003 1.88476 A139 1.92285 -0.00001 0.00002 -0.00001 0.00001 1.92286 A140 1.93665 0.00000 0.00000 0.00000 0.00001 1.93666 A141 1.90682 0.00000 0.00001 -0.00003 -0.00002 1.90680 A142 1.94791 0.00001 0.00000 0.00003 0.00003 1.94794 A143 1.89445 0.00000 -0.00002 0.00003 0.00001 1.89446 A144 1.88926 0.00000 0.00000 0.00000 0.00000 1.88926 A145 1.88735 -0.00001 0.00000 -0.00003 -0.00003 1.88732 A146 1.92134 -0.00001 0.00000 -0.00004 -0.00004 1.92129 A147 1.92623 0.00000 -0.00001 0.00003 0.00002 1.92625 A148 1.94544 0.00000 0.00001 0.00001 0.00002 1.94545 A149 1.89472 0.00000 0.00000 0.00000 0.00000 1.89472 A150 1.88345 0.00000 0.00000 0.00003 0.00003 1.88349 A151 1.89131 0.00000 0.00001 -0.00003 -0.00002 1.89128 A152 1.89299 0.00001 0.00001 -0.00002 0.00000 1.89299 A153 2.01041 -0.00003 -0.00003 -0.00003 -0.00006 2.01035 A154 1.90302 0.00002 0.00004 -0.00003 0.00001 1.90303 A155 1.85729 0.00001 -0.00001 0.00003 0.00002 1.85731 A156 1.88522 -0.00001 0.00000 -0.00001 -0.00001 1.88521 A157 1.91084 0.00001 -0.00001 0.00006 0.00005 1.91089 A158 1.95474 -0.00001 0.00000 -0.00005 -0.00005 1.95468 A159 1.90364 0.00000 0.00002 -0.00001 0.00001 1.90364 A160 1.94877 0.00000 0.00001 0.00000 0.00001 1.94878 A161 1.88987 0.00000 -0.00001 0.00002 0.00001 1.88988 A162 1.88960 0.00000 -0.00001 0.00002 0.00001 1.88961 A163 1.87466 0.00000 -0.00001 0.00003 0.00002 1.87468 A164 1.91552 0.00000 0.00000 -0.00001 -0.00001 1.91552 A165 1.92894 0.00000 -0.00002 0.00003 0.00001 1.92894 A166 1.93838 0.00000 0.00002 -0.00004 -0.00002 1.93835 A167 1.89273 0.00000 0.00000 0.00001 0.00001 1.89274 A168 1.89281 0.00000 -0.00001 0.00003 0.00002 1.89283 A169 1.89446 0.00000 0.00001 -0.00002 -0.00001 1.89445 A170 2.19374 0.00008 0.00007 -0.00002 0.00005 2.19379 A171 2.01300 -0.00006 -0.00005 0.00002 -0.00003 2.01296 A172 2.07589 -0.00001 -0.00001 0.00001 0.00000 2.07588 A173 2.07727 -0.00001 0.00000 -0.00002 -0.00002 2.07725 A174 2.17235 0.00006 0.00004 0.00003 0.00008 2.17243 A175 2.03356 -0.00005 -0.00004 -0.00001 -0.00005 2.03350 A176 2.07147 -0.00001 -0.00002 0.00003 0.00001 2.07148 A177 2.12337 0.00001 0.00001 0.00001 0.00001 2.12338 A178 2.08831 0.00000 0.00001 -0.00003 -0.00002 2.08829 A179 2.10057 0.00000 0.00002 -0.00002 -0.00001 2.10056 A180 2.08434 0.00000 -0.00001 0.00002 0.00001 2.08435 A181 2.09821 0.00000 0.00000 0.00000 0.00000 2.09820 A182 2.08184 0.00001 0.00002 -0.00001 0.00001 2.08185 A183 2.11948 -0.00001 0.00000 -0.00001 -0.00002 2.11946 A184 2.08184 0.00000 -0.00002 0.00002 0.00001 2.08184 A185 2.08420 0.00003 0.00002 0.00001 0.00003 2.08423 A186 2.13527 -0.00002 0.00004 -0.00011 -0.00007 2.13520 A187 2.06159 -0.00001 -0.00006 0.00009 0.00003 2.06162 A188 1.89402 0.00000 0.00002 -0.00001 0.00001 1.89404 A189 1.93977 -0.00001 0.00001 -0.00001 0.00000 1.93977 A190 1.96252 0.00000 -0.00002 -0.00002 -0.00004 1.96248 A191 1.87589 0.00000 0.00002 -0.00001 0.00001 1.87590 A192 1.87810 0.00000 -0.00001 0.00003 0.00002 1.87813 A193 1.91040 0.00000 -0.00002 0.00003 0.00000 1.91040 A194 1.93974 0.00000 0.00004 -0.00008 -0.00004 1.93971 A195 1.92072 0.00001 0.00001 -0.00001 0.00001 1.92073 A196 1.92368 0.00000 0.00000 -0.00001 -0.00001 1.92367 A197 1.88759 0.00000 -0.00001 0.00002 0.00001 1.88760 A198 1.89744 0.00000 -0.00003 0.00005 0.00003 1.89747 A199 1.89362 0.00000 -0.00002 0.00003 0.00001 1.89362 A200 1.94282 0.00000 -0.00001 -0.00002 -0.00003 1.94279 A201 1.91134 0.00000 -0.00002 0.00003 0.00002 1.91136 A202 1.94453 0.00000 0.00002 -0.00004 -0.00001 1.94451 A203 1.88176 0.00000 0.00000 0.00001 0.00001 1.88177 A204 1.88832 0.00000 0.00001 -0.00002 -0.00001 1.88831 A205 1.89331 0.00000 -0.00001 0.00003 0.00002 1.89334 A206 1.88880 0.00000 0.00002 -0.00002 0.00001 1.88880 A207 1.99344 -0.00002 -0.00005 0.00002 -0.00003 1.99341 A208 1.90985 0.00001 0.00001 -0.00001 0.00000 1.90985 A209 1.85323 0.00001 0.00008 -0.00005 0.00003 1.85325 A210 1.87355 -0.00001 -0.00004 0.00008 0.00004 1.87359 A211 1.93979 0.00000 -0.00001 -0.00003 -0.00004 1.93975 A212 1.94273 0.00000 0.00003 -0.00003 0.00000 1.94272 A213 1.90518 0.00000 0.00003 -0.00004 -0.00001 1.90517 A214 1.95614 -0.00001 -0.00004 0.00002 -0.00002 1.95612 A215 1.88807 0.00000 -0.00001 0.00002 0.00001 1.88809 A216 1.89089 0.00000 -0.00001 0.00000 0.00000 1.89088 A217 1.87856 0.00001 0.00000 0.00002 0.00002 1.87858 A218 1.92495 -0.00001 0.00003 -0.00010 -0.00007 1.92488 A219 1.92624 0.00000 -0.00003 0.00002 0.00000 1.92624 A220 1.93098 0.00001 -0.00003 0.00009 0.00007 1.93104 A221 1.89327 0.00000 0.00001 0.00000 0.00001 1.89328 A222 1.89459 0.00000 -0.00001 0.00003 0.00002 1.89462 A223 1.89288 0.00000 0.00002 -0.00005 -0.00002 1.89285 D1 -2.75598 0.00002 0.00001 0.00021 0.00022 -2.75576 D2 1.79266 0.00000 0.00004 0.00010 0.00014 1.79280 D3 -2.75570 0.00000 -0.00011 -0.00011 -0.00022 -2.75592 D4 1.79294 -0.00003 -0.00016 -0.00011 -0.00027 1.79267 D5 0.84322 0.00002 0.00009 0.00031 0.00040 0.84361 D6 -2.43660 0.00003 0.00012 0.00021 0.00033 -2.43626 D7 2.16899 0.00000 -0.00005 0.00040 0.00035 2.16934 D8 -1.11083 0.00000 -0.00001 0.00030 0.00029 -1.11054 D9 1.31344 -0.00002 0.00000 -0.00016 -0.00016 1.31328 D10 -1.79192 -0.00002 0.00000 -0.00005 -0.00005 -1.79197 D11 -0.56478 0.00000 0.00006 -0.00024 -0.00018 -0.56496 D12 2.61304 0.00000 0.00006 -0.00013 -0.00007 2.61297 D13 0.84358 -0.00001 0.00010 -0.00036 -0.00026 0.84332 D14 -2.43632 -0.00001 0.00011 -0.00034 -0.00023 -2.43656 D15 2.16938 0.00002 0.00007 -0.00018 -0.00011 2.16927 D16 -1.11052 0.00002 0.00008 -0.00016 -0.00008 -1.11060 D17 1.31305 0.00002 0.00008 0.00010 0.00017 1.31322 D18 -1.79188 0.00001 -0.00010 -0.00020 -0.00030 -1.79218 D19 -0.56523 0.00002 0.00015 -0.00010 0.00006 -0.56518 D20 2.61302 0.00000 -0.00003 -0.00039 -0.00042 2.61261 D21 3.07911 0.00001 0.00003 0.00005 0.00008 3.07919 D22 -0.08593 0.00001 0.00002 -0.00003 0.00000 -0.08593 D23 0.07778 0.00000 -0.00001 0.00014 0.00013 0.07791 D24 -3.08726 0.00000 -0.00002 0.00006 0.00005 -3.08721 D25 -3.07239 -0.00001 -0.00004 -0.00004 -0.00008 -3.07247 D26 -0.00179 -0.00001 -0.00009 -0.00009 -0.00019 -0.00198 D27 -0.06625 0.00000 0.00000 -0.00015 -0.00015 -0.06639 D28 3.00436 -0.00001 -0.00006 -0.00020 -0.00025 3.00410 D29 3.11007 0.00000 -0.00002 -0.00004 -0.00006 3.11001 D30 -0.03473 0.00000 0.00001 -0.00004 -0.00003 -0.03476 D31 -0.00969 0.00000 -0.00001 0.00003 0.00002 -0.00967 D32 3.12870 0.00000 0.00001 0.00003 0.00004 3.12875 D33 0.24532 0.00000 -0.00012 0.00013 0.00001 0.24532 D34 2.29017 -0.00001 -0.00015 0.00008 -0.00008 2.29009 D35 -1.82543 0.00000 -0.00010 0.00013 0.00002 -1.82541 D36 -2.91931 0.00000 -0.00013 0.00006 -0.00008 -2.91938 D37 -0.87445 -0.00001 -0.00016 0.00000 -0.00016 -0.87461 D38 1.29313 0.00000 -0.00011 0.00005 -0.00006 1.29307 D39 3.13883 0.00000 0.00004 -0.00005 -0.00001 3.13882 D40 -0.02036 0.00000 0.00000 -0.00005 -0.00005 -0.02041 D41 -0.00598 0.00000 0.00006 -0.00005 0.00002 -0.00596 D42 3.11802 0.00000 0.00002 -0.00005 -0.00003 3.11799 D43 -3.11091 0.00000 0.00006 0.00000 0.00006 -3.11085 D44 0.03244 0.00000 -0.00001 0.00004 0.00004 0.03247 D45 0.01311 0.00000 0.00002 -0.00001 0.00001 0.01312 D46 -3.12673 0.00000 -0.00005 0.00004 -0.00001 -3.12674 D47 0.01096 0.00000 0.00001 0.00006 0.00006 0.01103 D48 -3.06206 0.00000 0.00006 0.00010 0.00015 -3.06191 D49 -3.12887 0.00000 -0.00006 0.00011 0.00004 -3.12883 D50 0.08129 0.00000 -0.00001 0.00014 0.00013 0.08142 D51 0.59740 0.00000 -0.00007 -0.00008 -0.00015 0.59725 D52 2.67595 0.00000 -0.00008 -0.00003 -0.00012 2.67583 D53 -1.45149 -0.00001 -0.00010 -0.00012 -0.00022 -1.45171 D54 -2.61501 0.00000 -0.00012 -0.00013 -0.00025 -2.61526 D55 -0.53646 0.00000 -0.00014 -0.00008 -0.00022 -0.53667 D56 1.61929 -0.00001 -0.00015 -0.00017 -0.00032 1.61897 D57 -0.94614 0.00000 0.00003 -0.00024 -0.00021 -0.94635 D58 -3.03438 0.00000 0.00008 -0.00027 -0.00019 -3.03457 D59 1.16258 0.00000 0.00002 -0.00020 -0.00017 1.16241 D60 1.12952 0.00000 0.00002 -0.00026 -0.00024 1.12927 D61 -0.95872 0.00000 0.00007 -0.00029 -0.00022 -0.95895 D62 -3.04495 0.00000 0.00001 -0.00022 -0.00021 -3.04515 D63 -3.12066 0.00000 0.00000 -0.00030 -0.00030 -3.12096 D64 1.07429 0.00000 0.00005 -0.00033 -0.00028 1.07400 D65 -1.01194 0.00000 -0.00001 -0.00026 -0.00027 -1.01220 D66 -1.12476 -0.00001 0.00006 -0.00016 -0.00010 -1.12486 D67 3.06729 -0.00001 0.00006 -0.00015 -0.00009 3.06720 D68 0.96470 -0.00001 0.00009 -0.00019 -0.00010 0.96460 D69 3.07893 0.00000 0.00006 -0.00013 -0.00007 3.07886 D70 0.98780 0.00000 0.00006 -0.00012 -0.00006 0.98774 D71 -1.11479 0.00000 0.00009 -0.00016 -0.00007 -1.11487 D72 1.06989 0.00001 0.00007 -0.00002 0.00006 1.06995 D73 -1.02125 0.00001 0.00007 -0.00001 0.00006 -1.02118 D74 -3.12384 0.00001 0.00010 -0.00004 0.00005 -3.12378 D75 -0.91850 0.00000 -0.00001 -0.00023 -0.00024 -0.91874 D76 -3.01018 0.00000 0.00000 -0.00025 -0.00025 -3.01043 D77 1.20393 0.00000 0.00001 -0.00029 -0.00028 1.20365 D78 1.17968 0.00000 -0.00001 -0.00016 -0.00017 1.17951 D79 -0.91200 0.00000 0.00000 -0.00018 -0.00018 -0.91218 D80 -2.98107 0.00000 0.00001 -0.00022 -0.00021 -2.98129 D81 -3.07012 0.00000 -0.00003 -0.00011 -0.00013 -3.07025 D82 1.12139 0.00000 -0.00001 -0.00013 -0.00014 1.12124 D83 -0.94769 0.00000 -0.00001 -0.00017 -0.00017 -0.94786 D84 -1.10575 0.00001 -0.00009 0.00015 0.00006 -1.10569 D85 3.09075 0.00001 -0.00008 0.00012 0.00004 3.09080 D86 0.98706 0.00001 -0.00009 0.00014 0.00006 0.98711 D87 3.12368 -0.00001 -0.00013 0.00009 -0.00004 3.12364 D88 1.03700 -0.00001 -0.00012 0.00006 -0.00006 1.03694 D89 -1.06669 -0.00001 -0.00012 0.00008 -0.00004 -1.06674 D90 1.10802 -0.00001 -0.00010 0.00002 -0.00008 1.10794 D91 -0.97866 -0.00001 -0.00009 -0.00001 -0.00009 -0.97876 D92 -3.08236 -0.00001 -0.00009 0.00001 -0.00008 -3.08244 D93 3.11317 -0.00001 -0.00006 -0.00009 -0.00015 3.11302 D94 -0.02427 -0.00001 -0.00009 -0.00014 -0.00023 -0.02450 D95 -0.06584 -0.00001 -0.00005 -0.00021 -0.00026 -0.06611 D96 3.07990 -0.00001 -0.00009 -0.00026 -0.00035 3.07955 D97 -3.12250 0.00000 0.00008 0.00004 0.00012 -3.12238 D98 -0.05242 0.00000 0.00014 0.00008 0.00022 -0.05220 D99 0.05272 0.00000 0.00007 0.00015 0.00023 0.05294 D100 3.12279 0.00000 0.00014 0.00019 0.00033 3.12312 D101 -3.11528 0.00000 -0.00002 0.00009 0.00007 -3.11521 D102 0.03508 0.00000 0.00000 0.00014 0.00014 0.03521 D103 0.02249 0.00000 0.00001 0.00014 0.00014 0.02264 D104 -3.11033 0.00001 0.00002 0.00019 0.00021 -3.11012 D105 -0.12826 -0.00001 -0.00012 -0.00008 -0.00020 -0.12846 D106 1.93094 -0.00001 -0.00015 -0.00008 -0.00023 1.93071 D107 -2.20382 0.00000 -0.00006 -0.00008 -0.00014 -2.20396 D108 3.01738 -0.00001 -0.00015 -0.00012 -0.00028 3.01710 D109 -1.20660 -0.00002 -0.00018 -0.00013 -0.00030 -1.20691 D110 0.94182 0.00000 -0.00009 -0.00013 -0.00022 0.94160 D111 3.13927 0.00000 -0.00001 0.00000 -0.00001 3.13926 D112 0.01020 0.00000 0.00005 -0.00002 0.00003 0.01023 D113 0.00653 0.00000 0.00001 0.00005 0.00006 0.00659 D114 -3.12254 0.00000 0.00007 0.00004 0.00010 -3.12244 D115 3.12599 0.00000 -0.00001 -0.00010 -0.00011 3.12588 D116 -0.02420 0.00000 -0.00003 -0.00004 -0.00007 -0.02427 D117 -0.00310 0.00000 0.00005 -0.00012 -0.00007 -0.00317 D118 3.12990 0.00000 0.00003 -0.00006 -0.00003 3.12987 D119 -0.00777 0.00000 -0.00003 -0.00003 -0.00006 -0.00783 D120 -3.08086 0.00000 -0.00009 -0.00006 -0.00015 -3.08101 D121 3.12523 0.00000 -0.00005 0.00003 -0.00002 3.12521 D122 0.05214 0.00000 -0.00011 0.00000 -0.00011 0.05203 D123 0.44511 0.00000 -0.00015 0.00004 -0.00011 0.44500 D124 2.50510 0.00000 -0.00020 0.00003 -0.00016 2.50494 D125 -1.59132 0.00000 -0.00015 0.00005 -0.00010 -1.59142 D126 -2.76711 0.00000 -0.00009 0.00007 -0.00001 -2.76713 D127 -0.70712 0.00000 -0.00013 0.00007 -0.00006 -0.70719 D128 1.47965 0.00000 -0.00009 0.00008 0.00000 1.47964 D129 -1.00006 0.00000 0.00019 -0.00046 -0.00027 -1.00033 D130 -3.09062 0.00001 0.00018 -0.00043 -0.00024 -3.09086 D131 1.10472 0.00000 0.00018 -0.00042 -0.00024 1.10448 D132 1.07012 0.00000 0.00014 -0.00044 -0.00031 1.06981 D133 -1.02044 0.00000 0.00013 -0.00041 -0.00028 -1.02072 D134 -3.10828 0.00000 0.00012 -0.00040 -0.00028 -3.10856 D135 3.10509 -0.00001 0.00012 -0.00047 -0.00035 3.10474 D136 1.01453 0.00000 0.00011 -0.00044 -0.00033 1.01421 D137 -1.07331 0.00000 0.00010 -0.00043 -0.00032 -1.07364 D138 -1.15864 0.00000 0.00039 -0.00076 -0.00037 -1.15902 D139 3.04541 0.00000 0.00036 -0.00072 -0.00036 3.04506 D140 0.95082 0.00000 0.00039 -0.00077 -0.00037 0.95044 D141 3.03967 0.00000 0.00045 -0.00076 -0.00031 3.03936 D142 0.96054 0.00000 0.00042 -0.00072 -0.00029 0.96025 D143 -1.13406 0.00000 0.00045 -0.00076 -0.00031 -1.13437 D144 1.00612 0.00000 0.00043 -0.00071 -0.00027 1.00585 D145 -1.07301 0.00000 0.00041 -0.00066 -0.00026 -1.07326 D146 3.11558 0.00000 0.00044 -0.00071 -0.00027 3.11531 D147 -0.91976 0.00000 0.00011 -0.00008 0.00003 -0.91973 D148 -3.00278 0.00000 0.00010 -0.00004 0.00006 -3.00272 D149 1.20097 0.00000 0.00010 -0.00002 0.00007 1.20104 D150 1.16042 0.00000 0.00007 -0.00010 -0.00003 1.16039 D151 -0.92259 0.00000 0.00006 -0.00006 0.00000 -0.92260 D152 -3.00203 0.00000 0.00005 -0.00004 0.00001 -3.00202 D153 -3.09070 0.00000 0.00007 -0.00011 -0.00003 -3.09074 D154 1.10947 0.00000 0.00007 -0.00007 0.00000 1.10946 D155 -0.96997 0.00000 0.00006 -0.00005 0.00001 -0.96996 D156 -1.08867 -0.00001 -0.00013 0.00027 0.00015 -1.08852 D157 3.10286 -0.00001 -0.00013 0.00028 0.00015 3.10301 D158 1.00781 -0.00001 -0.00014 0.00027 0.00013 1.00794 D159 -3.13480 0.00000 -0.00012 0.00034 0.00022 -3.13458 D160 1.05673 0.00000 -0.00012 0.00034 0.00022 1.05695 D161 -1.03831 0.00000 -0.00013 0.00033 0.00020 -1.03811 D162 1.12874 0.00001 -0.00012 0.00038 0.00026 1.12901 D163 -0.96291 0.00001 -0.00013 0.00039 0.00026 -0.96264 D164 -3.05795 0.00001 -0.00013 0.00038 0.00025 -3.05771 D165 3.07911 0.00001 0.00001 -0.00005 -0.00004 3.07907 D166 -0.08599 0.00000 -0.00006 -0.00008 -0.00015 -0.08614 D167 0.07785 0.00000 0.00000 -0.00006 -0.00006 0.07779 D168 -3.08725 0.00000 -0.00007 -0.00009 -0.00017 -3.08742 D169 -3.07247 0.00000 0.00000 0.00013 0.00013 -3.07234 D170 -0.00225 0.00001 0.00007 0.00030 0.00037 -0.00187 D171 -0.06641 0.00000 0.00000 0.00015 0.00015 -0.06626 D172 3.00382 0.00001 0.00007 0.00032 0.00039 3.00421 D173 3.11011 0.00000 -0.00006 0.00002 -0.00004 3.11006 D174 -0.03465 0.00000 -0.00001 -0.00006 -0.00007 -0.03472 D175 -0.00959 0.00000 0.00001 0.00005 0.00006 -0.00953 D176 3.12884 0.00000 0.00006 -0.00002 0.00004 3.12887 D177 0.24527 0.00000 0.00002 0.00023 0.00025 0.24552 D178 2.29006 0.00001 -0.00002 0.00024 0.00022 2.29028 D179 -1.82546 0.00001 0.00005 0.00027 0.00032 -1.82514 D180 -2.91941 0.00000 -0.00005 0.00019 0.00014 -2.91927 D181 -0.87462 0.00000 -0.00009 0.00021 0.00011 -0.87451 D182 1.29304 0.00000 -0.00003 0.00024 0.00021 1.29325 D183 3.13884 0.00000 0.00004 -0.00007 -0.00003 3.13881 D184 -0.02049 0.00000 0.00002 0.00008 0.00010 -0.02039 D185 -0.00593 0.00000 0.00009 -0.00014 -0.00005 -0.00598 D186 3.11792 0.00001 0.00007 0.00001 0.00008 3.11800 D187 -3.11082 0.00000 -0.00001 -0.00009 -0.00010 -3.11091 D188 0.03248 0.00000 -0.00002 0.00001 0.00000 0.03247 D189 0.01306 0.00000 -0.00003 0.00006 0.00003 0.01309 D190 -3.12684 0.00000 -0.00004 0.00016 0.00012 -3.12671 D191 0.01107 0.00000 0.00001 -0.00013 -0.00012 0.01095 D192 -3.06160 -0.00001 -0.00006 -0.00029 -0.00036 -3.06196 D193 -3.12882 0.00000 0.00000 -0.00003 -0.00003 -3.12885 D194 0.08170 -0.00001 -0.00007 -0.00019 -0.00026 0.08144 D195 0.59719 0.00000 0.00000 -0.00014 -0.00015 0.59705 D196 2.67575 -0.00001 -0.00002 -0.00014 -0.00016 2.67559 D197 -1.45169 -0.00001 -0.00003 -0.00011 -0.00013 -1.45182 D198 -2.61559 0.00001 0.00007 0.00003 0.00010 -2.61549 D199 -0.53703 0.00000 0.00005 0.00003 0.00008 -0.53694 D200 1.61872 0.00001 0.00004 0.00006 0.00011 1.61883 D201 -0.94686 0.00001 0.00002 0.00022 0.00024 -0.94662 D202 -3.03497 0.00001 0.00003 0.00020 0.00023 -3.03474 D203 1.16189 0.00001 0.00003 0.00024 0.00026 1.16215 D204 1.12884 0.00000 -0.00002 0.00021 0.00019 1.12903 D205 -0.95927 0.00000 -0.00001 0.00019 0.00018 -0.95909 D206 -3.04560 0.00000 -0.00001 0.00023 0.00022 -3.04538 D207 -3.12136 -0.00001 -0.00006 0.00019 0.00013 -3.12123 D208 1.07371 -0.00001 -0.00004 0.00017 0.00013 1.07384 D209 -1.01261 0.00000 -0.00005 0.00021 0.00016 -1.01245 D210 -1.12523 -0.00001 0.00007 0.00011 0.00018 -1.12505 D211 3.06677 -0.00001 0.00008 0.00012 0.00019 3.06696 D212 0.96420 -0.00001 0.00007 0.00013 0.00020 0.96440 D213 3.07843 0.00000 0.00009 0.00018 0.00027 3.07870 D214 0.98724 0.00000 0.00010 0.00019 0.00028 0.98752 D215 -1.11533 0.00000 0.00009 0.00020 0.00029 -1.11504 D216 1.06948 0.00001 0.00013 0.00019 0.00032 1.06980 D217 -1.02171 0.00001 0.00014 0.00020 0.00034 -1.02137 D218 -3.12428 0.00001 0.00013 0.00021 0.00034 -3.12394 D219 -0.91862 0.00001 -0.00002 -0.00010 -0.00012 -0.91875 D220 -3.01027 0.00001 -0.00002 -0.00008 -0.00011 -3.01038 D221 1.20386 0.00000 -0.00003 -0.00011 -0.00014 1.20372 D222 1.17963 0.00000 -0.00003 -0.00012 -0.00015 1.17949 D223 -0.91201 0.00000 -0.00003 -0.00011 -0.00013 -0.91215 D224 -2.98106 -0.00001 -0.00003 -0.00013 -0.00017 -2.98123 D225 -3.07022 0.00000 -0.00004 -0.00009 -0.00013 -3.07035 D226 1.12132 0.00000 -0.00004 -0.00007 -0.00011 1.12120 D227 -0.94773 -0.00001 -0.00005 -0.00010 -0.00015 -0.94788 D228 -1.10612 0.00001 -0.00004 0.00018 0.00015 -1.10597 D229 3.09034 0.00001 -0.00002 0.00016 0.00013 3.09047 D230 0.98666 0.00001 -0.00003 0.00019 0.00016 0.98681 D231 3.12328 0.00000 -0.00007 0.00023 0.00015 3.12343 D232 1.03655 0.00000 -0.00006 0.00020 0.00014 1.03669 D233 -1.06713 0.00000 -0.00007 0.00023 0.00016 -1.06697 D234 1.10770 -0.00001 -0.00006 0.00016 0.00011 1.10780 D235 -0.97903 -0.00001 -0.00004 0.00014 0.00009 -0.97894 D236 -3.08271 -0.00001 -0.00005 0.00016 0.00012 -3.08260 D237 3.11337 0.00000 -0.00019 -0.00019 -0.00038 3.11299 D238 -0.02421 0.00000 -0.00017 -0.00010 -0.00026 -0.02447 D239 -0.06609 0.00001 -0.00001 0.00012 0.00011 -0.06598 D240 3.07952 0.00002 0.00002 0.00021 0.00023 3.07975 D241 -3.12236 0.00000 0.00018 -0.00001 0.00016 -3.12219 D242 -0.05219 0.00000 0.00019 -0.00010 0.00008 -0.05211 D243 0.05326 -0.00001 0.00001 -0.00029 -0.00028 0.05298 D244 3.12343 -0.00001 0.00002 -0.00038 -0.00036 3.12307 D245 -3.11544 0.00000 -0.00002 0.00013 0.00012 -3.11532 D246 0.03493 0.00000 0.00000 0.00009 0.00009 0.03502 D247 0.02245 -0.00001 -0.00004 0.00005 0.00001 0.02246 D248 -3.11037 -0.00001 -0.00002 0.00001 -0.00001 -3.11038 D249 -0.12855 0.00000 0.00015 -0.00001 0.00014 -0.12840 D250 1.93061 0.00000 0.00020 -0.00004 0.00016 1.93077 D251 -2.20402 -0.00001 0.00016 -0.00003 0.00013 -2.20389 D252 3.01697 0.00000 0.00018 0.00008 0.00025 3.01723 D253 -1.20706 0.00001 0.00022 0.00005 0.00027 -1.20679 D254 0.94150 0.00000 0.00018 0.00006 0.00024 0.94174 D255 3.13936 0.00000 0.00001 -0.00002 -0.00001 3.13935 D256 0.01044 -0.00001 0.00001 -0.00014 -0.00013 0.01031 D257 0.00663 0.00000 0.00002 -0.00006 -0.00004 0.00660 D258 -3.12229 -0.00001 0.00002 -0.00018 -0.00016 -3.12244 D259 3.12596 0.00000 0.00005 -0.00004 0.00001 3.12597 D260 -0.02413 0.00000 0.00000 -0.00004 -0.00004 -0.02417 D261 -0.00298 0.00000 0.00005 -0.00016 -0.00011 -0.00309 D262 3.13012 0.00000 0.00000 -0.00016 -0.00016 3.12996 D263 -0.00823 0.00001 0.00000 0.00025 0.00025 -0.00799 D264 -3.08141 0.00001 -0.00002 0.00035 0.00033 -3.08108 D265 3.12486 0.00000 -0.00006 0.00025 0.00019 3.12506 D266 0.05169 0.00001 -0.00007 0.00034 0.00027 0.05196 D267 0.44496 0.00000 -0.00001 0.00016 0.00015 0.44511 D268 2.50476 0.00000 0.00007 0.00009 0.00017 2.50493 D269 -1.59139 0.00000 0.00002 0.00007 0.00009 -1.59130 D270 -2.76718 0.00000 0.00001 0.00006 0.00007 -2.76711 D271 -0.70737 0.00000 0.00009 0.00000 0.00009 -0.70729 D272 1.47965 0.00000 0.00004 -0.00003 0.00001 1.47967 D273 -1.00050 0.00000 -0.00004 0.00022 0.00017 -1.00033 D274 -3.09104 0.00000 -0.00006 0.00025 0.00019 -3.09085 D275 1.10433 0.00000 -0.00005 0.00023 0.00018 1.10451 D276 1.06960 0.00000 0.00001 0.00019 0.00020 1.06979 D277 -1.02094 0.00000 -0.00002 0.00023 0.00021 -1.02073 D278 -3.10876 0.00000 0.00000 0.00020 0.00020 -3.10855 D279 3.10448 0.00000 0.00000 0.00023 0.00023 3.10471 D280 1.01395 0.00000 -0.00002 0.00027 0.00024 1.01419 D281 -1.07387 0.00000 -0.00001 0.00024 0.00024 -1.07363 D282 -1.15891 0.00000 -0.00001 -0.00006 -0.00006 -1.15897 D283 3.04515 0.00001 0.00001 -0.00008 -0.00007 3.04508 D284 0.95057 0.00000 0.00002 -0.00012 -0.00010 0.95047 D285 3.03950 0.00000 -0.00002 -0.00005 -0.00007 3.03943 D286 0.96038 0.00000 0.00000 -0.00008 -0.00008 0.96030 D287 -1.13420 0.00000 0.00001 -0.00012 -0.00011 -1.13431 D288 1.00602 -0.00001 -0.00003 -0.00007 -0.00010 1.00592 D289 -1.07311 0.00000 -0.00001 -0.00010 -0.00010 -1.07321 D290 3.11550 -0.00001 0.00000 -0.00014 -0.00014 3.11536 D291 -0.91960 0.00000 -0.00016 0.00012 -0.00003 -0.91964 D292 -3.00253 0.00000 -0.00018 0.00014 -0.00005 -3.00258 D293 1.20121 0.00000 -0.00018 0.00012 -0.00006 1.20116 D294 1.16041 0.00000 -0.00011 0.00008 -0.00003 1.16038 D295 -0.92252 0.00000 -0.00013 0.00009 -0.00004 -0.92256 D296 -3.00197 0.00000 -0.00013 0.00008 -0.00005 -3.00201 D297 -3.09073 0.00000 -0.00012 0.00014 0.00002 -3.09071 D298 1.10952 0.00000 -0.00014 0.00015 0.00001 1.10953 D299 -0.96992 0.00000 -0.00014 0.00014 0.00000 -0.96992 D300 -1.08844 0.00001 0.00012 -0.00021 -0.00009 -1.08853 D301 3.10304 0.00001 0.00011 -0.00016 -0.00005 3.10299 D302 1.00795 0.00001 0.00011 -0.00018 -0.00006 1.00789 D303 -3.13441 0.00000 0.00011 -0.00023 -0.00012 -3.13453 D304 1.05707 0.00000 0.00010 -0.00019 -0.00009 1.05698 D305 -1.03802 0.00000 0.00011 -0.00020 -0.00010 -1.03811 D306 1.12924 -0.00001 0.00005 -0.00021 -0.00016 1.12908 D307 -0.96246 -0.00001 0.00003 -0.00016 -0.00012 -0.96259 D308 -3.05755 -0.00001 0.00004 -0.00018 -0.00013 -3.05769 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.003119 0.001800 NO RMS Displacement 0.000602 0.001200 YES Predicted change in Energy=-1.477474D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Thu Mar 9 01:58:33 2017, MaxMem= 2147483648 cpu: 116.2 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.24D-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 -0.000162 0.000363 -1.099815 2 33 0 -1.865393 -0.129829 0.871086 3 33 0 1.865254 0.129729 0.870936 4 6 0 -3.566651 -0.955449 0.196031 5 6 0 -3.563537 -2.163523 -0.547687 6 6 0 -4.790380 -2.731782 -0.927496 7 1 0 -4.790172 -3.642439 -1.523438 8 6 0 -6.000861 -2.157753 -0.555165 9 1 0 -6.942146 -2.611865 -0.861616 10 6 0 -6.000027 -1.007400 0.231873 11 1 0 -6.949307 -0.579045 0.544314 12 6 0 -4.803204 -0.394114 0.624549 13 6 0 -2.293572 -2.886311 -0.996747 14 1 0 -1.440128 -2.473376 -0.449815 15 6 0 -2.312594 -4.392759 -0.669719 16 1 0 -2.511238 -4.560619 0.395945 17 1 0 -1.336161 -4.828702 -0.915620 18 1 0 -3.079317 -4.922728 -1.249946 19 6 0 -2.042447 -2.672362 -2.503556 20 1 0 -2.850230 -3.132408 -3.089719 21 1 0 -1.089372 -3.131012 -2.801312 22 1 0 -2.006773 -1.605607 -2.757209 23 6 0 -4.867473 0.804114 1.575298 24 1 0 -4.017156 1.461477 1.362943 25 6 0 -6.132171 1.673705 1.448904 26 1 0 -6.308610 1.994445 0.414780 27 1 0 -6.015140 2.569760 2.072173 28 1 0 -7.026356 1.142326 1.801825 29 6 0 -4.731122 0.301032 3.030294 30 1 0 -5.581818 -0.348213 3.279940 31 1 0 -4.722164 1.147507 3.731400 32 1 0 -3.806101 -0.272252 3.163972 33 6 0 -1.870801 1.771463 0.115952 34 6 0 -2.435132 2.170617 -1.136868 35 6 0 -2.390600 3.526877 -1.503561 36 1 0 -2.843516 3.828328 -2.446141 37 6 0 -1.777390 4.479102 -0.700615 38 1 0 -1.753402 5.524032 -1.006553 39 6 0 -1.178197 4.083827 0.495568 40 1 0 -0.685896 4.829000 1.115264 41 6 0 -1.205837 2.751595 0.919746 42 6 0 -3.101579 1.218289 -2.127278 43 1 0 -2.952437 0.194571 -1.778087 44 6 0 -4.620810 1.465877 -2.199935 45 1 0 -5.084207 1.362306 -1.216429 46 1 0 -5.088785 0.738882 -2.876820 47 1 0 -4.823115 2.476913 -2.580360 48 6 0 -2.495338 1.321723 -3.543336 49 1 0 -2.703098 2.300192 -3.995841 50 1 0 -2.938503 0.551789 -4.189312 51 1 0 -1.407577 1.176623 -3.525126 52 6 0 -0.596793 2.416304 2.279763 53 1 0 -0.351211 1.350045 2.291229 54 6 0 0.713904 3.161601 2.585154 55 1 0 1.442818 3.033240 1.776717 56 1 0 1.151104 2.758385 3.507620 57 1 0 0.551411 4.237294 2.736447 58 6 0 -1.644834 2.658721 3.384958 59 1 0 -1.932660 3.719164 3.411211 60 1 0 -1.235184 2.384572 4.367208 61 1 0 -2.543519 2.057736 3.203853 62 6 0 3.566612 0.955325 0.196142 63 6 0 3.563675 2.163466 -0.547481 64 6 0 4.790611 2.731744 -0.926957 65 1 0 4.790565 3.642478 -1.522780 66 6 0 6.001001 2.157653 -0.554444 67 1 0 6.942357 2.611782 -0.860653 68 6 0 5.999983 1.007191 0.232441 69 1 0 6.949195 0.578758 0.544975 70 6 0 4.803070 0.393864 0.624772 71 6 0 2.293804 2.886220 -0.996851 72 1 0 1.440239 2.473354 -0.450074 73 6 0 2.312720 4.392684 -0.669952 74 1 0 2.510869 4.560525 0.395809 75 1 0 1.336388 4.828621 -0.916257 76 1 0 3.079699 4.922650 -1.249833 77 6 0 2.043015 2.672010 -2.503687 78 1 0 2.850800 3.132099 -3.089820 79 1 0 1.089894 3.130409 -2.801678 80 1 0 2.007606 1.605190 -2.757123 81 6 0 4.867100 -0.804536 1.575324 82 1 0 4.016681 -1.461684 1.362829 83 6 0 6.131566 -1.674436 1.448879 84 1 0 6.307940 -1.995086 0.414719 85 1 0 6.014219 -2.570549 2.071998 86 1 0 7.025893 -1.143404 1.801959 87 6 0 4.730665 -0.301656 3.030380 88 1 0 5.581546 0.347227 3.280343 89 1 0 4.721203 -1.148245 3.731340 90 1 0 3.805836 0.271967 3.163906 91 6 0 1.870744 -1.771430 0.115471 92 6 0 2.435009 -2.170278 -1.137475 93 6 0 2.390617 -3.526465 -1.504428 94 1 0 2.843385 -3.827686 -2.447151 95 6 0 1.777795 -4.478961 -0.701506 96 1 0 1.753986 -5.523845 -1.007618 97 6 0 1.178782 -4.084012 0.494868 98 1 0 0.686856 -4.829412 1.114596 99 6 0 1.206115 -2.751814 0.919213 100 6 0 3.101310 -1.217651 -2.127689 101 1 0 2.952139 -0.194047 -1.778175 102 6 0 4.620546 -1.465130 -2.200585 103 1 0 5.084031 -1.361802 -1.217086 104 1 0 5.088373 -0.737896 -2.877317 105 1 0 4.822857 -2.476036 -2.581344 106 6 0 2.494940 -1.320690 -3.543721 107 1 0 2.702640 -2.299028 -3.996538 108 1 0 2.938046 -0.550563 -4.189505 109 1 0 1.407187 -1.175602 -3.525337 110 6 0 0.597224 -2.416837 2.279396 111 1 0 0.351347 -1.350633 2.290965 112 6 0 -0.713273 -3.162416 2.584906 113 1 0 -1.442289 -3.034136 1.776556 114 1 0 -1.150407 -2.759267 3.507434 115 1 0 -0.550654 -4.238093 2.736147 116 6 0 1.645554 -2.659053 3.384357 117 1 0 1.933709 -3.719407 3.410462 118 1 0 1.236060 -2.385120 4.366731 119 1 0 2.544033 -2.057803 3.203071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762191 0.0448406 0.0389813 Leave Link 202 at Thu Mar 9 01:58:33 2017, MaxMem= 2147483648 cpu: 0.3 (Enter /share/apps/Gaussian/g09/l301.exe) Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 1722 symmetry adapted cartesian basis functions of A symmetry. There are 1618 symmetry adapted basis functions of A symmetry. 1618 basis functions, 2572 primitive gaussians, 1722 cartesian basis functions 213 alpha electrons 213 beta electrons nuclear repulsion energy 9621.0567258464 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= -0.3533140419 Hartrees. Nuclear repulsion after empirical dispersion term = 9620.7034118045 Hartrees. Density basis read from rwf: (5D, 7F) 7214 Density fitting functions There are 7214 symmetry adapted density basis functions of A symmetry. Leave Link 301 at Thu Mar 9 01:58:33 2017, MaxMem= 2147483648 cpu: 0.5 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135794 LenP2D= 282279. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 1618 RedAO= T EigKep= 3.94D-05 NBF= 1618 NBsUse= 1618 1.00D-06 EigRej= -1.00D+00 NBFU= 1618 NBasis= 1618 NBas6D= 1722 NTT= 1309771 NTT6D= 1483503 NDBShl= 1206 NDBF= 7214 NDBF6D= 8542 NNucDB= 0 IDenFi= 2 ISolve= 0 FullAP=F BlkAPC=T NucTyp= 0 TolInv= 1.00D-06 TolIt= 1.00D-10 IR12=0. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=T KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 3 I1Cent= 6 NGrid= 0 NMat0= 1 NMatS0= 8542 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. DBF EigKep= 1.06D-06 EigRej= 9.75D-07 NDBF= 7214 NBFD= 7214 NRank= 7148 NBFDU= 7148 S*AI*S= 14.6844448615 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= 1430 1442 1455 1462 1473 MxSgAt= 119 MxSgA2= 119. Leave Link 302 at Thu Mar 9 02:08:21 2017, MaxMem= 2147483648 cpu: 3243.3 (Enter /share/apps/Gaussian/g09/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Thu Mar 9 02:08:22 2017, MaxMem= 2147483648 cpu: 2.8 (Enter /share/apps/Gaussian/g09/l401.exe) Initial guess from the checkpoint file: "dipp2as2sn.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000037 0.000018 -0.000025 Ang= -0.01 deg. Guess basis will be translated and rotated to current coordinates. Recovered 1 saved fitting vectors from chk file. JPrj=2 DoOrth=T DoCkMO=T. Leave Link 401 at Thu Mar 9 02:08:33 2017, MaxMem= 2147483648 cpu: 65.8 (Enter /share/apps/Gaussian/g09/l502.exe) Closed shell SCF: Density fitting will be used, IDenFit= 2 NucTyp= 0. Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 8942174 IEndB= 8942174 NGot= 2147483648 MDV= 2141525121 LenX= 2141525121 LenY= 2138558115 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: FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=T KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 5 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 730000000 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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= -6346.66166002546 DIIS: error= 1.02D-05 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -6346.66166002546 IErMin= 1 ErrMin= 1.02D-05 ErrMax= 1.02D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 8.53D-07 BMatP= 8.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.447 Goal= None Shift= 0.000 RMSDP=1.32D-06 MaxDP=2.05D-04 OVMax= 2.19D-04 Cycle 2 Pass 1 IDiag 1: RMSU= 1.32D-06 CP: 1.00D+00 E= -6346.66166132943 Delta-E= -0.000001303977 Rises=F Damp=F DIIS: error= 3.85D-06 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -6346.66166132943 IErMin= 2 ErrMin= 3.85D-06 ErrMax= 3.85D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.62D-08 BMatP= 8.53D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.503D-01 0.950D+00 Coeff: 0.503D-01 0.950D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=8.44D-07 MaxDP=1.43D-04 DE=-1.30D-06 OVMax= 1.88D-04 Cycle 3 Pass 1 IDiag 1: RMSU= 7.75D-07 CP: 1.00D+00 7.47D-01 E= -6346.66166107045 Delta-E= 0.000000258980 Rises=F Damp=F DIIS: error= 1.09D-05 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 2 EnMin= -6346.66166132943 IErMin= 2 ErrMin= 3.85D-06 ErrMax= 1.09D-05 0.00D+00 EMaxC= 1.00D-01 BMatC= 2.48D-07 BMatP= 3.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.116D-02 0.728D+00 0.271D+00 Coeff: 0.116D-02 0.728D+00 0.271D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=5.15D-07 MaxDP=7.36D-05 DE= 2.59D-07 OVMax= 1.20D-04 Cycle 4 Pass 1 IDiag 1: RMSU= 1.23D-07 CP: 1.00D+00 8.90D-01 4.04D-01 E= -6346.66166137111 Delta-E= -0.000000300659 Rises=F Damp=F DIIS: error= 1.42D-06 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -6346.66166137111 IErMin= 4 ErrMin= 1.42D-06 ErrMax= 1.42D-06 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.23D-09 BMatP= 3.62D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.173D-02 0.433D+00 0.177D+00 0.391D+00 Coeff: -0.173D-02 0.433D+00 0.177D+00 0.391D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=8.39D-08 MaxDP=1.46D-05 DE=-3.01D-07 OVMax= 2.63D-05 Cycle 5 Pass 1 IDiag 1: RMSU= 3.09D-08 CP: 1.00D+00 9.07D-01 3.48D-01 5.08D-01 E= -6346.66166137664 Delta-E= -0.000000005528 Rises=F Damp=F DIIS: error= 4.10D-07 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -6346.66166137664 IErMin= 5 ErrMin= 4.10D-07 ErrMax= 4.10D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 3.64D-10 BMatP= 5.23D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.111D-02 0.229D+00 0.951D-01 0.255D+00 0.423D+00 Coeff: -0.111D-02 0.229D+00 0.951D-01 0.255D+00 0.423D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=1.93D-08 MaxDP=2.64D-06 DE=-5.53D-09 OVMax= 6.88D-06 Cycle 6 Pass 1 IDiag 1: RMSU= 1.25D-08 CP: 1.00D+00 9.09D-01 3.43D-01 4.72D-01 5.68D-01 E= -6346.66166137678 Delta-E= -0.000000000136 Rises=F Damp=F DIIS: error= 1.48D-07 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -6346.66166137678 IErMin= 6 ErrMin= 1.48D-07 ErrMax= 1.48D-07 0.00D+00 EMaxC= 1.00D-01 BMatC= 5.80D-11 BMatP= 3.64D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.439D-03 0.867D-01 0.367D-01 0.112D+00 0.294D+00 0.471D+00 Coeff: -0.439D-03 0.867D-01 0.367D-01 0.112D+00 0.294D+00 0.471D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=7.08D-09 MaxDP=1.18D-06 DE=-1.36D-10 OVMax= 2.38D-06 Cycle 7 Pass 1 IDiag 1: RMSU= 4.51D-09 CP: 1.00D+00 9.09D-01 3.44D-01 4.80D-01 6.12D-01 CP: 5.86D-01 E= -6346.66166137714 Delta-E= -0.000000000360 Rises=F Damp=F DIIS: error= 5.93D-08 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -6346.66166137714 IErMin= 7 ErrMin= 5.93D-08 ErrMax= 5.93D-08 0.00D+00 EMaxC= 1.00D-01 BMatC= 1.03D-11 BMatP= 5.80D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.154D-03 0.291D-01 0.126D-01 0.438D-01 0.150D+00 0.332D+00 Coeff-Com: 0.432D+00 Coeff: -0.154D-03 0.291D-01 0.126D-01 0.438D-01 0.150D+00 0.332D+00 Coeff: 0.432D+00 Gap= 0.073 Goal= None Shift= 0.000 RMSDP=2.88D-09 MaxDP=3.31D-07 DE=-3.60D-10 OVMax= 1.03D-06 SCF Done: E(RB97D) = -6346.66166138 A.U. after 7 cycles NFock= 7 Conv=0.29D-08 -V/T= 2.0026 KE= 6.329893581403D+03 PE=-3.428394334025D+04 EE= 1.198668468566D+04 Leave Link 502 at Thu Mar 9 02:15:13 2017, MaxMem= 2147483648 cpu: 2218.6 (Enter /share/apps/Gaussian/g09/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= 181503 NPrTT= 615522 LenC2= 135794 LenP2D= 282279. LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 701 at Thu Mar 9 02:15:22 2017, MaxMem= 2147483648 cpu: 54.1 (Enter /share/apps/Gaussian/g09/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Thu Mar 9 02:15:22 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/l703.exe) Compute integral first derivatives, UseDBF=T ICtDFT= 0. Integral derivatives from FoFJK, PRISM(SPDF). Calling FoFJK, ICntrl= 2527 FMM=T ISym2X=0 I1Cent= 4 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. FoFJK: IHMeth= 1 ICntrl= 2527 DoSepK=F KAlg= 0 I1Cent= 4 FoldK=F IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 2527 IOpCl= 0 I1Cent= 4 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. Defaulting to unpruned grid for atomic number 50. 