Entering Gaussian System, Link 0=g09 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /tmp/pbs.1762431.cx1b/Gau-20758.inp -scrdir=/tmp/pbs.1762431.cx1b/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 20759. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, 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. 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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 C.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, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 4-Mar-2016 ****************************************** %nprocshared=12 Will use up to 12 processors via shared memory. %mem=60GB %chk=/work/wh1413/55CNT/TS/quino/quino_aTS_B3111.chk ---------------------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq=sortmodes oniom(b3lyp/6-31g(d):b3lyp/6- 31g) geom=connectivity ---------------------------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=3,38=1,52=2,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 1/5=1,10=4,11=1,14=-1,18=20,38=1,52=2,53=3172/20; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,18=20,25=1,33=-1,91=3/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,52=2,53=2032/20; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,18=20,25=1,33=-1,91=3/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,52=2,53=1022/20; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=2,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/7=1,10=1,18=20,25=1,33=-1,91=3/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20,52=2,53=3016/20; 7/9=1,25=1,44=-1,91=3/16; 1/5=1,10=4,11=1,14=-1,18=20,52=2/3(2); 2/9=110/2; 99//99; 2/9=110/2; 1/5=1,11=1,14=-1,18=20,52=2,53=3173/20; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/7=1,33=-1,91=3/1,2,3,16; 1/5=1,11=1,14=-1,18=20,52=2,53=2033/20; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/7=1,33=-1,91=3/1,2,3,16; 1/5=1,11=1,14=-1,18=20,52=2,53=1023/20; 3/5=1,6=6,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7/7=1,33=-1,91=3/1,2,3,16; 1/5=1,11=1,14=-1,18=20,52=2,53=3015/20; 7/9=1,44=-1,91=3/16; 1/5=1,11=1,14=-1,18=20,52=2/3(-18); 2/9=110/2; 99//99; ------------------------ quino TS opt freq B3/111 ------------------------ Charge = 0 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 1 for high level calculation on model system. Charge = 0 Multiplicity = 1 for low level calculation on model system. Symbolic Z-Matrix: C 0 7.46109 0.28821 3.50256 L C 0 7.39725 1.59945 3.10843 L C 0 6.16997 2.13213 2.60258 L C 0 6.13024 3.00907 1.46224 L C 0 7.31627 3.38937 0.75753 L C 0 7.31324 3.41965 -0.61242 L C 0 6.12453 3.06994 -1.32886 L C 0 6.16233 2.24015 -2.50376 L C 0 7.38895 1.73042 -3.03375 L C 0 7.45476 0.43577 -3.47919 L C 0 6.29572 -0.39984 -3.41364 L C 0 6.36857 -1.77674 -3.00477 L C 0 7.60523 -2.39051 -2.62733 L C 0 7.6494 -3.22175 -1.53913 L C 0 6.45833 -3.47229 -0.78604 L C 0 6.45851 -3.5019 0.65139 L C 0 7.64978 -3.28476 1.41436 L C 0 7.60668 -2.50027 2.53678 L C 0 6.37096 -1.9007 2.93933 L C 0 6.30034 -0.54233 3.40633 L C 0 5.04576 0.1016 3.38172 L C 0 4.97942 1.47214 2.96789 L C 0 3.70596 1.98792 2.54973 L C 0 3.66388 2.85334 1.44683 L H 45 0. 0. C 0 4.90311 3.16088 0.78719 L C 0 4.89907 3.1935 -0.64512 L C 0 3.65531 2.91448 -1.31173 L H 46 0. 0. C 0 3.69829 2.08971 -2.44747 L C 0 4.97116 1.59271 -2.88922 L C 0 5.04002 0.24054 -3.36032 L C 0 3.83096 -0.53244 -3.3625 L C 0 3.90241 -1.87993 -2.97202 L C 0 5.17992 -2.40644 -2.58206 L C 0 5.22593 -3.27898 -1.44411 L C 0 3.99172 -3.57099 -0.77175 L C 0 3.99213 -3.59839 0.63319 L C 0 5.2263 -3.33414 1.3168 L C 0 5.18126 -2.50921 2.48978 L C 0 3.90447 -1.99647 2.90058 L C 0 3.83419 -0.66714 3.34907 L C 0 2.5598 -0.01321 3.38451 L C 0 2.49032 1.36088 2.96988 L H 43 0. 0. C 0 1.25508 1.91616 2.59968 H C 0 1.22746 2.839 1.48294 H C 0 2.41371 3.13003 0.82107 H C 0 2.40949 3.1623 -0.66644 H C 0 1.21419 2.85859 -1.32134 H C 0 1.24952 2.00278 -2.49651 H C 0 2.48622 1.47318 -2.89324 L H 48 0. 0. C 0 2.55607 0.12004 -3.37148 L C 0 1.37876 -0.65097 -3.39485 L C 0 1.45092 -2.02735 -2.99517 L C 0 2.69607 -2.55372 -2.59583 L C 0 2.74267 -3.43119 -1.45991 L C 0 1.54057 -3.73308 -0.78961 L C 0 1.54135 -3.76053 0.64531 L C 0 2.74346 -3.48466 1.32648 L C 0 2.69779 -2.65246 2.49601 L C 0 1.45355 -2.1403 2.9154 L C 0 1.38185 -0.78181 3.3714 L C 0 0.10621 -0.11957 3.36421 L H 62 0. 0. C 0 0.03576 1.22883 2.9918 H C 0 -1.25001 1.78646 2.59801 H C 0 -1.31824 2.70952 1.48418 H C 0 -0.06867 3.19135 0.81472 H C 0 -0.06079 3.07178 -0.63663 H C 0 -1.30249 2.72903 -1.3223 H C 0 -1.24808 1.87319 -2.49648 H C 0 0.03274 1.33507 -2.91634 H C 0 0.10246 0.00712 -3.36001 L H 69 0. 0. C 0 -1.09776 -0.78042 -3.3957 L C 0 -1.02597 -2.15708 -2.99611 L C 0 0.24277 -2.67513 -2.57333 L C 0 0.28756 -3.53757 -1.46087 L C 0 -0.93844 -3.86318 -0.79063 L C 0 -0.93747 -3.89074 0.6444 L C 0 0.28928 -3.59043 1.32478 L C 0 0.24584 -2.77131 2.46908 L C 0 -1.02149 -2.2702 2.91452 L C 0 -1.09289 -0.91161 3.37054 L C 0 -2.34463 -0.27026 3.38244 L C 0 -2.41925 1.10366 2.96834 L H 63 0. 0. C 0 -3.69419 1.59914 2.54719 L C 0 -3.74198 2.46329 1.44386 L H 85 0. 0. C 0 -2.52702 2.87056 0.8188 H C 0 -2.52387 2.90467 -0.66649 H C 0 -3.73655 2.52705 -1.31394 L H 86 0. 0. C 0 -3.69231 1.70314 -2.44996 L C 0 -2.42138 1.2167 -2.89461 L H 68 0. 0. C 0 -2.34902 -0.13621 -3.3724 L C 0 -3.54887 -0.91865 -3.36486 L C 0 -3.47949 -2.2662 -2.97454 L C 0 -2.20948 -2.81049 -2.59739 L C 0 -2.16503 -3.68813 -1.46177 L C 0 -3.39328 -3.95794 -0.77459 L C 0 -3.39186 -3.98561 0.63029 L C 0 -2.16234 -3.74197 1.3246 L C 0 -2.20489 -2.90976 2.49408 L C 0 -3.47395 -2.3837 2.89793 L C 0 -3.54357 -1.05437 3.34648 L C 0 -4.82912 -0.4171 3.37887 L C 0 -4.90663 0.95286 2.96472 L C 0 -6.15963 1.48384 2.59774 L C 0 -6.2111 2.35957 1.45728 L C 0 -5.00597 2.63921 0.78341 L C 0 -5.00354 2.67327 -0.64892 L C 0 -6.20884 2.42244 -1.33392 L C 0 -6.1583 1.59446 -2.5091 L C 0 -4.90528 1.07585 -2.89354 L C 0 -4.83199 -0.27637 -3.3646 L C 0 -6.01365 -1.04467 -3.41884 L C 0 -5.94268 -2.42128 -3.00946 L C 0 -4.69509 -2.92354 -2.58584 L C 0 -4.65062 -3.79637 -1.44794 L C 0 -5.85657 -4.11731 -0.79075 L C 0 -5.85471 -4.14745 0.64654 L C 0 -4.64728 -3.85219 1.31306 L C 0 -4.68961 -3.02749 2.4864 L C 0 -5.9368 -2.5471 2.93526 L C 0 -6.00918 -1.18909 3.40262 L C 0 -7.25089 -0.48487 3.49795 L C 0 -7.32472 0.82549 3.10319 L C 0 -7.42986 2.61356 0.75134 L C 0 -7.42852 2.64498 -0.61843 L C 0 -7.32437 0.95934 -3.04106 L C 0 -7.25392 -0.33484 -3.48638 L C 0 -7.10886 -3.16095 -2.63286 L C 0 -7.06682 -3.99229 -1.54479 L C 0 -7.06274 -4.05669 1.40884 L C 0 -7.10273 -3.27275 2.53165 L H 0 -8.28537 1.36057 3.09391 L H 0 -8.15063 -1.03195 3.815 L H 0 -8.36717 2.70042 1.31963 L H 0 -8.36482 2.75779 -1.18382 L H 0 -8.28365 1.49626 -3.01202 L H 0 -8.15463 -0.86692 -3.8252 L H 0 -8.04775 -2.98953 -3.17912 L H 0 -7.97077 -4.50854 -1.1904 L H 0 -7.96697 -4.55907 1.03564 L H 0 -8.03997 -3.12713 3.08809 L H 0 8.41324 -0.16149 3.81969 L H 0 8.29654 2.23232 3.10008 L H 0 8.23861 3.57479 1.32676 L H 0 8.23319 3.63004 -1.17683 L H 0 8.28702 2.36439 -3.00316 L H 0 8.40694 0.00094 -3.81616 L H 0 8.52157 -2.12195 -3.17277 L H 0 8.6021 -3.64065 -1.184 L H 0 8.60197 -3.68972 1.04202 L H 0 8.52323 -2.2569 3.09354 L C 0 -1.17954 5.84449 0.6777 H C 0 -1.22413 6.0113 -0.77 H C 0 -2.46933 6.44316 -1.35631 H C 0 -3.54499 6.7813 -0.58252 H C 0 -3.47771 6.66238 0.83626 H C 0 -2.34247 6.17589 1.43536 H H 0 -2.51964 6.53061 -2.43914 H H 0 -4.46161 7.13519 -1.04802 H H 0 -4.33868 6.9378 1.44042 H H 0 -2.30278 6.05623 2.5155 H C 0 -0.0745 5.22387 1.29354 H C 0 -0.15848 5.66694 -1.57246 H H 0 0.91522 5.35511 0.87024 H H 0 -0.077 5.1587 2.37945 H H 0 -0.25814 5.6905 -2.6548 H H 0 0.83933 5.50406 -1.19094 H GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3707 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.4305 calculate D2E/DX2 analytically ! ! R3 R(1,141) 1.0997 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4303 calculate D2E/DX2 analytically ! ! R5 R(2,142) 1.0997 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.4391 calculate D2E/DX2 analytically ! ! R7 R(3,22) 1.4094 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4311 calculate D2E/DX2 analytically ! ! R9 R(4,25) 1.4087 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3703 calculate D2E/DX2 analytically ! ! R11 R(5,143) 1.0996 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4313 calculate D2E/DX2 analytically ! ! R13 R(6,144) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.4389 calculate D2E/DX2 analytically ! ! R15 R(7,26) 1.4087 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.4301 calculate D2E/DX2 analytically ! ! R17 R(8,29) 1.4095 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3707 calculate D2E/DX2 analytically ! ! R19 R(9,145) 1.0997 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.4304 calculate D2E/DX2 analytically ! ! R21 R(10,146) 1.0997 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.4382 calculate D2E/DX2 analytically ! ! R23 R(11,30) 1.4106 calculate D2E/DX2 analytically ! ! R24 R(12,13) 1.4313 calculate D2E/DX2 analytically ! ! R25 R(12,33) 1.41 calculate D2E/DX2 analytically ! ! R26 R(13,14) 1.3701 calculate D2E/DX2 analytically ! ! R27 R(13,147) 1.0997 calculate D2E/DX2 analytically ! ! R28 R(14,15) 1.4313 calculate D2E/DX2 analytically ! ! R29 R(14,148) 1.0997 calculate D2E/DX2 analytically ! ! R30 R(15,16) 1.4377 calculate D2E/DX2 analytically ! ! R31 R(15,34) 1.4104 calculate D2E/DX2 analytically ! ! R32 R(16,17) 1.4312 calculate D2E/DX2 analytically ! ! R33 R(16,37) 1.4104 calculate D2E/DX2 analytically ! ! R34 R(17,18) 1.3701 calculate D2E/DX2 analytically ! ! R35 R(17,149) 1.0997 calculate D2E/DX2 analytically ! ! R36 R(18,19) 1.4313 calculate D2E/DX2 analytically ! ! R37 R(18,150) 1.0997 calculate D2E/DX2 analytically ! ! R38 R(19,20) 1.4381 calculate D2E/DX2 analytically ! ! R39 R(19,38) 1.4099 calculate D2E/DX2 analytically ! ! R40 R(20,21) 1.4104 calculate D2E/DX2 analytically ! ! R41 R(21,22) 1.4332 calculate D2E/DX2 analytically ! ! R42 R(21,40) 1.4352 calculate D2E/DX2 analytically ! ! R43 R(22,23) 1.4362 calculate D2E/DX2 analytically ! ! R44 R(23,24) 1.4025 calculate D2E/DX2 analytically ! ! R45 R(23,42) 1.4309 calculate D2E/DX2 analytically ! ! R46 R(24,25) 1.4371 calculate D2E/DX2 analytically ! ! R47 R(24,45) 1.4252 calculate D2E/DX2 analytically ! ! R48 R(25,26) 1.4327 calculate D2E/DX2 analytically ! ! R49 R(26,27) 1.4385 calculate D2E/DX2 analytically ! ! R50 R(27,28) 1.4043 calculate D2E/DX2 analytically ! ! R51 R(27,46) 1.4247 calculate D2E/DX2 analytically ! ! R52 R(28,29) 1.4361 calculate D2E/DX2 analytically ! ! R53 R(28,49) 1.4311 calculate D2E/DX2 analytically ! ! R54 R(29,30) 1.4335 calculate D2E/DX2 analytically ! ! R55 R(30,31) 1.435 calculate D2E/DX2 analytically ! ! R56 R(31,32) 1.4047 calculate D2E/DX2 analytically ! ! R57 R(31,50) 1.4322 calculate D2E/DX2 analytically ! ! R58 R(32,33) 1.4357 calculate D2E/DX2 analytically ! ! R59 R(32,53) 1.432 calculate D2E/DX2 analytically ! ! R60 R(33,34) 1.4347 calculate D2E/DX2 analytically ! ! R61 R(34,35) 1.4355 calculate D2E/DX2 analytically ! ! R62 R(35,36) 1.4052 calculate D2E/DX2 analytically ! ! R63 R(35,54) 1.4329 calculate D2E/DX2 analytically ! ! R64 R(36,37) 1.4354 calculate D2E/DX2 analytically ! ! R65 R(36,57) 1.4327 calculate D2E/DX2 analytically ! ! R66 R(37,38) 1.4347 calculate D2E/DX2 analytically ! ! R67 R(38,39) 1.4359 calculate D2E/DX2 analytically ! ! R68 R(39,40) 1.4047 calculate D2E/DX2 analytically ! ! R69 R(39,58) 1.4318 calculate D2E/DX2 analytically ! ! R70 R(40,41) 1.4328 calculate D2E/DX2 analytically ! ! R71 R(41,42) 1.437 calculate D2E/DX2 analytically ! ! R72 R(41,60) 1.4066 calculate D2E/DX2 analytically ! ! R73 R(42,43) 1.404 calculate D2E/DX2 analytically ! ! R74 R(43,44) 1.449 calculate D2E/DX2 analytically ! ! R75 R(43,62) 1.4536 calculate D2E/DX2 analytically ! ! R76 R(44,45) 1.3892 calculate D2E/DX2 analytically ! ! R77 R(44,65) 1.5002 calculate D2E/DX2 analytically ! ! R78 R(44,163) 2.6084 calculate D2E/DX2 analytically ! ! R79 R(45,46) 1.4879 calculate D2E/DX2 analytically ! ! R80 R(45,163) 2.6831 calculate D2E/DX2 analytically ! ! R81 R(46,47) 1.3964 calculate D2E/DX2 analytically ! ! R82 R(47,48) 1.4542 calculate D2E/DX2 analytically ! ! R83 R(47,66) 1.4628 calculate D2E/DX2 analytically ! ! R84 R(47,166) 2.6751 calculate D2E/DX2 analytically ! ! R85 R(48,49) 1.4026 calculate D2E/DX2 analytically ! ! R86 R(48,69) 1.4501 calculate D2E/DX2 analytically ! ! R87 R(49,50) 1.4369 calculate D2E/DX2 analytically ! ! R88 R(50,51) 1.4075 calculate D2E/DX2 analytically ! ! R89 R(51,52) 1.435 calculate D2E/DX2 analytically ! ! R90 R(51,70) 1.4364 calculate D2E/DX2 analytically ! ! R91 R(52,53) 1.4096 calculate D2E/DX2 analytically ! ! R92 R(52,73) 1.4343 calculate D2E/DX2 analytically ! ! R93 R(53,54) 1.4361 calculate D2E/DX2 analytically ! ! R94 R(54,55) 1.4091 calculate D2E/DX2 analytically ! ! R95 R(55,56) 1.4352 