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 Thu Mar 9 02:17:04 2017, MaxMem= 2147483648 cpu: 573.6 (Enter /share/apps/Gaussian/g09/l716.exe) Dipole =-1.60477681D-04 3.72466198D-04-5.09388290D-01 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 50 0.000004642 -0.000009052 -0.000005160 2 33 -0.000007417 -0.000010010 0.000002970 3 33 0.000012230 0.000003035 -0.000001091 4 6 -0.000009409 0.000010512 0.000000800 5 6 0.000003366 -0.000004680 -0.000001794 6 6 0.000004382 0.000000590 -0.000001431 7 1 -0.000005763 0.000002154 -0.000001392 8 6 -0.000008470 -0.000005600 -0.000005691 9 1 -0.000003729 0.000004180 -0.000000691 10 6 -0.000012352 0.000005321 0.000001747 11 1 -0.000000579 0.000001173 -0.000000988 12 6 0.000004149 0.000014122 -0.000008719 13 6 -0.000001159 0.000002572 0.000005222 14 1 -0.000002819 -0.000002896 0.000000146 15 6 -0.000011483 -0.000000464 -0.000015599 16 1 -0.000004750 0.000003946 0.000000202 17 1 -0.000003060 -0.000001093 0.000003259 18 1 -0.000003770 -0.000003710 0.000001903 19 6 -0.000005975 -0.000001118 0.000002339 20 1 -0.000004454 -0.000001376 -0.000003782 21 1 0.000000628 -0.000000902 0.000002459 22 1 -0.000006017 0.000002967 0.000000598 23 6 -0.000008666 -0.000001235 -0.000003356 24 1 -0.000003623 0.000001580 0.000001300 25 6 0.000011074 0.000007441 0.000000371 26 1 0.000001853 0.000006920 -0.000006545 27 1 -0.000002475 0.000004492 -0.000001105 28 1 -0.000007728 0.000010873 0.000001071 29 6 -0.000003183 0.000006690 -0.000004923 30 1 -0.000002957 0.000004470 0.000000010 31 1 -0.000003332 0.000006991 -0.000001253 32 1 0.000000159 -0.000000272 -0.000002681 33 6 0.000009878 0.000000883 -0.000002626 34 6 -0.000000709 -0.000002979 0.000006030 35 6 -0.000003079 0.000000783 -0.000007451 36 1 0.000003109 0.000005108 -0.000001248 37 6 -0.000006101 0.000005405 -0.000012072 38 1 0.000003571 0.000004065 -0.000001342 39 6 0.000011380 0.000006657 0.000010569 40 1 0.000003290 0.000002305 0.000002753 41 6 0.000005814 0.000008411 -0.000002544 42 6 -0.000008429 0.000004519 -0.000000286 43 1 0.000001638 0.000000813 0.000001804 44 6 0.000004250 0.000007906 -0.000003839 45 1 -0.000003031 0.000005243 0.000005272 46 1 -0.000002470 0.000001314 -0.000003519 47 1 -0.000000159 0.000003849 -0.000003178 48 6 0.000001517 0.000003034 0.000003564 49 1 -0.000001788 0.000003726 -0.000002614 50 1 -0.000001754 0.000000866 0.000000665 51 1 0.000000118 0.000001483 0.000000177 52 6 -0.000006962 0.000008562 0.000004374 53 1 0.000001644 -0.000001881 0.000001549 54 6 -0.000006935 -0.000007335 -0.000003550 55 1 0.000005296 -0.000000083 -0.000002293 56 1 0.000002298 -0.000002710 0.000001256 57 1 0.000004408 0.000003999 -0.000001925 58 6 0.000004938 0.000003593 -0.000002349 59 1 0.000000062 0.000002731 0.000000780 60 1 0.000002879 0.000005161 0.000000710 61 1 -0.000002486 -0.000001773 -0.000004629 62 6 0.000007614 -0.000006139 0.000000355 63 6 -0.000000244 0.000002490 0.000005464 64 6 -0.000009150 -0.000000430 -0.000004200 65 1 0.000005346 -0.000004502 -0.000000457 66 6 0.000013305 -0.000000475 -0.000000885 67 1 0.000003447 -0.000002543 0.000003261 68 6 0.000014088 -0.000006699 0.000000444 69 1 0.000005355 -0.000003231 0.000006205 70 6 -0.000001825 -0.000014581 0.000004868 71 6 0.000008299 0.000007177 -0.000008388 72 1 0.000002954 0.000004088 0.000004858 73 6 0.000009109 -0.000010559 -0.000000354 74 1 0.000003906 0.000002526 0.000000449 75 1 0.000001647 0.000002745 -0.000000992 76 1 0.000004982 0.000002586 -0.000002686 77 6 0.000006487 -0.000000511 0.000005045 78 1 0.000004711 0.000001210 0.000001562 79 1 -0.000001262 0.000001536 -0.000000599 80 1 -0.000001392 0.000002714 -0.000002865 81 6 0.000001492 0.000005645 0.000001457 82 1 -0.000001270 -0.000009320 0.000000692 83 6 -0.000011968 -0.000000838 0.000000459 84 1 -0.000000959 -0.000008701 -0.000005554 85 1 0.000003718 -0.000005788 0.000004812 86 1 0.000004919 -0.000004485 0.000001758 87 6 0.000007267 -0.000003970 -0.000002736 88 1 0.000003832 -0.000003925 0.000001303 89 1 0.000004229 -0.000003722 0.000003539 90 1 -0.000001328 -0.000000959 0.000002627 91 6 -0.000000647 -0.000007127 -0.000001768 92 6 -0.000007498 0.000013962 0.000004716 93 6 0.000005491 -0.000006346 -0.000003268 94 1 -0.000001496 -0.000002094 -0.000002203 95 6 0.000007086 -0.000011759 -0.000009752 96 1 -0.000003986 -0.000003934 0.000002614 97 6 -0.000022736 0.000003449 0.000021023 98 1 -0.000007683 0.000000219 0.000003171 99 6 0.000001591 -0.000007895 0.000006700 100 6 0.000004269 -0.000011099 0.000000732 101 1 0.000001022 -0.000003247 -0.000000911 102 6 -0.000009676 -0.000004961 0.000005356 103 1 0.000006490 -0.000000294 0.000007658 104 1 0.000005575 -0.000002139 -0.000000590 105 1 0.000002865 -0.000003523 0.000001492 106 6 -0.000000861 0.000002087 0.000010131 107 1 0.000003138 -0.000003697 0.000002038 108 1 0.000000545 -0.000002279 0.000000099 109 1 -0.000005296 -0.000003222 -0.000000996 110 6 0.000002347 -0.000003399 -0.000008384 111 1 0.000004622 0.000001152 0.000003481 112 6 0.000003392 0.000007631 -0.000001716 113 1 -0.000008930 -0.000000917 -0.000003442 114 1 -0.000003801 -0.000002010 0.000000672 115 1 0.000004457 -0.000003053 -0.000001260 116 6 -0.000001341 -0.000003722 -0.000004674 117 1 -0.000000239 -0.000005342 0.000002034 118 1 -0.000005456 -0.000001880 0.000002549 119 1 -0.000002054 -0.000007170 0.000002815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022736 RMS 0.000005272 Leave Link 716 at Thu Mar 9 02:17:05 2017, MaxMem= 2147483648 cpu: 0.1 (Enter /share/apps/Gaussian/g09/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 0.000042173 RMS 0.000005457 Search for a local minimum. Step number 40 out of a maximum of 663 All quantities printed in internal units (Hartrees-Bohrs-Radians) RMS Force = .54573D-05 SwitMx=.10000D-02 MixMth= 2 Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 DE= 1.08D-07 DEPred=-1.48D-07 R=-7.28D-01 Trust test=-7.28D-01 RLast= 3.23D-03 DXMaxT set to 5.00D-02 ITU= -1 -1 1 1 -1 1 0 1 -1 1 -1 1 0 1 0 -1 0 -1 0 -1 ITU= 0 -1 0 0 -1 0 -1 0 -1 1 0 -1 0 -1 0 -1 0 0 1 0 Eigenvalues --- 0.00193 0.00257 0.00274 0.00283 0.00288 Eigenvalues --- 0.00301 0.00313 0.00324 0.00343 0.00364 Eigenvalues --- 0.00388 0.00398 0.00403 0.00413 0.00463 Eigenvalues --- 0.00476 0.00494 0.00515 0.00574 0.00673 Eigenvalues --- 0.00753 0.00927 0.01064 0.01135 0.01247 Eigenvalues --- 0.01259 0.01340 0.01355 0.01407 0.01428 Eigenvalues --- 0.01467 0.01523 0.01689 0.01965 0.02052 Eigenvalues --- 0.02086 0.02209 0.02233 0.02269 0.02287 Eigenvalues --- 0.02298 0.02313 0.02322 0.02341 0.02347 Eigenvalues --- 0.02373 0.02382 0.02393 0.02400 0.02420 Eigenvalues --- 0.02428 0.02437 0.02464 0.02471 0.02505 Eigenvalues --- 0.02578 0.02986 0.03307 0.03437 0.03699 Eigenvalues --- 0.03824 0.03855 0.03891 0.03934 0.04021 Eigenvalues --- 0.04141 0.04214 0.04248 0.04428 0.04858 Eigenvalues --- 0.04908 0.04956 0.04994 0.05022 0.05035 Eigenvalues --- 0.05054 0.05112 0.05241 0.05339 0.05363 Eigenvalues --- 0.05410 0.05418 0.05423 0.05436 0.05448 Eigenvalues --- 0.05485 0.05488 0.05500 0.05511 0.05519 Eigenvalues --- 0.05539 0.05562 0.05586 0.05602 0.05627 Eigenvalues --- 0.05632 0.05637 0.05641 0.05647 0.05653 Eigenvalues --- 0.05655 0.05662 0.05671 0.05674 0.05678 Eigenvalues --- 0.05690 0.05700 0.05720 0.05722 0.05728 Eigenvalues --- 0.05757 0.05759 0.05772 0.05788 0.05876 Eigenvalues --- 0.05976 0.06090 0.06386 0.07252 0.07610 Eigenvalues --- 0.08559 0.10157 0.12133 0.13195 0.13293 Eigenvalues --- 0.13955 0.14058 0.14518 0.14583 0.14750 Eigenvalues --- 0.15371 0.15588 0.15675 0.15728 0.15829 Eigenvalues --- 0.15876 0.15943 0.15969 0.15997 0.15998 Eigenvalues --- 0.15998 0.15998 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 0.16001 0.16001 0.16003 Eigenvalues --- 0.16003 0.16004 0.16014 0.16016 0.16023 Eigenvalues --- 0.16029 0.16033 0.16039 0.16064 0.16077 Eigenvalues --- 0.16085 0.16101 0.16113 0.16130 0.16137 Eigenvalues --- 0.16174 0.16254 0.16348 0.16365 0.16548 Eigenvalues --- 0.16721 0.16924 0.17250 0.17712 0.17818 Eigenvalues --- 0.18108 0.18258 0.18366 0.18463 0.18620 Eigenvalues --- 0.18742 0.18902 0.19327 0.20134 0.20575 Eigenvalues --- 0.21180 0.21828 0.22110 0.22151 0.22203 Eigenvalues --- 0.22259 0.23420 0.23545 0.23602 0.23632 Eigenvalues --- 0.24704 0.24742 0.24830 0.24960 0.25209 Eigenvalues --- 0.25557 0.26029 0.27164 0.27963 0.28449 Eigenvalues --- 0.28665 0.28774 0.28825 0.28959 0.28998 Eigenvalues --- 0.29097 0.29255 0.29391 0.29496 0.29622 Eigenvalues --- 0.29663 0.29689 0.29774 0.29864 0.30035 Eigenvalues --- 0.30126 0.30335 0.30421 0.30638 0.30795 Eigenvalues --- 0.30936 0.31593 0.32232 0.34604 0.34910 Eigenvalues --- 0.35952 0.37738 0.38846 0.39406 0.40056 Eigenvalues --- 0.41008 0.41599 0.41844 0.42979 0.44049 Eigenvalues --- 0.44540 0.44743 0.44931 0.46192 0.46669 Eigenvalues --- 0.46992 0.47224 0.47336 0.47544 0.47632 Eigenvalues --- 0.47721 0.47741 0.47844 0.47914 0.48051 Eigenvalues --- 0.48171 0.48320 0.48516 0.48793 0.48906 Eigenvalues --- 0.49520 0.49959 0.50136 0.50374 0.50513 Eigenvalues --- 0.50656 0.50809 0.51063 0.51131 0.51135 Eigenvalues --- 0.51182 0.51216 0.51243 0.51266 0.51272 Eigenvalues --- 0.51284 0.51287 0.51293 0.51295 0.51300 Eigenvalues --- 0.51315 0.51327 0.51332 0.51333 0.51345 Eigenvalues --- 0.51351 0.51356 0.51366 0.51377 0.51387 Eigenvalues --- 0.51395 0.51397 0.51413 0.51424 0.51426 Eigenvalues --- 0.51431 0.51449 0.51459 0.51471 0.51481 Eigenvalues --- 0.51490 0.51506 0.51513 0.51517 0.51537 Eigenvalues --- 0.51545 0.51576 0.51612 0.51678 0.51822 Eigenvalues --- 0.52309 0.52440 0.54525 0.55683 0.57490 Eigenvalues --- 0.57533 0.57596 0.57616 0.57636 0.57661 Eigenvalues --- 0.57740 0.57807 0.57833 0.57972 0.58142 Eigenvalues --- 0.60693 0.74890 0.78255 0.86702 0.94601 Eigenvalues --- 1.27448 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-3.36993282D-08. NNeg= 0 NP= 5 Switch= 2.50D-03 Rises=F DC= 4.19D-06 SmlDif= 1.00D-05 RMS Error= 0.1133491367D-04 NUsed= 5 EDIIS=F DidBck=F Rises=F RFO-DIIS coefs: 0.77907 0.15098 0.03086 0.01638 0.02270 Iteration 1 RMS(Cart)= 0.00038529 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000000 ITry= 1 IFail=0 DXMaxC= 1.59D-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 5.13383 0.00001 0.00003 0.00009 0.00012 5.13394 R2 5.13379 0.00002 0.00004 0.00009 0.00013 5.13392 R3 3.79436 0.00000 -0.00001 0.00002 0.00001 3.79438 R4 3.86594 0.00000 0.00003 -0.00005 -0.00001 3.86593 R5 3.79434 0.00001 0.00001 0.00002 0.00003 3.79437 R6 3.86594 0.00000 0.00000 0.00002 0.00002 3.86596 R7 2.68086 0.00001 -0.00001 0.00003 0.00003 2.68089 R8 2.69098 -0.00001 -0.00001 0.00001 0.00000 2.69098 R9 2.65391 0.00000 0.00000 0.00000 0.00000 2.65392 R10 2.88880 -0.00001 0.00001 -0.00002 -0.00001 2.88879 R11 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 R12 2.62761 0.00001 0.00000 0.00001 0.00001 2.62762 R13 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 R14 2.63394 0.00001 0.00000 0.00001 0.00002 2.63396 R15 2.05472 0.00000 0.00000 0.00000 0.00000 2.05472 R16 2.64744 0.00001 0.00001 0.00001 0.00001 2.64745 R17 2.89307 0.00000 0.00000 0.00000 0.00000 2.89307 R18 2.06838 0.00000 0.00000 0.00000 0.00000 2.06838 R19 2.91330 -0.00001 0.00000 -0.00002 -0.00002 2.91328 R20 2.91491 0.00000 -0.00002 0.00002 0.00000 2.91491 R21 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R22 2.07348 0.00000 0.00001 -0.00001 0.00000 2.07348 R23 2.07474 0.00000 0.00000 0.00001 0.00001 2.07475 R24 2.07676 0.00000 0.00000 0.00001 0.00001 2.07677 R25 2.07644 0.00000 0.00000 0.00001 0.00001 2.07645 R26 2.07318 0.00000 0.00001 0.00000 0.00000 2.07318 R27 2.07031 0.00000 0.00000 -0.00002 -0.00001 2.07030 R28 2.91019 -0.00001 -0.00001 -0.00003 -0.00003 2.91016 R29 2.92065 0.00000 -0.00001 0.00000 -0.00001 2.92064 R30 2.07304 0.00000 0.00000 0.00000 0.00000 2.07304 R31 2.07446 0.00000 0.00001 -0.00001 0.00000 2.07446 R32 2.07568 0.00000 0.00000 0.00000 0.00000 2.07568 R33 2.07657 0.00000 0.00000 0.00000 0.00000 2.07657 R34 2.07711 0.00000 0.00000 0.00001 0.00001 2.07712 R35 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R36 2.70393 -0.00001 -0.00001 0.00000 -0.00001 2.70392 R37 2.70496 0.00000 0.00000 0.00001 0.00001 2.70497 R38 2.65632 0.00001 0.00000 0.00001 0.00002 2.65633 R39 2.88577 0.00000 0.00000 -0.00001 -0.00001 2.88576 R40 2.05665 0.00000 0.00000 0.00000 0.00000 2.05665 R41 2.62358 0.00001 0.00000 0.00001 0.00001 2.62359 R42 2.05803 0.00000 0.00000 0.00000 0.00000 2.05803 R43 2.63624 0.00002 0.00001 0.00002 0.00002 2.63626 R44 2.05422 0.00000 0.00000 0.00000 0.00000 2.05421 R45 2.64260 0.00000 0.00000 0.00001 0.00000 2.64260 R46 2.88640 -0.00001 0.00000 -0.00002 -0.00002 2.88638 R47 2.06333 0.00000 0.00000 0.00001 0.00001 2.06334 R48 2.91205 0.00000 -0.00001 0.00000 -0.00001 2.91204 R49 2.91744 -0.00001 -0.00003 0.00002 0.00000 2.91744 R50 2.06383 0.00001 0.00000 0.00001 0.00001 2.06384 R51 2.07500 0.00000 0.00000 0.00001 0.00001 2.07501 R52 2.07685 0.00000 0.00000 0.00000 0.00000 2.07685 R53 2.07468 0.00000 0.00000 0.00001 0.00001 2.07469 R54 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 R55 2.07406 0.00000 0.00000 0.00000 0.00000 2.07407 R56 2.06780 0.00000 0.00001 0.00000 0.00001 2.06781 R57 2.90714 -0.00001 -0.00001 -0.00001 -0.00002 2.90712 R58 2.91448 0.00000 -0.00001 0.00001 0.00000 2.91447 R59 2.07127 0.00000 0.00000 0.00001 0.00001 2.07127 R60 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R61 2.07561 0.00000 0.00000 0.00000 0.00000 2.07562 R62 2.07704 0.00000 0.00000 0.00000 0.00000 2.07704 R63 2.07680 0.00000 0.00000 0.00001 0.00001 2.07680 R64 2.07148 0.00000 0.00000 0.00000 0.00000 2.07149 R65 2.68087 0.00002 0.00001 0.00000 0.00001 2.68088 R66 2.69098 0.00000 0.00000 -0.00001 -0.00001 2.69097 R67 2.65391 0.00000 0.00000 0.00000 0.00000 2.65391 R68 2.88880 0.00000 -0.00001 0.00001 0.00000 2.88880 R69 2.05663 0.00000 0.00000 0.00000 0.00000 2.05663 R70 2.62760 0.00001 0.00000 0.00002 0.00002 2.62762 R71 2.05811 0.00000 0.00000 0.00000 0.00000 2.05811 R72 2.63395 0.00000 0.00000 0.00001 0.00001 2.63396 R73 2.05471 0.00000 0.00000 0.00001 0.00001 2.05472 R74 2.64743 0.00001 0.00001 0.00000 0.00001 2.64744 R75 2.89308 -0.00001 0.00001 -0.00004 -0.00003 2.89305 R76 2.06836 0.00000 0.00000 0.00001 0.00001 2.06837 R77 2.91328 0.00000 0.00000 -0.00002 -0.00001 2.91326 R78 2.91492 0.00000 -0.00002 0.00001 -0.00001 2.91492 R79 2.07292 0.00000 0.00000 0.00000 0.00000 2.07292 R80 2.07348 0.00000 0.00001 0.00000 0.00000 2.07348 R81 2.07473 0.00000 0.00001 0.00000 0.00000 2.07473 R82 2.07677 0.00000 0.00000 0.00000 0.00000 2.07677 R83 2.07644 0.00000 0.00000 0.00000 0.00001 2.07644 R84 2.07319 -0.00001 0.00000 -0.00001 -0.00001 2.07318 R85 2.07027 0.00001 0.00001 0.00000 0.00001 2.07028 R86 2.91017 -0.00001 0.00000 -0.00003 -0.00003 2.91015 R87 2.92065 0.00000 -0.00001 0.00000 -0.00001 2.92064 R88 2.07303 0.00001 0.00000 0.00000 0.00001 2.07304 R89 2.07446 0.00000 0.00000 0.00000 0.00001 2.07446 R90 2.07568 0.00000 0.00001 0.00000 0.00000 2.07568 R91 2.07657 0.00000 0.00001 -0.00001 0.00000 2.07657 R92 2.07711 0.00000 0.00000 0.00001 0.00001 2.07711 R93 2.07197 0.00000 0.00000 0.00001 0.00001 2.07198 R94 2.70393 -0.00002 -0.00001 0.00000 -0.00001 2.70391 R95 2.70494 0.00000 -0.00001 0.00002 0.00001 2.70495 R96 2.65630 0.00001 0.00000 0.00001 0.00002 2.65632 R97 2.88577 -0.00001 0.00000 -0.00004 -0.00003 2.88573 R98 2.05664 0.00000 0.00000 0.00001 0.00000 2.05665 R99 2.62358 0.00001 0.00000 0.00001 0.00001 2.62359 R100 2.05803 0.00000 0.00000 0.00000 0.00000 2.05803 R101 2.63623 0.00002 0.00001 0.00003 0.00003 2.63626 R102 2.05423 0.00000 0.00000 0.00000 0.00000 2.05422 R103 2.64262 -0.00001 0.00001 -0.00003 -0.00003 2.64260 R104 2.88643 -0.00002 0.00000 -0.00005 -0.00005 2.88638 R105 2.06333 0.00000 0.00001 -0.00001 0.00000 2.06333 R106 2.91204 0.00000 0.00000 -0.00002 -0.00002 2.91202 R107 2.91744 -0.00001 0.00000 -0.00002 -0.00002 2.91741 R108 2.06384 0.00001 0.00000 0.00000 0.00000 2.06384 R109 2.07500 0.00000 0.00000 0.00000 0.00001 2.07501 R110 2.07684 0.00000 0.00000 0.00000 0.00000 2.07684 R111 2.07468 0.00000 0.00001 0.00000 0.00000 2.07469 R112 2.07567 0.00000 0.00000 0.00000 0.00000 2.07567 R113 2.07405 0.00001 0.00000 0.00001 0.00001 2.07406 R114 2.06783 0.00000 0.00000 0.00000 0.00000 2.06783 R115 2.90713 -0.00001 0.00000 -0.00003 -0.00003 2.90710 R116 2.91447 -0.00001 -0.00001 -0.00001 -0.00002 2.91445 R117 2.07126 0.00001 0.00000 0.00002 0.00001 2.07127 R118 2.07412 0.00000 0.00000 0.00000 0.00000 2.07412 R119 2.07560 0.00001 0.00000 0.00001 0.00001 2.07561 R120 2.07704 0.00000 0.00000 0.00001 0.00001 2.07704 R121 2.07679 0.00000 0.00000 0.00001 0.00001 2.07680 R122 2.07150 0.00000 0.00000 -0.00001 -0.00001 2.07149 A1 1.51822 0.00004 0.00003 0.00005 0.00008 1.51830 A2 1.93642 0.00000 -0.00003 0.00009 0.00007 1.93648 A3 1.25507 0.00002 -0.00001 0.00005 0.00003 1.25510 A4 1.82948 -0.00003 -0.00002 -0.00003 -0.00005 1.82943 A5 1.93651 -0.00001 -0.00003 0.00003 0.00001 1.93651 A6 1.25529 0.00000 -0.00002 -0.00004 -0.00005 1.25524 A7 1.82940 0.00001 -0.00001 0.00007 0.00005 1.82946 A8 2.12298 0.00001 0.00002 -0.00001 0.00001 2.12299 A9 2.06291 -0.00002 -0.00002 0.00001 -0.00001 2.06290 A10 2.08903 0.00001 0.00001 -0.00001 0.00000 2.08903 A11 2.07651 0.00000 0.00000 0.00000 0.00000 2.07651 A12 2.16332 0.00000 0.00001 -0.00001 0.00000 2.16332 A13 2.04313 0.00000 -0.00001 0.00001 0.00000 2.04313 A14 2.07887 0.00000 0.00000 0.00001 0.00001 2.07888 A15 2.11886 0.00000 0.00000 0.00000 0.00000 2.11886 A16 2.08545 0.00000 0.00000 -0.00001 -0.00001 2.08544 A17 2.10009 0.00000 0.00000 0.00000 0.00000 2.10008 A18 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A19 2.09847 0.00000 0.00000 0.00000 0.00000 2.09848 A20 2.07931 0.00000 0.00000 0.00000 0.00000 2.07930 A21 2.11773 0.00000 0.00000 0.00000 0.00000 2.11773 A22 2.08614 0.00000 0.00001 0.00000 0.00001 2.08615 A23 2.07707 0.00000 0.00000 0.00000 0.00000 2.07707 A24 2.13159 -0.00002 -0.00002 0.00001 0.00000 2.13158 A25 2.07239 0.00002 0.00002 -0.00002 0.00000 2.07239 A26 1.89927 0.00000 0.00000 -0.00001 0.00000 1.89927 A27 1.97084 0.00000 -0.00002 0.00006 0.00003 1.97087 A28 1.93545 0.00000 0.00000 -0.00001 -0.00001 1.93544 A29 1.84655 0.00000 0.00001 -0.00004 -0.00003 1.84653 A30 1.88479 0.00000 -0.00001 0.00002 0.00001 1.88480 A31 1.92278 0.00000 0.00002 -0.00002 0.00000 1.92278 A32 1.93676 -0.00001 -0.00001 -0.00004 -0.00005 1.93671 A33 1.90680 0.00000 0.00002 -0.00002 0.00000 1.90680 A34 1.94786 0.00001 0.00001 0.00005 0.00005 1.94792 A35 1.89449 0.00000 -0.00002 0.00000 -0.00002 1.89447 A36 1.88924 0.00000 0.00000 0.00002 0.00001 1.88925 A37 1.88729 0.00000 0.00000 0.00000 0.00000 1.88729 A38 1.92123 0.00001 0.00003 -0.00002 0.00001 1.92124 A39 1.92626 0.00000 -0.00001 -0.00001 -0.00002 1.92624 A40 1.94553 0.00000 -0.00001 -0.00001 -0.00001 1.94551 A41 1.89471 0.00000 -0.00001 0.00002 0.00001 1.89472 A42 1.88349 0.00000 -0.00001 0.00000 0.00000 1.88349 A43 1.89127 0.00000 0.00000 0.00002 0.00002 1.89128 A44 1.89301 0.00000 -0.00002 0.00001 -0.00001 1.89300 A45 2.01026 0.00001 0.00002 0.00003 0.00004 2.01030 A46 1.90305 0.00000 0.00002 0.00000 0.00002 1.90306 A47 1.85737 0.00000 -0.00002 -0.00003 -0.00004 1.85733 A48 1.88527 0.00000 -0.00001 -0.00002 -0.00003 1.88524 A49 1.91083 0.00000 0.00000 0.00002 0.00002 1.91084 A50 1.95471 -0.00001 0.00001 -0.00003 -0.00003 1.95468 A51 1.90367 0.00000 0.00000 0.00000 0.00000 1.90367 A52 1.94873 0.00001 0.00002 0.00001 0.00003 1.94877 A53 1.88990 0.00000 -0.00001 0.00001 0.00000 1.88989 A54 1.88957 0.00000 0.00000 0.00003 0.00003 1.88959 A55 1.87470 -0.00001 -0.00002 -0.00001 -0.00003 1.87468 A56 1.91547 0.00000 0.00000 0.00001 0.00002 1.91549 A57 1.92894 0.00000 -0.00001 0.00001 0.00000 1.92894 A58 1.93842 0.00000 0.00001 -0.00004 -0.00003 1.93839 A59 1.89273 0.00000 -0.00001 0.00001 0.00000 1.89273 A60 1.89283 0.00000 -0.00001 0.00000 0.00000 1.89283 A61 1.89443 0.00000 0.00000 0.00001 0.00002 1.89445 A62 2.19382 -0.00002 0.00002 -0.00007 -0.00005 2.19377 A63 2.01293 0.00002 -0.00001 0.00006 0.00005 2.01298 A64 2.07588 0.00000 -0.00001 0.00001 0.00000 2.07588 A65 2.07724 0.00000 0.00001 0.00001 0.00001 2.07725 A66 2.17247 -0.00002 -0.00001 -0.00003 -0.00004 2.17243 A67 2.03347 0.00001 0.00000 0.00002 0.00003 2.03350 A68 2.07145 0.00000 0.00000 0.00002 0.00001 2.07146 A69 2.12338 0.00000 0.00000 -0.00001 -0.00001 2.12337 A70 2.08832 0.00000 0.00000 -0.00001 0.00000 2.08832 A71 2.10057 0.00000 0.00000 0.00000 0.00000 2.10057 A72 2.08436 0.00000 -0.00001 0.00000 0.00000 2.08435 A73 2.09818 0.00000 0.00000 0.00000 0.00000 2.09819 A74 2.08185 0.00000 0.00001 -0.00001 0.00000 2.08186 A75 2.11945 0.00000 0.00000 0.00001 0.00001 2.11946 A76 2.08185 0.00000 -0.00001 0.00000 -0.00001 2.08184 A77 2.08424 0.00000 0.00001 -0.00001 0.00000 2.08424 A78 2.13522 0.00000 0.00000 -0.00001 0.00000 2.13521 A79 2.06160 0.00000 -0.00001 0.00001 0.00000 2.06160 A80 1.89407 0.00000 -0.00001 -0.00002 -0.00003 1.89404 A81 1.93975 0.00000 -0.00002 0.00003 0.00001 1.93976 A82 1.96246 0.00000 0.00001 0.00002 0.00003 1.96249 A83 1.87589 0.00000 0.00001 -0.00001 0.00000 1.87589 A84 1.87813 0.00000 -0.00001 -0.00001 -0.00002 1.87811 A85 1.91042 0.00000 0.00001 -0.00001 0.00000 1.91041 A86 1.93973 0.00000 0.00000 -0.00001 -0.00001 1.93972 A87 1.92076 0.00000 0.00001 -0.00001 0.00000 1.92076 A88 1.92368 0.00000 0.00000 0.00000 0.00000 1.92368 A89 1.88758 0.00000 0.00000 0.00001 0.00001 1.88759 A90 1.89743 0.00000 -0.00001 0.00002 0.00001 1.89744 A91 1.89362 0.00000 0.00000 -0.00001 -0.00001 1.89361 A92 1.94277 0.00000 0.00002 -0.00003 0.00000 1.94276 A93 1.91138 0.00000 0.00000 -0.00001 -0.00002 1.91136 A94 1.94454 0.00000 -0.00001 0.00002 0.00001 1.94455 A95 1.88176 0.00000 0.00000 0.00000 0.00000 1.88176 A96 1.88832 0.00000 0.00000 0.00001 0.00001 1.88833 A97 1.89331 0.00000 0.00000 0.00001 0.00000 1.89332 A98 1.88886 0.00000 0.00001 -0.00002 -0.00001 1.88884 A99 1.99340 -0.00001 -0.00002 0.00003 0.00001 1.99341 A100 1.90985 0.00000 0.00001 -0.00001 -0.00001 1.90985 A101 1.85332 0.00000 0.00000 0.00000 0.00000 1.85332 A102 1.87357 0.00000 -0.00001 0.00001 0.00000 1.87356 A103 1.93966 0.00001 0.00002 0.00000 0.00002 1.93968 A104 1.94276 0.00000 0.00000 -0.00001 0.00000 1.94275 A105 1.90524 -0.00001 0.00001 -0.00005 -0.00004 1.90520 A106 1.95602 0.00000 0.00000 0.00003 0.00004 1.95605 A107 1.88807 0.00000 0.00000 0.00000 0.00000 1.88807 A108 1.89091 0.00000 -0.00001 0.00001 0.00000 1.89091 A109 1.87858 0.00000 0.00000 0.00001 0.00000 1.87859 A110 1.92486 0.00000 0.00001 0.00000 0.00001 1.92488 A111 1.92620 0.00000 0.00000 0.00000 0.00000 1.92620 A112 1.93108 0.00000 0.00000 -0.00002 -0.00002 1.93106 A113 1.89330 0.00000 -0.00001 0.00000 0.00000 1.89329 A114 1.89465 0.00000 -0.00001 -0.00001 -0.00001 1.89463 A115 1.89282 0.00000 0.00000 0.00003 0.00003 1.89285 A116 2.12301 0.00001 0.00000 0.00000 0.00000 2.12300 A117 2.06288 0.00000 0.00001 0.00000 0.00001 2.06289 A118 2.08903 -0.00001 -0.00001 -0.00001 -0.00002 2.08902 A119 2.07650 0.00000 0.00000 0.00000 0.00001 2.07651 A120 2.16330 0.00002 0.00003 -0.00003 0.00000 2.16330 A121 2.04316 -0.00002 -0.00003 0.00003 -0.00001 2.04315 A122 2.07889 0.00000 -0.00001 0.00001 0.00000 2.07889 A123 2.11887 0.00000 0.00000 0.00000 0.00000 2.11886 A124 2.08543 0.00000 0.00001 0.00000 0.00000 2.08543 A125 2.10008 0.00000 0.00000 -0.00001 0.00000 2.10008 A126 2.08449 0.00000 0.00000 0.00000 0.00000 2.08449 A127 2.09847 0.00000 0.00000 0.00001 0.00001 2.09848 A128 2.07930 0.00000 -0.00001 0.00003 0.00002 2.07932 A129 2.11773 0.00000 0.00000 -0.00001 -0.00001 2.11773 A130 2.08615 0.00000 0.00000 -0.00001 -0.00001 2.08614 A131 2.07707 0.00001 0.00000 0.00001 0.00002 2.07709 A132 2.13157 0.00001 0.00000 0.00004 0.00003 2.13161 A133 2.07241 -0.00002 0.00000 -0.00005 -0.00006 2.07235 A134 1.89930 0.00000 0.00001 -0.00004 -0.00003 1.89927 A135 1.97086 0.00000 -0.00002 0.00003 0.00002 1.97088 A136 1.93538 0.00001 0.00001 0.00003 0.00004 1.93542 A137 1.84652 0.00000 -0.00001 0.00000 -0.00001 1.84651 A138 1.88476 0.00000 0.00000 0.00002 0.00003 1.88478 A139 1.92286 -0.00001 0.00000 -0.00005 -0.00005 1.92282 A140 1.93666 0.00000 0.00000 0.00001 0.00002 1.93667 A141 1.90680 0.00000 0.00001 0.00000 0.00001 1.90681 A142 1.94794 0.00000 0.00000 0.00002 0.00001 1.94796 A143 1.89446 0.00000 -0.00001 0.00000 0.00000 1.89445 A144 1.88926 0.00000 0.00000 -0.00001 -0.00001 1.88926 A145 1.88732 0.00000 0.00000 -0.00003 -0.00003 1.88729 A146 1.92129 0.00000 0.00001 -0.00004 -0.00003 1.92126 A147 1.92625 0.00000 -0.00001 0.00000 -0.00001 1.92625 A148 1.94545 0.00001 0.00000 0.00004 0.00004 1.94550 A149 1.89472 0.00000 0.00000 0.00000 0.00000 1.89472 A150 1.88349 0.00000 -0.00001 0.00001 0.00000 1.88349 A151 1.89128 0.00000 0.00001 -0.00001 0.00000 1.89128 A152 1.89299 0.00000 0.00001 0.00001 0.00002 1.89301 A153 2.01035 -0.00001 0.00000 -0.00006 -0.00006 2.01029 A154 1.90303 0.00001 0.00001 0.00000 0.00001 1.90304 A155 1.85731 0.00000 -0.00001 0.00004 0.00003 1.85735 A156 1.88521 0.00000 0.00000 0.00002 0.00002 1.88523 A157 1.91089 0.00000 -0.00001 -0.00001 -0.00002 1.91087 A158 1.95468 -0.00001 0.00001 -0.00003 -0.00002 1.95466 A159 1.90364 0.00000 0.00001 0.00001 0.00002 1.90366 A160 1.94878 0.00000 0.00000 0.00001 0.00001 1.94879 A161 1.88988 0.00000 -0.00001 0.00001 0.00001 1.88989 A162 1.88961 0.00000 -0.00001 0.00000 -0.00001 1.88960 A163 1.87468 0.00000 -0.00001 0.00000 -0.00001 1.87467 A164 1.91552 0.00000 0.00000 -0.00002 -0.00001 1.91550 A165 1.92894 0.00000 -0.00001 0.00001 0.00000 1.92895 A166 1.93835 0.00000 0.00001 0.00000 0.00001 1.93837 A167 1.89274 0.00000 -0.00001 -0.00001 -0.00001 1.89273 A168 1.89283 0.00000 -0.00001 0.00001 0.00000 1.89283 A169 1.89445 0.00000 0.00000 0.00000 0.00001 1.89445 A170 2.19379 -0.00001 0.00001 -0.00003 -0.00002 2.19377 A171 2.01296 0.00001 -0.00001 0.00005 0.00004 2.01300 A172 2.07588 0.00000 0.00000 -0.00002 -0.00001 2.07587 A173 2.07725 0.00000 0.00000 0.00000 0.00001 2.07726 A174 2.17243 -0.00001 0.00000 0.00002 0.00002 2.17245 A175 2.03350 0.00000 0.00000 -0.00003 -0.00003 2.03347 A176 2.07148 0.00000 -0.00001 -0.00001 -0.00001 2.07146 A177 2.12338 0.00000 0.00000 0.00000 0.00000 2.12338 A178 2.08829 0.00001 0.00001 0.00001 0.00002 2.08831 A179 2.10056 0.00000 0.00001 0.00000 0.00001 2.10057 A180 2.08435 0.00000 -0.00001 0.00000 -0.00001 2.08435 A181 2.09820 0.00000 0.00000 0.00000 0.00000 2.09820 A182 2.08185 0.00001 0.00000 0.00003 0.00003 2.08189 A183 2.11946 0.00000 0.00000 -0.00001 -0.00001 2.11945 A184 2.08184 0.00000 -0.00001 -0.00002 -0.00002 2.08182 A185 2.08423 0.00001 0.00000 0.00003 0.00003 2.08426 A186 2.13520 0.00001 0.00002 0.00000 0.00002 2.13523 A187 2.06162 -0.00002 -0.00002 -0.00003 -0.00005 2.06157 A188 1.89404 0.00000 0.00001 0.00001 0.00001 1.89405 A189 1.93977 -0.00001 0.00001 -0.00003 -0.00002 1.93974 A190 1.96248 0.00000 0.00000 -0.00002 -0.00002 1.96245 A191 1.87590 0.00000 0.00000 0.00001 0.00001 1.87591 A192 1.87813 0.00000 -0.00001 0.00000 0.00000 1.87812 A193 1.91040 0.00001 -0.00001 0.00003 0.00002 1.91042 A194 1.93971 0.00000 0.00002 -0.00004 -0.00001 1.93969 A195 1.92073 0.00000 0.00001 0.00003 0.00003 1.92076 A196 1.92367 0.00000 0.00000 0.00000 0.00001 1.92368 A197 1.88760 0.00000 -0.00001 0.00001 0.00000 1.88760 A198 1.89747 0.00000 -0.00002 0.00000 -0.00002 1.89745 A199 1.89362 0.00000 -0.00001 0.00000 -0.00001 1.89362 A200 1.94279 0.00000 0.00000 -0.00002 -0.00002 1.94277 A201 1.91136 0.00000 -0.00001 0.00001 0.00001 1.91136 A202 1.94451 0.00000 0.00002 0.00000 0.00001 1.94453 A203 1.88177 0.00000 -0.00001 0.00000 0.00000 1.88177 A204 1.88831 0.00000 0.00001 0.00000 0.00001 1.88832 A205 1.89334 0.00000 -0.00001 0.00001 0.00000 1.89333 A206 1.88880 0.00000 0.00000 0.00005 0.00005 1.88885 A207 1.99341 -0.00001 0.00000 -0.00006 -0.00007 1.99334 A208 1.90985 0.00001 0.00001 0.00000 0.00001 1.90986 A209 1.85325 0.00000 0.00001 0.00004 0.00005 1.85330 A210 1.87359 0.00000 -0.00003 0.00004 0.00001 1.87360 A211 1.93975 0.00000 0.00001 -0.00005 -0.00005 1.93971 A212 1.94272 0.00000 0.00001 -0.00001 0.00000 1.94272 A213 1.90517 0.00000 0.00001 0.00001 0.00003 1.90520 A214 1.95612 -0.00001 0.00000 -0.00004 -0.00005 1.95608 A215 1.88809 0.00000 -0.00001 0.00001 0.00000 1.88809 A216 1.89088 0.00000 0.00000 0.00001 0.00001 1.89089 A217 1.87858 0.00000 -0.00001 0.00003 0.00002 1.87860 A218 1.92488 0.00000 0.00003 -0.00004 -0.00001 1.92487 A219 1.92624 0.00000 -0.00001 -0.00001 -0.00002 1.92622 A220 1.93104 0.00000 -0.00003 0.00004 0.00002 1.93106 A221 1.89328 0.00000 0.00000 0.00000 0.00000 1.89328 A222 1.89462 0.00000 -0.00001 0.00002 0.00001 1.89463 A223 1.89285 0.00000 0.00001 -0.00001 0.00000 1.89285 D1 -2.75576 -0.00001 -0.00004 -0.00009 -0.00013 -2.75589 D2 1.79280 0.00001 -0.00002 -0.00005 -0.00007 1.79272 D3 -2.75592 0.00000 0.00004 0.00005 0.00009 -2.75583 D4 1.79267 -0.00001 0.00005 0.00000 0.00005 1.79271 D5 0.84361 0.00000 -0.00008 0.00007 -0.00002 0.84360 D6 -2.43626 0.00000 -0.00006 -0.00001 -0.00008 -2.43634 D7 2.16934 0.00000 -0.00011 0.00013 0.00002 2.16935 D8 -1.11054 0.00001 -0.00009 0.00004 -0.00004 -1.11059 D9 1.31328 0.00001 0.00007 0.00004 0.00011 1.31339 D10 -1.79197 0.00000 0.00001 -0.00007 -0.00006 -1.79203 D11 -0.56496 0.00000 0.00009 -0.00007 0.00002 -0.56495 D12 2.61297 -0.00001 0.00003 -0.00018 -0.00015 2.61282 D13 0.84332 0.00002 0.00009 0.00014 0.00023 0.84355 D14 -2.43656 0.00002 0.00008 0.00001 0.00009 -2.43646 D15 2.16927 0.00002 0.00006 0.00013 0.00019 2.16947 D16 -1.11060 0.00002 0.00006 0.00000 0.00005 -1.11055 D17 1.31322 0.00001 0.00003 0.00003 0.00006 1.31328 D18 -1.79218 0.00001 0.00004 0.00012 0.00016 -1.79202 D19 -0.56518 0.00002 0.00005 0.00002 0.00008 -0.56510 D20 2.61261 0.00002 0.00007 0.00011 0.00018 2.61278 D21 3.07919 0.00000 -0.00002 -0.00002 -0.00004 3.07915 D22 -0.08593 0.00000 -0.00002 -0.00008 -0.00010 -0.08603 D23 0.07791 0.00000 -0.00004 0.00006 0.00002 0.07793 D24 -3.08721 0.00000 -0.00004 0.00001 -0.00004 -3.08725 D25 -3.07247 0.00000 0.00003 0.00004 0.00007 -3.07241 D26 -0.00198 0.00000 0.00005 -0.00006 -0.00001 -0.00199 D27 -0.06639 0.00000 0.00005 -0.00004 0.00001 -0.06638 D28 3.00410 0.00001 0.00007 -0.00014 -0.00007 3.00404 D29 3.11001 0.00000 0.00000 -0.00003 -0.00003 3.10998 D30 -0.03476 0.00000 0.00001 -0.00004 -0.00003 -0.03479 D31 -0.00967 0.00000 0.00001 0.00002 0.00003 -0.00964 D32 3.12875 0.00000 0.00001 0.00002 0.00003 3.12878 D33 0.24532 0.00000 -0.00002 0.00011 0.00009 0.24541 D34 2.29009 0.00000 -0.00002 0.00009 0.00007 2.29017 D35 -1.82541 0.00000 -0.00001 0.00010 0.00009 -1.82532 D36 -2.91938 0.00000 -0.00002 0.00005 0.00003 -2.91935 D37 -0.87461 0.00000 -0.00002 0.00003 0.00002 -0.87460 D38 1.29307 0.00000 -0.00001 0.00004 0.00003 1.29310 D39 3.13882 0.00000 0.00002 0.00003 0.00004 3.13887 D40 -0.02041 0.00000 0.00002 -0.00002 0.00000 -0.02041 D41 -0.00596 0.00000 0.00002 0.00002 0.00004 -0.00592 D42 3.11799 0.00000 0.00002 -0.00003 0.00000 3.11799 D43 -3.11085 0.00000 0.00000 0.00006 0.00005 -3.11080 D44 0.03247 0.00000 -0.00001 0.00005 0.00004 0.03251 D45 0.01312 0.00000 0.00000 0.00001 0.00001 0.01313 D46 -3.12674 0.00000 -0.00001 0.00000 -0.00001 -3.12675 D47 0.01103 0.00000 -0.00002 -0.00002 -0.00004 0.01099 D48 -3.06191 0.00000 -0.00004 0.00008 0.00004 -3.06187 D49 -3.12883 0.00000 -0.00003 -0.00003 -0.00006 -3.12889 D50 0.08142 0.00000 -0.00005 0.00007 0.00002 0.08144 D51 0.59725 0.00000 0.00004 -0.00015 -0.00011 0.59714 D52 2.67583 0.00000 0.00002 -0.00016 -0.00014 2.67569 D53 -1.45171 0.00000 0.00005 -0.00013 -0.00008 -1.45179 D54 -2.61526 0.00000 0.00006 -0.00025 -0.00019 -2.61544 D55 -0.53667 0.00000 0.00004 -0.00026 -0.00022 -0.53689 D56 1.61897 0.00000 0.00007 -0.00023 -0.00015 1.61881 D57 -0.94635 0.00000 0.00009 -0.00024 -0.00015 -0.94650 D58 -3.03457 0.00000 0.00010 -0.00020 -0.00010 -3.03467 D59 1.16241 0.00000 0.00008 -0.00022 -0.00014 1.16227 D60 1.12927 0.00000 0.00009 -0.00024 -0.00016 1.12912 D61 -0.95895 0.00000 0.00010 -0.00020 -0.00010 -0.95905 D62 -3.04515 0.00000 0.00008 -0.00022 -0.00014 -3.04529 D63 -3.12096 0.00000 0.00009 -0.00025 -0.00016 -3.12112 D64 1.07400 0.00000 0.00010 -0.00021 -0.00011 1.07389 D65 -1.01220 0.00000 0.00008 -0.00023 -0.00015 -1.01235 D66 -1.12486 0.00000 0.00004 -0.00011 -0.00007 -1.12493 D67 3.06720 0.00000 0.00004 -0.00011 -0.00007 3.06713 D68 0.96460 0.00000 0.00005 -0.00012 -0.00007 0.96452 D69 3.07886 0.00000 0.00004 -0.00010 -0.00006 3.07880 D70 0.98774 0.00000 0.00004 -0.00011 -0.00007 0.98767 D71 -1.11487 0.00000 0.00005 -0.00012 -0.00007 -1.11494 D72 1.06995 0.00000 0.00002 -0.00006 -0.00003 1.06991 D73 -1.02118 0.00000 0.00002 -0.00006 -0.00004 -1.02122 D74 -3.12378 0.00000 0.00003 -0.00007 -0.00004 -3.12382 D75 -0.91874 0.00000 0.00006 0.00000 0.00006 -0.91868 D76 -3.01043 0.00000 0.00007 0.00001 0.00008 -3.01035 D77 1.20365 0.00000 0.00008 0.00002 0.00010 1.20375 D78 1.17951 0.00000 0.00004 0.00000 0.00004 1.17955 D79 -0.91218 0.00000 0.00005 0.00002 0.00006 -0.91212 D80 -2.98129 0.00000 0.00006 0.00002 0.00008 -2.98121 D81 -3.07025 0.00000 0.00002 -0.00003 -0.00001 -3.07026 D82 1.12124 0.00000 0.00003 -0.00002 0.00001 1.12126 D83 -0.94786 0.00000 0.00004 -0.00001 0.00003 -0.94783 D84 -1.10569 0.00000 -0.00004 -0.00008 -0.00012 -1.10582 D85 3.09080 -0.00001 -0.00004 -0.00010 -0.00014 3.09066 D86 0.98711 -0.00001 -0.00004 -0.00010 -0.00014 0.98698 D87 3.12364 0.00000 -0.00003 -0.00007 -0.00010 3.12354 D88 1.03694 0.00000 -0.00002 -0.00009 -0.00012 1.03683 D89 -1.06674 0.00000 -0.00003 -0.00009 -0.00012 -1.06686 D90 1.10794 0.00000 -0.00001 -0.00004 -0.00005 1.10789 D91 -0.97876 0.00000 0.00000 -0.00006 -0.00006 -0.97882 D92 -3.08244 0.00000 -0.00001 -0.00005 -0.00006 -3.08250 D93 3.11302 0.00000 -0.00001 -0.00002 -0.00003 3.11300 D94 -0.02450 0.00000 0.00000 -0.00001 0.00000 -0.02451 D95 -0.06611 0.00001 0.00005 0.00010 0.00015 -0.06596 D96 3.07955 0.00001 0.00007 0.00011 0.00017 3.07972 D97 -3.12238 0.00000 0.00002 0.00002 0.00004 -3.12234 D98 -0.05220 0.00000 0.00000 -0.00011 -0.00011 -0.05231 D99 0.05294 -0.00001 -0.00004 -0.00008 -0.00012 0.05282 D100 3.12312 -0.00001 -0.00006 -0.00021 -0.00026 3.12285 D101 -3.11521 0.00000 -0.00002 -0.00003 -0.00006 -3.11527 D102 0.03521 0.00000 -0.00004 -0.00004 -0.00008 0.03514 D103 0.02264 0.00000 -0.00003 -0.00004 -0.00008 0.02256 D104 -3.11012 0.00000 -0.00005 -0.00005 -0.00010 -3.11022 D105 -0.12846 0.00000 0.00004 0.00005 0.00009 -0.12837 D106 1.93071 0.00000 0.00004 0.00005 0.00008 1.93079 D107 -2.20396 0.00000 0.00005 0.00006 0.00011 -2.20385 D108 3.01710 0.00000 0.00005 0.00006 0.00011 3.01722 D109 -1.20691 0.00000 0.00005 0.00006 0.00011 -1.20680 D110 0.94160 0.00000 0.00006 0.00008 0.00014 0.94174 D111 3.13926 0.00000 0.00000 0.00003 0.00003 3.13929 D112 0.01023 0.00000 0.00000 -0.00003 -0.00003 0.01021 D113 0.00659 0.00000 -0.00002 0.00003 0.00001 0.00660 D114 -3.12244 0.00000 -0.00001 -0.00004 -0.00005 -3.12249 D115 3.12588 0.00000 0.00004 0.00008 0.00011 3.12599 D116 -0.02427 0.00000 0.00001 0.00005 0.00006 -0.02421 D117 -0.00317 0.00000 0.00004 0.00001 0.00005 -0.00312 D118 3.12987 0.00000 0.00002 -0.00002 0.00000 3.12987 D119 -0.00783 0.00000 0.00001 0.00001 0.00002 -0.00781 D120 -3.08101 0.00001 0.00003 0.00013 0.00015 -3.08086 D121 3.12521 0.00000 -0.00002 -0.00002 -0.00004 3.12517 D122 0.05203 0.00000 0.00000 0.00010 0.00010 0.05213 D123 0.44500 0.00000 -0.00001 0.00004 0.00003 0.44502 D124 2.50494 0.00000 -0.00001 0.00004 0.00002 2.50496 D125 -1.59142 0.00000 0.00000 0.00005 0.00004 -1.59137 D126 -2.76713 0.00000 -0.00003 -0.00009 -0.00011 -2.76724 D127 -0.70719 0.00000 -0.00003 -0.00009 -0.00012 -0.70731 D128 1.47964 0.00000 -0.00002 -0.00008 -0.00010 1.47955 D129 -1.00033 0.00000 0.00014 -0.00011 0.00002 -1.00031 D130 -3.09086 0.00000 0.00013 -0.00011 0.00002 -3.09085 D131 1.10448 0.00000 0.00013 -0.00010 0.00003 1.10451 D132 1.06981 0.00000 0.00012 -0.00013 0.00000 1.06981 D133 -1.02072 0.00000 0.00011 -0.00012 -0.00001 -1.02073 D134 -3.10856 0.00000 0.00011 -0.00011 0.00001 -3.10856 D135 3.10474 0.00000 0.00013 -0.00015 -0.00002 3.10471 D136 1.01421 0.00000 0.00012 -0.00015 -0.00003 1.01418 D137 -1.07364 0.00000 0.00012 -0.00013 -0.00001 -1.07365 D138 -1.15902 0.00000 0.00018 -0.00033 -0.00014 -1.15916 D139 3.04506 0.00000 0.00017 -0.00030 -0.00013 3.04493 D140 0.95044 0.00000 0.00019 -0.00032 -0.00013 0.95031 D141 3.03936 0.00000 0.00019 -0.00031 -0.00012 3.03924 D142 0.96025 0.00000 0.00018 -0.00028 -0.00010 0.96015 D143 -1.13437 0.00000 0.00020 -0.00030 -0.00010 -1.13447 D144 1.00585 0.00000 0.00018 -0.00028 -0.00011 1.00574 D145 -1.07326 0.00000 0.00017 -0.00026 -0.00009 -1.07335 D146 3.11531 0.00000 0.00018 -0.00027 -0.00009 3.11522 D147 -0.91973 0.00000 0.00005 -0.00008 -0.00003 -0.91976 D148 -3.00272 0.00000 0.00005 -0.00005 0.00000 -3.00272 D149 1.20104 0.00000 0.00005 -0.00005 0.00000 1.20104 D150 1.16039 0.00000 0.00005 -0.00010 -0.00004 1.16035 D151 -0.92260 0.00000 0.00005 -0.00006 -0.00001 -0.92261 D152 -3.00202 0.00000 0.00005 -0.00006 -0.00001 -3.00204 D153 -3.09074 0.00000 0.00005 -0.00009 -0.00004 -3.09078 D154 1.10946 0.00000 0.00004 -0.00005 -0.00001 1.10945 D155 -0.96996 0.00000 0.00004 -0.00005 -0.00001 -0.96998 D156 -1.08852 0.00000 -0.00010 0.00013 0.00002 -1.08850 D157 3.10301 0.00000 -0.00010 0.00013 0.00002 3.10303 D158 1.00794 0.00000 -0.00010 0.00010 0.00000 1.00795 D159 -3.13458 0.00000 -0.00011 0.00015 0.00005 -3.13454 D160 1.05695 0.00000 -0.00011 0.00015 0.00004 1.05699 D161 -1.03811 0.00000 -0.00011 0.00013 0.00002 -1.03809 D162 1.12901 0.00000 -0.00011 0.00016 0.00004 1.12905 D163 -0.96264 0.00000 -0.00011 0.00016 0.00004 -0.96260 D164 -3.05771 0.00000 -0.00011 0.00013 0.00002 -3.05769 D165 3.07907 0.00001 0.00000 0.00003 0.00003 3.07910 D166 -0.08614 0.00001 0.00000 0.00004 0.00004 -0.08610 D167 0.07779 0.00000 0.00000 0.00016 0.00016 0.07795 D168 -3.08742 0.00000 0.00000 0.00017 0.00018 -3.08724 D169 -3.07234 -0.00001 -0.00002 0.00002 0.00000 -3.07233 D170 -0.00187 0.00000 -0.00004 -0.00004 -0.00009 -0.00196 D171 -0.06626 0.00000 -0.00002 -0.00011 -0.00013 -0.06638 D172 3.00421 0.00000 -0.00005 -0.00017 -0.00022 3.00399 D173 3.11006 