calculate D2E/DX2 analytically ! ! R96 R(55,74) 1.4349 calculate D2E/DX2 analytically ! ! R97 R(56,57) 1.409 calculate D2E/DX2 analytically ! ! R98 R(56,77) 1.4347 calculate D2E/DX2 analytically ! ! R99 R(57,58) 1.4361 calculate D2E/DX2 analytically ! ! R100 R(58,59) 1.4094 calculate D2E/DX2 analytically ! ! R101 R(59,60) 1.4348 calculate D2E/DX2 analytically ! ! R102 R(59,78) 1.4339 calculate D2E/DX2 analytically ! ! R103 R(60,61) 1.4373 calculate D2E/DX2 analytically ! ! R104 R(61,62) 1.4007 calculate D2E/DX2 analytically ! ! R105 R(61,80) 1.4371 calculate D2E/DX2 analytically ! ! R106 R(62,63) 1.4558 calculate D2E/DX2 analytically ! ! R107 R(63,64) 1.4482 calculate D2E/DX2 analytically ! ! R108 R(63,82) 1.4037 calculate D2E/DX2 analytically ! ! R109 R(64,65) 1.4972 calculate D2E/DX2 analytically ! ! R110 R(64,85) 1.3892 calculate D2E/DX2 analytically ! ! R111 R(65,66) 1.4563 calculate D2E/DX2 analytically ! ! R112 R(65,161) 2.0882 calculate D2E/DX2 analytically ! ! R113 R(65,163) 2.3776 calculate D2E/DX2 analytically ! ! R114 R(65,164) 2.5137 calculate D2E/DX2 analytically ! ! R115 R(66,67) 1.4593 calculate D2E/DX2 analytically ! ! R116 R(66,166) 2.6521 calculate D2E/DX2 analytically ! ! R117 R(67,68) 1.454 calculate D2E/DX2 analytically ! ! R118 R(67,86) 1.3974 calculate D2E/DX2 analytically ! ! R119 R(68,69) 1.4513 calculate D2E/DX2 analytically ! ! R120 R(68,89) 1.4022 calculate D2E/DX2 analytically ! ! R121 R(69,70) 1.4018 calculate D2E/DX2 analytically ! ! R122 R(70,71) 1.436 calculate D2E/DX2 analytically ! ! R123 R(71,72) 1.4353 calculate D2E/DX2 analytically ! ! R124 R(71,90) 1.4076 calculate D2E/DX2 analytically ! ! R125 R(72,73) 1.4342 calculate D2E/DX2 analytically ! ! R126 R(72,93) 1.4095 calculate D2E/DX2 analytically ! ! R127 R(73,74) 1.4083 calculate D2E/DX2 analytically ! ! R128 R(74,75) 1.4347 calculate D2E/DX2 analytically ! ! R129 R(75,76) 1.4353 calculate D2E/DX2 analytically ! ! R130 R(75,94) 1.4091 calculate D2E/DX2 analytically ! ! R131 R(76,77) 1.4346 calculate D2E/DX2 analytically ! ! R132 R(76,97) 1.4089 calculate D2E/DX2 analytically ! ! R133 R(77,78) 1.4079 calculate D2E/DX2 analytically ! ! R134 R(78,79) 1.4338 calculate D2E/DX2 analytically ! ! R135 R(79,80) 1.4349 calculate D2E/DX2 analytically ! ! R136 R(79,98) 1.4093 calculate D2E/DX2 analytically ! ! R137 R(80,81) 1.4065 calculate D2E/DX2 analytically ! ! R138 R(81,82) 1.4369 calculate D2E/DX2 analytically ! ! R139 R(81,100) 1.433 calculate D2E/DX2 analytically ! ! R140 R(82,83) 1.4312 calculate D2E/DX2 analytically ! ! R141 R(83,84) 1.4023 calculate D2E/DX2 analytically ! ! R142 R(83,102) 1.436 calculate D2E/DX2 analytically ! ! R143 R(84,85) 1.4257 calculate D2E/DX2 analytically ! ! R144 R(84,105) 1.4369 calculate D2E/DX2 analytically ! ! R145 R(85,86) 1.4857 calculate D2E/DX2 analytically ! ! R146 R(86,87) 1.4256 calculate D2E/DX2 analytically ! ! R147 R(87,88) 1.404 calculate D2E/DX2 analytically ! ! R148 R(87,106) 1.4384 calculate D2E/DX2 analytically ! ! R149 R(88,89) 1.4316 calculate D2E/DX2 analytically ! ! R150 R(88,109) 1.4358 calculate D2E/DX2 analytically ! ! R151 R(89,90) 1.4366 calculate D2E/DX2 analytically ! ! R152 R(90,91) 1.4324 calculate D2E/DX2 analytically ! ! R153 R(91,92) 1.4047 calculate D2E/DX2 analytically ! ! R154 R(91,110) 1.4349 calculate D2E/DX2 analytically ! ! R155 R(92,93) 1.4323 calculate D2E/DX2 analytically ! ! R156 R(92,113) 1.4356 calculate D2E/DX2 analytically ! ! R157 R(93,94) 1.4359 calculate D2E/DX2 analytically ! ! R158 R(94,95) 1.433 calculate D2E/DX2 analytically ! ! R159 R(95,96) 1.4052 calculate D2E/DX2 analytically ! ! R160 R(95,114) 1.4354 calculate D2E/DX2 analytically ! ! R161 R(96,97) 1.4329 calculate D2E/DX2 analytically ! ! R162 R(96,117) 1.4353 calculate D2E/DX2 analytically ! ! R163 R(97,98) 1.436 calculate D2E/DX2 analytically ! ! R164 R(98,99) 1.4319 calculate D2E/DX2 analytically ! ! R165 R(99,100) 1.4047 calculate D2E/DX2 analytically ! ! R166 R(99,118) 1.4359 calculate D2E/DX2 analytically ! ! R167 R(100,101) 1.4352 calculate D2E/DX2 analytically ! ! R168 R(101,102) 1.4333 calculate D2E/DX2 analytically ! ! R169 R(101,120) 1.4104 calculate D2E/DX2 analytically ! ! R170 R(102,103) 1.4095 calculate D2E/DX2 analytically ! ! R171 R(103,104) 1.4388 calculate D2E/DX2 analytically ! ! R172 R(103,122) 1.4305 calculate D2E/DX2 analytically ! ! R173 R(104,105) 1.4088 calculate D2E/DX2 analytically ! ! R174 R(104,123) 1.4312 calculate D2E/DX2 analytically ! ! R175 R(105,106) 1.4327 calculate D2E/DX2 analytically ! ! R176 R(106,107) 1.4089 calculate D2E/DX2 analytically ! ! R177 R(107,108) 1.4385 calculate D2E/DX2 analytically ! ! R178 R(107,124) 1.4315 calculate D2E/DX2 analytically ! ! R179 R(108,109) 1.4095 calculate D2E/DX2 analytically ! ! R180 R(108,125) 1.4304 calculate D2E/DX2 analytically ! ! R181 R(109,110) 1.4338 calculate D2E/DX2 analytically ! ! R182 R(110,111) 1.4105 calculate D2E/DX2 analytically ! ! R183 R(111,112) 1.4379 calculate D2E/DX2 analytically ! ! R184 R(111,126) 1.4306 calculate D2E/DX2 analytically ! ! R185 R(112,113) 1.41 calculate D2E/DX2 analytically ! ! R186 R(112,127) 1.4314 calculate D2E/DX2 analytically ! ! R187 R(113,114) 1.4348 calculate D2E/DX2 analytically ! ! R188 R(114,115) 1.4104 calculate D2E/DX2 analytically ! ! R189 R(115,116) 1.4376 calculate D2E/DX2 analytically ! ! R190 R(115,128) 1.4314 calculate D2E/DX2 analytically ! ! R191 R(116,117) 1.4104 calculate D2E/DX2 analytically ! ! R192 R(116,129) 1.4313 calculate D2E/DX2 analytically ! ! R193 R(117,118) 1.4348 calculate D2E/DX2 analytically ! ! R194 R(118,119) 1.4099 calculate D2E/DX2 analytically ! ! R195 R(119,120) 1.438 calculate D2E/DX2 analytically ! ! R196 R(119,130) 1.4314 calculate D2E/DX2 analytically ! ! R197 R(120,121) 1.4307 calculate D2E/DX2 analytically ! ! R198 R(121,122) 1.3705 calculate D2E/DX2 analytically ! ! R199 R(121,132) 1.0997 calculate D2E/DX2 analytically ! ! R200 R(122,131) 1.0997 calculate D2E/DX2 analytically ! ! R201 R(123,124) 1.3701 calculate D2E/DX2 analytically ! ! R202 R(123,133) 1.0996 calculate D2E/DX2 analytically ! ! R203 R(124,134) 1.0996 calculate D2E/DX2 analytically ! ! R204 R(125,126) 1.3705 calculate D2E/DX2 analytically ! ! R205 R(125,135) 1.0997 calculate D2E/DX2 analytically ! ! R206 R(126,136) 1.0996 calculate D2E/DX2 analytically ! ! R207 R(127,128) 1.37 calculate D2E/DX2 analytically ! ! R208 R(127,137) 1.0997 calculate D2E/DX2 analytically ! ! R209 R(128,138) 1.0997 calculate D2E/DX2 analytically ! ! R210 R(129,130) 1.37 calculate D2E/DX2 analytically ! ! R211 R(129,139) 1.0997 calculate D2E/DX2 analytically ! ! R212 R(130,140) 1.0997 calculate D2E/DX2 analytically ! ! R213 R(151,152) 1.458 calculate D2E/DX2 analytically ! ! R214 R(151,156) 1.427 calculate D2E/DX2 analytically ! ! R215 R(151,161) 1.4091 calculate D2E/DX2 analytically ! ! R216 R(152,153) 1.4425 calculate D2E/DX2 analytically ! ! R217 R(152,162) 1.3777 calculate D2E/DX2 analytically ! ! R218 R(153,154) 1.3675 calculate D2E/DX2 analytically ! ! R219 R(153,157) 1.0875 calculate D2E/DX2 analytically ! ! R220 R(154,155) 1.4253 calculate D2E/DX2 analytically ! ! R221 R(154,158) 1.0873 calculate D2E/DX2 analytically ! ! R222 R(155,156) 1.3727 calculate D2E/DX2 analytically ! ! R223 R(155,159) 1.0873 calculate D2E/DX2 analytically ! ! R224 R(156,160) 1.0875 calculate D2E/DX2 analytically ! ! R225 R(161,163) 1.0844 calculate D2E/DX2 analytically ! ! R226 R(161,164) 1.0879 calculate D2E/DX2 analytically ! ! R227 R(162,165) 1.0872 calculate D2E/DX2 analytically ! ! R228 R(162,166) 1.0806 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 119.8862 calculate D2E/DX2 analytically ! ! A2 A(2,1,141) 120.9597 calculate D2E/DX2 analytically ! ! A3 A(20,1,141) 118.9803 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 119.8627 calculate D2E/DX2 analytically ! ! A5 A(1,2,142) 120.9736 calculate D2E/DX2 analytically ! ! A6 A(3,2,142) 118.9901 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 122.0647 calculate D2E/DX2 analytically ! ! A8 A(2,3,22) 117.3054 calculate D2E/DX2 analytically ! ! A9 A(4,3,22) 117.8664 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.9561 calculate D2E/DX2 analytically ! ! A11 A(3,4,25) 117.9973 calculate D2E/DX2 analytically ! ! A12 A(5,4,25) 117.2144 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 119.7597 calculate D2E/DX2 analytically ! ! A14 A(4,5,143) 119.0174 calculate D2E/DX2 analytically ! ! A15 A(6,5,143) 121.0418 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 119.7926 calculate D2E/DX2 analytically ! ! A17 A(5,6,144) 121.0336 calculate D2E/DX2 analytically ! ! A18 A(7,6,144) 118.9892 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 121.8575 calculate D2E/DX2 analytically ! ! A20 A(6,7,26) 117.2641 calculate D2E/DX2 analytically ! ! A21 A(8,7,26) 118.0174 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 122.0504 calculate D2E/DX2 analytically ! ! A23 A(7,8,29) 117.7754 calculate D2E/DX2 analytically ! ! A24 A(9,8,29) 117.3731 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 119.8841 calculate D2E/DX2 analytically ! ! A26 A(8,9,145) 118.9893 calculate D2E/DX2 analytically ! ! A27 A(10,9,145) 120.952 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 119.8662 calculate D2E/DX2 analytically ! ! A29 A(9,10,146) 120.9723 calculate D2E/DX2 analytically ! ! A30 A(11,10,146) 118.9917 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 122.0926 calculate D2E/DX2 analytically ! ! A32 A(10,11,30) 117.2491 calculate D2E/DX2 analytically ! ! A33 A(12,11,30) 117.9694 calculate D2E/DX2 analytically ! ! A34 A(11,12,13) 121.9584 calculate D2E/DX2 analytically ! ! A35 A(11,12,33) 118.0407 calculate D2E/DX2 analytically ! ! A36 A(13,12,33) 117.2464 calculate D2E/DX2 analytically ! ! A37 A(12,13,14) 119.8342 calculate D2E/DX2 analytically ! ! A38 A(12,13,147) 118.9769 calculate D2E/DX2 analytically ! ! A39 A(14,13,147) 121.0144 calculate D2E/DX2 analytically ! ! A40 A(13,14,15) 119.821 calculate D2E/DX2 analytically ! ! A41 A(13,14,148) 121.0347 calculate D2E/DX2 analytically ! ! A42 A(15,14,148) 118.9704 calculate D2E/DX2 analytically ! ! A43 A(14,15,16) 121.9754 calculate D2E/DX2 analytically ! ! A44 A(14,15,34) 117.2355 calculate D2E/DX2 analytically ! ! A45 A(16,15,34) 117.9968 calculate D2E/DX2 analytically ! ! A46 A(15,16,17) 122.0027 calculate D2E/DX2 analytically ! ! A47 A(15,16,37) 117.9774 calculate D2E/DX2 analytically ! ! A48 A(17,16,37) 117.2343 calculate D2E/DX2 analytically ! ! A49 A(16,17,18) 119.8293 calculate D2E/DX2 analytically ! ! A50 A(16,17,149) 118.9693 calculate D2E/DX2 analytically ! ! A51 A(18,17,149) 121.0296 calculate D2E/DX2 analytically ! ! A52 A(17,18,19) 119.8304 calculate D2E/DX2 analytically ! ! A53 A(17,18,150) 121.0164 calculate D2E/DX2 analytically ! ! A54 A(19,18,150) 118.9792 calculate D2E/DX2 analytically ! ! A55 A(18,19,20) 121.9651 calculate D2E/DX2 analytically ! ! A56 A(18,19,38) 117.2619 calculate D2E/DX2 analytically ! ! A57 A(20,19,38) 118.0191 calculate D2E/DX2 analytically ! ! A58 A(1,20,19) 122.0308 calculate D2E/DX2 analytically ! ! A59 A(1,20,21) 117.25 calculate D2E/DX2 analytically ! ! A60 A(19,20,21) 117.9858 calculate D2E/DX2 analytically ! ! A61 A(20,21,22) 118.8694 calculate D2E/DX2 analytically ! ! A62 A(20,21,40) 120.4473 calculate D2E/DX2 analytically ! ! A63 A(22,21,40) 117.8115 calculate D2E/DX2 analytically ! ! A64 A(3,22,21) 118.9172 calculate D2E/DX2 analytically ! ! A65 A(3,22,23) 120.3559 calculate D2E/DX2 analytically ! ! A66 A(21,22,23) 117.9404 calculate D2E/DX2 analytically ! ! A67 A(22,23,24) 118.5002 calculate D2E/DX2 analytically ! ! A68 A(22,23,42) 120.6932 calculate D2E/DX2 analytically ! ! A69 A(24,23,42) 118.4115 calculate D2E/DX2 analytically ! ! A70 A(23,24,25) 117.8466 calculate D2E/DX2 analytically ! ! A71 A(23,24,45) 119.4318 calculate D2E/DX2 analytically ! ! A72 A(25,24,45) 120.8862 calculate D2E/DX2 analytically ! ! A73 A(4,25,24) 120.5381 calculate D2E/DX2 analytically ! ! A74 A(4,25,26) 118.9449 calculate D2E/DX2 analytically ! ! A75 A(24,25,26) 117.4715 calculate D2E/DX2 analytically ! ! A76 A(7,26,25) 118.7362 calculate D2E/DX2 analytically ! ! A77 A(7,26,27) 120.679 calculate D2E/DX2 analytically ! ! A78 A(25,26,27) 117.4724 calculate D2E/DX2 analytically ! ! A79 A(26,27,28) 117.5331 calculate D2E/DX2 analytically ! ! A80 A(26,27,46) 120.8265 calculate D2E/DX2 analytically ! ! A81 A(28,27,46) 119.6845 calculate D2E/DX2 analytically ! ! A82 A(27,28,29) 118.6313 calculate D2E/DX2 analytically ! ! A83 A(27,28,49) 118.6228 calculate D2E/DX2 analytically ! ! A84 A(29,28,49) 120.3839 calculate D2E/DX2 analytically ! ! A85 A(8,29,28) 120.3956 calculate D2E/DX2 analytically ! ! A86 A(8,29,30) 118.8515 calculate D2E/DX2 analytically ! ! A87 A(28,29,30) 118.0411 calculate D2E/DX2 analytically ! ! A88 A(11,30,29) 118.9084 calculate D2E/DX2 analytically ! ! A89 A(11,30,31) 120.3597 calculate D2E/DX2 analytically ! ! A90 A(29,30,31) 117.9107 calculate D2E/DX2 analytically ! ! A91 A(30,31,32) 118.2562 calculate D2E/DX2 analytically ! ! A92 A(30,31,50) 120.3056 calculate D2E/DX2 analytically ! ! A93 A(32,31,50) 118.949 calculate D2E/DX2 analytically ! ! A94 A(31,32,33) 118.199 calculate D2E/DX2 analytically ! ! A95 A(31,32,53) 118.7839 calculate D2E/DX2 analytically ! ! A96 A(33,32,53) 120.3748 calculate D2E/DX2 analytically ! ! A97 A(12,33,32) 120.325 calculate D2E/DX2 analytically ! ! A98 A(12,33,34) 118.8397 calculate D2E/DX2 analytically ! ! A99 A(32,33,34) 117.8395 calculate D2E/DX2 analytically ! ! A100 A(15,34,33) 118.7804 calculate D2E/DX2 analytically ! ! A101 A(15,34,35) 120.3211 calculate D2E/DX2 analytically ! ! A102 A(33,34,35) 117.8821 calculate D2E/DX2 analytically ! ! A103 A(34,35,36) 118.1656 calculate D2E/DX2 analytically ! ! A104 A(34,35,54) 120.3092 calculate D2E/DX2 analytically ! ! A105 A(36,35,54) 118.8368 calculate D2E/DX2 analytically ! ! A106 A(35,36,37) 118.2174 calculate D2E/DX2 analytically ! ! A107 A(35,36,57) 118.8161 calculate D2E/DX2 analytically ! ! A108 A(37,36,57) 120.2839 calculate D2E/DX2 analytically ! ! A109 A(16,37,36) 120.3049 calculate D2E/DX2 analytically ! ! A110 A(16,37,38) 118.7857 calculate D2E/DX2 analytically ! ! A111 A(36,37,38) 117.9192 calculate D2E/DX2 analytically ! ! A112 A(19,38,37) 118.8394 calculate D2E/DX2 analytically ! ! A113 A(19,38,39) 120.3299 calculate D2E/DX2 analytically ! ! A114 A(37,38,39) 117.8481 calculate D2E/DX2 analytically ! ! A115 A(38,39,40) 118.2779 calculate D2E/DX2 analytically ! ! A116 A(38,39,58) 120.3273 calculate D2E/DX2 analytically ! ! A117 A(40,39,58) 118.7911 calculate D2E/DX2 analytically ! ! A118 A(21,40,39) 118.1582 calculate D2E/DX2 analytically ! ! A119 A(21,40,41) 120.3843 calculate D2E/DX2 analytically ! ! A120 A(39,40,41) 118.9667 calculate D2E/DX2 analytically ! ! A121 A(40,41,42) 118.1834 calculate D2E/DX2 analytically ! ! A122 A(40,41,60) 119.6852 calculate D2E/DX2 analytically ! ! A123 A(42,41,60) 118.6426 calculate D2E/DX2 analytically ! ! A124 A(23,42,41) 117.5605 calculate D2E/DX2 analytically ! ! A125 A(23,42,43) 119.7828 calculate D2E/DX2 analytically ! ! A126 A(41,42,43) 119.7896 calculate D2E/DX2 analytically ! ! A127 A(42,43,44) 118.1564 calculate D2E/DX2 analytically ! ! A128 A(42,43,62) 118.6768 calculate D2E/DX2 analytically ! ! A129 A(44,43,62) 119.5429 calculate D2E/DX2 analytically ! ! A130 A(43,44,45) 118.9691 calculate D2E/DX2 analytically ! ! A131 A(43,44,65) 120.6197 calculate D2E/DX2 analytically ! ! A132 A(43,44,163) 142.9093 calculate D2E/DX2 analytically ! ! A133 A(45,44,65) 118.446 calculate D2E/DX2 analytically ! ! A134 A(24,45,44) 119.9465 calculate D2E/DX2 analytically ! ! A135 A(24,45,46) 116.4662 calculate D2E/DX2 analytically ! ! A136 A(24,45,163) 130.0074 calculate D2E/DX2 analytically ! ! A137 A(44,45,46) 118.5834 calculate D2E/DX2 analytically ! ! A138 A(46,45,163) 89.9285 calculate D2E/DX2 analytically ! ! A139 A(27,46,45) 116.5231 calculate D2E/DX2 analytically ! ! A140 A(27,46,47) 119.8847 calculate D2E/DX2 analytically ! ! A141 A(45,46,47) 117.8135 calculate D2E/DX2 analytically ! ! A142 A(46,47,48) 119.092 calculate D2E/DX2 analytically ! ! A143 A(46,47,66) 119.6603 calculate D2E/DX2 analytically ! ! A144 A(46,47,166) 83.2233 calculate D2E/DX2 analytically ! ! A145 A(48,47,66) 119.0258 calculate D2E/DX2 analytically ! ! A146 A(48,47,166) 128.6671 calculate D2E/DX2 analytically ! ! A147 A(47,48,49) 118.1779 calculate D2E/DX2 analytically ! ! A148 A(47,48,69) 118.9853 calculate D2E/DX2 analytically ! ! A149 A(49,48,69) 118.9542 calculate D2E/DX2 analytically ! ! A150 A(28,49,48) 119.7364 calculate D2E/DX2 analytically ! ! A151 A(28,49,50) 117.9188 calculate D2E/DX2 analytically ! ! A152 A(48,49,50) 119.5113 calculate D2E/DX2 analytically ! ! A153 A(31,50,49) 118.0488 calculate D2E/DX2 analytically ! ! A154 A(31,50,51) 119.6787 calculate D2E/DX2 analytically ! ! A155 A(49,50,51) 118.7326 calculate D2E/DX2 analytically ! ! A156 A(50,51,52) 118.6004 calculate D2E/DX2 analytically ! ! A157 A(50,51,70) 119.4625 calculate D2E/DX2 analytically ! ! A158 A(52,51,70) 118.5127 calculate D2E/DX2 analytically ! ! A159 A(51,52,53) 118.7823 calculate D2E/DX2 analytically ! ! A160 A(51,52,73) 118.2113 calculate D2E/DX2 analytically ! ! A161 A(53,52,73) 119.4781 calculate D2E/DX2 analytically ! ! A162 A(32,53,52) 119.6033 calculate D2E/DX2 analytically ! ! A163 A(32,53,54) 117.9002 calculate D2E/DX2 analytically ! ! A164 A(52,53,54) 118.7448 calculate D2E/DX2 analytically ! ! A165 A(35,54,53) 117.8891 calculate D2E/DX2 analytically ! ! A166 A(35,54,55) 119.6225 calculate D2E/DX2 analytically ! ! A167 A(53,54,55) 118.6522 calculate D2E/DX2 analytically ! ! A168 A(54,55,56) 118.636 calculate D2E/DX2 analytically ! ! A169 A(54,55,74) 119.5544 calculate D2E/DX2 analytically ! ! A170 A(56,55,74) 118.0876 calculate D2E/DX2 analytically ! ! A171 A(55,56,57) 118.6917 calculate D2E/DX2 analytically ! ! A172 A(55,56,77) 118.0843 calculate D2E/DX2 analytically ! ! A173 A(57,56,77) 119.4994 calculate D2E/DX2 analytically ! ! A174 A(36,57,56) 119.6096 calculate D2E/DX2 analytically ! ! A175 A(36,57,58) 117.8903 calculate D2E/DX2 analytically ! ! A176 A(56,57,58) 118.688 calculate D2E/DX2 analytically ! ! A177 A(39,58,57) 117.956 calculate D2E/DX2 analytically ! ! A178 A(39,58,59) 119.5677 calculate D2E/DX2 analytically ! ! A179 A(57,58,59) 118.7498 calculate D2E/DX2 analytically ! ! A180 A(58,59,60) 118.8664 calculate D2E/DX2 analytically ! ! A181 A(58,59,78) 119.4092 calculate D2E/DX2 analytically ! ! A182 A(60,59,78) 118.2632 calculate D2E/DX2 analytically ! ! A183 A(41,60,59) 118.587 calculate D2E/DX2 analytically ! ! A184 A(41,60,61) 119.441 calculate D2E/DX2 analytically ! ! A185 A(59,60,61) 118.6212 calculate D2E/DX2 analytically ! ! A186 A(60,61,62) 119.3097 calculate D2E/DX2 analytically ! ! A187 A(60,61,80) 119.1159 calculate D2E/DX2 analytically ! ! A188 A(62,61,80) 119.3266 calculate D2E/DX2 analytically ! ! A189 A(43,62,61) 118.9956 calculate D2E/DX2 analytically ! ! A190 A(43,62,63) 119.1297 calculate D2E/DX2 analytically ! ! A191 A(61,62,63) 119.0194 calculate D2E/DX2 analytically ! ! A192 A(62,63,64) 119.5912 calculate D2E/DX2 analytically ! ! A193 A(62,63,82) 118.555 calculate D2E/DX2 analytically ! ! A194 A(64,63,82) 118.2741 calculate D2E/DX2 analytically ! ! A195 A(63,64,65) 120.6428 calculate D2E/DX2 analytically ! ! A196 A(63,64,85) 118.8988 calculate D2E/DX2 analytically ! ! A197 A(65,64,85) 118.342 calculate D2E/DX2 analytically ! ! A198 A(44,65,64) 116.5074 calculate D2E/DX2 analytically ! ! A199 A(44,65,66) 114.8309 calculate D2E/DX2 analytically ! ! A200 A(44,65,161) 97.4051 calculate D2E/DX2 analytically ! ! A201 A(44,65,164) 84.803 calculate D2E/DX2 analytically ! ! A202 A(64,65,66) 115.0688 calculate D2E/DX2 analytically ! ! A203 A(64,65,161) 102.0275 calculate D2E/DX2 analytically ! ! A204 A(64,65,163) 128.8873 calculate D2E/DX2 analytically ! ! A205 A(64,65,164) 88.3252 calculate D2E/DX2 analytically ! ! A206 A(66,65,161) 107.9659 calculate D2E/DX2 analytically ! ! A207 A(66,65,163) 95.4943 calculate D2E/DX2 analytically ! ! A208 A(66,65,164) 133.2068 calculate D2E/DX2 analytically ! ! A209 A(163,65,164) 43.4972 calculate D2E/DX2 analytically ! ! A210 A(47,66,65) 118.8927 calculate D2E/DX2 analytically ! ! A211 A(47,66,67) 119.1747 calculate D2E/DX2 analytically ! ! A212 A(65,66,67) 118.879 calculate D2E/DX2 analytically ! ! A213 A(65,66,166) 97.7494 calculate D2E/DX2 analytically ! ! A214 A(67,66,166) 113.9541 calculate D2E/DX2 analytically ! ! A215 A(66,67,68) 119.0691 calculate D2E/DX2 analytically ! ! A216 A(66,67,86) 119.5835 calculate D2E/DX2 analytically ! ! A217 A(68,67,86) 119.0567 calculate D2E/DX2 analytically ! ! A218 A(67,68,69) 119.0049 calculate D2E/DX2 analytically ! ! A219 A(67,68,89) 118.266 calculate D2E/DX2 analytically ! ! A220 A(69,68,89) 118.8633 calculate D2E/DX2 analytically ! ! A221 A(48,69,68) 119.0812 calculate D2E/DX2 analytically ! ! A222 A(48,69,70) 119.085 calculate D2E/DX2 analytically ! ! A223 A(68,69,70) 119.1229 calculate D2E/DX2 analytically ! ! A224 A(51,70,69) 119.0695 calculate D2E/DX2 analytically ! ! A225 A(51,70,71) 119.3923 calculate D2E/DX2 analytically ! ! A226 A(69,70,71) 119.0668 calculate D2E/DX2 analytically ! ! A227 A(70,71,72) 118.5104 calculate D2E/DX2 analytically ! ! A228 A(70,71,90) 119.4454 calculate D2E/DX2 analytically ! ! A229 A(72,71,90) 118.6098 calculate D2E/DX2 analytically ! ! A230 A(71,72,73) 118.2153 calculate D2E/DX2 analytically ! ! A231 A(71,72,93) 118.7775 calculate D2E/DX2 analytically ! ! A232 A(73,72,93) 119.4711 calculate D2E/DX2 analytically ! ! A233 A(52,73,72) 119.6917 calculate D2E/DX2 analytically ! ! A234 A(52,73,74) 118.8234 calculate D2E/DX2 analytically ! ! A235 A(72,73,74) 118.8295 calculate D2E/DX2 analytically ! ! A236 A(55,74,73) 118.7349 calculate D2E/DX2 analytically ! ! A237 A(55,74,75) 119.7859 calculate D2E/DX2 analytically ! ! A238 A(73,74,75) 118.7397 calculate D2E/DX2 analytically ! ! A239 A(74,75,76) 118.0901 calculate D2E/DX2 analytically ! ! A240 A(74,75,94) 119.548 calculate D2E/DX2 analytically ! ! A241 A(76,75,94) 118.6317 calculate D2E/DX2 analytically ! ! A242 A(75,76,77) 118.0826 calculate D2E/DX2 analytically ! ! A243 A(75,76,97) 118.6897 calculate D2E/DX2 analytically ! ! A244 A(77,76,97) 119.4947 calculate D2E/DX2 analytically ! ! A245 A(56,77,76) 119.792 calculate D2E/DX2 analytically ! ! A246 A(56,77,78) 118.7393 calculate D2E/DX2 analytically ! ! A247 A(76,77,78) 118.7428 calculate D2E/DX2 analytically ! ! A248 A(59,78,77) 118.8841 calculate D2E/DX2 analytically ! ! A249 A(59,78,79) 119.6036 calculate D2E/DX2 analytically ! ! A250 A(77,78,79) 118.8888 calculate D2E/DX2 analytically ! ! A251 A(78,79,80) 118.2718 calculate D2E/DX2 analytically ! ! A252 A(78,79,98) 119.4016 calculate D2E/DX2 analytically ! ! A253 A(80,79,98) 118.8624 calculate D2E/DX2 analytically ! ! A254 A(61,80,79) 118.6154 calculate D2E/DX2 analytically ! ! A255 A(61,80,81) 119.4258 calculate D2E/DX2 analytically ! ! A256 A(79,80,81) 118.6018 calculate D2E/DX2 analytically ! ! A257 A(80,81,82) 118.6705 calculate D2E/DX2 analytically ! ! A258 A(80,81,100) 119.6606 calculate D2E/DX2 analytically ! ! A259 A(82,81,100) 118.1969 calculate D2E/DX2 analytically ! ! A260 A(63,82,81) 119.8588 calculate D2E/DX2 analytically ! ! A261 A(63,82,83) 119.7345 calculate D2E/DX2 analytically ! ! A262 A(81,82,83) 117.5217 calculate D2E/DX2 analytically ! ! A263 A(82,83,84) 118.3745 calculate D2E/DX2 analytically ! ! A264 A(82,83,102) 120.7154 calculate D2E/DX2 analytically ! ! A265 A(84,83,102) 118.5127 calculate D2E/DX2 analytically ! ! A266 A(83,84,85) 119.4682 calculate D2E/DX2 analytically ! ! A267 A(83,84,105) 117.8436 calculate D2E/DX2 analytically ! ! A268 A(85,84,105) 120.8725 calculate D2E/DX2 analytically ! ! A269 A(64,85,84) 119.8947 calculate D2E/DX2 analytically ! ! A270 A(64,85,86) 118.6635 calculate D2E/DX2 analytically ! ! A271 A(84,85,86) 116.5295 calculate D2E/DX2 analytically ! ! A272 A(67,86,85) 117.9144 calculate D2E/DX2 analytically ! ! A273 A(67,86,87) 119.8058 calculate D2E/DX2 analytically ! ! A274 A(85,86,87) 116.4968 calculate D2E/DX2 analytically ! ! A275 A(86,87,88) 119.7422 calculate D2E/DX2 analytically ! ! A276 A(86,87,106) 120.8228 calculate D2E/DX2 analytically ! ! A277 A(88,87,106) 117.4834 calculate D2E/DX2 analytically ! ! A278 A(87,88,89) 118.5973 calculate D2E/DX2 analytically ! ! A279 A(87,88,109) 118.6675 calculate D2E/DX2 analytically ! ! A280 A(89,88,109) 120.3688 calculate D2E/DX2 analytically ! ! A281 A(68,89,88) 119.7071 calculate D2E/DX2 analytically ! ! A282 A(68,89,90) 119.5508 calculate D2E/DX2 analytically ! ! A283 A(88,89,90) 117.9038 calculate D2E/DX2 analytically ! ! A284 A(71,90,89) 118.7695 calculate D2E/DX2 analytically ! ! A285 A(71,90,91) 119.6505 calculate D2E/DX2 analytically ! ! A286 A(89,90,91) 118.0638 calculate D2E/DX2 analytically ! ! A287 A(90,91,92) 118.9541 calculate D2E/DX2 analytically ! ! A288 A(90,91,110) 120.2996 calculate D2E/DX2 analytically ! ! A289 A(92,91,110) 118.2644 calculate D2E/DX2 analytically ! ! A290 A(91,92,93) 118.7861 calculate D2E/DX2 analytically ! ! A291 A(91,92,113) 118.2092 calculate D2E/DX2 analytically ! ! A292 A(93,92,113) 120.3666 calculate D2E/DX2 analytically ! ! A293 A(72,93,92) 119.5966 calculate D2E/DX2 analytically ! ! A294 A(72,93,94) 118.7556 calculate D2E/DX2 analytically ! ! A295 A(92,93,94) 117.9028 calculate D2E/DX2 analytically ! ! A296 A(75,94,93) 118.6564 calculate D2E/DX2 analytically ! ! A297 A(75,94,95) 119.6229 calculate D2E/DX2 analytically ! ! A298 A(93,94,95) 117.8905 calculate D2E/DX2 analytically ! ! A299 A(94,95,96) 118.8341 calculate D2E/DX2 analytically ! ! A300 A(94,95,114) 120.3067 calculate D2E/DX2 analytically ! ! A301 A(96,95,114) 118.1711 calculate D2E/DX2 analytically ! ! A302 A(95,96,97) 118.8145 calculate D2E/DX2 analytically ! ! A303 A(95,96,117) 118.2223 calculate D2E/DX2 analytically ! ! A304 A(97,96,117) 120.2807 calculate D2E/DX2 analytically ! ! A305 A(76,97,96) 119.61 calculate D2E/DX2 analytically ! ! A306 A(76,97,98) 118.6939 calculate D2E/DX2 analytically ! ! A307 A(96,97,98) 117.8876 calculate D2E/DX2 analytically ! ! A308 A(79,98,97) 118.7552 calculate D2E/DX2 analytically ! ! A309 A(79,98,99) 119.5597 calculate D2E/DX2 analytically ! ! A310 A(97,98,99) 117.9612 calculate D2E/DX2 analytically ! ! A311 A(98,99,100) 118.7938 calculate D2E/DX2 analytically ! ! A312 A(98,99,118) 120.318 calculate D2E/DX2 analytically ! ! A313 A(100,99,118) 118.2866 calculate D2E/DX2 analytically ! ! A314 A(81,100,99) 118.9707 calculate D2E/DX2 analytically ! ! A315 A(81,100,101) 120.3901 calculate D2E/DX2 analytically ! ! A316 A(99,100,101) 118.1514 calculate D2E/DX2 analytically ! ! A317 A(100,101,102) 117.7961 calculate D2E/DX2 analytically ! ! A318 A(100,101,120) 120.4512 calculate D2E/DX2 analytically ! ! A319 A(102,101,120) 118.8687 calculate D2E/DX2 analytically ! ! A320 A(83,102,101) 117.9392 calculate D2E/DX2 analytically ! ! A321 A(83,102,103) 120.3544 calculate D2E/DX2 analytically ! ! A322 A(101,102,103) 118.9063 calculate D2E/DX2 analytically ! ! A323 A(102,103,104) 117.8695 calculate D2E/DX2 analytically ! ! A324 A(102,103,122) 117.3016 calculate D2E/DX2 analytically ! ! A325 A(104,103,122) 122.0762 calculate D2E/DX2 analytically ! ! A326 A(103,104,105) 117.9928 calculate D2E/DX2 analytically ! ! A327 A(103,104,123) 121.9684 calculate D2E/DX2 analytically ! ! A328 A(105,104,123) 117.2144 calculate D2E/DX2 analytically ! ! A329 A(84,105,104) 120.5529 calculate D2E/DX2 analytically ! ! A330 A(84,105,106) 117.4456 calculate D2E/DX2 analytically ! ! A331 A(104,105,106) 118.9711 calculate D2E/DX2 analytically ! ! A332 A(87,106,105) 117.4702 calculate D2E/DX2 analytically ! ! A333 A(87,106,107) 120.7097 calculate D2E/DX2 analytically ! ! A334 A(105,106,107) 118.7107 calculate D2E/DX2 analytically ! ! A335 A(106,107,108) 118.0113 calculate D2E/DX2 analytically ! ! A336 A(106,107,124) 117.2738 calculate D2E/DX2 analytically ! ! A337 A(108,107,124) 121.8547 calculate D2E/DX2 analytically ! ! A338 A(107,108,109) 117.7641 calculate D2E/DX2 analytically ! ! A339 A(107,108,125) 122.0571 calculate D2E/DX2 analytically ! ! A340 A(109,108,125) 117.3791 calculate D2E/DX2 analytically ! ! A341 A(88,109,108) 120.3963 calculate D2E/DX2 analytically ! ! A342 A(88,109,110) 118.0571 calculate D2E/DX2 analytically ! ! A343 A(108,109,110) 118.819 calculate D2E/DX2 analytically ! ! A344 A(91,110,109) 117.8994 calculate D2E/DX2 analytically ! ! A345 A(91,110,111) 120.3521 calculate D2E/DX2 analytically ! ! A346 A(109,110,111) 118.9156 calculate D2E/DX2 analytically ! ! A347 A(110,111,112) 117.9802 calculate D2E/DX2 analytically ! ! A348 A(110,111,126) 117.2476 calculate D2E/DX2 analytically ! ! A349 A(112,111,126) 122.0887 calculate D2E/DX2 analytically ! ! A350 A(111,112,113) 118.0484 calculate D2E/DX2 analytically ! ! A351 A(111,112,127) 121.9648 calculate D2E/DX2 analytically ! ! A352 A(113,112,127) 117.2413 calculate D2E/DX2 analytically ! ! A353 A(92,113,112) 120.3159 calculate D2E/DX2 analytically ! ! A354 A(92,113,114) 117.8422 calculate D2E/DX2 analytically ! ! A355 A(112,113,114) 118.841 calculate D2E/DX2 analytically ! ! A356 A(95,114,113) 117.8821 calculate D2E/DX2 analytically ! ! A357 A(95,114,115) 120.3166 calculate D2E/DX2 analytically ! ! A358 A(113,114,115) 118.7815 calculate D2E/DX2 analytically ! ! A359 A(114,115,116) 118.0034 calculate D2E/DX2 analytically ! ! A360 A(114,115,128) 117.2325 calculate D2E/DX2 analytically ! ! A361 A(116,115,128) 121.9778 calculate D2E/DX2 analytically ! ! A362 A(115,116,117) 117.9813 calculate D2E/DX2 analytically ! ! A363 A(115,116,129) 122.0088 calculate D2E/DX2 analytically ! ! A364 A(117,116,129) 117.2298 calculate D2E/DX2 analytically ! ! A365 A(96,117,116) 120.2999 calculate D2E/DX2 analytically ! ! A366 A(96,117,118) 117.9207 calculate D2E/DX2 analytically ! ! A367 A(116,117,118) 118.785 calculate D2E/DX2 analytically ! ! A368 A(99,118,117) 117.8479 calculate D2E/DX2 analytically ! ! A369 A(99,118,119) 120.3265 calculate D2E/DX2 analytically ! ! A370 A(117,118,119) 118.836 calculate D2E/DX2 analytically ! ! A371 A(118,119,120) 118.0202 calculate D2E/DX2 analytically ! ! A372 A(118,119,130) 117.2609 calculate D2E/DX2 analytically ! ! A373 A(120,119,130) 121.9649 calculate D2E/DX2 analytically ! ! A374 A(101,120,119) 117.9913 calculate D2E/DX2 analytically ! ! A375 A(101,120,121) 117.251 calculate D2E/DX2 analytically ! ! A376 A(119,120,121) 122.0182 calculate D2E/DX2 analytically ! ! A377 A(120,121,122) 119.8793 calculate D2E/DX2 analytically ! ! A378 A(120,121,132) 118.9753 calculate D2E/DX2 analytically ! ! A379 A(122,121,132) 120.9719 calculate D2E/DX2 analytically ! ! A380 A(103,122,121) 119.8628 calculate D2E/DX2 analytically ! ! A381 A(103,122,131) 118.9854 calculate D2E/DX2 analytically ! ! A382 A(121,122,131) 120.9784 calculate D2E/DX2 analytically ! ! A383 A(104,123,124) 119.7596 calculate D2E/DX2 analytically ! ! A384 A(104,123,133) 119.0132 calculate D2E/DX2 analytically ! ! A385 A(124,123,133) 121.0455 calculate D2E/DX2 analytically ! ! A386 A(107,124,123) 119.7997 calculate D2E/DX2 analytically ! ! A387 A(107,124,134) 118.9782 calculate D2E/DX2 analytically ! ! A388 A(123,124,134) 121.0361 calculate D2E/DX2 analytically ! ! A389 A(108,125,126) 119.8832 calculate D2E/DX2 analytically ! ! A390 A(108,125,135) 118.9793 calculate D2E/DX2 analytically ! ! A391 A(126,125,135) 120.9636 calculate D2E/DX2 analytically ! ! A392 A(111,126,125) 119.8531 calculate D2E/DX2 analytically ! ! A393 A(111,126,136) 118.985 calculate D2E/DX2 analytically ! ! A394 A(125,126,136) 120.994 calculate D2E/DX2 analytically ! ! A395 A(112,127,128) 119.8375 calculate D2E/DX2 analytically ! ! A396 A(112,127,137) 118.9694 calculate D2E/DX2 analytically ! ! A397 A(128,127,137) 121.0191 calculate D2E/DX2 analytically ! ! A398 A(115,128,127) 119.8239 calculate D2E/DX2 analytically ! ! A399 A(115,128,138) 118.9635 calculate D2E/DX2 analytically ! ! A400 A(127,128,138) 121.0397 calculate D2E/DX2 analytically ! ! A401 A(116,129,130) 119.8291 calculate D2E/DX2 analytically ! ! A402 A(116,129,139) 118.9651 calculate D2E/DX2 analytically ! ! A403 A(130,129,139) 121.0348 calculate D2E/DX2 analytically ! ! A404 A(119,130,129) 119.8294 calculate D2E/DX2 analytically ! ! A405 A(119,130,140) 118.9745 calculate D2E/DX2 analytically ! ! A406 A(129,130,140) 121.0222 calculate D2E/DX2 analytically ! ! A407 A(152,151,156) 118.406 calculate D2E/DX2 analytically ! ! A408 A(152,151,161) 120.5536 calculate D2E/DX2 analytically ! ! A409 A(156,151,161) 120.6205 calculate D2E/DX2 analytically ! ! A410 A(151,152,153) 117.6617 calculate D2E/DX2 analytically ! ! A411 A(151,152,162) 121.742 calculate D2E/DX2 analytically ! ! A412 A(153,152,162) 120.3836 calculate D2E/DX2 analytically ! ! A413 A(152,153,154) 121.5358 calculate D2E/DX2 analytically ! ! A414 A(152,153,157) 117.9505 calculate D2E/DX2 analytically ! ! A415 A(154,153,157) 120.4725 calculate D2E/DX2 analytically ! ! A416 A(153,154,155) 120.3626 calculate D2E/DX2 analytically ! ! A417 A(153,154,158) 120.0895 calculate D2E/DX2 analytically ! ! A418 A(155,154,158) 119.5458 calculate D2E/DX2 analytically ! ! A419 A(154,155,156) 120.2004 calculate D2E/DX2 analytically ! ! A420 A(154,155,159) 119.6437 calculate D2E/DX2 analytically ! ! A421 A(156,155,159) 120.1414 calculate D2E/DX2 analytically ! ! A422 A(151,156,155) 121.6382 calculate D2E/DX2 analytically ! ! A423 A(151,156,160) 118.1684 calculate D2E/DX2 analytically ! ! A424 A(155,156,160) 120.1771 calculate D2E/DX2 analytically ! ! A425 A(65,161,151) 109.3098 calculate D2E/DX2 analytically ! ! A426 A(151,161,163) 119.4617 calculate D2E/DX2 analytically ! ! A427 A(151,161,164) 117.4414 calculate D2E/DX2 analytically ! ! A428 A(163,161,164) 113.5156 calculate D2E/DX2 analytically ! ! A429 A(152,162,165) 120.2339 calculate D2E/DX2 analytically ! ! A430 A(152,162,166) 123.1107 calculate D2E/DX2 analytically ! ! A431 A(165,162,166) 116.0659 calculate D2E/DX2 analytically ! ! A432 A(44,163,161) 84.3083 calculate D2E/DX2 analytically ! ! A433 A(45,163,65) 58.3972 calculate D2E/DX2 analytically ! ! A434 A(45,163,161) 114.6151 calculate D2E/DX2 analytically ! ! A435 A(47,166,162) 105.144 calculate D2E/DX2 analytically ! ! A436 A(66,166,162) 84.1822 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 0.0071 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,142) -175.1565 calculate D2E/DX2 analytically ! ! D3 D(141,1,2,3) 175.1669 calculate D2E/DX2 analytically ! ! D4 D(141,1,2,142) 0.0033 calculate D2E/DX2 analytically ! ! D5 D(2,1,20,19) 138.2314 calculate D2E/DX2 analytically ! ! D6 D(2,1,20,21) -22.6481 calculate D2E/DX2 analytically ! ! D7 D(141,1,20,19) -37.024 calculate D2E/DX2 analytically ! ! D8 D(141,1,20,21) 162.0965 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -138.185 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,22) 22.5703 calculate D2E/DX2 analytically ! ! D11 D(142,2,3,4) 37.0745 calculate D2E/DX2 analytically ! ! D12 D(142,2,3,22) -162.1702 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.6654 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,25) 161.0711 calculate D2E/DX2 analytically ! ! D15 D(22,3,4,5) -159.9872 calculate D2E/DX2 analytically ! ! D16 D(22,3,4,25) 0.4185 calculate D2E/DX2 analytically ! ! D17 D(2,3,22,21) -22.265 calculate D2E/DX2 analytically ! ! D18 D(2,3,22,23) 177.0225 calculate D2E/DX2 analytically ! ! D19 D(4,3,22,21) 139.3161 calculate D2E/DX2 analytically ! ! D20 D(4,3,22,23) -21.3964 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 137.4981 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,143) -37.663 calculate D2E/DX2 analytically ! ! D23 D(25,4,5,6) -23.0528 calculate D2E/DX2 analytically ! ! D24 D(25,4,5,143) 161.7861 calculate D2E/DX2 analytically ! ! D25 D(3,4,25,24) 21.2426 calculate D2E/DX2 analytically ! ! D26 D(3,4,25,26) -138.5291 calculate D2E/DX2 analytically ! ! D27 D(5,4,25,24) -177.4176 calculate D2E/DX2 analytically ! ! D28 D(5,4,25,26) 22.8108 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) -0.0423 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,144) -175.054 calculate D2E/DX2 analytically ! ! D31 D(143,5,6,7) 175.0187 calculate D2E/DX2 analytically ! ! D32 D(143,5,6,144) 0.0069 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,8) -137.2519 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,26) 23.2093 calculate D2E/DX2 analytically ! ! D35 D(144,6,7,8) 37.8619 calculate D2E/DX2 analytically ! ! D36 D(144,6,7,26) -161.6769 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,9) -0.792 calculate D2E/DX2 analytically ! ! D38 D(6,7,8,29) 159.746 calculate D2E/DX2 analytically ! ! D39 D(26,7,8,9) -161.1126 calculate D2E/DX2 analytically ! ! D40 D(26,7,8,29) -0.5746 calculate D2E/DX2 analytically ! ! D41 D(6,7,26,25) -23.0048 calculate D2E/DX2 analytically ! ! D42 D(6,7,26,27) 177.4373 calculate D2E/DX2 analytically ! ! D43 D(8,7,26,25) 138.2248 calculate D2E/DX2 analytically ! ! D44 D(8,7,26,27) -21.3331 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,10) 138.0904 calculate D2E/DX2 analytically ! ! D46 D(7,8,9,145) -37.1534 calculate D2E/DX2 analytically ! ! D47 D(29,8,9,10) -22.5217 calculate D2E/DX2 analytically ! ! D48 D(29,8,9,145) 162.2345 calculate D2E/DX2 analytically ! ! D49 D(7,8,29,28) 21.5508 calculate D2E/DX2 analytically ! ! D50 D(7,8,29,30) -139.4326 calculate D2E/DX2 analytically ! ! D51 D(9,8,29,28) -176.9916 calculate D2E/DX2 analytically ! ! D52 D(9,8,29,30) 22.0251 calculate D2E/DX2 analytically ! ! D53 D(8,9,10,11) 0.0753 calculate D2E/DX2 analytically ! ! D54 D(8,9,10,146) -175.1414 calculate D2E/DX2 analytically ! ! D55 D(145,9,10,11) 175.224 calculate D2E/DX2 analytically ! ! D56 D(145,9,10,146) 0.0072 calculate D2E/DX2 analytically ! ! D57 D(9,10,11,12) -138.4413 calculate D2E/DX2 analytically ! ! D58 D(9,10,11,30) 22.5859 calculate D2E/DX2 analytically ! ! D59 D(146,10,11,12) 36.8702 calculate D2E/DX2 analytically ! ! D60 D(146,10,11,30) -162.1027 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) 0.5594 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,33) 161.2337 calculate D2E/DX2 analytically ! ! D63 D(30,11,12,13) -160.3378 calculate D2E/DX2 analytically ! ! D64 D(30,11,12,33) 0.3365 calculate D2E/DX2 analytically ! ! D65 D(10,11,30,29) -22.6202 calculate D2E/DX2 analytically ! ! D66 D(10,11,30,31) 176.7893 calculate D2E/DX2 analytically ! ! D67 D(12,11,30,29) 139.2082 calculate D2E/DX2 analytically ! ! D68 D(12,11,30,31) -21.3823 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) 137.7721 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,147) -37.4768 calculate D2E/DX2 analytically ! ! D71 D(33,12,13,14) -23.0475 calculate D2E/DX2 analytically ! ! D72 D(33,12,13,147) 161.7037 calculate