0.00000 -0.00001 -0.00007 -0.00008 3.10998 D174 -0.03472 0.00000 0.00001 -0.00011 -0.00009 -0.03481 D175 -0.00953 0.00000 -0.00001 -0.00008 -0.00009 -0.00962 D176 3.12887 0.00000 0.00001 -0.00012 -0.00010 3.12877 D177 0.24552 0.00000 -0.00002 0.00003 0.00001 0.24553 D178 2.29028 0.00000 -0.00003 0.00002 -0.00001 2.29027 D179 -1.82514 0.00000 -0.00003 0.00000 -0.00003 -1.82518 D180 -2.91927 0.00000 -0.00002 0.00004 0.00002 -2.91925 D181 -0.87451 0.00000 -0.00003 0.00003 0.00000 -0.87451 D182 1.29325 0.00000 -0.00003 0.00001 -0.00002 1.29323 D183 3.13881 0.00000 0.00003 0.00004 0.00006 3.13887 D184 -0.02039 0.00000 -0.00001 0.00000 -0.00001 -0.02041 D185 -0.00598 0.00000 0.00005 0.00000 0.00005 -0.00593 D186 3.11800 0.00000 0.00001 -0.00004 -0.00003 3.11797 D187 -3.11091 0.00000 0.00002 0.00012 0.00013 -3.11078 D188 0.03247 0.00000 -0.00001 0.00006 0.00005 0.03253 D189 0.01309 0.00000 -0.00002 0.00008 0.00005 0.01314 D190 -3.12671 0.00000 -0.00005 0.00002 -0.00003 -3.12674 D191 0.01095 0.00000 0.00002 0.00000 0.00002 0.01097 D192 -3.06196 0.00000 0.00005 0.00006 0.00011 -3.06185 D193 -3.12885 0.00000 0.00000 -0.00006 -0.00006 -3.12891 D194 0.08144 0.00000 0.00003 0.00000 0.00003 0.08146 D195 0.59705 0.00000 0.00005 -0.00004 0.00001 0.59706 D196 2.67559 -0.00001 0.00005 -0.00002 0.00003 2.67562 D197 -1.45182 -0.00001 0.00004 -0.00007 -0.00003 -1.45185 D198 -2.61549 0.00000 0.00002 -0.00010 -0.00008 -2.61557 D199 -0.53694 0.00000 0.00002 -0.00008 -0.00006 -0.53700 D200 1.61883 -0.00001 0.00001 -0.00014 -0.00012 1.61871 D201 -0.94662 0.00000 -0.00005 0.00015 0.00010 -0.94653 D202 -3.03474 0.00000 -0.00005 0.00013 0.00009 -3.03465 D203 1.16215 0.00000 -0.00005 0.00016 0.00011 1.16226 D204 1.12903 0.00000 -0.00005 0.00012 0.00007 1.12909 D205 -0.95909 0.00000 -0.00005 0.00011 0.00006 -0.95903 D206 -3.04538 0.00000 -0.00005 0.00013 0.00008 -3.04530 D207 -3.12123 0.00000 -0.00005 0.00012 0.00007 -3.12116 D208 1.07384 0.00000 -0.00004 0.00011 0.00006 1.07391 D209 -1.01245 0.00000 -0.00005 0.00013 0.00008 -1.01237 D210 -1.12505 0.00000 -0.00001 0.00013 0.00012 -1.12493 D211 3.06696 0.00000 -0.00001 0.00016 0.00015 3.06711 D212 0.96440 0.00000 -0.00001 0.00014 0.00013 0.96453 D213 3.07870 0.00000 -0.00002 0.00014 0.00012 3.07881 D214 0.98752 0.00000 -0.00002 0.00017 0.00014 0.98767 D215 -1.11504 0.00000 -0.00003 0.00015 0.00012 -1.11492 D216 1.06980 0.00000 -0.00002 0.00016 0.00014 1.06993 D217 -1.02137 0.00000 -0.00002 0.00019 0.00017 -1.02121 D218 -3.12394 0.00000 -0.00003 0.00017 0.00014 -3.12380 D219 -0.91875 0.00000 0.00001 -0.00002 -0.00001 -0.91876 D220 -3.01038 0.00000 0.00000 -0.00002 -0.00002 -3.01040 D221 1.20372 0.00000 0.00001 -0.00004 -0.00003 1.20369 D222 1.17949 0.00000 0.00001 -0.00001 0.00000 1.17949 D223 -0.91215 0.00000 0.00001 -0.00001 -0.00001 -0.91215 D224 -2.98123 0.00000 0.00001 -0.00003 -0.00002 -2.98125 D225 -3.07035 0.00000 0.00000 0.00004 0.00004 -3.07031 D226 1.12120 0.00000 0.00000 0.00003 0.00003 1.12123 D227 -0.94788 0.00000 0.00000 0.00002 0.00002 -0.94786 D228 -1.10597 0.00001 -0.00003 0.00015 0.00012 -1.10585 D229 3.09047 0.00001 -0.00002 0.00016 0.00014 3.09061 D230 0.98681 0.00001 -0.00003 0.00015 0.00012 0.98693 D231 3.12343 0.00000 -0.00004 0.00012 0.00007 3.12351 D232 1.03669 0.00000 -0.00003 0.00013 0.00009 1.03678 D233 -1.06697 0.00000 -0.00004 0.00012 0.00008 -1.06690 D234 1.10780 -0.00001 -0.00003 0.00006 0.00003 1.10784 D235 -0.97894 0.00000 -0.00002 0.00007 0.00005 -0.97889 D236 -3.08260 0.00000 -0.00003 0.00006 0.00004 -3.08256 D237 3.11299 0.00000 0.00000 0.00009 0.00009 3.11308 D238 -0.02447 0.00000 -0.00002 0.00001 0.00000 -0.02447 D239 -0.06598 0.00000 -0.00002 0.00001 -0.00001 -0.06599 D240 3.07975 0.00001 -0.00003 -0.00007 -0.00011 3.07964 D241 -3.12219 0.00000 0.00004 -0.00024 -0.00019 -3.12239 D242 -0.05211 0.00000 0.00004 -0.00018 -0.00014 -0.05224 D243 0.05298 -0.00001 0.00006 -0.00016 -0.00010 0.05288 D244 3.12307 0.00000 0.00006 -0.00010 -0.00004 3.12302 D245 -3.11532 0.00000 -0.00004 0.00005 0.00001 -3.11532 D246 0.03502 0.00000 -0.00003 0.00011 0.00009 0.03511 D247 0.02246 0.00000 -0.00002 0.00012 0.00010 0.02256 D248 -3.11038 0.00000 -0.00001 0.00019 0.00018 -3.11020 D249 -0.12840 0.00000 0.00005 -0.00018 -0.00012 -0.12853 D250 1.93077 -0.00001 0.00007 -0.00018 -0.00011 1.93066 D251 -2.20389 0.00000 0.00006 -0.00017 -0.00011 -2.20401 D252 3.01723 0.00000 0.00004 -0.00026 -0.00022 3.01701 D253 -1.20679 -0.00001 0.00005 -0.00026 -0.00020 -1.20699 D254 0.94174 0.00000 0.00004 -0.00025 -0.00021 0.94153 D255 3.13935 0.00000 0.00001 -0.00007 -0.00006 3.13929 D256 0.01031 0.00000 0.00003 -0.00009 -0.00005 0.01026 D257 0.00660 0.00000 0.00002 0.00000 0.00002 0.00662 D258 -3.12244 0.00000 0.00004 -0.00002 0.00003 -3.12242 D259 3.12597 0.00000 0.00004 -0.00006 -0.00002 3.12595 D260 -0.02417 0.00000 0.00001 -0.00007 -0.00006 -0.02423 D261 -0.00309 0.00000 0.00005 -0.00008 -0.00002 -0.00311 D262 3.12996 0.00000 0.00003 -0.00008 -0.00006 3.12990 D263 -0.00799 0.00000 -0.00005 0.00019 0.00014 -0.00785 D264 -3.08108 0.00000 -0.00006 0.00013 0.00008 -3.08100 D265 3.12506 0.00000 -0.00008 0.00018 0.00010 3.12516 D266 0.05196 0.00000 -0.00008 0.00013 0.00004 0.05201 D267 0.44511 0.00000 -0.00010 -0.00008 -0.00019 0.44492 D268 2.50493 0.00000 -0.00009 -0.00004 -0.00013 2.50480 D269 -1.59130 -0.00001 -0.00007 -0.00016 -0.00023 -1.59154 D270 -2.76711 0.00000 -0.00010 -0.00003 -0.00013 -2.76724 D271 -0.70729 0.00000 -0.00009 0.00001 -0.00007 -0.70736 D272 1.47967 0.00000 -0.00007 -0.00010 -0.00017 1.47949 D273 -1.00033 0.00000 -0.00006 0.00023 0.00018 -1.00015 D274 -3.09085 0.00000 -0.00007 0.00023 0.00016 -3.09068 D275 1.10451 0.00000 -0.00006 0.00021 0.00015 1.10466 D276 1.06979 0.00000 -0.00004 0.00023 0.00019 1.06998 D277 -1.02073 0.00000 -0.00005 0.00023 0.00018 -1.02055 D278 -3.10855 0.00000 -0.00004 0.00021 0.00017 -3.10839 D279 3.10471 0.00000 -0.00005 0.00026 0.00021 3.10492 D280 1.01419 0.00000 -0.00006 0.00026 0.00019 1.01439 D281 -1.07363 0.00000 -0.00005 0.00024 0.00018 -1.07345 D282 -1.15897 0.00000 0.00000 -0.00002 -0.00002 -1.15899 D283 3.04508 0.00000 0.00001 -0.00002 -0.00001 3.04507 D284 0.95047 0.00000 0.00002 -0.00004 -0.00002 0.95045 D285 3.03943 0.00000 -0.00001 -0.00002 -0.00002 3.03941 D286 0.96030 0.00000 0.00001 -0.00002 -0.00001 0.96029 D287 -1.13431 0.00000 0.00001 -0.00003 -0.00002 -1.13433 D288 1.00592 0.00000 0.00000 -0.00005 -0.00005 1.00587 D289 -1.07321 0.00000 0.00001 -0.00005 -0.00004 -1.07325 D290 3.11536 0.00000 0.00002 -0.00007 -0.00005 3.11532 D291 -0.91964 0.00000 -0.00003 -0.00012 -0.00015 -0.91979 D292 -3.00258 0.00000 -0.00004 -0.00013 -0.00017 -3.00274 D293 1.20116 0.00000 -0.00003 -0.00015 -0.00018 1.20098 D294 1.16038 0.00000 -0.00002 -0.00007 -0.00010 1.16028 D295 -0.92256 0.00000 -0.00003 -0.00008 -0.00011 -0.92267 D296 -3.00201 0.00000 -0.00002 -0.00010 -0.00012 -3.00214 D297 -3.09071 0.00000 -0.00005 -0.00003 -0.00008 -3.09079 D298 1.10953 0.00000 -0.00005 -0.00004 -0.00009 1.10944 D299 -0.96992 0.00000 -0.00005 -0.00006 -0.00010 -0.97002 D300 -1.08853 0.00000 0.00006 -0.00007 -0.00001 -1.08854 D301 3.10299 0.00000 0.00004 -0.00004 0.00000 3.10299 D302 1.00789 0.00000 0.00005 -0.00004 0.00001 1.00790 D303 -3.13453 0.00000 0.00007 -0.00015 -0.00008 -3.13462 D304 1.05698 0.00000 0.00005 -0.00012 -0.00007 1.05692 D305 -1.03811 0.00000 0.00006 -0.00012 -0.00006 -1.03818 D306 1.12908 0.00000 0.00006 -0.00019 -0.00013 1.12895 D307 -0.96259 0.00000 0.00005 -0.00016 -0.00011 -0.96270 D308 -3.05769 0.00000 0.00006 -0.00016 -0.00011 -3.05779 Item Value Threshold Converged? Maximum Force 0.000042 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.001588 0.001800 YES RMS Displacement 0.000385 0.001200 YES Predicted change in Energy=-4.186272D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 2.7167 -DE/DX = 0.0 ! ! R2 R(1,3) 2.7167 -DE/DX = 0.0 ! ! R3 R(2,4) 2.0079 -DE/DX = 0.0 ! ! R4 R(2,33) 2.0458 -DE/DX = 0.0 ! ! R5 R(3,62) 2.0079 -DE/DX = 0.0 ! ! R6 R(3,91) 2.0458 -DE/DX = 0.0 ! ! R7 R(4,5) 1.4187 -DE/DX = 0.0 ! ! R8 R(4,12) 1.424 -DE/DX = 0.0 ! ! R9 R(5,6) 1.4044 -DE/DX = 0.0 ! ! R10 R(5,13) 1.5287 -DE/DX = 0.0 ! ! R11 R(6,7) 1.0883 -DE/DX = 0.0 ! ! R12 R(6,8) 1.3905 -DE/DX = 0.0 ! ! R13 R(8,9) 1.0891 -DE/DX = 0.0 ! ! R14 R(8,10) 1.3938 -DE/DX = 0.0 ! ! R15 R(10,11) 1.0873 -DE/DX = 0.0 ! ! R16 R(10,12) 1.401 -DE/DX = 0.0 ! ! R17 R(12,23) 1.5309 -DE/DX = 0.0 ! ! R18 R(13,14) 1.0945 -DE/DX = 0.0 ! ! R19 R(13,15) 1.5417 -DE/DX = 0.0 ! ! R20 R(13,19) 1.5425 -DE/DX = 0.0 ! ! R21 R(15,16) 1.0969 -DE/DX = 0.0 ! ! R22 R(15,17) 1.0972 -DE/DX = 0.0 ! ! R23 R(15,18) 1.0979 -DE/DX = 0.0 ! ! R24 R(19,20) 1.099 -DE/DX = 0.0 ! ! R25 R(19,21) 1.0988 -DE/DX = 0.0 ! ! R26 R(19,22) 1.0971 -DE/DX = 0.0 ! ! R27 R(23,24) 1.0956 -DE/DX = 0.0 ! ! R28 R(23,25) 1.54 -DE/DX = 0.0 ! ! R29 R(23,29) 1.5455 -DE/DX = 0.0 ! ! R30 R(25,26) 1.097 -DE/DX = 0.0 ! ! R31 R(25,27) 1.0978 -DE/DX = 0.0 ! ! R32 R(25,28) 1.0984 -DE/DX = 0.0 ! ! R33 R(29,30) 1.0989 -DE/DX = 0.0 ! ! R34 R(29,31) 1.0992 -DE/DX = 0.0 ! ! R35 R(29,32) 1.0964 -DE/DX = 0.0 ! ! R36 R(33,34) 1.4309 -DE/DX = 0.0 ! ! R37 R(33,41) 1.4314 -DE/DX = 0.0 ! ! R38 R(34,35) 1.4057 -DE/DX = 0.0 ! ! R39 R(34,42) 1.5271 -DE/DX = 0.0 ! ! R40 R(35,36) 1.0883 -DE/DX = 0.0 ! ! R41 R(35,37) 1.3883 -DE/DX = 0.0 ! ! R42 R(37,38) 1.0891 -DE/DX = 0.0 ! ! R43 R(37,39) 1.395 -DE/DX = 0.0 ! ! R44 R(39,40) 1.087 -DE/DX = 0.0 ! ! R45 R(39,41) 1.3984 -DE/DX = 0.0 ! ! R46 R(41,52) 1.5274 -DE/DX = 0.0 ! ! R47 R(42,43) 1.0919 -DE/DX = 0.0 ! ! R48 R(42,44) 1.541 -DE/DX = 0.0 ! ! R49 R(42,48) 1.5438 -DE/DX = 0.0 ! ! R50 R(44,45) 1.0921 -DE/DX = 0.0 ! ! R51 R(44,46) 1.098 -DE/DX = 0.0 ! ! R52 R(44,47) 1.099 -DE/DX = 0.0 ! ! R53 R(48,49) 1.0979 -DE/DX = 0.0 ! ! R54 R(48,50) 1.0984 -DE/DX = 0.0 ! ! R55 R(48,51) 1.0975 -DE/DX = 0.0 ! ! R56 R(52,53) 1.0942 -DE/DX = 0.0 ! ! R57 R(52,54) 1.5384 -DE/DX = 0.0 ! ! R58 R(52,58) 1.5423 -DE/DX = 0.0 ! ! R59 R(54,55) 1.0961 -DE/DX = 0.0 ! ! R60 R(54,56) 1.0976 -DE/DX = 0.0 ! ! R61 R(54,57) 1.0984 -DE/DX = 0.0 ! ! R62 R(58,59) 1.0991 -DE/DX = 0.0 ! ! R63 R(58,60) 1.099 -DE/DX = 0.0 ! ! R64 R(58,61) 1.0962 -DE/DX = 0.0 ! ! R65 R(62,63) 1.4187 -DE/DX = 0.0 ! ! R66 R(62,70) 1.424 -DE/DX = 0.0 ! ! R67 R(63,64) 1.4044 -DE/DX = 0.0 ! ! R68 R(63,71) 1.5287 -DE/DX = 0.0 ! ! R69 R(64,65) 1.0883 -DE/DX = 0.0 ! ! R70 R(64,66) 1.3905 -DE/DX = 0.0 ! ! R71 R(66,67) 1.0891 -DE/DX = 0.0 ! ! R72 R(66,68) 1.3938 -DE/DX = 0.0 ! ! R73 R(68,69) 1.0873 -DE/DX = 0.0 ! ! R74 R(68,70) 1.401 -DE/DX = 0.0 ! ! R75 R(70,81) 1.531 -DE/DX = 0.0 ! ! R76 R(71,72) 1.0945 -DE/DX = 0.0 ! ! R77 R(71,73) 1.5416 -DE/DX = 0.0 ! ! R78 R(71,77) 1.5425 -DE/DX = 0.0 ! ! R79 R(73,74) 1.0969 -DE/DX = 0.0 ! ! R80 R(73,75) 1.0972 -DE/DX = 0.0 ! ! R81 R(73,76) 1.0979 -DE/DX = 0.0 ! ! R82 R(77,78) 1.099 -DE/DX = 0.0 ! ! R83 R(77,79) 1.0988 -DE/DX = 0.0 ! ! R84 R(77,80) 1.0971 -DE/DX = 0.0 ! ! R85 R(81,82) 1.0955 -DE/DX = 0.0 ! ! R86 R(81,83) 1.54 -DE/DX = 0.0 ! ! R87 R(81,87) 1.5455 -DE/DX = 0.0 ! ! R88 R(83,84) 1.097 -DE/DX = 0.0 ! ! R89 R(83,85) 1.0978 -DE/DX = 0.0 ! ! R90 R(83,86) 1.0984 -DE/DX = 0.0 ! ! R91 R(87,88) 1.0989 -DE/DX = 0.0 ! ! R92 R(87,89) 1.0992 -DE/DX = 0.0 ! ! R93 R(87,90) 1.0964 -DE/DX = 0.0 ! ! R94 R(91,92) 1.4309 -DE/DX = 0.0 ! ! R95 R(91,99) 1.4314 -DE/DX = 0.0 ! ! R96 R(92,93) 1.4057 -DE/DX = 0.0 ! ! R97 R(92,100) 1.5271 -DE/DX = 0.0 ! ! R98 R(93,94) 1.0883 -DE/DX = 0.0 ! ! R99 R(93,95) 1.3883 -DE/DX = 0.0 ! ! R100 R(95,96) 1.0891 -DE/DX = 0.0 ! ! R101 R(95,97) 1.395 -DE/DX = 0.0 ! ! R102 R(97,98) 1.087 -DE/DX = 0.0 ! ! R103 R(97,99) 1.3984 -DE/DX = 0.0 ! ! R104 R(99,110) 1.5274 -DE/DX = 0.0 ! ! R105 R(100,101) 1.0919 -DE/DX = 0.0 ! ! R106 R(100,102) 1.541 -DE/DX = 0.0 ! ! R107 R(100,106) 1.5438 -DE/DX = 0.0 ! ! R108 R(102,103) 1.0921 -DE/DX = 0.0 ! ! R109 R(102,104) 1.098 -DE/DX = 0.0 ! ! R110 R(102,105) 1.099 -DE/DX = 0.0 ! ! R111 R(106,107) 1.0979 -DE/DX = 0.0 ! ! R112 R(106,108) 1.0984 -DE/DX = 0.0 ! ! R113 R(106,109) 1.0975 -DE/DX = 0.0 ! ! R114 R(110,111) 1.0942 -DE/DX = 0.0 ! ! R115 R(110,112) 1.5384 -DE/DX = 0.0 ! ! R116 R(110,116) 1.5423 -DE/DX = 0.0 ! ! R117 R(112,113) 1.0961 -DE/DX = 0.0 ! ! R118 R(112,114) 1.0976 -DE/DX = 0.0 ! ! R119 R(112,115) 1.0984 -DE/DX = 0.0 ! ! R120 R(116,117) 1.0991 -DE/DX = 0.0 ! ! R121 R(116,118) 1.099 -DE/DX = 0.0 ! ! R122 R(116,119) 1.0962 -DE/DX = 0.0 ! ! A1 A(2,1,3) 86.9874 -DE/DX = 0.0 ! ! A2 A(1,2,4) 110.9485 -DE/DX = 0.0 ! ! A3 A(1,2,33) 71.91 -DE/DX = 0.0 ! ! A4 A(4,2,33) 104.8216 -DE/DX = 0.0 ! ! A5 A(1,3,62) 110.9536 -DE/DX = 0.0 ! ! A6 A(1,3,91) 71.9229 -DE/DX = 0.0 ! ! A7 A(62,3,91) 104.8171 -DE/DX = 0.0 ! ! A8 A(2,4,5) 121.6376 -DE/DX = 0.0 ! ! A9 A(2,4,12) 118.1963 -DE/DX = 0.0 ! ! A10 A(5,4,12) 119.6926 -DE/DX = 0.0 ! ! A11 A(4,5,6) 118.9751 -DE/DX = 0.0 ! ! A12 A(4,5,13) 123.9491 -DE/DX = 0.0 ! ! A13 A(6,5,13) 117.0629 -DE/DX = 0.0 ! ! A14 A(5,6,7) 119.1107 -DE/DX = 0.0 ! ! A15 A(5,6,8) 121.4017 -DE/DX = 0.0 ! ! A16 A(7,6,8) 119.4874 -DE/DX = 0.0 ! ! A17 A(6,8,9) 120.326 -DE/DX = 0.0 ! ! A18 A(6,8,10) 119.4326 -DE/DX = 0.0 ! ! A19 A(9,8,10) 120.2336 -DE/DX = 0.0 ! ! A20 A(8,10,11) 119.1356 -DE/DX = 0.0 ! ! A21 A(8,10,12) 121.3372 -DE/DX = 0.0 ! ! A22 A(11,10,12) 119.5271 -DE/DX = 0.0 ! ! A23 A(4,12,10) 119.0073 -DE/DX = 0.0 ! ! A24 A(4,12,23) 122.1311 -DE/DX = 0.0 ! ! A25 A(10,12,23) 118.7393 -DE/DX = 0.0 ! ! A26 A(5,13,14) 108.8201 -DE/DX = 0.0 ! ! A27 A(5,13,15) 112.9206 -DE/DX = 0.0 ! ! A28 A(5,13,19) 110.8932 -DE/DX = 0.0 ! ! A29 A(14,13,15) 105.7997 -DE/DX = 0.0 ! ! A30 A(14,13,19) 107.9904 -DE/DX = 0.0 ! ! A31 A(15,13,19) 110.1674 -DE/DX = 0.0 ! ! A32 A(13,15,16) 110.9679 -DE/DX = 0.0 ! ! A33 A(13,15,17) 109.2516 -DE/DX = 0.0 ! ! A34 A(13,15,18) 111.6044 -DE/DX = 0.0 ! ! A35 A(16,15,17) 108.5464 -DE/DX = 0.0 ! ! A36 A(16,15,18) 108.2454 -DE/DX = 0.0 ! ! A37 A(17,15,18) 108.134 -DE/DX = 0.0 ! ! A38 A(13,19,20) 110.0782 -DE/DX = 0.0 ! ! A39 A(13,19,21) 110.3667 -DE/DX = 0.0 ! ! A40 A(13,19,22) 111.4705 -DE/DX = 0.0 ! ! A41 A(20,19,21) 108.559 -DE/DX = 0.0 ! ! A42 A(20,19,22) 107.9162 -DE/DX = 0.0 ! ! A43 A(21,19,22) 108.3616 -DE/DX = 0.0 ! ! A44 A(12,23,24) 108.4613 -DE/DX = 0.0 ! ! A45 A(12,23,25) 115.1794 -DE/DX = 0.0 ! ! A46 A(12,23,29) 109.0365 -DE/DX = 0.0 ! ! A47 A(24,23,25) 106.4197 -DE/DX = 0.0 ! ! A48 A(24,23,29) 108.0179 -DE/DX = 0.0 ! ! A49 A(25,23,29) 109.4824 -DE/DX = 0.0 ! ! A50 A(23,25,26) 111.9965 -DE/DX = 0.0 ! ! A51 A(23,25,27) 109.0725 -DE/DX = 0.0 ! ! A52 A(23,25,28) 111.6541 -DE/DX = 0.0 ! ! A53 A(26,25,27) 108.283 -DE/DX = 0.0 ! ! A54 A(26,25,28) 108.2642 -DE/DX = 0.0 ! ! A55 A(27,25,28) 107.4125 -DE/DX = 0.0 ! ! A56 A(23,29,30) 109.7486 -DE/DX = 0.0 ! ! A57 A(23,29,31) 110.5199 -DE/DX = 0.0 ! ! A58 A(23,29,32) 111.0633 -DE/DX = 0.0 ! ! A59 A(30,29,31) 108.4455 -DE/DX = 0.0 ! ! A60 A(30,29,32) 108.4514 -DE/DX = 0.0 ! ! A61 A(31,29,32) 108.543 -DE/DX = 0.0 ! ! A62 A(2,33,34) 125.6967 -DE/DX = 0.0 ! ! A63 A(2,33,41) 115.3326 -DE/DX = 0.0 ! ! A64 A(34,33,41) 118.939 -DE/DX = 0.0 ! ! A65 A(33,34,35) 119.0171 -DE/DX = 0.0 ! ! A66 A(33,34,42) 124.4731 -DE/DX = 0.0 ! ! A67 A(35,34,42) 116.5094 -DE/DX = 0.0 ! ! A68 A(34,35,36) 118.6853 -DE/DX = 0.0 ! ! A69 A(34,35,37) 121.6608 -DE/DX = 0.0 ! ! A70 A(36,35,37) 119.652 -DE/DX = 0.0 ! ! A71 A(35,37,38) 120.354 -DE/DX = 0.0 ! ! A72 A(35,37,39) 119.425 -DE/DX = 0.0 ! ! A73 A(38,37,39) 120.217 -DE/DX = 0.0 ! ! A74 A(37,39,40) 119.2815 -DE/DX = 0.0 ! ! A75 A(37,39,41) 121.4355 -DE/DX = 0.0 ! ! A76 A(40,39,41) 119.2812 -DE/DX = 0.0 ! ! A77 A(33,41,39) 119.4183 -DE/DX = 0.0 ! ! A78 A(33,41,52) 122.3389 -DE/DX = 0.0 ! ! A79 A(39,41,52) 118.1208 -DE/DX = 0.0 ! ! A80 A(34,42,43) 108.5222 -DE/DX = 0.0 ! ! A81 A(34,42,44) 111.1394 -DE/DX = 0.0 ! ! A82 A(34,42,48) 112.4406 -DE/DX = 0.0 ! ! A83 A(43,42,44) 107.4807 -DE/DX = 0.0 ! ! A84 A(43,42,48) 107.6089 -DE/DX = 0.0 ! ! A85 A(44,42,48) 109.4587 -DE/DX = 0.0 ! ! A86 A(42,44,45) 111.1382 -DE/DX = 0.0 ! ! A87 A(42,44,46) 110.0513 -DE/DX = 0.0 ! ! A88 A(42,44,47) 110.2188 -DE/DX = 0.0 ! ! A89 A(45,44,46) 108.1504 -DE/DX = 0.0 ! ! A90 A(45,44,47) 108.7148 -DE/DX = 0.0 ! ! A91 A(46,44,47) 108.4963 -DE/DX = 0.0 ! ! A92 A(42,48,49) 111.3123 -DE/DX = 0.0 ! ! A93 A(42,48,50) 109.5137 -DE/DX = 0.0 ! ! A94 A(42,48,51) 111.4141 -DE/DX = 0.0 ! ! A95 A(49,48,50) 107.8169 -DE/DX = 0.0 ! ! A96 A(49,48,51) 108.1928 -DE/DX = 0.0 ! ! A97 A(50,48,51) 108.4789 -DE/DX = 0.0 ! ! A98 A(41,52,53) 108.2234 -DE/DX = 0.0 ! ! A99 A(41,52,54) 114.2132 -DE/DX = 0.0 ! ! A100 A(41,52,58) 109.4265 -DE/DX = 0.0 ! ! A101 A(53,52,54) 106.1876 -DE/DX = 0.0 ! ! A102 A(53,52,58) 107.3474 -DE/DX = 0.0 ! ! A103 A(54,52,58) 111.1346 -DE/DX = 0.0 ! ! A104 A(52,54,55) 111.3117 -DE/DX = 0.0 ! ! A105 A(52,54,56) 109.162 -DE/DX = 0.0 ! ! A106 A(52,54,57) 112.0715 -DE/DX = 0.0 ! ! A107 A(55,54,56) 108.1787 -DE/DX = 0.0 ! ! A108 A(55,54,57) 108.3411 -DE/DX = 0.0 ! ! A109 A(56,54,57) 107.6348 -DE/DX = 0.0 ! ! A110 A(52,58,59) 110.2866 -DE/DX = 0.0 ! ! A111 A(52,58,60) 110.3631 -DE/DX = 0.0 ! ! A112 A(52,58,61) 110.6429 -DE/DX = 0.0 ! ! A113 A(59,58,60) 108.478 -DE/DX = 0.0 ! ! A114 A(59,58,61) 108.5552 -DE/DX = 0.0 ! ! A115 A(60,58,61) 108.4509 -DE/DX = 0.0 ! ! A116 A(3,62,63) 121.6393 -DE/DX = 0.0 ! ! A117 A(3,62,70) 118.1943 -DE/DX = 0.0 ! ! A118 A(63,62,70) 119.6929 -DE/DX = 0.0 ! ! A119 A(62,63,64) 118.9748 -DE/DX = 0.0 ! ! A120 A(62,63,71) 123.948 -DE/DX = 0.0 ! ! A121 A(64,63,71) 117.0642 -DE/DX = 0.0 ! ! A122 A(63,64,65) 119.1114 -DE/DX = 0.0 ! ! A123 A(63,64,66) 121.4022 -DE/DX = 0.0 ! ! A124 A(65,64,66) 119.4861 -DE/DX = 0.0 ! ! A125 A(64,66,67) 120.326 -DE/DX = 0.0 ! ! A126 A(64,66,68) 119.4325 -DE/DX = 0.0 ! ! A127 A(67,66,68) 120.2338 -DE/DX = 0.0 ! ! A128 A(66,68,69) 119.135 -DE/DX = 0.0 ! ! A129 A(66,68,70) 121.3372 -DE/DX = 0.0 ! ! A130 A(69,68,70) 119.5277 -DE/DX = 0.0 ! ! A131 A(62,70,68) 119.0074 -DE/DX = 0.0 ! ! A132 A(62,70,81) 122.1301 -DE/DX = 0.0 ! ! A133 A(68,70,81) 118.7401 -DE/DX = 0.0 ! ! A134 A(63,71,72) 108.8217 -DE/DX = 0.0 ! ! A135 A(63,71,73) 112.9222 -DE/DX = 0.0 ! ! A136 A(63,71,77) 110.8892 -DE/DX = 0.0 ! ! A137 A(72,71,73) 105.7977 -DE/DX = 0.0 ! ! A138 A(72,71,77) 107.9885 -DE/DX = 0.0 ! ! A139 