D2E/DX2 analytically ! ! D73 D(11,12,33,32) 21.1048 calculate D2E/DX2 analytically ! ! D74 D(11,12,33,34) -138.9005 calculate D2E/DX2 analytically ! ! D75 D(13,12,33,32) -177.3055 calculate D2E/DX2 analytically ! ! D76 D(13,12,33,34) 22.6891 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,15) 0.0289 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,148) -175.1296 calculate D2E/DX2 analytically ! ! D79 D(147,13,14,15) 175.179 calculate D2E/DX2 analytically ! ! D80 D(147,13,14,148) 0.0205 calculate D2E/DX2 analytically ! ! D81 D(13,14,15,16) -137.5753 calculate D2E/DX2 analytically ! ! D82 D(13,14,15,34) 23.1084 calculate D2E/DX2 analytically ! ! D83 D(148,14,15,16) 37.6831 calculate D2E/DX2 analytically ! ! D84 D(148,14,15,34) -161.6332 calculate D2E/DX2 analytically ! ! D85 D(14,15,16,17) -0.1006 calculate D2E/DX2 analytically ! ! D86 D(14,15,16,37) 160.4654 calculate D2E/DX2 analytically ! ! D87 D(34,15,16,17) -160.6442 calculate D2E/DX2 analytically ! ! D88 D(34,15,16,37) -0.0782 calculate D2E/DX2 analytically ! ! D89 D(14,15,34,33) -22.9825 calculate D2E/DX2 analytically ! ! D90 D(14,15,34,35) 177.0703 calculate D2E/DX2 analytically ! ! D91 D(16,15,34,33) 138.4885 calculate D2E/DX2 analytically ! ! D92 D(16,15,34,35) -21.4586 calculate D2E/DX2 analytically ! ! D93 D(15,16,17,18) 137.6462 calculate D2E/DX2 analytically ! ! D94 D(15,16,17,149) -37.6397 calculate D2E/DX2 analytically ! ! D95 D(37,16,17,18) -23.0564 calculate D2E/DX2 analytically ! ! D96 D(37,16,17,149) 161.6578 calculate D2E/DX2 analytically ! ! D97 D(15,16,37,36) 21.5436 calculate D2E/DX2 analytically ! ! D98 D(15,16,37,38) -138.4952 calculate D2E/DX2 analytically ! ! D99 D(17,16,37,36) -176.9581 calculate D2E/DX2 analytically ! ! D100 D(17,16,37,38) 23.003 calculate D2E/DX2 analytically ! ! D101 D(16,17,18,19) -0.0809 calculate D2E/DX2 analytically ! ! D102 D(16,17,18,150) -175.2378 calculate D2E/DX2 analytically ! ! D103 D(149,17,18,19) 175.1058 calculate D2E/DX2 analytically ! ! D104 D(149,17,18,150) -0.051 calculate D2E/DX2 analytically ! ! D105 D(17,18,19,20) -137.7833 calculate D2E/DX2 analytically ! ! D106 D(17,18,19,38) 23.034 calculate D2E/DX2 analytically ! ! D107 D(150,18,19,20) 37.4722 calculate D2E/DX2 analytically ! ! D108 D(150,18,19,38) -161.7105 calculate D2E/DX2 analytically ! ! D109 D(18,19,20,1) -0.3097 calculate D2E/DX2 analytically ! ! D110 D(18,19,20,21) 160.4358 calculate D2E/DX2 analytically ! ! D111 D(38,19,20,1) -160.9885 calculate D2E/DX2 analytically ! ! D112 D(38,19,20,21) -0.243 calculate D2E/DX2 analytically ! ! D113 D(18,19,38,37) -22.604 calculate D2E/DX2 analytically ! ! D114 D(18,19,38,39) 177.3462 calculate D2E/DX2 analytically ! ! D115 D(20,19,38,37) 138.9886 calculate D2E/DX2 analytically ! ! D116 D(20,19,38,39) -21.0611 calculate D2E/DX2 analytically ! ! D117 D(1,20,21,22) 22.4957 calculate D2E/DX2 analytically ! ! D118 D(1,20,21,40) -177.1009 calculate D2E/DX2 analytically ! ! D119 D(19,20,21,22) -139.176 calculate D2E/DX2 analytically ! ! D120 D(19,20,21,40) 21.2275 calculate D2E/DX2 analytically ! ! D121 D(20,21,22,3) -0.1615 calculate D2E/DX2 analytically ! ! D122 D(20,21,22,23) 161.0163 calculate D2E/DX2 analytically ! ! D123 D(40,21,22,3) -161.0805 calculate D2E/DX2 analytically ! ! D124 D(40,21,22,23) 0.0973 calculate D2E/DX2 analytically ! ! D125 D(20,21,40,39) -20.8843 calculate D2E/DX2 analytically ! ! D126 D(20,21,40,41) 177.1982 calculate D2E/DX2 analytically ! ! D127 D(22,21,40,39) 139.7212 calculate D2E/DX2 analytically ! ! D128 D(22,21,40,41) -22.1964 calculate D2E/DX2 analytically ! ! D129 D(3,22,23,24) 20.8734 calculate D2E/DX2 analytically ! ! D130 D(3,22,23,42) -176.9674 calculate D2E/DX2 analytically ! ! D131 D(21,22,23,24) -140.0231 calculate D2E/DX2 analytically ! ! D132 D(21,22,23,42) 22.136 calculate D2E/DX2 analytically ! ! D133 D(22,23,24,25) 0.7552 calculate D2E/DX2 analytically ! ! D134 D(22,23,24,45) 165.4751 calculate D2E/DX2 analytically ! ! D135 D(42,23,24,25) -161.8153 calculate D2E/DX2 analytically ! ! D136 D(42,23,24,45) 2.9047 calculate D2E/DX2 analytically ! ! D137 D(22,23,42,41) -22.0684 calculate D2E/DX2 analytically ! ! D138 D(22,23,42,43) 177.1291 calculate D2E/DX2 analytically ! ! D139 D(24,23,42,41) 140.1062 calculate D2E/DX2 analytically ! ! D140 D(24,23,42,43) -20.6963 calculate D2E/DX2 analytically ! ! D141 D(23,24,25,4) -21.863 calculate D2E/DX2 analytically ! ! D142 D(23,24,25,26) 138.1976 calculate D2E/DX2 analytically ! ! D143 D(45,24,25,4) 173.6497 calculate D2E/DX2 analytically ! ! D144 D(45,24,25,26) -26.2897 calculate D2E/DX2 analytically ! ! D145 D(23,24,45,44) 16.5002 calculate D2E/DX2 analytically ! ! D146 D(23,24,45,46) -138.1361 calculate D2E/DX2 analytically ! ! D147 D(23,24,45,163) 107.2796 calculate D2E/DX2 analytically ! ! D148 D(25,24,45,44) -179.2548 calculate D2E/DX2 analytically ! ! D149 D(25,24,45,46) 26.1089 calculate D2E/DX2 analytically ! ! D150 D(25,24,45,163) -88.4754 calculate D2E/DX2 analytically ! ! D151 D(4,25,26,7) 0.1121 calculate D2E/DX2 analytically ! ! D152 D(4,25,26,27) 160.3232 calculate D2E/DX2 analytically ! ! D153 D(24,25,26,7) -160.2758 calculate D2E/DX2 analytically ! ! D154 D(24,25,26,27) -0.0647 calculate D2E/DX2 analytically ! ! D155 D(7,26,27,28) 22.1134 calculate D2E/DX2 analytically ! ! D156 D(7,26,27,46) -173.8496 calculate D2E/DX2 analytically ! ! D157 D(25,26,27,28) -137.6944 calculate D2E/DX2 analytically ! ! D158 D(25,26,27,46) 26.3426 calculate D2E/DX2 analytically ! ! D159 D(26,27,28,29) -0.9802 calculate D2E/DX2 analytically ! ! D160 D(26,27,28,49) 161.6531 calculate D2E/DX2 analytically ! ! D161 D(46,27,28,29) -165.2065 calculate D2E/DX2 analytically ! ! D162 D(46,27,28,49) -2.5732 calculate D2E/DX2 analytically ! ! D163 D(26,27,46,45) -26.0338 calculate D2E/DX2 analytically ! ! D164 D(26,27,46,47) -178.6896 calculate D2E/DX2 analytically ! ! D165 D(28,27,46,45) 137.6637 calculate D2E/DX2 analytically ! ! D166 D(28,27,46,47) -14.9921 calculate D2E/DX2 analytically ! ! D167 D(27,28,29,8) -20.8411 calculate D2E/DX2 analytically ! ! D168 D(27,28,29,30) 140.2929 calculate D2E/DX2 analytically ! ! D169 D(49,28,29,8) 176.8403 calculate D2E/DX2 analytically ! ! D170 D(49,28,29,30) -22.0257 calculate D2E/DX2 analytically ! ! D171 D(27,28,49,48) 20.2435 calculate D2E/DX2 analytically ! ! D172 D(27,28,49,50) -140.6154 calculate D2E/DX2 analytically ! ! D173 D(29,28,49,48) -177.4364 calculate D2E/DX2 analytically ! ! D174 D(29,28,49,50) 21.7047 calculate D2E/DX2 analytically ! ! D175 D(8,29,30,11) 0.436 calculate D2E/DX2 analytically ! ! D176 D(8,29,30,31) 161.5012 calculate D2E/DX2 analytically ! ! D177 D(28,29,30,11) -160.9955 calculate D2E/DX2 analytically ! ! D178 D(28,29,30,31) 0.0696 calculate D2E/DX2 analytically ! ! D179 D(11,30,31,32) 21.0069 calculate D2E/DX2 analytically ! ! D180 D(11,30,31,50) -177.073 calculate D2E/DX2 analytically ! ! D181 D(29,30,31,32) -139.7727 calculate D2E/DX2 analytically ! ! D182 D(29,30,31,50) 22.1474 calculate D2E/DX2 analytically ! ! D183 D(30,31,32,33) 0.485 calculate D2E/DX2 analytically ! ! D184 D(30,31,32,53) 162.1447 calculate D2E/DX2 analytically ! ! D185 D(50,31,32,33) -161.6852 calculate D2E/DX2 analytically ! ! D186 D(50,31,32,53) -0.0254 calculate D2E/DX2 analytically ! ! D187 D(30,31,50,49) -22.4728 calculate D2E/DX2 analytically ! ! D188 D(30,31,50,51) 179.0008 calculate D2E/DX2 analytically ! ! D189 D(32,31,50,49) 139.3236 calculate D2E/DX2 analytically ! ! D190 D(32,31,50,51) -19.2028 calculate D2E/DX2 analytically ! ! D191 D(31,32,33,12) -21.5729 calculate D2E/DX2 analytically ! ! D192 D(31,32,33,34) 138.6277 calculate D2E/DX2 analytically ! ! D193 D(53,32,33,12) 177.0694 calculate D2E/DX2 analytically ! ! D194 D(53,32,33,34) -22.7301 calculate D2E/DX2 analytically ! ! D195 D(31,32,53,52) 19.1784 calculate D2E/DX2 analytically ! ! D196 D(31,32,53,54) -138.7445 calculate D2E/DX2 analytically ! ! D197 D(33,32,53,52) -179.5713 calculate D2E/DX2 analytically ! ! D198 D(33,32,53,54) 22.5059 calculate D2E/DX2 analytically ! ! D199 D(12,33,34,15) 0.2043 calculate D2E/DX2 analytically ! ! D200 D(12,33,34,35) 160.6405 calculate D2E/DX2 analytically ! ! D201 D(32,33,34,15) -160.2973 calculate D2E/DX2 analytically ! ! D202 D(32,33,34,35) 0.1389 calculate D2E/DX2 analytically ! ! D203 D(15,34,35,36) 21.566 calculate D2E/DX2 analytically ! ! D204 D(15,34,35,54) -177.2226 calculate D2E/DX2 analytically ! ! D205 D(33,34,35,36) -138.5571 calculate D2E/DX2 analytically ! ! D206 D(33,34,35,54) 22.6542 calculate D2E/DX2 analytically ! ! D207 D(34,35,36,37) -0.0538 calculate D2E/DX2 analytically ! ! D208 D(34,35,36,57) 161.4539 calculate D2E/DX2 analytically ! ! D209 D(54,35,36,37) -161.547 calculate D2E/DX2 analytically ! ! D210 D(54,35,36,57) -0.0394 calculate D2E/DX2 analytically ! ! D211 D(34,35,54,53) -22.8935 calculate D2E/DX2 analytically ! ! D212 D(34,35,54,55) 179.4404 calculate D2E/DX2 analytically ! ! D213 D(36,35,54,53) 138.1934 calculate D2E/DX2 analytically ! ! D214 D(36,35,54,55) -19.4727 calculate D2E/DX2 analytically ! ! D215 D(35,36,37,16) -21.5223 calculate D2E/DX2 analytically ! ! D216 D(35,36,37,38) 138.6856 calculate D2E/DX2 analytically ! ! D217 D(57,36,37,16) 177.2507 calculate D2E/DX2 analytically ! ! D218 D(57,36,37,38) -22.5414 calculate D2E/DX2 analytically ! ! D219 D(35,36,57,56) 19.5259 calculate D2E/DX2 analytically ! ! D220 D(35,36,57,58) -138.2154 calculate D2E/DX2 analytically ! ! D221 D(37,36,57,56) -179.358 calculate D2E/DX2 analytically ! ! D222 D(37,36,57,58) 22.9007 calculate D2E/DX2 analytically ! ! D223 D(16,37,38,19) -0.2937 calculate D2E/DX2 analytically ! ! D224 D(16,37,38,39) 160.2506 calculate D2E/DX2 analytically ! ! D225 D(36,37,38,19) -160.8089 calculate D2E/DX2 analytically ! ! D226 D(36,37,38,39) -0.2646 calculate D2E/DX2 analytically ! ! D227 D(19,38,39,40) 21.4942 calculate D2E/DX2 analytically ! ! D228 D(19,38,39,58) -177.0134 calculate D2E/DX2 analytically ! ! D229 D(37,38,39,40) -138.7486 calculate D2E/DX2 analytically ! ! D230 D(37,38,39,58) 22.7437 calculate D2E/DX2 analytically ! ! D231 D(38,39,40,21) -0.4906 calculate D2E/DX2 analytically ! ! D232 D(38,39,40,41) 161.6886 calculate D2E/DX2 analytically ! ! D233 D(58,39,40,21) -162.2722 calculate D2E/DX2 analytically ! ! D234 D(58,39,40,41) -0.0929 calculate D2E/DX2 analytically ! ! D235 D(38,39,58,57) -22.4019 calculate D2E/DX2 analytically ! ! D236 D(38,39,58,59) 179.6024 calculate D2E/DX2 analytically ! ! D237 D(40,39,58,57) 138.9968 calculate D2E/DX2 analytically ! ! D238 D(40,39,58,59) -18.9989 calculate D2E/DX2 analytically ! ! D239 D(21,40,41,42) 22.2633 calculate D2E/DX2 analytically ! ! D240 D(21,40,41,60) -179.0798 calculate D2E/DX2 analytically ! ! D241 D(39,40,41,42) -139.51 calculate D2E/DX2 analytically ! ! D242 D(39,40,41,60) 19.147 calculate D2E/DX2 analytically ! ! D243 D(40,41,42,23) -0.1251 calculate D2E/DX2 analytically ! ! D244 D(40,41,42,43) 160.6761 calculate D2E/DX2 analytically ! ! D245 D(60,41,42,23) -159.0081 calculate D2E/DX2 analytically ! ! D246 D(60,41,42,43) 1.7931 calculate D2E/DX2 analytically ! ! D247 D(40,41,60,59) -18.9732 calculate D2E/DX2 analytically ! ! D248 D(40,41,60,61) -178.0364 calculate D2E/DX2 analytically ! ! D249 D(42,41,60,59) 139.5865 calculate D2E/DX2 analytically ! ! D250 D(42,41,60,61) -19.4768 calculate D2E/DX2 analytically ! ! D251 D(23,42,43,44) 18.9834 calculate D2E/DX2 analytically ! ! D252 D(23,42,43,62) 177.447 calculate D2E/DX2 analytically ! ! D253 D(41,42,43,44) -141.3895 calculate D2E/DX2 analytically ! ! D254 D(41,42,43,62) 17.0741 calculate D2E/DX2 analytically ! ! D255 D(42,43,44,45) 0.4075 calculate D2E/DX2 analytically ! ! D256 D(42,43,44,65) 164.2133 calculate D2E/DX2 analytically ! ! D257 D(42,43,44,163) -108.9141 calculate D2E/DX2 analytically ! ! D258 D(62,43,44,45) -157.8648 calculate D2E/DX2 analytically ! ! D259 D(62,43,44,65) 5.941 calculate D2E/DX2 analytically ! ! D260 D(62,43,44,163) 92.8136 calculate D2E/DX2 analytically ! ! D261 D(42,43,62,61) -18.5004 calculate D2E/DX2 analytically ! ! D262 D(42,43,62,63) -179.1956 calculate D2E/DX2 analytically ! ! D263 D(44,43,62,61) 139.6594 calculate D2E/DX2 analytically ! ! D264 D(44,43,62,63) -21.0358 calculate D2E/DX2 analytically ! ! D265 D(43,44,45,24) -18.103 calculate D2E/DX2 analytically ! ! D266 D(43,44,45,46) 136.004 calculate D2E/DX2 analytically ! ! D267 D(65,44,45,24) 177.7376 calculate D2E/DX2 analytically ! ! D268 D(65,44,45,46) -28.1554 calculate D2E/DX2 analytically ! ! D269 D(43,44,65,64) 8.8262 calculate D2E/DX2 analytically ! ! D270 D(43,44,65,66) -129.9802 calculate D2E/DX2 analytically ! ! D271 D(43,44,65,161) 116.2622 calculate D2E/DX2 analytically ! ! D272 D(43,44,65,164) 94.3436 calculate D2E/DX2 analytically ! ! D273 D(45,44,65,64) 172.715 calculate D2E/DX2 analytically ! ! D274 D(45,44,65,66) 33.9086 calculate D2E/DX2 analytically ! ! D275 D(45,44,65,161) -79.8491 calculate D2E/DX2 analytically ! ! D276 D(45,44,65,164) -101.7676 calculate D2E/DX2 analytically ! ! D277 D(43,44,163,161) -62.0339 calculate D2E/DX2 analytically ! ! D278 D(24,45,46,27) -0.0503 calculate D2E/DX2 analytically ! ! D279 D(24,45,46,47) 153.1883 calculate D2E/DX2 analytically ! ! D280 D(44,45,46,27) -155.0459 calculate D2E/DX2 analytically ! ! D281 D(44,45,46,47) -1.8073 calculate D2E/DX2 analytically ! ! D282 D(163,45,46,27) 135.8006 calculate D2E/DX2 analytically ! ! D283 D(163,45,46,47) -70.9608 calculate D2E/DX2 analytically ! ! D284 D(24,45,163,65) -144.8589 calculate D2E/DX2 analytically ! ! D285 D(24,45,163,161) -119.0334 calculate D2E/DX2 analytically ! ! D286 D(46,45,163,65) 89.6345 calculate D2E/DX2 analytically ! ! D287 D(46,45,163,161) 115.46 calculate D2E/DX2 analytically ! ! D288 D(27,46,47,48) 14.9858 calculate D2E/DX2 analytically ! ! D289 D(27,46,47,66) 177.8943 calculate D2E/DX2 analytically ! ! D290 D(27,46,47,166) -115.8513 calculate D2E/DX2 analytically ! ! D291 D(45,46,47,48) -137.325 calculate D2E/DX2 analytically ! ! D292 D(45,46,47,66) 25.5834 calculate D2E/DX2 analytically ! ! D293 D(45,46,47,166) 91.8379 calculate D2E/DX2 analytically ! ! D294 D(46,47,48,49) 2.4647 calculate D2E/DX2 analytically ! ! D295 D(46,47,48,69) 160.0732 calculate D2E/DX2 analytically ! ! D296 D(66,47,48,49) -160.553 calculate D2E/DX2 analytically ! ! D297 D(66,47,48,69) -2.9446 calculate D2E/DX2 analytically ! ! D298 D(166,47,48,49) 108.2657 calculate D2E/DX2 analytically ! ! D299 D(166,47,48,69) -94.1259 calculate D2E/DX2 analytically ! ! D300 D(46,47,66,65) -18.914 calculate D2E/DX2 analytically ! ! D301 D(46,47,66,67) -178.9455 calculate D2E/DX2 analytically ! ! D302 D(48,47,66,65) 144.0058 calculate D2E/DX2 analytically ! ! D303 D(48,47,66,67) -16.0257 calculate D2E/DX2 analytically ! ! D304 D(46,47,166,162) -174.4532 calculate D2E/DX2 analytically ! ! D305 D(48,47,166,162) 63.4053 calculate D2E/DX2 analytically ! ! D306 D(47,48,49,28) -20.0725 calculate D2E/DX2 analytically ! ! D307 D(47,48,49,50) 140.481 calculate D2E/DX2 analytically ! ! D308 D(69,48,49,28) -177.688 calculate D2E/DX2 analytically ! ! D309 D(69,48,49,50) -17.1345 calculate D2E/DX2 analytically ! ! D310 D(47,48,69,68) 21.9675 calculate D2E/DX2 analytically ! ! D311 D(47,48,69,70) -139.2264 calculate D2E/DX2 analytically ! ! D312 D(49,48,69,68) 179.401 calculate D2E/DX2 analytically ! ! D313 D(49,48,69,70) 18.2072 calculate D2E/DX2 analytically ! ! D314 D(28,49,50,31) 0.5132 calculate D2E/DX2 analytically ! ! D315 D(28,49,50,51) 159.2465 calculate D2E/DX2 analytically ! ! D316 D(48,49,50,31) -160.3901 calculate D2E/DX2 analytically ! ! D317 D(48,49,50,51) -1.6568 calculate D2E/DX2 analytically ! ! D318 D(31,50,51,52) 19.1739 calculate D2E/DX2 analytically ! ! D319 D(31,50,51,70) 177.9944 calculate D2E/DX2 analytically ! ! D320 D(49,50,51,52) -139.2066 calculate D2E/DX2 analytically ! ! D321 D(49,50,51,70) 19.614 calculate D2E/DX2 analytically ! ! D322 D(50,51,52,53) -0.0316 calculate D2E/DX2 analytically ! ! D323 D(50,51,52,73) 158.6922 calculate D2E/DX2 analytically ! ! D324 D(70,51,52,53) -159.0549 calculate D2E/DX2 analytically ! ! D325 D(70,51,52,73) -0.3312 calculate D2E/DX2 analytically ! ! D326 D(50,51,70,69) -18.5313 calculate D2E/DX2 analytically ! ! D327 D(50,51,70,71) 179.4601 calculate D2E/DX2 analytically ! ! D328 D(52,51,70,69) 140.3077 calculate D2E/DX2 analytically ! ! D329 D(52,51,70,71) -21.7008 calculate D2E/DX2 analytically ! ! D330 D(51,52,53,32) -19.1404 calculate D2E/DX2 analytically ! ! D331 D(51,52,53,54) 138.5969 calculate D2E/DX2 analytically ! ! D332 D(73,52,53,32) -177.5905 calculate D2E/DX2 analytically ! ! D333 D(73,52,53,54) -19.8532 calculate D2E/DX2 analytically ! ! D334 D(51,52,73,72) 22.5078 calculate D2E/DX2 analytically ! ! D335 D(51,52,73,74) -138.8173 calculate D2E/DX2 analytically ! ! D336 D(53,52,73,72) -178.9201 calculate D2E/DX2 analytically ! ! D337 D(53,52,73,74) 19.7548 calculate D2E/DX2 analytically ! ! D338 D(32,53,54,35) 0.3072 calculate D2E/DX2 analytically ! ! D339 D(32,53,54,55) 158.1943 calculate D2E/DX2 analytically ! ! D340 D(52,53,54,35) -157.8091 calculate D2E/DX2 analytically ! ! D341 D(52,53,54,55) 0.078 calculate D2E/DX2 analytically ! ! D342 D(35,54,55,56) 19.4576 calculate D2E/DX2 analytically ! ! D343 D(35,54,55,74) 177.3211 calculate D2E/DX2 analytically ! ! D344 D(53,54,55,56) -138.0392 calculate D2E/DX2 analytically ! ! D345 D(53,54,55,74) 19.8243 calculate D2E/DX2 analytically ! ! D346 D(54,55,56,57) -0.0003 calculate D2E/DX2 analytically ! ! D347 D(54,55,56,77) 158.1692 calculate D2E/DX2 analytically ! ! D348 D(74,55,56,57) -158.1894 calculate D2E/DX2 analytically ! ! D349 D(74,55,56,77) -0.0199 calculate D2E/DX2 analytically ! ! D350 D(54,55,74,73) -19.9544 calculate D2E/DX2 analytically ! ! D351 D(54,55,74,75) 179.0219 calculate D2E/DX2 analytically ! ! D352 D(56,55,74,73) 138.0291 calculate D2E/DX2 analytically ! ! D353 D(56,55,74,75) -22.9946 calculate D2E/DX2 analytically ! ! D354 D(55,56,57,36) -19.4779 calculate D2E/DX2 analytically ! ! D355 D(55,56,57,58) 138.0869 calculate D2E/DX2 analytically ! ! D356 D(77,56,57,36) -177.3333 calculate D2E/DX2 analytically ! ! D357 D(77,56,57,58) -19.7685 calculate D2E/DX2 analytically ! ! D358 D(55,56,77,76) 23.0445 calculate D2E/DX2 analytically ! ! D359 D(55,56,77,78) -138.0253 calculate D2E/DX2 analytically ! ! D360 D(57,56,77,76) -178.9669 calculate D2E/DX2 analytically ! ! D361 D(57,56,77,78) 19.9633 calculate D2E/DX2 analytically ! ! D362 D(36,57,58,39) -0.4184 calculate D2E/DX2 analytically ! ! D363 D(36,57,58,59) 157.7609 calculate D2E/DX2 analytically ! ! D364 D(56,57,58,39) -158.369 calculate D2E/DX2 analytically ! ! D365 D(56,57,58,59) -0.1896 calculate D2E/DX2 analytically ! ! D366 D(39,58,59,60) 19.1151 calculate D2E/DX2 analytically ! ! D367 D(39,58,59,78) 177.7739 calculate D2E/DX2 analytically ! ! D368 D(57,58,59,60) -138.7068 calculate D2E/DX2 analytically ! ! D369 D(57,58,59,78) 19.952 calculate D2E/DX2 analytically ! ! D370 D(58,59,60,41) -0.1232 calculate D2E/DX2 analytically ! ! D371 D(58,59,60,61) 159.1133 calculate D2E/DX2 analytically ! ! D372 D(78,59,60,41) -159.027 calculate D2E/DX2 analytically ! ! D373 D(78,59,60,61) 0.2096 calculate D2E/DX2 analytically ! ! D374 D(58,59,78,77) -19.7938 calculate D2E/DX2 analytically ! ! D375 D(58,59,78,79) 178.7608 calculate D2E/DX2 analytically ! ! D376 D(60,59,78,77) 138.9929 calculate D2E/DX2 analytically ! ! D377 D(60,59,78,79) -22.4526 calculate D2E/DX2 analytically ! ! D378 D(41,60,61,62) 18.0355 calculate D2E/DX2 analytically ! ! D379 D(41,60,61,80) -179.1002 calculate D2E/DX2 analytically ! ! D380 D(59,60,61,62) -141.0206 calculate D2E/DX2 analytically ! ! D381 D(59,60,61,80) 21.8437 calculate D2E/DX2 analytically ! ! D382 D(60,61,62,43) 1.0558 calculate D2E/DX2 analytically ! ! D383 D(60,61,62,63) 161.7725 calculate D2E/DX2 analytically ! ! D384 D(80,61,62,43) -161.7722 calculate D2E/DX2 analytically ! ! D385 D(80,61,62,63) -1.0555 calculate D2E/DX2 analytically ! ! D386 D(60,61,80,79) -21.8422 calculate D2E/DX2 analytically ! ! D387 D(60,61,80,81) 179.1171 calculate D2E/DX2 analytically ! ! D388 D(62,61,80,79) 141.0192 calculate D2E/DX2 analytically ! ! D389 D(62,61,80,81) -18.0215 calculate D2E/DX2 analytically ! ! D390 D(43,62,63,64) 20.8766 calculate D2E/DX2 analytically ! ! D391 D(43,62,63,82) 179.1899 calculate D2E/DX2 analytically ! ! D392 D(61,62,63,64) -139.814 calculate D2E/DX2 analytically ! ! D393 D(61,62,63,82) 18.4993 calculate D2E/DX2 analytically ! ! D394 D(62,63,64,65) -5.5873 calculate D2E/DX2 analytically ! ! D395 D(62,63,64,85) 157.6044 calculate D2E/DX2 analytically ! ! D396 D(82,63,64,65) -163.961 calculate D2E/DX2 analytically ! ! D397 D(82,63,64,85) -0.7693 calculate D2E/DX2 analytically ! ! D398 D(62,63,82,81) -17.1059 calculate D2E/DX2 analytically ! ! D399 D(62,63,82,83) -177.4118 calculate D2E/DX2 analytically ! ! D400 D(64,63,82,81) 141.4949 calculate D2E/DX2 analytically ! ! D401 D(64,63,82,83) -18.8111 calculate D2E/DX2 analytically ! ! D402 D(63,64,65,44) -8.9944 calculate D2E/DX2 analytically ! ! D403 D(63,64,65,66) 129.715 calculate D2E/DX2 analytically ! ! D404 D(63,64,65,161) -113.6801 calculate D2E/DX2 analytically ! ! D405 D(63,64,65,163) -109.4163 calculate D2E/DX2 analytically ! ! D406 D(63,64,65,164) -92.3419 calculate D2E/DX2 analytically ! ! D407 D(85,64,65,44) -172.2776 calculate D2E/DX2 analytically ! ! D408 D(85,64,65,66) -33.5682 calculate D2E/DX2 analytically ! ! D409 D(85,64,65,161) 83.0367 calculate D2E/DX2 analytically ! ! D410 D(85,64,65,163) 87.3004 calculate D2E/DX2 analytically ! ! D411 D(85,64,65,164) 104.3749 calculate D2E/DX2 analytically ! ! D412 D(63,64,85,84) 18.4505 calculate D2E/DX2 analytically ! ! D413 D(63,64,85,86) -135.8977 calculate D2E/DX2 analytically ! ! D414 D(65,64,85,84) -177.9694 calculate D2E/DX2 analytically ! ! D415 D(65,64,85,86) 27.6824 calculate D2E/DX2 analytically ! ! D416 D(44,65,66,47) -10.3425 calculate D2E/DX2 analytically ! ! D417 D(44,65,66,67) 149.7486 calculate D2E/DX2 analytically ! ! D418 D(44,65,66,166) -87.3635 calculate D2E/DX2 analytically ! ! D419 D(64,65,66,47) -149.7509 calculate D2E/DX2 analytically ! ! D420 D(64,65,66,67) 10.3402 calculate D2E/DX2 analytically ! ! D421 D(64,65,66,166) 133.2281 calculate D2E/DX2 analytically ! ! D422 D(161,65,66,47) 97.0752 calculate D2E/DX2 analytically ! ! D423 D(161,65,66,67) -102.8338 calculate D2E/DX2 analytically ! ! D424 D(161,65,66,166) 20.0541 calculate D2E/DX2 analytically ! ! D425 D(163,65,66,47) 72.4093 calculate D2E/DX2 analytically ! ! D426 D(163,65,66,67) -127.4997 calculate D2E/DX2 analytically ! ! D427 D(163,65,66,166) -4.6118 calculate D2E/DX2 analytically ! ! D428 D(164,65,66,47) 96.9768 calculate D2E/DX2 analytically ! ! D429 D(164,65,66,67) -102.9322 calculate D2E/DX2 analytically ! ! D430 D(164,65,66,166) 19.9557 calculate D2E/DX2 analytically ! ! D431 D(44,65,161,151) 175.5374 calculate D2E/DX2 analytically ! ! D432 D(64,65,161,151) -65.2626 calculate D2E/DX2 analytically ! ! D433 D(66,65,161,151) 56.3726 calculate D2E/DX2 analytically ! ! D434 D(64,65,163,45) 144.0096 calculate D2E/DX2 analytically ! ! D435 D(66,65,163,45) -87.3498 calculate D2E/DX2 analytically ! ! D436 D(164,65,163,45) 118.7713 calculate D2E/DX2 analytically ! ! D437 D(47,66,67,68) 16.0963 calculate D2E/DX2 analytically ! ! D438 D(47,66,67,86) 178.7545 calculate D2E/DX2 analytically ! ! D439 D(65,66,67,68) -143.938 calculate D2E/DX2 analytically ! ! D440 D(65,66,67,86) 18.7202 calculate D2E/DX2 analytically ! ! D441 D(166,66,67,68) 101.6344 calculate D2E/DX2 analytically ! ! D442 D(166,66,67,86) -95.7073 calculate D2E/DX2 analytically ! ! D443 D(65,66,166,162) -110.6822 calculate D2E/DX2 analytically ! ! D444 D(67,66,166,162) 15.7456 calculate D2E/DX2 analytically ! ! D445 D(66,67,68,69) 2.7874 calculate D2E/DX2 analytically ! ! D446 D(66,67,68,89) 160.4217 calculate D2E/DX2 analytically ! ! D447 D(86,67,68,69) -159.963 calculate D2E/DX2 analytically ! ! D448 D(86,67,68,89) -2.3286 calculate D2E/DX2 analytically ! ! D449 D(66,67,86,85) -25.4851 calculate D2E/DX2 analytically ! ! D450 D(66,67,86,87) -177.7802 calculate D2E/DX2 analytically ! ! D451 D(68,67,86,85) 137.1753 calculate D2E/DX2 analytically ! ! D452 D(68,67,86,87) -15.1198 calculate D2E/DX2 analytically ! ! D453 D(67,68,69,48) -21.9071 calculate D2E/DX2 analytically ! ! D454 D(67,68,69,70) 139.2796 calculate D2E/DX2 analytically ! ! D455 D(89,68,69,48) -179.4072 calculate D2E/DX2 analytically ! ! D456 D(89,68,69,70) -18.2205 calculate D2E/DX2 analytically ! ! D457 D(67,68,89,88) 20.0341 calculate D2E/DX2 analytically ! ! D458 D(67,68,89,90) -140.5003 calculate D2E/DX2 analytically ! ! D459 D(69,68,89,88) 177.7007 calculate D2E/DX2 analytically ! ! D460 D(69,68,89,90) 17.1662 calculate D2E/DX2 analytically ! ! D461 D(48,69,70,51) -0.4323 calculate D2E/DX2 analytically ! ! D462 D(48,69,70,71) 161.6353 calculate D2E/DX2 analytically ! ! D463 D(68,69,70,51) -161.6183 calculate D2E/DX2 analytically ! ! D464 D(68,69,70,71) 0.4494 calculate D2E/DX2 analytically ! ! D465 D(51,70,71,72) 21.693 calculate D2E/DX2 analytically ! ! D466 D(51,70,71,90) -179.4952 calculate D2E/DX2 analytically ! ! D467 D(69,70,71,72) -140.3161 calculate D2E/DX2 analytically ! ! D468 D(69,70,71,90) 18.4958 calculate D2E/DX2 analytically ! ! D469 D(70,71,72,73) 0.344 calculate D2E/DX2 analytically ! ! D470 D(70,71,72,93) 159.0437 calculate D2E/DX2 analytically ! ! D471 D(90,71,72,73) -158.6467 calculate D2E/DX2 analytically ! ! D472 D(90,71,72,93) 0.053 calculate D2E/DX2 analytically ! ! D473 D(70,71,90,89) -19.568 calculate D2E/DX2 analytically ! ! D474 D(70,71,90,91) -178.0214 calculate D2E/DX2 analytically ! ! D475 D(72,71,90,89) 139.2229 calculate D2E/DX2 analytically ! ! D476 D(72,71,90,91) -19.2306 calculate D2E/DX2 analytically ! ! D477 D(71,72,73,52) -22.516 calculate D2E/DX2 analytically ! ! D478 D(71,72,73,74) 138.808 calculate