A(73,71,77) 110.172 -DE/DX = 0.0 ! ! A140 A(71,73,74) 110.9622 -DE/DX = 0.0 ! ! A141 A(71,73,75) 109.2518 -DE/DX = 0.0 ! ! A142 A(71,73,76) 111.609 -DE/DX = 0.0 ! ! A143 A(74,73,75) 108.5443 -DE/DX = 0.0 ! ! A144 A(74,73,76) 108.2467 -DE/DX = 0.0 ! ! A145 A(75,73,76) 108.1355 -DE/DX = 0.0 ! ! A146 A(71,77,78) 110.0821 -DE/DX = 0.0 ! ! A147 A(71,77,79) 110.3662 -DE/DX = 0.0 ! ! A148 A(71,77,80) 111.4663 -DE/DX = 0.0 ! ! A149 A(78,77,79) 108.5594 -DE/DX = 0.0 ! ! A150 A(78,77,80) 107.9159 -DE/DX = 0.0 ! ! A151 A(79,77,80) 108.3625 -DE/DX = 0.0 ! ! A152 A(70,81,82) 108.4602 -DE/DX = 0.0 ! ! A153 A(70,81,83) 115.1844 -DE/DX = 0.0 ! ! A154 A(70,81,87) 109.0353 -DE/DX = 0.0 ! ! A155 A(82,81,83) 106.4162 -DE/DX = 0.0 ! ! A156 A(82,81,87) 108.0144 -DE/DX = 0.0 ! ! A157 A(83,81,87) 109.4861 -DE/DX = 0.0 ! ! A158 A(81,83,84) 111.9951 -DE/DX = 0.0 ! ! A159 A(81,83,85) 109.0707 -DE/DX = 0.0 ! ! A160 A(81,83,86) 111.6569 -DE/DX = 0.0 ! ! A161 A(84,83,85) 108.2821 -DE/DX = 0.0 ! ! A162 A(84,83,86) 108.2668 -DE/DX = 0.0 ! ! A163 A(85,83,86) 107.4112 -DE/DX = 0.0 ! ! A164 A(81,87,88) 109.751 -DE/DX = 0.0 ! ! A165 A(81,87,89) 110.5203 -DE/DX = 0.0 ! ! A166 A(81,87,90) 111.0595 -DE/DX = 0.0 ! ! A167 A(88,87,89) 108.4461 -DE/DX = 0.0 ! ! A168 A(88,87,90) 108.4511 -DE/DX = 0.0 ! ! A169 A(89,87,90) 108.5438 -DE/DX = 0.0 ! ! A170 A(3,91,92) 125.6949 -DE/DX = 0.0 ! ! A171 A(3,91,99) 115.3343 -DE/DX = 0.0 ! ! A172 A(92,91,99) 118.9393 -DE/DX = 0.0 ! ! A173 A(91,92,93) 119.0177 -DE/DX = 0.0 ! ! A174 A(91,92,100) 124.4709 -DE/DX = 0.0 ! ! A175 A(93,92,100) 116.5111 -DE/DX = 0.0 ! ! A176 A(92,93,94) 118.687 -DE/DX = 0.0 ! ! A177 A(92,93,95) 121.6607 -DE/DX = 0.0 ! ! A178 A(94,93,95) 119.6504 -DE/DX = 0.0 ! ! A179 A(93,95,96) 120.3534 -DE/DX = 0.0 ! ! A180 A(93,95,97) 119.4246 -DE/DX = 0.0 ! ! A181 A(96,95,97) 120.2181 -DE/DX = 0.0 ! ! A182 A(95,97,98) 119.2813 -DE/DX = 0.0 ! ! A183 A(95,97,99) 121.4361 -DE/DX = 0.0 ! ! A184 A(98,97,99) 119.2807 -DE/DX = 0.0 ! ! A185 A(91,99,97) 119.4176 -DE/DX = 0.0 ! ! A186 A(91,99,110) 122.3382 -DE/DX = 0.0 ! ! A187 A(97,99,110) 118.122 -DE/DX = 0.0 ! ! A188 A(92,100,101) 108.5203 -DE/DX = 0.0 ! ! A189 A(92,100,102) 111.1404 -DE/DX = 0.0 ! ! A190 A(92,100,106) 112.4418 -DE/DX = 0.0 ! ! A191 A(101,100,102) 107.4811 -DE/DX = 0.0 ! ! A192 A(101,100,106) 107.6088 -DE/DX = 0.0 ! ! A193 A(102,100,106) 109.458 -DE/DX = 0.0 ! ! A194 A(100,102,103) 111.137 -DE/DX = 0.0 ! ! A195 A(100,102,104) 110.0495 -DE/DX = 0.0 ! ! A196 A(100,102,105) 110.2183 -DE/DX = 0.0 ! ! A197 A(103,102,104) 108.1515 -DE/DX = 0.0 ! ! A198 A(103,102,105) 108.717 -DE/DX = 0.0 ! ! A199 A(104,102,105) 108.4967 -DE/DX = 0.0 ! ! A200 A(100,106,107) 111.3137 -DE/DX = 0.0 ! ! A201 A(100,106,108) 109.5128 -DE/DX = 0.0 ! ! A202 A(100,106,109) 111.4124 -DE/DX = 0.0 ! ! A203 A(107,106,108) 107.8175 -DE/DX = 0.0 ! ! A204 A(107,106,109) 108.1922 -DE/DX = 0.0 ! ! A205 A(108,106,109) 108.4801 -DE/DX = 0.0 ! ! A206 A(99,110,111) 108.2205 -DE/DX = 0.0 ! ! A207 A(99,110,112) 114.2138 -DE/DX = 0.0 ! ! A208 A(99,110,116) 109.4262 -DE/DX = 0.0 ! ! A209 A(111,110,112) 106.1836 -DE/DX = 0.0 ! ! A210 A(111,110,116) 107.3487 -DE/DX = 0.0 ! ! A211 A(112,110,116) 111.1397 -DE/DX = 0.0 ! ! A212 A(110,112,113) 111.3099 -DE/DX = 0.0 ! ! A213 A(110,112,114) 109.1582 -DE/DX = 0.0 ! ! A214 A(110,112,115) 112.0777 -DE/DX = 0.0 ! ! A215 A(113,112,114) 108.1795 -DE/DX = 0.0 ! ! A216 A(113,112,115) 108.3395 -DE/DX = 0.0 ! ! A217 A(114,112,115) 107.635 -DE/DX = 0.0 ! ! A218 A(110,116,117) 110.2876 -DE/DX = 0.0 ! ! A219 A(110,116,118) 110.3654 -DE/DX = 0.0 ! ! A220 A(110,116,119) 110.6407 -DE/DX = 0.0 ! ! A221 A(117,116,118) 108.4769 -DE/DX = 0.0 ! ! A222 A(117,116,119) 108.5535 -DE/DX = 0.0 ! ! A223 A(118,116,119) 108.4524 -DE/DX = 0.0 ! ! D1 D(3,1,2,4) -157.8932 -DE/DX = 0.0 ! ! D2 D(3,1,2,33) 102.7197 -DE/DX = 0.0 ! ! D3 D(2,1,3,62) -157.9027 -DE/DX = 0.0 ! ! D4 D(2,1,3,91) 102.7123 -DE/DX = 0.0 ! ! D5 D(1,2,4,5) 48.3355 -DE/DX = 0.0 ! ! D6 D(1,2,4,12) -139.5876 -DE/DX = 0.0 ! ! D7 D(33,2,4,5) 124.2938 -DE/DX = 0.0 ! ! D8 D(33,2,4,12) -63.6293 -DE/DX = 0.0 ! ! D9 D(1,2,33,34) 75.2453 -DE/DX = 0.0 ! ! D10 D(1,2,33,41) -102.6722 -DE/DX = 0.0 ! ! D11 D(4,2,33,34) -32.3701 -DE/DX = 0.0 ! ! D12 D(4,2,33,41) 149.7124 -DE/DX = 0.0 ! ! D13 D(1,3,62,63) 48.3186 -DE/DX = 0.0 ! ! D14 D(1,3,62,70) -139.6045 -DE/DX = 0.0 ! ! D15 D(91,3,62,63) 124.2903 -DE/DX = 0.0 ! ! D16 D(91,3,62,70) -63.6327 -DE/DX = 0.0 ! ! D17 D(1,3,91,92) 75.2421 -DE/DX = 0.0 ! ! D18 D(1,3,91,99) -102.6844 -DE/DX = 0.0 ! ! D19 D(62,3,91,92) -32.3822 -DE/DX = 0.0 ! ! D20 D(62,3,91,99) 149.6912 -DE/DX = 0.0 ! ! D21 D(2,4,5,6) 176.4247 -DE/DX = 0.0 ! ! D22 D(2,4,5,13) -4.9233 -DE/DX = 0.0 ! ! D23 D(12,4,5,6) 4.4639 -DE/DX = 0.0 ! ! D24 D(12,4,5,13) -176.8841 -DE/DX = 0.0 ! ! D25 D(2,4,12,10) -176.0398 -DE/DX = 0.0 ! ! D26 D(2,4,12,23) -0.1132 -DE/DX = 0.0 ! ! D27 D(5,4,12,10) -3.8041 -DE/DX = 0.0 ! ! D28 D(5,4,12,23) 172.1225 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) 178.1904 -DE/DX = 0.0 ! ! D30 D(4,5,6,8) -1.9917 -DE/DX = 0.0 ! ! D31 D(13,5,6,7) -0.5539 -DE/DX = 0.0 ! ! D32 D(13,5,6,8) 179.264 -DE/DX = 0.0 ! ! D33 D(4,5,13,14) 14.0561 -DE/DX = 0.0 ! ! D34 D(4,5,13,15) 131.2127 -DE/DX = 0.0 ! ! D35 D(4,5,13,19) -104.5881 -DE/DX = 0.0 ! ! D36 D(6,5,13,14) -167.2682 -DE/DX = 0.0 ! ! D37 D(6,5,13,15) -50.1115 -DE/DX = 0.0 ! ! D38 D(6,5,13,19) 74.0876 -DE/DX = 0.0 ! ! D39 D(5,6,8,9) 179.8414 -DE/DX = 0.0 ! ! D40 D(5,6,8,10) -1.1693 -DE/DX = 0.0 ! ! D41 D(7,6,8,9) -0.3415 -DE/DX = 0.0 ! ! D42 D(7,6,8,10) 178.6479 -DE/DX = 0.0 ! ! D43 D(6,8,10,11) -178.2386 -DE/DX = 0.0 ! ! D44 D(6,8,10,12) 1.8604 -DE/DX = 0.0 ! ! D45 D(9,8,10,11) 0.7516 -DE/DX = 0.0 ! ! D46 D(9,8,10,12) -179.1493 -DE/DX = 0.0 ! ! D47 D(8,10,12,4) 0.6317 -DE/DX = 0.0 ! ! D48 D(8,10,12,23) -175.4344 -DE/DX = 0.0 ! ! D49 D(11,10,12,4) -179.2688 -DE/DX = 0.0 ! ! D50 D(11,10,12,23) 4.6651 -DE/DX = 0.0 ! ! D51 D(4,12,23,24) 34.2197 -DE/DX = 0.0 ! ! D52 D(4,12,23,25) 153.3139 -DE/DX = 0.0 ! ! D53 D(4,12,23,29) -83.1771 -DE/DX = 0.0 ! ! D54 D(10,12,23,24) -149.8431 -DE/DX = 0.0 ! ! D55 D(10,12,23,25) -30.749 -DE/DX = 0.0 ! ! D56 D(10,12,23,29) 92.76 -DE/DX = 0.0 ! ! D57 D(5,13,15,16) -54.2217 -DE/DX = 0.0 ! ! D58 D(5,13,15,17) -173.8679 -DE/DX = 0.0 ! ! D59 D(5,13,15,18) 66.6012 -DE/DX = 0.0 ! ! D60 D(14,13,15,16) 64.7026 -DE/DX = 0.0 ! ! D61 D(14,13,15,17) -54.9436 -DE/DX = 0.0 ! ! D62 D(14,13,15,18) -174.4745 -DE/DX = 0.0 ! ! D63 D(19,13,15,16) -178.8179 -DE/DX = 0.0 ! ! D64 D(19,13,15,17) 61.536 -DE/DX = 0.0 ! ! D65 D(19,13,15,18) -57.9949 -DE/DX = 0.0 ! ! D66 D(5,13,19,20) -64.4497 -DE/DX = 0.0 ! ! D67 D(5,13,19,21) 175.7375 -DE/DX = 0.0 ! ! D68 D(5,13,19,22) 55.2674 -DE/DX = 0.0 ! ! D69 D(14,13,19,20) 176.4058 -DE/DX = 0.0 ! ! D70 D(14,13,19,21) 56.5931 -DE/DX = 0.0 ! ! D71 D(14,13,19,22) -63.8771 -DE/DX = 0.0 ! ! D72 D(15,13,19,20) 61.3034 -DE/DX = 0.0 ! ! D73 D(15,13,19,21) -58.5094 -DE/DX = 0.0 ! ! D74 D(15,13,19,22) -178.9795 -DE/DX = 0.0 ! ! D75 D(12,23,25,26) -52.6398 -DE/DX = 0.0 ! ! D76 D(12,23,25,27) -172.4849 -DE/DX = 0.0 ! ! D77 D(12,23,25,28) 68.9642 -DE/DX = 0.0 ! ! D78 D(24,23,25,26) 67.5809 -DE/DX = 0.0 ! ! D79 D(24,23,25,27) -52.2642 -DE/DX = 0.0 ! ! D80 D(24,23,25,28) -170.8151 -DE/DX = 0.0 ! ! D81 D(29,23,25,26) -175.9125 -DE/DX = 0.0 ! ! D82 D(29,23,25,27) 64.2424 -DE/DX = 0.0 ! ! D83 D(29,23,25,28) -54.3084 -DE/DX = 0.0 ! ! D84 D(12,23,29,30) -63.3515 -DE/DX = 0.0 ! ! D85 D(12,23,29,31) 177.0895 -DE/DX = 0.0 ! ! D86 D(12,23,29,32) 56.5575 -DE/DX = 0.0 ! ! D87 D(24,23,29,30) 178.9714 -DE/DX = 0.0 ! ! D88 D(24,23,29,31) 59.4124 -DE/DX = 0.0 ! ! D89 D(24,23,29,32) -61.1197 -DE/DX = 0.0 ! ! D90 D(25,23,29,30) 63.4803 -DE/DX = 0.0 ! ! D91 D(25,23,29,31) -56.0787 -DE/DX = 0.0 ! ! D92 D(25,23,29,32) -176.6108 -DE/DX = 0.0 ! ! D93 D(2,33,34,35) 178.3632 -DE/DX = 0.0 ! ! D94 D(2,33,34,42) -1.4039 -DE/DX = 0.0 ! ! D95 D(41,33,34,35) -3.7876 -DE/DX = 0.0 ! ! D96 D(41,33,34,42) 176.4453 -DE/DX = 0.0 ! ! D97 D(2,33,41,39) -178.8991 -DE/DX = 0.0 ! ! D98 D(2,33,41,52) -2.9909 -DE/DX = 0.0 ! ! D99 D(34,33,41,39) 3.0333 -DE/DX = 0.0 ! ! D100 D(34,33,41,52) 178.9415 -DE/DX = 0.0 ! ! D101 D(33,34,35,36) -178.4885 -DE/DX = 0.0 ! ! D102 D(33,34,35,37) 2.0176 -DE/DX = 0.0 ! ! D103 D(42,34,35,36) 1.2969 -DE/DX = 0.0 ! ! D104 D(42,34,35,37) -178.1969 -DE/DX = 0.0 ! ! D105 D(33,34,42,43) -7.3602 -DE/DX = 0.0 ! ! D106 D(33,34,42,44) 110.6216 -DE/DX = 0.0 ! ! D107 D(33,34,42,48) -126.2776 -DE/DX = 0.0 ! ! D108 D(35,34,42,43) 172.8674 -DE/DX = 0.0 ! ! D109 D(35,34,42,44) -69.1508 -DE/DX = 0.0 ! ! D110 D(35,34,42,48) 53.95 -DE/DX = 0.0 ! ! D111 D(34,35,37,38) 179.8664 -DE/DX = 0.0 ! ! D112 D(34,35,37,39) 0.5863 -DE/DX = 0.0 ! ! D113 D(36,35,37,38) 0.3774 -DE/DX = 0.0 ! ! D114 D(36,35,37,39) -178.9027 -DE/DX = 0.0 ! ! D115 D(35,37,39,40) 179.0995 -DE/DX = 0.0 ! ! D116 D(35,37,39,41) -1.3907 -DE/DX = 0.0 ! ! D117 D(38,37,39,40) -0.1816 -DE/DX = 0.0 ! ! D118 D(38,37,39,41) 179.3282 -DE/DX = 0.0 ! ! D119 D(37,39,41,33) -0.4486 -DE/DX = 0.0 ! ! D120 D(37,39,41,52) -176.529 -DE/DX = 0.0 ! ! D121 D(40,39,41,33) 179.0613 -DE/DX = 0.0 ! ! D122 D(40,39,41,52) 2.9808 -DE/DX = 0.0 ! ! D123 D(33,41,52,53) 25.4964 -DE/DX = 0.0 ! ! D124 D(33,41,52,54) 143.5223 -DE/DX = 0.0 ! ! D125 D(33,41,52,58) -91.1815 -DE/DX = 0.0 ! ! D126 D(39,41,52,53) -158.5448 -DE/DX = 0.0 ! ! D127 D(39,41,52,54) -40.5188 -DE/DX = 0.0 ! ! D128 D(39,41,52,58) 84.7774 -DE/DX = 0.0 ! ! D129 D(34,42,44,45) -57.3147 -DE/DX = 0.0 ! ! D130 D(34,42,44,46) -177.0934 -DE/DX = 0.0 ! ! D131 D(34,42,44,47) 63.282 -DE/DX = 0.0 ! ! D132 D(43,42,44,45) 61.2957 -DE/DX = 0.0 ! ! D133 D(43,42,44,46) -58.483 -DE/DX = 0.0 ! ! D134 D(43,42,44,47) -178.1075 -DE/DX = 0.0 ! ! D135 D(48,42,44,45) 177.8885 -DE/DX = 0.0 ! ! D136 D(48,42,44,46) 58.1098 -DE/DX = 0.0 ! ! D137 D(48,42,44,47) -61.5148 -DE/DX = 0.0 ! ! D138 D(34,42,48,49) -66.4067 -DE/DX = 0.0 ! ! D139 D(34,42,48,50) 174.4688 -DE/DX = 0.0 ! ! D140 D(34,42,48,51) 54.4563 -DE/DX = 0.0 ! ! D141 D(43,42,48,49) 174.1425 -DE/DX = 0.0 ! ! D142 D(43,42,48,50) 55.0181 -DE/DX = 0.0 ! ! D143 D(43,42,48,51) -64.9945 -DE/DX = 0.0 ! ! D144 D(44,42,48,49) 57.6309 -DE/DX = 0.0 ! ! D145 D(44,42,48,50) -61.4935 -DE/DX = 0.0 ! ! D146 D(44,42,48,51) 178.4939 -DE/DX = 0.0 ! ! D147 D(41,52,54,55) -52.6967 -DE/DX = 0.0 ! ! D148 D(41,52,54,56) -172.043 -DE/DX = 0.0 ! ! D149 D(41,52,54,57) 68.8147 -DE/DX = 0.0 ! ! D150 D(53,52,54,55) 66.4854 -DE/DX = 0.0 ! ! D151 D(53,52,54,56) -52.8609 -DE/DX = 0.0 ! ! D152 D(53,52,54,57) -172.0032 -DE/DX = 0.0 ! ! D153 D(58,52,54,55) -177.0861 -DE/DX = 0.0 ! ! D154 D(58,52,54,56) 63.5676 -DE/DX = 0.0 ! ! D155 D(58,52,54,57) -55.5748 -DE/DX = 0.0 ! ! D156 D(41,52,58,59) -62.3679 -DE/DX = 0.0 ! ! D157 D(41,52,58,60) 177.7893 -DE/DX = 0.0 ! ! D158 D(41,52,58,61) 57.751 -DE/DX = 0.0 ! ! D159 D(53,52,58,59) -179.5983 -DE/DX = 0.0 ! ! D160 D(53,52,58,60) 60.5588 -DE/DX = 0.0 ! ! D161 D(53,52,58,61) -59.4795 -DE/DX = 0.0 ! ! D162 D(54,52,58,59) 64.6875 -DE/DX = 0.0 ! ! D163 D(54,52,58,60) -55.1554 -DE/DX = 0.0 ! ! D164 D(54,52,58,61) -175.1937 -DE/DX = 0.0 ! ! D165 D(3,62,63,64) 176.4177 -DE/DX = 0.0 ! ! D166 D(3,62,63,71) -4.9352 -DE/DX = 0.0 ! ! D167 D(70,62,63,64) 4.4569 -DE/DX = 0.0 ! ! D168 D(70,62,63,71) -176.896 -DE/DX = 0.0 ! ! D169 D(3,62,70,68) -176.0321 -DE/DX = 0.0 ! ! D170 D(3,62,70,81) -0.1074 -DE/DX = 0.0 ! ! D171 D(63,62,70,68) -3.7961 -DE/DX = 0.0 ! ! D172 D(63,62,70,81) 172.1286 -DE/DX = 0.0 ! ! D173 D(62,63,64,65) 178.1935 -DE/DX = 0.0 ! ! D174 D(62,63,64,66) -1.9892 -DE/DX = 0.0 ! ! D175 D(71,63,64,65) -0.5462 -DE/DX = 0.0 ! ! D176 D(71,63,64,66) 179.2712 -DE/DX = 0.0 ! ! D177 D(62,63,71,72) 14.0675 -DE/DX = 0.0 ! ! D178 D(62,63,71,73) 131.2236 -DE/DX = 0.0 ! ! D179 D(62,63,71,77) -104.573 -DE/DX = 0.0 ! ! D180 D(64,63,71,72) -167.2617 -DE/DX = 0.0 ! ! D181 D(64,63,71,73) -50.1055 -DE/DX = 0.0 ! ! D182 D(64,63,71,77) 74.0978 -DE/DX = 0.0 ! ! D183 D(63,64,66,67) 179.8406 -DE/DX = 0.0 ! ! D184 D(63,64,66,68) -1.1685 -DE/DX = 0.0 ! ! D185 D(65,64,66,67) -0.3428 -DE/DX = 0.0 ! ! D186 D(65,64,66,68) 178.6482 -DE/DX = 0.0 ! ! D187 D(64,66,68,69) -178.2422 -DE/DX = 0.0 ! ! D188 D(64,66,68,70) 1.8607 -DE/DX = 0.0 ! ! D189 D(67,66,68,69) 0.7497 -DE/DX = 0.0 ! ! D190 D(67,66,68,70) -179.1475 -DE/DX = 0.0 ! ! D191 D(66,68,70,62) 0.6271 -DE/DX = 0.0 ! ! D192 D(66,68,70,81) -175.4371 -DE/DX = 0.0 ! ! D193 D(69,68,70,62) -179.2697 -DE/DX = 0.0 ! ! D194 D(69,68,70,81) 4.6661 -DE/DX = 0.0 ! ! D195 D(62,70,81,82) 34.2082 -DE/DX = 0.0 ! ! D196 D(62,70,81,83) 153.3002 -DE/DX = 0.0 ! ! D197 D(62,70,81,87) -83.1832 -DE/DX = 0.0 ! ! D198 D(68,70,81,82) -149.8566 -DE/DX = 0.0 ! ! D199 D(68,70,81,83) -30.7646 -DE/DX = 0.0 ! ! D200 D(68,70,81,87) 92.752 -DE/DX = 0.0 ! ! D201 D(63,71,73,74) -54.2374 -DE/DX = 0.0 ! ! D202 D(63,71,73,75) -173.8777 -DE/DX = 0.0 ! ! D203 D(63,71,73,76) 66.5865 -DE/DX = 0.0 ! ! D204 D(72,71,73,74) 64.6885 -DE/DX = 0.0 ! ! D205 D(72,71,73,75) -54.9519 -DE/DX = 0.0 ! ! D206 D(72,71,73,76) -174.4877 -DE/DX = 0.0 ! ! D207 D(77,71,73,74) -178.833 -DE/DX = 0.0 ! ! D208 D(77,71,73,75) 61.5266 -DE/DX = 0.0 ! ! D209 D(77,71,73,76) -58.0092 -DE/DX = 0.0 ! ! D210 D(63,71,77,78) -64.4607 -DE/DX = 0.0 ! ! D211 D(63,71,77,79) 175.7239 -DE/DX = 0.0 ! ! D212 D(63,71,77,80) 55.2558 -DE/DX = 0.0 ! ! D213 D(72,71,77,78) 176.3963 -DE/DX = 0.0 ! ! D214 D(72,71,77,79) 56.581 -DE/DX = 0.0 ! ! D215 D(72,71,77,80) -63.8871 -DE/DX = 0.0 ! ! D216 D(73,71,77,78) 61.2949 -DE/DX = 0.0 ! ! D217 D(73,71,77,79) -58.5205 -DE/DX = 0.0 ! ! D218 D(73,71,77,80) -178.9886 -DE/DX = 0.0 ! ! D219 D(70,81,83,84) -52.6402 -DE/DX = 0.0 ! ! D220 D(70,81,83,85) -172.482 -DE/DX = 0.0 ! ! D221 D(70,81,83,86) 68.9682 -DE/DX = 0.0 ! ! D222 D(82,81,83,84) 67.5795 -DE/DX = 0.0 ! ! D223 D(82,81,83,85) -52.2622 -DE/DX = 0.0 ! ! D224 D(82,81,83,86) -170.812 -DE/DX = 0.0 ! ! D225 D(87,81,83,84) -175.9179 -DE/DX = 0.0 ! ! D226 D(87,81,83,85) 64.2403 -DE/DX = 0.0 ! ! D227 D(87,81,83,86) -54.3095 -DE/DX = 0.0 ! ! D228 D(70,81,87,88) -63.3673 -DE/DX = 0.0 ! ! D229 D(70,81,87,89) 177.0711 -DE/DX = 0.0 ! ! D230 D(70,81,87,90) 56.5403 -DE/DX = 0.0 ! ! D231 D(82,81,87,88) 178.9594 -DE/DX = 0.0 ! ! D232 D(82,81,87,89) 59.3979 -DE/DX = 0.0 ! ! D233 D(82,81,87,90) -61.133 -DE/DX = 0.0 ! ! D234 D(83,81,87,88) 63.4725 -DE/DX = 0.0 ! ! D235 D(83,81,87,89) -56.0891 -DE/DX = 0.0 ! ! D236 D(83,81,87,90) -176.6199 -DE/DX = 0.0 ! ! D237 D(3,91,92,93) 178.3611 -DE/DX = 0.0 ! ! D238 D(3,91,92,100) -1.4021 -DE/DX = 0.0 ! ! D239 D(99,91,92,93) -3.7804 -DE/DX = 0.0 ! ! D240 D(99,91,92,100) 176.4564 -DE/DX = 0.0 ! ! D241 D(3,91,99,97) -178.8884 -DE/DX = 0.0 ! ! D242 D(3,91,99,110) -2.9856 -DE/DX = 0.0 ! ! D243 D(92,91,99,97) 3.0357 -DE/DX = 0.0 ! ! D244 D(92,91,99,110) 178.9386 -DE/DX = 0.0 ! ! D245 D(91,92,93,94) -178.495 -DE/DX = 0.0 ! ! D246 D(91,92,93,95) 2.0068 -DE/DX = 0.0 ! ! D247 D(100,92,93,94) 1.2869 -DE/DX = 0.0 ! ! D248 D(100,92,93,95) -178.2114 -DE/DX = 0.0 ! ! D249 D(91,92,100,101) -7.357 -DE/DX = 0.0 ! ! D250 D(91,92,100,102) 110.6248 -DE/DX = 0.0 ! ! D251 D(91,92,100,106) -126.2737 -DE/DX = 0.0 ! ! D252 D(93,92,100,101) 172.8744 -DE/DX = 0.0 ! ! D253 D(93,92,100,102) -69.1438 -DE/DX = 0.0 ! ! D254 D(93,92,100,106) 53.9577 -DE/DX = 0.0 ! ! D255 D(92,93,95,96) 179.8715 -DE/DX = 0.0 ! ! D256 D(92,93,95,97) 0.5908 -DE/DX = 0.0 ! ! D257 D(94,93,95,96) 0.378 -DE/DX = 0.0 ! ! D258 D(94,93,95,97) -178.9028 -DE/DX = 0.0 ! ! D259 D(93,95,97,98) 179.1049 -DE/DX = 0.0 ! ! D260 D(93,95,97,99) -1.385 -DE/DX = 0.0 ! ! D261 D(96,95,97,98) -0.1768 -DE/DX = 0.0 ! ! D262 D(96,95,97,99) 179.3333 -DE/DX = 0.0 ! ! D263 D(95,97,99,91) -0.4576 -DE/DX = 0.0 ! ! D264 D(95,97,99,110) -176.5328 -DE/DX = 0.0 ! ! D265 D(98,97,99,91) 179.0526 -DE/DX = 0.0 ! ! D266 D(98,97,99,110) 2.9774 -DE/DX = 0.0 ! ! D267 D(91,99,110,111) 25.5027 -DE/DX = 0.0 ! ! D268 D(91,99,110,112) 143.522 -DE/DX = 0.0 ! ! D269 D(91,99,110,116) -91.1749 -DE/DX = 0.0 ! ! D270 D(97,99,110,111) -158.5438 -DE/DX = 0.0 ! ! D271 D(97,99,110,112) -40.5245 -DE/DX = 0.0 ! ! D272 D(97,99,110,116) 84.7786 -DE/DX = 0.0 ! ! D273 D(92,100,102,103) -57.3144 -DE/DX = 0.0 ! ! D274 D(92,100,102,104) -177.0925 -DE/DX = 0.0 ! ! D275 D(92,100,102,105) 63.2839 -DE/DX = 0.0 ! ! D276 D(101,100,102,103) 61.2946 -DE/DX = 0.0 ! ! D277 D(101,100,102,104) -58.4835 -DE/DX = 0.0 ! ! D278 D(101,100,102,105) -178.1071 -DE/DX = 0.0 ! ! D279 D(106,100,102,103) 177.887 -DE/DX = 0.0 ! ! D280 D(106,100,102,104) 58.1089 -DE/DX = 0.0 ! ! D281 D(106,100,102,105) -61.5146 -DE/DX = 0.0 ! ! D282 D(92,100,106,107) -66.4043 -DE/DX = 0.0 ! ! D283 D(92,100,106,108) 174.4702 -DE/DX = 0.0 ! ! D284 D(92,100,106,109) 54.4578 -DE/DX = 0.0 ! ! D285 D(101,100,106,107) 174.1466 -DE/DX = 0.0 ! ! D286 D(101,100,106,108) 55.0211 -DE/DX = 0.0 ! ! D287 D(101,100,106,109) -64.9913 -DE/DX = 0.0 ! ! D288 D(102,100,106,107) 57.6349 -DE/DX = 0.0 ! ! D289 D(102,100,106,108) -61.4906 -DE/DX = 0.0 ! ! D290 D(102,100,106,109) 178.497 -DE/DX = 0.0 ! ! D291 D(99,110,112,113) -52.6912 -DE/DX = 0.0 ! ! D292 D(99,110,112,114) -172.0349 -DE/DX = 0.0 ! ! D293 D(99,110,112,115) 68.8211 -DE/DX = 0.0 ! ! D294 D(111,110,112,113) 66.4849 -DE/DX = 0.0 ! ! D295 D(111,110,112,114) -52.8588 -DE/DX = 0.0 ! ! D296 D(111,110,112,115) -172.0028 -DE/DX = 0.0 ! ! D297 D(116,110,112,113) -177.0848 -DE/DX = 0.0 ! ! D298 D(116,110,112,114) 63.5715 -DE/DX = 0.0 ! ! D299 D(116,110,112,115) -55.5724 -DE/DX = 0.0 ! ! D300 D(99,110,116,117) -62.3681 -DE/DX = 0.0 ! ! D301 D(99,110,116,118) 177.7882 -DE/DX = 0.0 ! ! D302 D(99,110,116,119) 57.7479 -DE/DX = 0.0 ! ! D303 D(111,110,116,117) -179.5956 -DE/DX = 0.0 ! ! D304 D(111,110,116,118) 60.5607 -DE/DX = 0.0 ! ! D305 D(111,110,116,119) -59.4796 -DE/DX = 0.0 ! ! D306 D(112,110,116,117) 64.6915 -DE/DX = 0.0 ! ! D307 D(112,110,116,118) -55.1521 -DE/DX = 0.0 ! ! D308 D(112,110,116,119) -175.1925 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Largest change from initial coordinates is atom 113 0.498 Angstoms. Leave Link 103 at Thu Mar 9 02:17:29 2017, MaxMem= 2147483648 cpu: 121.5 (Enter /share/apps/Gaussian/g09/l202.exe) Stoichiometry C48H68As2Sn Framework group C1[X(C48H68As2Sn)] Deg. of freedom 351 Full point group C1 NOp 1 