D2E/DX2 analytically ! ! D479 D(93,72,73,52) 178.9355 calculate D2E/DX2 analytically ! ! D480 D(93,72,73,74) -19.7405 calculate D2E/DX2 analytically ! ! D481 D(71,72,93,92) 19.1581 calculate D2E/DX2 analytically ! ! D482 D(71,72,93,94) -138.599 calculate D2E/DX2 analytically ! ! D483 D(73,72,93,92) 177.5863 calculate D2E/DX2 analytically ! ! D484 D(73,72,93,94) 19.8291 calculate D2E/DX2 analytically ! ! D485 D(52,73,74,55) 0.1375 calculate D2E/DX2 analytically ! ! D486 D(52,73,74,75) 161.3616 calculate D2E/DX2 analytically ! ! D487 D(72,73,74,55) -161.3501 calculate D2E/DX2 analytically ! ! D488 D(72,73,74,75) -0.126 calculate D2E/DX2 analytically ! ! D489 D(55,74,75,76) 22.9895 calculate D2E/DX2 analytically ! ! D490 D(55,74,75,94) -179.0511 calculate D2E/DX2 analytically ! ! D491 D(73,74,75,76) -138.0332 calculate D2E/DX2 analytically ! ! D492 D(73,74,75,94) 19.9261 calculate D2E/DX2 analytically ! ! D493 D(74,75,76,77) 0.0298 calculate D2E/DX2 analytically ! ! D494 D(74,75,76,97) 158.1748 calculate D2E/DX2 analytically ! ! D495 D(94,75,76,77) -158.1348 calculate D2E/DX2 analytically ! ! D496 D(94,75,76,97) 0.0101 calculate D2E/DX2 analytically ! ! D497 D(74,75,94,93) -19.8065 calculate D2E/DX2 analytically ! ! D498 D(74,75,94,95) -177.3203 calculate D2E/DX2 analytically ! ! D499 D(76,75,94,93) 138.0341 calculate D2E/DX2 analytically ! ! D500 D(76,75,94,95) -19.4797 calculate D2E/DX2 analytically ! ! D501 D(75,76,77,56) -23.0497 calculate D2E/DX2 analytically ! ! D502 D(75,76,77,78) 138.0194 calculate D2E/DX2 analytically ! ! D503 D(97,76,77,56) 178.9858 calculate D2E/DX2 analytically ! ! D504 D(97,76,77,78) -19.945 calculate D2E/DX2 analytically ! ! D505 D(75,76,97,96) 19.4892 calculate D2E/DX2 analytically ! ! D506 D(75,76,97,98) -138.0848 calculate D2E/DX2 analytically ! ! D507 D(77,76,97,96) 177.3205 calculate D2E/DX2 analytically ! ! D508 D(77,76,97,98) 19.7464 calculate D2E/DX2 analytically ! ! D509 D(56,77,78,59) -0.1563 calculate D2E/DX2 analytically ! ! D510 D(56,77,78,79) 161.423 calculate D2E/DX2 analytically ! ! D511 D(76,77,78,59) -161.4266 calculate D2E/DX2 analytically ! ! D512 D(76,77,78,79) 0.1526 calculate D2E/DX2 analytically ! ! D513 D(59,78,79,80) 22.4547 calculate D2E/DX2 analytically ! ! D514 D(59,78,79,98) -178.7682 calculate D2E/DX2 analytically ! ! D515 D(77,78,79,80) -138.9898 calculate D2E/DX2 analytically ! ! D516 D(77,78,79,98) 19.7872 calculate D2E/DX2 analytically ! ! D517 D(78,79,80,61) -0.2106 calculate D2E/DX2 analytically ! ! D518 D(78,79,80,81) 159.0045 calculate D2E/DX2 analytically ! ! D519 D(98,79,80,61) -159.1039 calculate D2E/DX2 analytically ! ! D520 D(98,79,80,81) 0.1111 calculate D2E/DX2 analytically ! ! D521 D(78,79,98,97) -19.9499 calculate D2E/DX2 analytically ! ! D522 D(78,79,98,99) -177.7802 calculate D2E/DX2 analytically ! ! D523 D(80,79,98,97) 138.7019 calculate D2E/DX2 analytically ! ! D524 D(80,79,98,99) -19.1284 calculate D2E/DX2 analytically ! ! D525 D(61,80,81,82) 19.4407 calculate D2E/DX2 analytically ! ! D526 D(61,80,81,100) 178.0525 calculate D2E/DX2 analytically ! ! D527 D(79,80,81,82) -139.6029 calculate D2E/DX2 analytically ! ! D528 D(79,80,81,100) 19.0089 calculate D2E/DX2 analytically ! ! D529 D(80,81,82,63) -1.726 calculate D2E/DX2 analytically ! ! D530 D(80,81,82,83) 159.0073 calculate D2E/DX2 analytically ! ! D531 D(100,81,82,63) -160.6521 calculate D2E/DX2 analytically ! ! D532 D(100,81,82,83) 0.0811 calculate D2E/DX2 analytically ! ! D533 D(80,81,100,99) -19.1841 calculate D2E/DX2 analytically ! ! D534 D(80,81,100,101) 179.0334 calculate D2E/DX2 analytically ! ! D535 D(82,81,100,99) 139.528 calculate D2E/DX2 analytically ! ! D536 D(82,81,100,101) -22.2546 calculate D2E/DX2 analytically ! ! D537 D(63,82,83,84) 20.7104 calculate D2E/DX2 analytically ! ! D538 D(63,82,83,102) -177.1214 calculate D2E/DX2 analytically ! ! D539 D(81,82,83,84) -140.0477 calculate D2E/DX2 analytically ! ! D540 D(81,82,83,102) 22.1205 calculate D2E/DX2 analytically ! ! D541 D(82,83,84,85) -2.9523 calculate D2E/DX2 analytically ! ! D542 D(82,83,84,105) 161.8457 calculate D2E/DX2 analytically ! ! D543 D(102,83,84,85) -165.5185 calculate D2E/DX2 analytically ! ! D544 D(102,83,84,105) -0.7205 calculate D2E/DX2 analytically ! ! D545 D(82,83,102,101) -22.158 calculate D2E/DX2 analytically ! ! D546 D(82,83,102,103) 176.9923 calculate D2E/DX2 analytically ! ! D547 D(84,83,102,101) 139.9861 calculate D2E/DX2 analytically ! ! D548 D(84,83,102,103) -20.8636 calculate D2E/DX2 analytically ! ! D549 D(83,84,85,64) -16.6487 calculate D2E/DX2 analytically ! ! D550 D(83,84,85,86) 138.2289 calculate D2E/DX2 analytically ! ! D551 D(105,84,85,64) 179.024 calculate D2E/DX2 analytically ! ! D552 D(105,84,85,86) -26.0984 calculate D2E/DX2 analytically ! ! D553 D(83,84,105,104) 21.8108 calculate D2E/DX2 analytically ! ! D554 D(83,84,105,106) -138.3029 calculate D2E/DX2 analytically ! ! D555 D(85,84,105,104) -173.6147 calculate D2E/DX2 analytically ! ! D556 D(85,84,105,106) 26.2715 calculate D2E/DX2 analytically ! ! D557 D(64,85,86,67) 2.0156 calculate D2E/DX2 analytically ! ! D558 D(64,85,86,87) 155.2229 calculate D2E/DX2 analytically ! ! D559 D(84,85,86,67) -153.1834 calculate D2E/DX2 analytically ! ! D560 D(84,85,86,87) 0.0239 calculate D2E/DX2 analytically ! ! D561 D(67,86,87,88) 15.0385 calculate D2E/DX2 analytically ! ! D562 D(67,86,87,106) 178.7456 calculate D2E/DX2 analytically ! ! D563 D(85,86,87,88) -137.6362 calculate D2E/DX2 analytically ! ! D564 D(85,86,87,106) 26.0709 calculate D2E/DX2 analytically ! ! D565 D(86,87,88,89) 2.6141 calculate D2E/DX2 analytically ! ! D566 D(86,87,88,109) 165.2284 calculate D2E/DX2 analytically ! ! D567 D(106,87,88,89) -161.6282 calculate D2E/DX2 analytically ! ! D568 D(106,87,88,109) 0.9862 calculate D2E/DX2 analytically ! ! D569 D(86,87,106,105) -26.3713 calculate D2E/DX2 analytically ! ! D570 D(86,87,106,107) 173.8171 calculate D2E/DX2 analytically ! ! D571 D(88,87,106,105) 137.6919 calculate D2E/DX2 analytically ! ! D572 D(88,87,106,107) -22.1197 calculate D2E/DX2 analytically ! ! D573 D(87,88,89,68) -20.2842 calculate D2E/DX2 analytically ! ! D574 D(87,88,89,90) 140.5665 calculate D2E/DX2 analytically ! ! D575 D(109,88,89,68) 177.4058 calculate D2E/DX2 analytically ! ! D576 D(109,88,89,90) -21.7434 calculate D2E/DX2 analytically ! ! D577 D(87,88,109,108) 20.8363 calculate D2E/DX2 analytically ! ! D578 D(87,88,109,110) -140.2388 calculate D2E/DX2 analytically ! ! D579 D(89,88,109,108) -176.866 calculate D2E/DX2 analytically ! ! D580 D(89,88,109,110) 22.0589 calculate D2E/DX2 analytically ! ! D581 D(68,89,90,71) 1.5935 calculate D2E/DX2 analytically ! ! D582 D(68,89,90,91) 160.3892 calculate D2E/DX2 analytically ! ! D583 D(88,89,90,71) -159.2881 calculate D2E/DX2 analytically ! ! D584 D(88,89,90,91) -0.4924 calculate D2E/DX2 analytically ! ! D585 D(71,90,91,92) 19.2596 calculate D2E/DX2 analytically ! ! D586 D(71,90,91,110) -178.9163 calculate D2E/DX2 analytically ! ! D587 D(89,90,91,92) -139.3441 calculate D2E/DX2 analytically ! ! D588 D(89,90,91,110) 22.48 calculate D2E/DX2 analytically ! ! D589 D(90,91,92,93) 0.0034 calculate D2E/DX2 analytically ! ! D590 D(90,91,92,113) 161.6755 calculate D2E/DX2 analytically ! ! D591 D(110,91,92,93) -162.1914 calculate D2E/DX2 analytically ! ! D592 D(110,91,92,113) -0.5192 calculate D2E/DX2 analytically ! ! D593 D(90,91,110,109) -22.1611 calculate D2E/DX2 analytically ! ! D594 D(90,91,110,111) 177.0959 calculate D2E/DX2 analytically ! ! D595 D(92,91,110,109) 139.786 calculate D2E/DX2 analytically ! ! D596 D(92,91,110,111) -20.9569 calculate D2E/DX2 analytically ! ! D597 D(91,92,93,72) -19.1968 calculate D2E/DX2 analytically ! ! D598 D(91,92,93,94) 138.7475 calculate D2E/DX2 analytically ! ! D599 D(113,92,93,72) 179.5367 calculate D2E/DX2 analytically ! ! D600 D(113,92,93,94) -22.519 calculate D2E/DX2 analytically ! ! D601 D(91,92,113,112) 21.5572 calculate D2E/DX2 analytically ! ! D602 D(91,92,113,114) -138.6272 calculate D2E/DX2 analytically ! ! D603 D(93,92,113,112) -177.0704 calculate D2E/DX2 analytically ! ! D604 D(93,92,113,114) 22.7452 calculate D2E/DX2 analytically ! ! D605 D(72,93,94,75) -0.0704 calculate D2E/DX2 analytically ! ! D606 D(72,93,94,95) 157.8332 calculate D2E/DX2 analytically ! ! D607 D(92,93,94,75) -158.204 calculate D2E/DX2 analytically ! ! D608 D(92,93,94,95) -0.3004 calculate D2E/DX2 analytically ! ! D609 D(75,94,95,96) 19.4854 calculate D2E/DX2 analytically ! ! D610 D(75,94,95,114) -179.4256 calculate D2E/DX2 analytically ! ! D611 D(93,94,95,96) -138.1983 calculate D2E/DX2 analytically ! ! D612 D(93,94,95,114) 22.8907 calculate D2E/DX2 analytically ! ! D613 D(94,95,96,97) 0.0483 calculate D2E/DX2 analytically ! ! D614 D(94,95,96,117) 161.5555 calculate D2E/DX2 analytically ! ! D615 D(114,95,96,97) -161.4456 calculate D2E/DX2 analytically ! ! D616 D(114,95,96,117) 0.0616 calculate D2E/DX2 analytically ! ! D617 D(94,95,114,113) -22.6492 calculate D2E/DX2 analytically ! ! D618 D(94,95,114,115) 177.2384 calculate D2E/DX2 analytically ! ! D619 D(96,95,114,113) 138.5627 calculate D2E/DX2 analytically ! ! D620 D(96,95,114,115) -21.5497 calculate D2E/DX2 analytically ! ! D621 D(95,96,97,76) -19.5472 calculate D2E/DX2 analytically ! ! D622 D(95,96,97,98) 138.2052 calculate D2E/DX2 analytically ! ! D623 D(117,96,97,76) 179.3356 calculate D2E/DX2 analytically ! ! D624 D(117,96,97,98) -22.912 calculate D2E/DX2 analytically ! ! D625 D(95,96,117,116) 21.5025 calculate D2E/DX2 analytically ! ! D626 D(95,96,117,118) -138.6923 calculate D2E/DX2 analytically ! ! D627 D(97,96,117,116) -177.2706 calculate D2E/DX2 analytically ! ! D628 D(97,96,117,118) 22.5346 calculate D2E/DX2 analytically ! ! D629 D(76,97,98,79) 0.202 calculate D2E/DX2 analytically ! ! D630 D(76,97,98,99) 158.3867 calculate D2E/DX2 analytically ! ! D631 D(96,97,98,79) -157.7583 calculate D2E/DX2 analytically ! ! D632 D(96,97,98,99) 0.4263 calculate D2E/DX2 analytically ! ! D633 D(79,98,99,100) 19.0103 calculate D2E/DX2 analytically ! ! D634 D(79,98,99,118) -179.5822 calculate D2E/DX2 analytically ! ! D635 D(97,98,99,100) -138.9938 calculate D2E/DX2 analytically ! ! D636 D(97,98,99,118) 22.4136 calculate D2E/DX2 analytically ! ! D637 D(98,99,100,81) 0.1086 calculate D2E/DX2 analytically ! ! D638 D(98,99,100,101) 162.2993 calculate D2E/DX2 analytically ! ! D639 D(118,99,100,81) -161.6781 calculate D2E/DX2 analytically ! ! D640 D(118,99,100,101) 0.5125 calculate D2E/DX2 analytically ! ! D641 D(98,99,118,117) -22.7733 calculate D2E/DX2 analytically ! ! D642 D(98,99,118,119) 177.007 calculate D2E/DX2 analytically ! ! D643 D(100,99,118,117) 138.7267 calculate D2E/DX2 analytically ! ! D644 D(100,99,118,119) -21.493 calculate D2E/DX2 analytically ! ! D645 D(81,100,101,102) 22.2199 calculate D2E/DX2 analytically ! ! D646 D(81,100,101,120) -177.2146 calculate D2E/DX2 analytically ! ! D647 D(99,100,101,102) -139.7088 calculate D2E/DX2 analytically ! ! D648 D(99,100,101,120) 20.8567 calculate D2E/DX2 analytically ! ! D649 D(100,101,102,83) -0.1191 calculate D2E/DX2 analytically ! ! D650 D(100,101,102,103) 161.0144 calculate D2E/DX2 analytically ! ! D651 D(120,101,102,83) -160.9998 calculate D2E/DX2 analytically ! ! D652 D(120,101,102,103) 0.1337 calculate D2E/DX2 analytically ! ! D653 D(100,101,120,119) -21.2184 calculate D2E/DX2 analytically ! ! D654 D(100,101,120,121) 177.1321 calculate D2E/DX2 analytically ! ! D655 D(102,101,120,119) 139.1418 calculate D2E/DX2 analytically ! ! D656 D(102,101,120,121) -22.5076 calculate D2E/DX2 analytically ! ! D657 D(83,102,103,104) 21.3605 calculate D2E/DX2 analytically ! ! D658 D(83,102,103,122) -177.0211 calculate D2E/DX2 analytically ! ! D659 D(101,102,103,104) -139.3065 calculate D2E/DX2 analytically ! ! D660 D(101,102,103,122) 22.3119 calculate D2E/DX2 analytically ! ! D661 D(102,103,104,105) -0.4053 calculate D2E/DX2 analytically ! ! D662 D(102,103,104,123) 160.0262 calculate D2E/DX2 analytically ! ! D663 D(122,103,104,105) -161.0941 calculate D2E/DX2 analytically ! ! D664 D(122,103,104,123) -0.6625 calculate D2E/DX2 analytically ! ! D665 D(102,103,122,121) -22.599 calculate D2E/DX2 analytically ! ! D666 D(102,103,122,131) 162.1403 calculate D2E/DX2 analytically ! ! D667 D(104,103,122,121) 138.1934 calculate D2E/DX2 analytically ! ! D668 D(104,103,122,131) -37.0673 calculate D2E/DX2 analytically ! ! D669 D(103,104,105,84) -21.2143 calculate D2E/DX2 analytically ! ! D670 D(103,104,105,106) 138.601 calculate D2E/DX2 analytically ! ! D671 D(123,104,105,84) 177.4187 calculate D2E/DX2 analytically ! ! D672 D(123,104,105,106) -22.766 calculate D2E/DX2 analytically ! ! D673 D(103,104,123,124) -137.5663 calculate D2E/DX2 analytically ! ! D674 D(103,104,123,133) 37.5878 calculate D2E/DX2 analytically ! ! D675 D(105,104,123,124) 23.0094 calculate D2E/DX2 analytically ! ! D676 D(105,104,123,133) -161.8366 calculate D2E/DX2 analytically ! ! D677 D(84,105,106,87) 0.0771 calculate D2E/DX2 analytically ! ! D678 