RotChk: IX=3 Diff= 1.57D-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 -0.000162 0.000363 -1.099815 2 33 0 -1.865393 -0.129829 0.871086 3 33 0 1.865254 0.129729 0.870936 4 6 0 -3.566651 -0.955449 0.196031 5 6 0 -3.563537 -2.163523 -0.547687 6 6 0 -4.790380 -2.731782 -0.927496 7 1 0 -4.790172 -3.642439 -1.523438 8 6 0 -6.000861 -2.157753 -0.555165 9 1 0 -6.942146 -2.611865 -0.861616 10 6 0 -6.000027 -1.007400 0.231873 11 1 0 -6.949307 -0.579045 0.544314 12 6 0 -4.803204 -0.394114 0.624549 13 6 0 -2.293572 -2.886311 -0.996747 14 1 0 -1.440128 -2.473376 -0.449815 15 6 0 -2.312594 -4.392759 -0.669719 16 1 0 -2.511238 -4.560619 0.395945 17 1 0 -1.336161 -4.828702 -0.915620 18 1 0 -3.079317 -4.922728 -1.249946 19 6 0 -2.042447 -2.672362 -2.503556 20 1 0 -2.850230 -3.132408 -3.089719 21 1 0 -1.089372 -3.131012 -2.801312 22 1 0 -2.006773 -1.605607 -2.757209 23 6 0 -4.867473 0.804114 1.575298 24 1 0 -4.017156 1.461477 1.362943 25 6 0 -6.132171 1.673705 1.448904 26 1 0 -6.308610 1.994445 0.414780 27 1 0 -6.015140 2.569760 2.072173 28 1 0 -7.026356 1.142326 1.801825 29 6 0 -4.731122 0.301032 3.030294 30 1 0 -5.581818 -0.348213 3.279940 31 1 0 -4.722164 1.147507 3.731400 32 1 0 -3.806101 -0.272252 3.163972 33 6 0 -1.870801 1.771463 0.115952 34 6 0 -2.435132 2.170617 -1.136868 35 6 0 -2.390600 3.526877 -1.503561 36 1 0 -2.843516 3.828328 -2.446141 37 6 0 -1.777390 4.479102 -0.700615 38 1 0 -1.753402 5.524032 -1.006553 39 6 0 -1.178197 4.083827 0.495568 40 1 0 -0.685896 4.829000 1.115264 41 6 0 -1.205837 2.751595 0.919746 42 6 0 -3.101579 1.218289 -2.127278 43 1 0 -2.952437 0.194571 -1.778087 44 6 0 -4.620810 1.465877 -2.199935 45 1 0 -5.084207 1.362306 -1.216429 46 1 0 -5.088785 0.738882 -2.876820 47 1 0 -4.823115 2.476913 -2.580360 48 6 0 -2.495338 1.321723 -3.543336 49 1 0 -2.703098 2.300192 -3.995841 50 1 0 -2.938503 0.551789 -4.189312 51 1 0 -1.407577 1.176623 -3.525126 52 6 0 -0.596793 2.416304 2.279763 53 1 0 -0.351211 1.350045 2.291229 54 6 0 0.713904 3.161601 2.585154 55 1 0 1.442818 3.033240 1.776717 56 1 0 1.151104 2.758385 3.507620 57 1 0 0.551411 4.237294 2.736447 58 6 0 -1.644834 2.658721 3.384958 59 1 0 -1.932660 3.719164 3.411211 60 1 0 -1.235184 2.384572 4.367208 61 1 0 -2.543519 2.057736 3.203853 62 6 0 3.566612 0.955325 0.196142 63 6 0 3.563675 2.163466 -0.547481 64 6 0 4.790611 2.731744 -0.926957 65 1 0 4.790565 3.642478 -1.522780 66 6 0 6.001001 2.157653 -0.554444 67 1 0 6.942357 2.611782 -0.860653 68 6 0 5.999983 1.007191 0.232441 69 1 0 6.949195 0.578758 0.544975 70 6 0 4.803070 0.393864 0.624772 71 6 0 2.293804 2.886220 -0.996851 72 1 0 1.440239 2.473354 -0.450074 73 6 0 2.312720 4.392684 -0.669952 74 1 0 2.510869 4.560525 0.395809 75 1 0 1.336388 4.828621 -0.916257 76 1 0 3.079699 4.922650 -1.249833 77 6 0 2.043015 2.672010 -2.503687 78 1 0 2.850800 3.132099 -3.089820 79 1 0 1.089894 3.130409 -2.801678 80 1 0 2.007606 1.605190 -2.757123 81 6 0 4.867100 -0.804536 1.575324 82 1 0 4.016681 -1.461684 1.362829 83 6 0 6.131566 -1.674436 1.448879 84 1 0 6.307940 -1.995086 0.414719 85 1 0 6.014219 -2.570549 2.071998 86 1 0 7.025893 -1.143404 1.801959 87 6 0 4.730665 -0.301656 3.030380 88 1 0 5.581546 0.347227 3.280343 89 1 0 4.721203 -1.148245 3.731340 90 1 0 3.805836 0.271967 3.163906 91 6 0 1.870744 -1.771430 0.115471 92 6 0 2.435009 -2.170278 -1.137475 93 6 0 2.390617 -3.526465 -1.504428 94 1 0 2.843385 -3.827686 -2.447151 95 6 0 1.777795 -4.478961 -0.701506 96 1 0 1.753986 -5.523845 -1.007618 97 6 0 1.178782 -4.084012 0.494868 98 1 0 0.686856 -4.829412 1.114596 99 6 0 1.206115 -2.751814 0.919213 100 6 0 3.101310 -1.217651 -2.127689 101 1 0 2.952139 -0.194047 -1.778175 102 6 0 4.620546 -1.465130 -2.200585 103 1 0 5.084031 -1.361802 -1.217086 104 1 0 5.088373 -0.737896 -2.877317 105 1 0 4.822857 -2.476036 -2.581344 106 6 0 2.494940 -1.320690 -3.543721 107 1 0 2.702640 -2.299028 -3.996538 108 1 0 2.938046 -0.550563 -4.189505 109 1 0 1.407187 -1.175602 -3.525337 110 6 0 0.597224 -2.416837 2.279396 111 1 0 0.351347 -1.350633 2.290965 112 6 0 -0.713273 -3.162416 2.584906 113 1 0 -1.442289 -3.034136 1.776556 114 1 0 -1.150407 -2.759267 3.507434 115 1 0 -0.550654 -4.238093 2.736147 116 6 0 1.645554 -2.659053 3.384357 117 1 0 1.933709 -3.719407 3.410462 118 1 0 1.236060 -2.385120 4.366731 119 1 0 2.544033 -2.057803 3.203071 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0762191 0.0448406 0.0389813 Leave Link 202 at Thu Mar 9 02:17:30 2017, MaxMem= 2147483648 cpu: 0.4 (Enter /share/apps/Gaussian/g09/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) (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) (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 -- -423.96457-423.96457 -53.25689 -53.25689 -47.68314 Alpha occ. eigenvalues -- -47.68313 -47.68223 -47.68222 -47.68129 -47.68129 Alpha occ. eigenvalues -- -9.92199 -9.92198 -9.91637 -9.91636 -9.91348 Alpha occ. eigenvalues -- -9.91347 -9.90725 -9.90725 -9.90457 -9.90457 Alpha occ. eigenvalues -- -9.90428 -9.90427 -9.90419 -9.90418 -9.90406 Alpha occ. eigenvalues -- -9.90406 -9.90307 -9.90306 -9.90230 -9.90230 Alpha occ. eigenvalues -- -9.90184 -9.90183 -9.89861 -9.89860 -9.89778 Alpha occ. eigenvalues -- -9.89777 -9.89297 -9.89297 -9.89017 -9.89017 Alpha occ. eigenvalues -- -9.88919 -9.88919 -9.88725 -9.88724 -9.88714 Alpha occ. eigenvalues -- -9.88714 -9.88502 -9.88501 -9.88448 -9.88448 Alpha occ. eigenvalues -- -9.88447 -9.88447 -9.88395 -9.88394 -9.88219 Alpha occ. eigenvalues -- -9.88219 -9.88177 -9.88177 -6.72817 -6.72816 Alpha occ. eigenvalues -- -4.84006 -4.84005 -4.83707 -4.83706 -4.83423 Alpha occ. eigenvalues -- -4.83422 -1.50948 -1.50947 -1.50926 -1.50925 Alpha occ. eigenvalues -- -1.50693 -1.50693 -1.50457 -1.50456 -1.50416 Alpha occ. eigenvalues -- -1.50415 -0.78841 -0.78800 -0.77951 -0.77928 Alpha occ. eigenvalues -- -0.74057 -0.74038 -0.73642 -0.73639 -0.71590 Alpha occ. eigenvalues -- -0.71550 -0.71176 -0.71160 -0.67443 -0.67342 Alpha occ. eigenvalues -- -0.66230 -0.66203 -0.65564 -0.65547 -0.65000 Alpha occ. eigenvalues -- -0.64996 -0.61759 -0.61721 -0.61598 -0.61532 Alpha occ. eigenvalues -- -0.61452 -0.61401 -0.61190 -0.61172 -0.57214 Alpha occ. eigenvalues -- -0.56634 -0.56609 -0.56547 -0.56064 -0.56037 Alpha occ. eigenvalues -- -0.54303 -0.54264 -0.53202 -0.53051 -0.52270 Alpha occ. eigenvalues -- -0.52267 -0.49448 -0.48930 -0.48172 -0.48162 Alpha occ. eigenvalues -- -0.47820 -0.47768 -0.44850 -0.44780 -0.43951 Alpha occ. eigenvalues -- -0.43346 -0.43325 -0.43094 -0.42593 -0.42495 Alpha occ. eigenvalues -- -0.40223 -0.40214 -0.39992 -0.39702 -0.39583 Alpha occ. eigenvalues -- -0.39304 -0.39276 -0.39185 -0.39071 -0.38857 Alpha occ. eigenvalues -- -0.38782 -0.38496 -0.38333 -0.38175 -0.37681 Alpha occ. eigenvalues -- -0.37665 -0.37316 -0.36874 -0.36361 -0.36352 Alpha occ. eigenvalues -- -0.36249 -0.36065 -0.35972 -0.35898 -0.35003 Alpha occ. eigenvalues -- -0.34983 -0.34877 -0.34451 -0.34322 -0.34270 Alpha occ. eigenvalues -- -0.34189 -0.34147 -0.34062 -0.33954 -0.33865 Alpha occ. eigenvalues -- -0.33613 -0.33581 -0.32908 -0.32862 -0.32279 Alpha occ. eigenvalues -- -0.32275 -0.32162 -0.31574 -0.31392 -0.31311 Alpha occ. eigenvalues -- -0.31168 -0.31132 -0.30740 -0.30663 -0.30091 Alpha occ. eigenvalues -- -0.30030 -0.29910 -0.29899 -0.29785 -0.29763 Alpha occ. eigenvalues -- -0.29549 -0.29326 -0.29258 -0.29059 -0.28904 Alpha occ. eigenvalues -- -0.28609 -0.28579 -0.28546 -0.28216 -0.28176 Alpha occ. eigenvalues -- -0.27662 -0.27646 -0.27264 -0.27256 -0.26678 Alpha occ. eigenvalues -- -0.25882 -0.23789 -0.22965 -0.22331 -0.21819 Alpha occ. eigenvalues -- -0.21360 -0.21299 -0.20673 -0.20514 -0.20480 Alpha occ. eigenvalues -- -0.20369 -0.17370 -0.15513 Alpha virt. eigenvalues -- -0.08238 -0.04593 -0.04421 -0.03933 -0.03799 Alpha virt. eigenvalues -- -0.03229 -0.03145 -0.02909 -0.02169 -0.02000 Alpha virt. eigenvalues -- -0.01597 0.01017 0.01432 0.01604 0.02184 Alpha virt. eigenvalues -- 0.03099 0.03488 0.03900 0.03920 0.04330 Alpha virt. eigenvalues -- 0.04388 0.04723 0.05315 0.05328 0.05763 Alpha virt. eigenvalues -- 0.06104 0.06450 0.06693 0.06901 0.06976 Alpha virt. eigenvalues -- 0.07206 0.07347 0.07434 0.07592 0.07857 Alpha virt. eigenvalues -- 0.07868 0.08223 0.08483 0.08502 0.08690 Alpha virt. eigenvalues -- 0.08898 0.09070 0.09360 0.09392 0.09747 Alpha virt. eigenvalues -- 0.10048 0.10200 0.10405 0.10826 0.10869 Alpha virt. eigenvalues -- 0.10926 0.10973 0.11613 0.11714 0.11956 Alpha virt. eigenvalues -- 0.12024 0.12138 0.12170 0.12517 0.12736 Alpha virt. eigenvalues -- 0.12807 0.13043 0.13061 0.13116 0.13422 Alpha virt. eigenvalues -- 0.13424 0.13589 0.13868 0.14062 0.14063 Alpha virt. eigenvalues -- 0.14367 0.14481 0.14578 0.14861 0.15189 Alpha virt. eigenvalues -- 0.15533 0.15603 0.15622 0.15869 0.16129 Alpha virt. eigenvalues -- 0.16159 0.16290 0.16888 0.17005 0.17188 Alpha virt. eigenvalues -- 0.17306 0.17659 0.17821 0.18009 0.18257 Alpha virt. eigenvalues -- 0.18428 0.18456 0.18574 0.18906 0.19310 Alpha virt. eigenvalues -- 0.19433 0.20222 0.20320 0.20502 0.20952 Alpha virt. eigenvalues -- 0.20956 0.21166 0.21256 0.21642 0.21650 Alpha virt. eigenvalues -- 0.22031 0.22072 0.22085 0.22199 0.22477 Alpha virt. eigenvalues -- 0.22788 0.22981 0.23201 0.23278 0.23742 Alpha virt. eigenvalues -- 0.23756 0.23785 0.24404 0.24465 0.24641 Alpha virt. eigenvalues -- 0.24906 0.24976 0.25635 0.25675 0.25985 Alpha virt. eigenvalues -- 0.26610 0.26635 0.26653 0.26880 0.26892 Alpha virt. eigenvalues -- 0.27459 0.27787 0.27945 0.28196 0.28554 Alpha virt. eigenvalues -- 0.28621 0.28708 0.28992 0.29036 0.29298 Alpha virt. eigenvalues -- 0.29433 0.30479 0.30585 0.30599 0.30813 Alpha virt. eigenvalues -- 0.31038 0.31750 0.31917 0.32026 0.32275 Alpha virt. eigenvalues -- 0.32434 0.32579 0.32731 0.32790 0.33064 Alpha virt. eigenvalues -- 0.33196 0.33271 0.33394 0.33657 0.33999 Alpha virt. eigenvalues -- 0.34399 0.34591 0.34929 0.35127 0.35553 Alpha virt. eigenvalues -- 0.35759 0.35847 0.35974 0.36144 0.36574 Alpha virt. eigenvalues -- 0.36711 0.37080 0.37428 0.37753 0.38147 Alpha virt. eigenvalues -- 0.38494 0.38589 0.38771 0.38937 0.38940 Alpha virt. eigenvalues -- 0.39228 0.39455 0.39495 0.39721 0.39737 Alpha virt. eigenvalues -- 0.40164 0.40225 0.40779 0.40859 0.41274 Alpha virt. eigenvalues -- 0.41460 0.41978 0.41986 0.42418 0.42608 Alpha virt. eigenvalues -- 0.42686 0.42801 0.43169 0.43418 0.43595 Alpha virt. eigenvalues -- 0.43599 0.43890 0.44198 0.44216 0.44286 Alpha virt. eigenvalues -- 0.44289 0.44434 0.44619 0.44790 0.45063 Alpha virt. eigenvalues -- 0.45208 0.45380 0.45952 0.46108 0.46253 Alpha virt. eigenvalues -- 0.46367 0.46682 0.46947 0.47217 0.47452 Alpha virt. eigenvalues -- 0.47792 0.47925 0.48015 0.48294 0.48352 Alpha virt. eigenvalues -- 0.48781 0.48992 0.49100 0.49496 0.49643 Alpha virt. eigenvalues -- 0.49905 0.50013 0.50259 0.50461 0.50912 Alpha virt. eigenvalues -- 0.51225 0.51428 0.51532 0.51598 0.51729 Alpha virt. eigenvalues -- 0.52025 0.52099 0.52182 0.52307 0.52376 Alpha virt. eigenvalues -- 0.52580 0.52755 0.52911 0.52940 0.53404 Alpha virt. eigenvalues -- 0.53516 0.53549 0.53838 0.54047 0.54223 Alpha virt. eigenvalues -- 0.54521 0.54583 0.54690 0.54801 0.54940 Alpha virt. eigenvalues -- 0.54967 0.55182 0.55223 0.55423 0.55667 Alpha virt. eigenvalues -- 0.55683 0.55992 0.56011 0.56275 0.56647 Alpha virt. eigenvalues -- 0.56668 0.56752 0.57042 0.57195 0.57353 Alpha virt. eigenvalues -- 0.57715 0.57816 0.57827 0.57946 0.58140 Alpha virt. eigenvalues -- 0.58344 0.58373 0.58481 0.58565 0.58705 Alpha virt. eigenvalues -- 0.58955 0.59111 0.59185 0.59200 0.59473 Alpha virt. eigenvalues -- 0.59586 0.59924 0.59970 0.60084 0.60422 Alpha virt. eigenvalues -- 0.60811 0.60922 0.61027 0.61141 0.61703 Alpha virt. eigenvalues -- 0.61916 0.62041 0.62105 0.62186 0.62467 Alpha virt. eigenvalues -- 0.62469 0.62924 0.62947 0.63185 0.63680 Alpha virt. eigenvalues -- 0.63817 0.64395 0.64452 0.64506 0.64621 Alpha virt. eigenvalues -- 0.64878 0.64923 0.65615 0.65769 0.65900 Alpha virt. eigenvalues -- 0.66554 0.66846 0.66866 0.67203 0.67376 Alpha virt. eigenvalues -- 0.67400 0.67863 0.68326 0.68649 0.68748 Alpha virt. eigenvalues -- 0.69170 0.69179 0.69611 0.69831 0.70224 Alpha virt. eigenvalues -- 0.70531 0.70838 0.70978 0.71231 0.71317 Alpha virt. eigenvalues -- 0.71458 0.71677 0.71803 0.71867 0.72143 Alpha virt. eigenvalues -- 0.72201 0.72815 0.72901 0.72934 0.73230 Alpha virt. eigenvalues -- 0.73613 0.73785 0.73954 0.74379 0.74540 Alpha virt. eigenvalues -- 0.75185 0.75381 0.75614 0.76090 0.76384 Alpha virt. eigenvalues -- 0.76398 0.76637 0.77043 0.77073 0.77461 Alpha virt. eigenvalues -- 0.77782 0.77910 0.78032 0.78086 0.78273 Alpha virt. eigenvalues -- 0.78491 0.78813 0.78866 0.79161 0.79503 Alpha virt. eigenvalues -- 0.79989 0.80474 0.80523 0.80739 0.80757 Alpha virt. eigenvalues -- 0.81633 0.81703 0.81881 0.82219 0.82712 Alpha virt. eigenvalues -- 0.82916 0.83191 0.83507 0.83598 0.84176 Alpha virt. eigenvalues -- 0.84503 0.84776 0.85086 0.85168 0.85439 Alpha virt. eigenvalues -- 0.85709 0.86059 0.86158 0.86513 0.86845 Alpha virt. eigenvalues -- 0.87399 0.87527 0.87827 0.88255 0.88384 Alpha virt. eigenvalues -- 0.88613 0.88944 0.89302 0.89407 0.89555 Alpha virt. eigenvalues -- 0.89953 0.90246 0.90743 0.90853 0.91153 Alpha virt. eigenvalues -- 0.91820 0.91878 0.92053 0.92305 0.92462 Alpha virt. eigenvalues -- 0.92952 0.93187 0.93280 0.93834 0.94303 Alpha virt. eigenvalues -- 0.94366 0.95109 0.95221 0.95309 0.95333 Alpha virt. eigenvalues -- 0.95473 0.95819 0.96555 0.97001 0.97057 Alpha virt. eigenvalues -- 0.97619 0.97932 0.97992 0.98132 0.98621 Alpha virt. eigenvalues -- 0.99170 0.99456 0.99619 0.99644 1.00154 Alpha virt. eigenvalues -- 1.00233 1.00577 1.00753 1.01482 1.01589 Alpha virt. eigenvalues -- 1.01749 1.01909 1.01986 1.02583 1.02776 Alpha virt. eigenvalues -- 1.02864 1.03075 1.03311 1.03736 1.04086 Alpha virt. eigenvalues -- 1.04188 1.04801 1.05009 1.05267 1.05391 Alpha virt. eigenvalues -- 1.05566 1.05757 1.05929 1.07116 1.07261 Alpha virt. eigenvalues -- 1.07614 1.08113 1.08165 1.08302 1.08615 Alpha virt. eigenvalues -- 1.09161 1.09265 1.09328 1.09611 1.10270 Alpha virt. eigenvalues -- 1.10453 1.10530 1.10796 1.11026 1.11138 Alpha virt. eigenvalues -- 1.11489 1.11507 1.11907 1.12132 1.12410 Alpha virt. eigenvalues -- 1.12627 1.12789 1.13065 1.13514 1.13981 Alpha virt. eigenvalues -- 1.14057 1.14428 1.14483 1.14550 1.15017 Alpha virt. eigenvalues -- 1.15110 1.15299 1.15608 1.15656 1.15871 Alpha virt. eigenvalues -- 1.15940 1.15951 1.16358 1.16819 1.16991 Alpha virt. eigenvalues -- 1.17232 1.17792 1.18044 1.18125 1.18445 Alpha virt. eigenvalues -- 1.18488 1.18721 1.19092 1.19356 1.19456 Alpha virt. eigenvalues -- 1.19902 1.20381 1.20405 1.20425 1.20453 Alpha virt. eigenvalues -- 1.20691 1.21026 1.21256 1.21560 1.21894 Alpha virt. eigenvalues -- 1.21997 1.22053 1.22271 1.22712 1.23121 Alpha virt. eigenvalues -- 1.23279 1.23500 1.23618 1.23842 1.24295 Alpha virt. eigenvalues -- 1.24462 1.25313 1.25364 1.25443 1.25605 Alpha virt. eigenvalues -- 1.25717 1.26286 1.26854 1.27147 1.27303 Alpha virt. eigenvalues -- 1.27383 1.27554 1.27828 1.28284 1.28547 Alpha virt. eigenvalues -- 1.28965 1.28982 1.29061 1.29468 1.29603 Alpha virt. eigenvalues -- 1.30235 1.30525 1.30692 1.30932 1.31278 Alpha virt. eigenvalues -- 1.31295 1.32257 1.32421 1.32745 1.32932 Alpha virt. eigenvalues -- 1.33352 1.33456 1.33749 1.33961 1.34162 Alpha virt. eigenvalues -- 1.34244 1.35013 1.35344 1.35675 1.36102 Alpha virt. eigenvalues -- 1.36418 1.36611 1.37161 1.37238 1.38023 Alpha virt. eigenvalues -- 1.38140 1.38658 1.39146 1.39698 1.40047 Alpha virt. eigenvalues -- 1.40190 1.40755 1.40888 1.40945 1.41433 Alpha virt. eigenvalues -- 1.41724 1.42359 1.42389 1.42660 1.43239 Alpha virt. eigenvalues -- 1.43369 1.43629 1.43807 1.43826 1.44213 Alpha virt. eigenvalues -- 1.44728 1.45049 1.45426 1.45536 1.45920 Alpha virt. eigenvalues -- 1.46035 1.46238 1.46473 1.46488 1.46798 Alpha virt. eigenvalues -- 1.47228 1.47445 1.47793 1.48089 1.48284 Alpha virt. eigenvalues -- 1.48818 1.49065 1.49873 1.50087 1.50304 Alpha virt. eigenvalues -- 1.50546 1.50900 1.51142 1.51381 1.51830 Alpha virt. eigenvalues -- 1.52460 1.52588 1.52689 1.52832 1.53106 Alpha virt. eigenvalues -- 1.53844 1.54351 1.54921 1.55645 1.56062 Alpha virt. eigenvalues -- 1.56645 1.56755 1.57112 1.57310 1.57374 Alpha virt. eigenvalues -- 1.58224 1.58683 1.58931 1.59349 1.59807 Alpha virt. eigenvalues -- 1.60770 1.61004 1.61830 1.63198 1.63738 Alpha virt. eigenvalues -- 1.63930 1.64316 1.65119 1.65854 1.65982 Alpha virt. eigenvalues -- 1.66875 1.67280 1.67482 1.67795 1.68283 Alpha virt. eigenvalues -- 1.68567 1.68634 1.69330 1.70042 1.70275 Alpha virt. eigenvalues -- 1.71444 1.72313 1.72720 1.72999 1.73278 Alpha virt. eigenvalues -- 1.73371 1.73883 1.74325 1.74558 1.75164 Alpha virt. eigenvalues -- 1.75915 1.75939 1.76124 1.76421 1.76732 Alpha virt. eigenvalues -- 1.76862 1.77385 1.77423 1.77530 1.77709 Alpha virt. eigenvalues -- 1.78010 1.79956 1.80149 1.81027 1.81702 Alpha virt. eigenvalues -- 1.81790 1.82469 1.82679 1.83417 1.83495 Alpha virt. eigenvalues -- 1.83570 1.83884 1.83893 1.84885 1.85046 Alpha virt. eigenvalues -- 1.85160 1.85372 1.85452 1.85874 1.86136 Alpha virt. eigenvalues -- 1.86483 1.86684 1.86695 1.86778 1.87759 Alpha virt. eigenvalues -- 1.87801 1.88170 1.88466 1.89223 1.89476 Alpha virt. eigenvalues -- 1.89479 1.90178 1.90826 1.91060 1.91613 Alpha virt. eigenvalues -- 1.91828 1.92353 1.93004 1.93109 1.93576 Alpha virt. eigenvalues -- 1.93853 1.94607 1.94967 1.95013 1.95312 Alpha virt. eigenvalues -- 1.95894 1.97282 1.98214 2.00990 2.03005 Alpha virt. eigenvalues -- 2.03169 2.03447 2.03752 2.04216 2.04546 Alpha virt. eigenvalues -- 2.04856 2.04957 2.05639 2.05886 2.05934 Alpha virt. eigenvalues -- 2.06000 2.06641 2.06654 2.08100 2.08161 Alpha virt. eigenvalues -- 2.08934 2.09187 2.10462 2.10579 2.10901 Alpha virt. eigenvalues -- 2.11417 2.12023 2.12752 2.12959 2.13011 Alpha virt. eigenvalues -- 2.13276 2.13350 2.14404 2.14470 2.15107 Alpha virt. eigenvalues -- 2.15212 2.15408 2.15990 2.16255 2.16822 Alpha virt. eigenvalues -- 2.16853 2.17290 2.17393 2.17490 2.17723 Alpha virt. eigenvalues -- 2.17960 2.18431 2.18794 2.19075 2.19335 Alpha virt. eigenvalues -- 2.19770 2.19790 2.19868 2.20039 2.20628 Alpha virt. eigenvalues -- 2.20898 2.21026 2.21407 2.21902 2.22108 Alpha virt. eigenvalues -- 2.22320 2.22680 2.23506 2.23509 2.23833 Alpha virt. eigenvalues -- 2.24284 2.25156 2.25368 2.25712 2.25995 Alpha virt. eigenvalues -- 2.26289 2.26938 2.27267 2.27422 2.27613 Alpha virt. eigenvalues -- 2.28063 2.28152 2.28592 2.28934 2.28962 Alpha virt. eigenvalues -- 2.29188 2.29240 2.29336 2.29451 2.29833 Alpha virt. eigenvalues -- 2.29912 2.30197 2.30504 2.31150 2.31884 Alpha virt. eigenvalues -- 2.32602 2.33024 2.33262 2.33369 2.33900 Alpha virt. eigenvalues -- 2.34151 2.34242 2.34413 2.34594 2.36229 Alpha virt. eigenvalues -- 2.36692 2.37310 2.38016 2.38078 2.39115 Alpha virt. eigenvalues -- 2.39586 2.39955 2.40162 2.41134 2.41650 Alpha virt. eigenvalues -- 2.42489 2.42753 2.43133 2.43296 2.44019 Alpha virt. eigenvalues -- 2.44346 2.45869 2.47103 2.48032 2.48432 Alpha virt. eigenvalues -- 2.48569 2.49077 2.49990 2.50869 2.51480 Alpha virt. eigenvalues -- 2.52079 2.52332 2.53003 2.53143 2.53431 Alpha virt. eigenvalues -- 2.53549 2.53680 2.54206 2.54673 2.55428 Alpha virt. eigenvalues -- 2.55809 2.55847 2.55927 2.56042 2.56657 Alpha virt. eigenvalues -- 2.56779 2.57201 2.57301 2.57669 2.58337 Alpha virt. eigenvalues -- 2.58657 2.58854 2.59272 2.59383 2.59589 Alpha virt. eigenvalues -- 2.60012 2.60406 2.60894 2.61103 2.61980 Alpha virt. eigenvalues -- 2.62198 2.62243 2.62871 2.62917 2.63458 Alpha virt. eigenvalues -- 2.63772 2.63875 2.64527 2.64606 2.64825 Alpha virt. eigenvalues -- 2.65640 2.65651 2.66230 2.66429 2.66886 Alpha virt. eigenvalues -- 2.67378 2.67496 2.68221 2.68348 2.68521 Alpha virt. eigenvalues -- 2.69302 2.70400 2.70419 2.71164 2.71531 Alpha virt. eigenvalues -- 2.72300 2.72703 2.73540 2.73897 2.74424 Alpha virt. eigenvalues -- 2.74900 2.75231 2.75643 2.76148 2.76712 Alpha virt. eigenvalues -- 2.76991 2.77644 2.77984 2.78460 2.79121 Alpha virt. eigenvalues -- 2.79692 2.80339 2.80365 2.81687 2.81692 Alpha virt. eigenvalues -- 2.82207 2.82773 2.83123 2.83158 2.83582 Alpha virt. eigenvalues -- 2.83866 2.85410 2.85612 2.85869 2.86604 Alpha virt. eigenvalues -- 2.87887 2.88247 2.88951 2.89678 2.90487 Alpha virt. eigenvalues -- 2.90870 2.91549 2.92071 2.92393 2.92963 Alpha virt. eigenvalues -- 2.93379 2.94012 2.94183 2.94975 2.95128 Alpha virt. eigenvalues -- 2.95890 2.96825 2.96831 2.97187 2.97529 Alpha virt. eigenvalues -- 2.98884 2.98900 2.99719 3.00250 3.00449 Alpha virt. eigenvalues -- 3.00892 3.01541 3.02901 3.03424 3.03831 Alpha virt. eigenvalues -- 3.04503 3.05285 3.05345 3.05815 3.06509 Alpha virt. eigenvalues -- 3.06991 3.07623 3.08340 3.08677 3.08907 Alpha virt. eigenvalues -- 3.09014 3.09394 3.09930 3.10171 3.10578 Alpha virt. eigenvalues -- 3.11027 3.11078 3.11852 3.12571 3.12995 Alpha virt. eigenvalues -- 3.13478 3.13893 3.14962 3.15010 3.15422 Alpha virt. eigenvalues -- 3.16165 3.16315 3.16331 3.16706 3.16715 Alpha virt. eigenvalues -- 3.17017 3.17380 3.18083 3.18277 3.18585 Alpha virt. eigenvalues -- 3.18682 3.19038 3.19126 3.19926 3.20028 Alpha virt. eigenvalues -- 3.20543 3.21006 3.21105 3.21491 3.21500 Alpha virt. eigenvalues -- 3.21551 3.21672 3.22194 3.22523 3.22912 Alpha virt. eigenvalues -- 3.22952 3.23572 3.23776 3.23885 3.24478 Alpha virt. eigenvalues -- 3.24580 3.24983 3.25286 3.25651 3.25758 Alpha virt. eigenvalues -- 3.25786 3.26197 3.26496 3.26623 3.27016 Alpha virt. eigenvalues -- 3.27661 3.27872 3.28403 3.28779 3.29414 Alpha virt. eigenvalues -- 3.29548 3.30223 3.30533 3.31193 3.31664 Alpha virt. eigenvalues -- 3.32302 3.32452 3.33579 3.34331 3.34520 Alpha virt. eigenvalues -- 3.35191 3.35393 3.36030 3.36834 3.37178 Alpha virt. eigenvalues -- 3.37313 3.37541 3.37881 3.38016 3.38753 Alpha virt. eigenvalues -- 3.39287 3.39307 3.39413 3.39639 3.39773 Alpha virt. eigenvalues -- 3.39981 3.40195 3.40501 3.40928 3.41338 Alpha virt. eigenvalues -- 3.41611 3.41820 3.41980 3.42181 3.42669 Alpha virt. eigenvalues -- 3.42709 3.42811 3.43432 3.43699 3.43753 Alpha virt. eigenvalues -- 3.44055 3.44296 3.44706 3.44761 3.44923 Alpha virt. eigenvalues -- 3.45123 3.45172 3.46024 3.46122 3.46294 Alpha virt. eigenvalues -- 3.46473 3.46604 3.46661 3.47229 3.47258 Alpha virt. eigenvalues -- 3.47553 3.47792 3.48383 3.48520 3.48709 Alpha virt. eigenvalues -- 3.49023 3.49038 3.49537 3.49667 3.49757 Alpha virt. eigenvalues -- 3.50562 3.50642 3.50851 3.50985 3.51133 Alpha virt. eigenvalues -- 3.51536 3.51822 3.51886 3.52165 3.52397 Alpha virt. eigenvalues -- 3.52829 3.52953 3.52961 3.53143 3.53893 Alpha virt. eigenvalues -- 3.54109 3.54347 3.54570 3.55040 3.55322 Alpha virt. eigenvalues -- 3.55937 3.56368 3.56844 3.56914 3.57121 Alpha virt. eigenvalues -- 3.57156 3.57379 3.58031 3.58110 3.59020 Alpha virt. eigenvalues -- 3.59222 3.59361 3.59691 3.59710 3.59964 Alpha virt. eigenvalues -- 3.60374 3.60496 3.60571 3.60865 3.61326 Alpha virt. eigenvalues -- 3.61496 3.62030 3.62048 3.62989 3.63539 Alpha virt. eigenvalues -- 3.63592 3.63594 3.63775 3.64035 3.64643 Alpha virt. eigenvalues -- 3.64702 3.64785 3.64949 3.65215 3.65394 Alpha virt. eigenvalues -- 3.65669 3.66344 3.66679 3.66759 3.67200 Alpha virt. eigenvalues -- 3.67439 3.67493 3.67750 3.67987 3.68331 Alpha virt. eigenvalues -- 3.68515 3.69077 3.69668 3.69733 3.69847 Alpha virt. eigenvalues -- 3.69852 3.70089 3.71020 3.71195 3.71299 Alpha virt. eigenvalues -- 3.71965 3.72275 3.72304 3.73439 3.73731 Alpha virt. eigenvalues -- 3.73862 3.75252 3.76156 3.76578 3.77032 Alpha virt. eigenvalues -- 3.77397 3.78054 3.78353 3.78404 3.79062 Alpha virt. eigenvalues -- 3.79509 3.79942 3.80490 3.81198 3.81349 Alpha virt. eigenvalues -- 3.81868 3.82074 3.82678 3.82774 3.83018 Alpha virt. eigenvalues -- 3.83668 3.84066 3.84856 3.85202 3.86049 Alpha virt. eigenvalues -- 3.86470 3.87463 3.88465 3.88754 3.89256 Alpha virt. eigenvalues -- 3.89526 3.89711 3.90031 3.90284 3.90624 Alpha virt. eigenvalues -- 3.91320 3.91611 3.92307 3.93634 3.94187 Alpha virt. eigenvalues -- 3.96704 3.97165 3.97901 3.98519 3.98975 Alpha virt. eigenvalues -- 3.99532 4.00883 4.01090 4.01938 4.02555 Alpha virt. eigenvalues -- 4.02835 4.03087 4.03579 4.03887 4.03951 Alpha virt. eigenvalues -- 4.04378 4.04443 4.05027 4.06225 4.06345 Alpha virt. eigenvalues -- 4.07852 4.10777 4.11688 4.11768 4.12248 Alpha virt. eigenvalues -- 4.12377 4.12527 4.12648 4.12757 4.12780 Alpha virt. eigenvalues -- 4.12870 4.13255 4.14056 4.14211 4.14445 Alpha virt. eigenvalues -- 4.14549 4.15058 4.15100 4.15356 4.15624 Alpha virt. eigenvalues -- 4.15897 4.16093 4.16948 4.17220 4.17727 Alpha virt. eigenvalues -- 4.18002 4.18214 4.18398 4.19091 4.19161 Alpha virt. eigenvalues -- 4.19842 4.20264 4.21377 4.21476 4.22083 Alpha virt. eigenvalues -- 4.22575 4.23355 4.23382 4.24676 4.25417 Alpha virt. eigenvalues -- 4.25468 4.26751 4.27863 4.29165 4.30111 Alpha virt. eigenvalues -- 4.31693 4.33048 4.34383 4.35309 4.35529 Alpha virt. eigenvalues -- 4.35768 4.36669 4.36784 4.37084 4.38272 Alpha virt. eigenvalues -- 4.39475 4.39524 4.39778 4.40140 4.40504 Alpha virt. eigenvalues -- 4.41679 4.42513 4.42811 4.43175 4.46145 Alpha virt. eigenvalues -- 4.46467 4.48345 4.50273 4.52710 4.52767 Alpha virt. eigenvalues -- 4.52953 4.53598 4.57537 4.57619 4.59314 Alpha virt. eigenvalues -- 4.60064 4.71927 4.72544 4.73362 4.73444 Alpha virt. eigenvalues -- 4.79857 4.80276 4.82088 4.82358 5.15092 Alpha virt. eigenvalues -- 5.15109 5.17229 5.17286 6.22669 6.23425 Alpha virt. eigenvalues -- 6.40217 6.43390 6.44953 6.51046 6.75845 Alpha virt. eigenvalues -- 6.81505 14.77180 23.47692 23.48456 23.49943 Alpha virt. eigenvalues -- 23.49983 23.69678 23.70016 23.70576 23.70697 Alpha virt. eigenvalues -- 23.71738 23.72053 23.72140 23.72219 23.84314 Alpha virt. eigenvalues -- 23.84340 23.85255 23.85513 23.85572 23.85756 Alpha virt. eigenvalues -- 23.85779 23.85949 23.87010 23.87293 23.87422 Alpha virt. eigenvalues -- 23.87607 23.87635 23.87955 23.88615 23.88809 Alpha virt. eigenvalues -- 23.91051 23.91124 23.91756 23.91771 23.92135 Alpha virt. eigenvalues -- 23.92503 23.93348 23.93382 23.95504 23.95547 Alpha virt. eigenvalues -- 23.97166 23.97249 23.98479 23.98832 24.01093 Alpha virt. eigenvalues -- 24.01403 24.03355 24.03534 24.05321 24.05514 Alpha virt. eigenvalues -- 47.83151 47.84967 242.35562 242.37608 242.54180 Alpha virt. eigenvalues -- 242.55141 242.59549 242.63102 900.63148 900.65219 Condensed to atoms (all electrons): Mulliken charges: 1 1 Sn 0.730518 2 As 0.096852 3 As 0.096733 4 C -0.511289 5 C 0.190496 6 C -0.050040 7 H 0.037651 8 C -0.091539 9 H 0.039256 10 C -0.052626 11 H 0.037032 12 C 0.155307 13 C -0.145665 14 H 0.079802 15 C -0.218920 16 H 0.083368 17 H 0.089130 18 H 0.073414 19 C -0.235266 20 H 0.074472 21 H 0.089549 22 H 0.094025 23 C -0.154036 24 H 0.088814 25 C -0.234949 26 H 0.079321 27 H 0.083729 28 H 0.079443 29 C -0.206704 30 H 0.076105 31 H 0.079056 32 H 0.102409 33 C -0.713576 34 C 0.261409 35 C -0.033944 36 H 0.044388 37 C -0.090167 38 H 0.044476 39 C -0.047864 40 H 0.040058 41 C 0.219175 42 C -0.166863 43 H 0.097585 44 C -0.211591 45 H 0.121135 46 H 0.077894 47 H 0.068173 48 C -0.208973 49 H 0.074533 50 H 0.085188 51 H 0.086865 52 C -0.146543 53 H 0.117744 54 C -0.234463 55 H 0.117361 56 H 0.084981 57 H 0.073371 58 C -0.214984 59 H 0.071796 60 H 0.075471 61 H 0.113937 62 C -0.511250 63 C 0.190448 64 C -0.050050 65 H 0.037644 66 C -0.091523 67 H 0.039257 68 C -0.052642 69 H 0.037029 70 C 0.155299 71 C -0.145613 72 H 0.079749 73 C -0.218912 74 H 0.083362 75 H 0.089127 76 H 0.073421 77 C -0.235259 78 H 0.074472 79 H 0.089541 80 H 0.094020 81 C -0.154021 82 H 0.088839 83 C -0.234940 84 H 0.079326 85 H 0.083731 86 H 0.079439 87 C -0.206737 88 H 0.076087 89 H 0.079075 90 H 0.102414 91 C -0.713369 92 C 0.261439 93 C -0.033971 94 H 0.044381 95 C -0.090139 96 H 0.044471 97 C -0.047894 98 H 0.040061 99 C 0.219097 100 C -0.166881 101 H 0.097582 102 C -0.211594 103 H 0.121127 104 H 0.077891 105 H 0.068174 106 C -0.208979 107 H 0.074537 108 H 0.085197 109 H 0.086859 110 C -0.146515 111 H 0.117741 112 C -0.234453 113 H 0.117338 114 H 0.084974 115 H 0.073367 116 C -0.214981 117 H 0.071791 118 H 0.075463 119 H 0.113931 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Sn 0.730518 2 As 0.096852 3 As 0.096733 4 C -0.511289 5 C 0.190496 6 C -0.012389 8 C -0.052282 10 C -0.015594 12 C 0.155307 13 C -0.065863 15 C 0.026992 19 C 0.022780 23 C -0.065222 25 C 0.007544 29 C 0.050866 33 C -0.713576 34 C 0.261409 35 C 0.010444 37 C -0.045691 39 C -0.007806 41 C 0.219175 42 C -0.069278 44 C 0.055610 48 C 0.037613 52 C -0.028799 54 C 0.041250 58 C 0.046220 62 C -0.511250 63 C 0.190448 64 C -0.012406 66 C -0.052265 68 C -0.015613 70 C 0.155299 71 C -0.065863 73 C 0.026998 77 C 0.022774 81 C -0.065182 83 C 0.007557 87 C 0.050839 91 C -0.713369 92 C 0.261439 93 C 0.010410 95 C -0.045668 97 C -0.007833 99 C 0.219097 100 C -0.069300 102 C 0.055599 106 C 0.037614 110 C -0.028774 112 C 0.041226 116 C 0.046204 Electronic spatial extent (au): = 31447.1990 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0004 Y= 0.0009 Z= -1.2947 Tot= 1.2947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -349.0942 YY= -337.3632 ZZ= -349.9826 XY= -1.8290 XZ= 0.0010 YZ= 0.0004 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6142 YY= 8.1168 ZZ= -4.5026 XY= -1.8290 XZ= 0.0010 YZ= 0.0004 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0368 YYY= 0.0393 ZZZ= -30.8400 XYY= 0.0002 XXY= 0.0174 XXZ= -32.2199 XZZ= -0.0054 YZZ= 0.0042 YYZ= -37.6743 XYZ= -11.8137 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -23896.1999 YYYY= -11826.2706 ZZZZ= -7407.8102 XXXY= 241.1145 XXXZ= 0.0777 YYYX= -38.7396 YYYZ= -0.0265 ZZZX= -0.0108 ZZZY= -0.0038 XXYY= -6127.1166 XXZZ= -5322.1654 YYZZ= -3193.6987 XXYZ= -0.0161 YYXZ= 0.0159 ZZXY= -30.2243 N-N= 9.620703411805D+03 E-N=-3.428394325435D+04 KE= 6.329893581403D+03 Leave Link 601 at Thu Mar 9 02:17:32 2017, MaxMem= 2147483648 cpu: 9.2 (Enter /share/apps/Gaussian/g09/l9999.exe) 1\1\GINC-COMPUTE-0-13\FOpt\RB97D\Gen/Auto\C48H68As2Sn1\B0246000\09-Mar -2017\0\\#p opt b97d/gen/auto pseudo=read\\dipp2as2sn\\0,1\Sn,11.52383 57403,4.5176675534,3.4124508389\As,9.898618164,4.0921668496,5.54742288 69\As,12.9012679175,6.2499812866,4.9879334388\C,8.950687666,2.32931983 56,5.3879710041\C,9.6472121956,1.1364225469,5.0648300258\C,8.942351234 8,-0.078060389,5.0420878243\H,9.4678217683,-0.9901123931,4.7655294537\ C,7.5920702482,-0.1382675183,5.368462929\H,7.0619244625,-1.0892772444, 5.3425108711\C,6.927056023,1.0257775013,5.7499007633\H,5.878533353,0.9 682356225,6.0319132862\C,7.5817090662,2.2641317383,5.7745409222\C,11.1 320956902,1.085623656,4.7050664067\H,11.5951688555,2.03807536,4.981501 6908\C,11.9023132207,0.0021722419,5.4858300808\H,11.757782175,0.119873 4957,6.5668180765\H,12.9735717076,0.0900543469,5.2653403106\H,11.57704 9859,-1.0077197552,5.2034891667\C,11.323935679,0.8852576172,3.18771301 33\H,10.9270197459,-0.093251049,2.8832094865\H,12.3909535688,0.9258889 839,2.9284991965\H,10.7986145379,1.6567866706,2.6112067112\C,6.8259120 867,3.4859362007,6.3034717986\H,7.2032839355,4.3766875405,5.7892622633 \C,5.3030997482,3.4638097251,6.0750442656\H,5.0478957024,3.2800408351, 5.0240842657\H,4.8824575104,4.4348817648,6.3668555624\H,4.8124514244,2 .6955489952,6.687842973\C,7.1184961209,3.6452354483,7.8126815055\H,6.7 341069926,2.7730234314,8.3595064836\H,6.6284925396,4.5466128005,8.2071 001482\H,8.1960993674,3.7243279745,7.998969591\C,8.9233288204,5.330621 2299,4.2435011166\C,8.3132562844,4.9326497514,3.0119243204\C,7.6474611 834,5.8984715667,2.2374615433\H,7.1639919942,5.5851053396,1.3141391602 \C,7.6032542603,7.2331211115,2.6172445708\H,7.0830760133,7.9640638158, 1.9998383689\C,8.2441768632,7.6336127044,3.7898293729\H,8.2205931397,8 .6816946733,4.0772907307\C,8.9077058303,6.71455866,4.6087323517\C,8.32 44992297,3.5078540447,2.4625414926\H,8.9763875237,2.8985911786,3.09183 98675\C,6.9170931632,2.8821974633,2.5115938581\H,6.5203529333,2.884403 8701,3.5291101712\H,6.9550299966,1.842151816,2.1615046672\H,6.22919634 16,3.4433015381,1.8636716652\C,8.8688620064,3.4368971844,1.0195998304\ H,8.1983560048,3.9456841912,0.3147003751\H,8.9487415991,2.3864101587,0 .7088358049\H,9.8614568781,3.8988908977,0.9426039199\C,9.5144724546,7. 2216140025,5.9155336845\H,10.2916411337,6.517475216,6.2278596917\C,10. 1998178583,8.5942426589,5.8021848648\H,10.9333448258,8.6072144428,4.98 78555569\H,10.7258232652,8.8128605823,6.7403714679\H,9.4773111294,9.40 32917307,5.6294624684\C,8.4324127725,7.2293906963,7.0144873723\H,7.620 407915,7.9193480462,6.7448981664\H,8.8623240604,7.5546717629,7.9721697 094\H,8.0089080667,6.2270343984,7.1469329806\C,13.9343562662,7.5651451 758,3.8767864622\C,13.3316701491,8.2648678702,2.7998713232\C,14.084445 7654,9.2275752499,2.1078921994\H,13.6341697712,9.7444892782,1.26261512 08\C,15.3877467526,9.5347358458,2.4826588899\H,15.9565498175,10.282588 6592,1.9319087045\C,15.9534836001,8.8925451767,3.5827885852\H,16.96260 6382,9.1572824885,3.8890896954\C,15.2493085934,7.9144823639,4.29708894 94\C,11.9034990936,8.0176979309,2.3139551992\H,11.3713661951,7.4279983 33,3.0670056867\C,11.0919768624,9.3180009465,2.1487310793\H,11.1017878 389,9.9069752233,3.0740919154\H,10.0518229632,9.0669122339,1.905903898 1\H,11.490561068,9.9432421334,1.3390478169\C,11.9019871032,7.218473585 5,0.9946469096\H,12.3727553998,7.808190446,0.1956711191\H,10.872606038 8,6.9800238368,0.6931773868\H,12.4595213742,6.278840914,1.0938240397\C ,15.8851857016,7.3230401215,5.557909075\H,15.5343844639,6.2914895945,5 .6721601713\C,17.4239008921,7.2609407491,5.5484691561\H,17.8093353176, 6.7587398002,4.6525639353\H,17.7657665393,6.7030590318,6.4299231269\H, 17.8703655911,8.2631704122,5.6003089048\C,15.4092603626,8.1287419053,6 .7879624574\H,15.7625165721,9.1664756918,6.7115014847\H,15.8105488985, 7.6920464438,7.713387889\H,14.3147995356,8.138641788,6.8530589122\C,13 .9717452864,4.5106403547,4.8698971043\C,14.7395004436,4.0777063168,3.7 427468245\C,15.4516058962,2.8686809405,3.8265994705\H,16.0536292607,2. 5568339497,2.9752604834\C,15.3950894119,2.0666540906,4.9584308226\H,15 .9539627054,1.132837861,4.9996858923\C,14.6037256972,2.4595631288,6.03 80032902\H,14.5496436084,1.8225904451,6.9172173229\C,13.8864864484,3.6 598669828,6.017852387\C,14.8527844127,4.845729298,2.4277226378\H,14.15 69039682,5.6866331612,2.4561441924\C,16.2693079137,5.4231967768,2.2416 289671\H,16.5423007715,6.0732601541,3.0756908849\H,16.3164176237,6.014 3860435,1.317522012\H,17.0051069382,4.6097285996,2.1730189762\C,14.486 5659459,3.9775828336,1.2047537745\H,15.2140008726,3.1685900874,1.05745 31992\H,14.4879342685,4.5997416153,0.2995499299\H,13.4916792373,3.5277 215216,1.31619694\C,13.1086024829,4.0548793738,7.2716136036\H,12.32976 31013,4.7664604711,6.981025313\C,12.3850804427,2.8847562449,7.96005750 45\H,11.7533931484,2.335412989,7.2525670299\H,11.7429029855,3.27806649 99,8.7585492978\H,13.0886199361,2.1761307264,8.4175293807\C,14.0515231 343,4.7804734512,8.2529473721\H,14.860459194,4.1081242559,8.5717507928 \H,13.4980586206,5.1067296396,9.1445849118\H,14.4975494796,5.662732551 6,7.7793331978\\Version=ES64L-G09RevD.01\State=1-A\HF=-6346.6616614\RM SD=2.878e-09\RMSF=5.272e-06\Dipole=0.0317647,-0.1687453,-0.4795755\Qua drupole=1.0388303,1.4919684,-2.5307987,-4.168115,1.7628764,-1.9836612\ PG=C01 [X(C48H68As2Sn1)]\\@ ARSENIC FOR SMELTER FUMES HAVE I BEEN NAMED, I AM AN EVIL POISONOUS SMOKE... BUT WHEN FROM POISON I AM FREED, THROUGH ART AND SLEIGHT OF HAND, THEN CAN I CURE BOTH MAN AND BEAST, FROM DIRE DISEASE OFTTIMES DIRECT THEM; BUT PREPARE ME CORRECTLY, AND TAKE GREAT CARE THAT YOU FAITHFULLY KEEP WATCHFUL GUARD OVER ME; FOR ELSE I AM POISON, AND POISON REMAIN, THAT PIERCES THE HEART OF MANY A ONE. ATTRIBUTED TO THE PROBABLY MYTHICAL 15TH CENTURY MONK, BASILIUS VALENTINUS Job cpu time: 3 days 13 hours 16 minutes 43.7 seconds. File lengths (MBytes): RWF= 1991 Int= 0 D2E= 0 Chk= 570 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 9 02:17:33 2017.