D(84,105,106,107) 160.3035 calculate D2E/DX2 analytically ! ! D679 D(104,105,106,87) -160.3609 calculate D2E/DX2 analytically ! ! D680 D(104,105,106,107) -0.1346 calculate D2E/DX2 analytically ! ! D681 D(87,106,107,108) 21.3362 calculate D2E/DX2 analytically ! ! D682 D(87,106,107,124) -177.4321 calculate D2E/DX2 analytically ! ! D683 D(105,106,107,108) -138.2303 calculate D2E/DX2 analytically ! ! D684 D(105,106,107,124) 23.0014 calculate D2E/DX2 analytically ! ! D685 D(106,107,108,109) 0.5828 calculate D2E/DX2 analytically ! ! D686 D(106,107,108,125) 161.1269 calculate D2E/DX2 analytically ! ! D687 D(124,107,108,109) -159.7424 calculate D2E/DX2 analytically ! ! D688 D(124,107,108,125) 0.8017 calculate D2E/DX2 analytically ! ! D689 D(106,107,124,123) -23.2056 calculate D2E/DX2 analytically ! ! D690 D(106,107,124,134) 161.6976 calculate D2E/DX2 analytically ! ! D691 D(108,107,124,123) 137.2572 calculate D2E/DX2 analytically ! ! D692 D(108,107,124,134) -37.8396 calculate D2E/DX2 analytically ! ! D693 D(107,108,109,88) -21.549 calculate D2E/DX2 analytically ! ! D694 D(107,108,109,110) 139.3841 calculate D2E/DX2 analytically ! ! D695 D(125,108,109,88) 176.9872 calculate D2E/DX2 analytically ! ! D696 D(125,108,109,110) -22.0798 calculate D2E/DX2 analytically ! ! D697 D(107,108,125,126) -138.0354 calculate D2E/DX2 analytically ! ! D698 D(107,108,125,135) 37.2189 calculate D2E/DX2 analytically ! ! D699 D(109,108,125,126) 22.5796 calculate D2E/DX2 analytically ! ! D700 D(109,108,125,135) -162.1661 calculate D2E/DX2 analytically ! ! D701 D(88,109,110,91) -0.0758 calculate D2E/DX2 analytically ! ! D702 D(88,109,110,111) 160.9504 calculate D2E/DX2 analytically ! ! D703 D(108,109,110,91) -161.4556 calculate D2E/DX2 analytically ! ! D704 D(108,109,110,111) -0.4294 calculate D2E/DX2 analytically ! ! D705 D(91,110,111,112) 21.3676 calculate D2E/DX2 analytically ! ! D706 D(91,110,111,126) -176.7871 calculate D2E/DX2 analytically ! ! D707 D(109,110,111,112) -139.1823 calculate D2E/DX2 analytically ! ! D708 D(109,110,111,126) 22.663 calculate D2E/DX2 analytically ! ! D709 D(110,111,112,113) -0.3709 calculate D2E/DX2 analytically ! ! D710 D(110,111,112,127) 160.3327 calculate D2E/DX2 analytically ! ! D711 D(126,111,112,113) -161.2865 calculate D2E/DX2 analytically ! ! D712 D(126,111,112,127) -0.5829 calculate D2E/DX2 analytically ! ! D713 D(110,111,126,125) -22.6289 calculate D2E/DX2 analytically ! ! D714 D(110,111,126,136) 162.0332 calculate D2E/DX2 analytically ! ! D715 D(112,111,126,125) 138.4188 calculate D2E/DX2 analytically ! ! D716 D(112,111,126,136) -36.9191 calculate D2E/DX2 analytically ! ! D717 D(111,112,113,92) -21.054 calculate D2E/DX2 analytically ! ! D718 D(111,112,113,114) 138.9353 calculate D2E/DX2 analytically ! ! D719 D(127,112,113,92) 177.3263 calculate D2E/DX2 analytically ! ! D720 D(127,112,113,114) -22.6845 calculate D2E/DX2 analytically ! ! D721 D(111,112,127,128) -137.8022 calculate D2E/DX2 analytically ! ! D722 D(111,112,127,137) 37.4539 calculate D2E/DX2 analytically ! ! D723 D(113,112,127,128) 23.0489 calculate D2E/DX2 analytically ! ! D724 D(113,112,127,137) -161.695 calculate D2E/DX2 analytically ! ! D725 D(92,113,114,95) -0.151 calculate D2E/DX2 analytically ! ! D726 D(92,113,114,115) 160.2736 calculate D2E/DX2 analytically ! ! D727 D(112,113,114,95) -160.6346 calculate D2E/DX2 analytically ! ! D728 D(112,113,114,115) -0.21 calculate D2E/DX2 analytically ! ! D729 D(95,114,115,116) 21.4297 calculate D2E/DX2 analytically ! ! D730 D(95,114,115,128) -177.0794 calculate D2E/DX2 analytically ! ! D731 D(113,114,115,116) -138.5065 calculate D2E/DX2 analytically ! ! D732 D(113,114,115,128) 22.9844 calculate D2E/DX2 analytically ! ! D733 D(114,115,116,117) 0.0948 calculate D2E/DX2 analytically ! ! D734 D(114,115,116,129) 160.6786 calculate D2E/DX2 analytically ! ! D735 D(128,115,116,117) -160.4686 calculate D2E/DX2 analytically ! ! D736 D(128,115,116,129) 0.1153 calculate D2E/DX2 analytically ! ! D737 D(114,115,128,127) -23.1051 calculate D2E/DX2 analytically ! ! D738 D(114,115,128,138) 161.6235 calculate D2E/DX2 analytically ! ! D739 D(116,115,128,127) 137.6 calculate D2E/DX2 analytically ! ! D740 D(116,115,128,138) -37.6714 calculate D2E/DX2 analytically ! ! D741 D(115,116,117,96) -21.5365 calculate D2E/DX2 analytically ! ! D742 D(115,116,117,118) 138.4895 calculate D2E/DX2 analytically ! ! D743 D(129,116,117,96) 176.9462 calculate D2E/DX2 analytically ! ! D744 D(129,116,117,118) -23.0277 calculate D2E/DX2 analytically ! ! D745 D(115,116,129,130) -137.656 calculate D2E/DX2 analytically ! ! D746 D(115,116,129,139) 37.6409 calculate D2E/DX2 analytically ! ! D747 D(117,116,129,130) 23.0658 calculate D2E/DX2 analytically ! ! D748 D(117,116,129,139) -161.6373 calculate D2E/DX2 analytically ! ! D749 D(96,117,118,99) 0.2919 calculate D2E/DX2 analytically ! ! D750 D(96,117,118,119) 160.8133 calculate D2E/DX2 analytically ! ! D751 D(116,117,118,99) -160.2096 calculate D2E/DX2 analytically ! ! D752 D(116,117,118,119) 0.3119 calculate D2E/DX2 analytically ! ! D753 D(99,118,119,120) 21.0422 calculate D2E/DX2 analytically ! ! D754 D(99,118,119,130) -177.3652 calculate D2E/DX2 analytically ! ! D755 D(117,118,119,120) -138.9848 calculate D2E/DX2 analytically ! ! D756 D(117,118,119,130) 22.6078 calculate D2E/DX2 analytically ! ! D757 D(118,119,120,101) 0.2546 calculate D2E/DX2 analytically ! ! D758 D(118,119,120,121) 160.9797 calculate D2E/DX2 analytically ! ! D759 D(130,119,120,101) -160.4239 calculate D2E/DX2 analytically ! ! D760 D(130,119,120,121) 0.3012 calculate D2E/DX2 analytically ! ! D761 D(118,119,130,129) -23.054 calculate D2E/DX2 analytically ! ! D762 D(118,119,130,140) 161.6889 calculate D2E/DX2 analytically ! ! D763 D(120,119,130,129) 137.7634 calculate D2E/DX2 analytically ! ! D764 D(120,119,130,140) -37.4937 calculate D2E/DX2 analytically ! ! D765 D(101,120,121,122) 22.6798 calculate D2E/DX2 analytically ! ! D766 D(101,120,121,132) -162.0608 calculate D2E/DX2 analytically ! ! D767 D(119,120,121,122) -138.1802 calculate D2E/DX2 analytically ! ! D768 D(119,120,121,132) 37.0792 calculate D2E/DX2 analytically ! ! D769 D(120,121,122,103) -0.018 calculate D2E/DX2 analytically ! ! D770 D(120,121,122,131) 175.1464 calculate D2E/DX2 analytically ! ! D771 D(132,121,122,103) -175.1809 calculate D2E/DX2 analytically ! ! D772 D(132,121,122,131) -0.0165 calculate D2E/DX2 analytically ! ! D773 D(104,123,124,107) 0.0562 calculate D2E/DX2 analytically ! ! D774 D(104,123,124,134) 175.0499 calculate D2E/DX2 analytically ! ! D775 D(133,123,124,107) -174.9972 calculate D2E/DX2 analytically ! ! D776 D(133,123,124,134) -0.0035 calculate D2E/DX2 analytically ! ! D777 D(108,125,126,111) -0.0794 calculate D2E/DX2 analytically ! ! D778 D(108,125,126,136) 175.1629 calculate D2E/DX2 analytically ! ! D779 D(135,125,126,111) -175.2378 calculate D2E/DX2 analytically ! ! D780 D(135,125,126,136) 0.0045 calculate D2E/DX2 analytically ! ! D781 D(112,127,128,115) -0.0345 calculate D2E/DX2 analytically ! ! D782 D(112,127,128,138) 175.1367 calculate D2E/DX2 analytically ! ! D783 D(137,127,128,115) -175.1913 calculate D2E/DX2 analytically ! ! D784 D(137,127,128,138) -0.0201 calculate D2E/DX2 analytically ! ! D785 D(116,129,130,119) 0.0931 calculate D2E/DX2 analytically ! ! D786 D(116,129,130,140) 175.2511 calculate D2E/DX2 analytically ! ! D787 D(139,129,130,119) -175.1045 calculate D2E/DX2 analytically ! ! D788 D(139,129,130,140) 0.0535 calculate D2E/DX2 analytically ! ! D789 D(156,151,152,153) -2.8974 calculate D2E/DX2 analytically ! ! D790 D(156,151,152,162) -177.6149 calculate D2E/DX2 analytically ! ! D791 D(161,151,152,153) 169.7123 calculate D2E/DX2 analytically ! ! D792 D(161,151,152,162) -5.0052 calculate D2E/DX2 analytically ! ! D793 D(152,151,156,155) -1.0709 calculate D2E/DX2 analytically ! ! D794 D(152,151,156,160) -179.6037 calculate D2E/DX2 analytically ! ! D795 D(161,151,156,155) -173.6754 calculate D2E/DX2 analytically ! ! D796 D(161,151,156,160) 7.7918 calculate D2E/DX2 analytically ! ! D797 D(152,151,161,65) -69.5212 calculate D2E/DX2 analytically ! ! D798 D(152,151,161,163) 33.732 calculate D2E/DX2 analytically ! ! D799 D(152,151,161,164) 177.7974 calculate D2E/DX2 analytically ! ! D800 D(156,151,161,65) 102.924 calculate D2E/DX2 analytically ! ! D801 D(156,151,161,163) -153.8228 calculate D2E/DX2 analytically ! ! D802 D(156,151,161,164) -9.7574 calculate D2E/DX2 analytically ! ! D803 D(151,152,153,154) 4.7347 calculate D2E/DX2 analytically ! ! D804 D(151,152,153,157) -177.5901 calculate D2E/DX2 analytically ! ! D805 D(162,152,153,154) 179.5274 calculate D2E/DX2 analytically ! ! D806 D(162,152,153,157) -2.7975 calculate D2E/DX2 analytically ! ! D807 D(151,152,162,165) 172.7817 calculate D2E/DX2 analytically ! ! D808 D(151,152,162,166) -16.3725 calculate D2E/DX2 analytically ! ! D809 D(153,152,162,165) -1.7942 calculate D2E/DX2 analytically ! ! D810 D(153,152,162,166) 169.0515 calculate D2E/DX2 analytically ! ! D811 D(152,153,154,155) -2.5517 calculate D2E/DX2 analytically ! ! D812 D(152,153,154,158) 177.9754 calculate D2E/DX2 analytically ! ! D813 D(157,153,154,155) 179.8311 calculate D2E/DX2 analytically ! ! D814 D(157,153,154,158) 0.3582 calculate D2E/DX2 analytically ! ! D815 D(153,154,155,156) -1.5984 calculate D2E/DX2 analytically ! ! D816 D(153,154,155,159) 179.7861 calculate D2E/DX2 analytically ! ! D817 D(158,154,155,156) 177.8774 calculate D2E/DX2 analytically ! ! D818 D(158,154,155,159) -0.738 calculate D2E/DX2 analytically ! ! D819 D(154,155,156,151) 3.4017 calculate D2E/DX2 analytically ! ! D820 D(154,155,156,160) -178.0946 calculate D2E/DX2 analytically ! ! D821 D(159,155,156,151) -177.9898 calculate D2E/DX2 analytically ! ! D822 D(159,155,156,160) 0.5139 calculate D2E/DX2 analytically ! ! D823 D(151,161,163,44) -140.6709 calculate D2E/DX2 analytically ! ! D824 D(151,161,163,45) -138.2307 calculate D2E/DX2 analytically ! ! D825 D(164,161,163,44) 73.9399 calculate D2E/DX2 analytically ! ! D826 D(164,161,163,45) 76.3802 calculate D2E/DX2 analytically ! ! D827 D(152,162,166,47) 107.3604 calculate D2E/DX2 analytically ! ! D828 D(152,162,166,66) 83.1311 calculate D2E/DX2 analytically ! ! D829 D(165,162,166,47) -81.4413 calculate D2E/DX2 analytically ! ! D830 D(165,162,166,66) -105.6706 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 996 maximum allowed number of steps= 996. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C138H28 Framework group C1[X(C138H28)] Deg. of freedom 492 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.461086 0.288214 -3.502555 2 6 0 -7.397251 1.599446 -3.108433 3 6 0 -6.169972 2.132133 -2.602581 4 6 0 -6.130236 3.009067 -1.462236 5 6 0 -7.316265 3.389368 -0.757527 6 6 0 -7.313241 3.419649 0.612421 7 6 0 -6.124534 3.069943 1.328856 8 6 0 -6.162326 2.240147 2.503764 9 6 0 -7.388946 1.730419 3.033747 10 6 0 -7.454758 0.435767 3.479193 11 6 0 -6.295715 -0.399843 3.413638 12 6 0 -6.368568 -1.776737 3.004774 13 6 0 -7.605232 -2.390505 2.627328 14 6 0 -7.649399 -3.221747 1.539129 15 6 0 -6.458328 -3.472287 0.786035 16 6 0 -6.458511 -3.501896 -0.651388 17 6 0 -7.649781 -3.284756 -1.414361 18 6 0 -7.606682 -2.500268 -2.536780 19 6 0 -6.370961 -1.900697 -2.939327 20 6 0 -6.300335 -0.542328 -3.406334 21 6 0 -5.045756 0.101604 -3.381721 22 6 0 -4.979417 1.472137 -2.967890 23 6 0 -3.705962 1.987915 -2.549731 24 6 0 -3.663884 2.853342 -1.446827 25 6 0 -4.903114 3.160885 -0.787189 26 6 0 -4.899071 3.193497 0.645119 27 6 0 -3.655312 2.914484 1.311726 28 6 0 -3.698287 2.089711 2.447469 29 6 0 -4.971155 1.592709 2.889221 30 6 0 -5.040024 0.240542 3.360320 31 6 0 -3.830958 -0.532436 3.362503 32 6 0 -3.902408 -1.879926 2.972021 33 6 0 -5.179917 -2.406442 2.582058 34 6 0 -5.225925 -3.278980 1.444114 35 6 0 -3.991721 -3.570990 0.771746 36 6 0 -3.992125 -3.598390 -0.633192 37 6 0 -5.226302 -3.334136 -1.316797 38 6 0 -5.181258 -2.509208 -2.489775 39 6 0 -3.904471 -1.996473 -2.900580 40 6 0 -3.834192 -0.667142 -3.349072 41 6 0 -2.559796 -0.013207 -3.384505 42 6 0 -2.490319 1.360875 -2.969878 43 6 0 -1.255081 1.916157 -2.599683 44 6 0 -1.227463 2.839003 -1.482935 45 6 0 -2.413708 3.130031 -0.821072 46 6 0 -2.409492 3.162298 0.666439 47 6 0 -1.214192 2.858591 1.321338 48 6 0 -1.249518 2.002780 2.496510 49 6 0 -2.486216 1.473176 2.893236 50 6 0 -2.556072 0.120036 3.371484 51 6 0 -1.378755 -0.650971 3.394851 52 6 0 -1.450923 -2.027346 2.995173 53 6 0 -2.696071 -2.553718 2.595827 54 6 0 -2.742668 -3.431185 1.459912 55 6 0 -1.540565 -3.733083 0.789609 56 6 0 -1.541354 -3.760525 -0.645312 57 6 0 -2.743459 -3.484658 -1.326484 58 6 0 -2.697789 -2.652460 -2.496014 59 6 0 -1.453548 -2.140298 -2.915400 60 6 0 -1.381848 -0.781814 -3.371399 61 6 0 -0.106210 -0.119570 -3.364208 62 6 0 -0.035763 1.228831 -2.991803 63 6 0 1.250008 1.786459 -2.598009 64 6 0 1.318236 2.709518 -1.484178 65 6 0 0.068673 3.191347 -0.814724 66 6 0 0.060788 3.071781 0.636629 67 6 0 1.302485 2.729033 1.322303 68 6 0 1.248081 1.873191 2.496480 69 6 0 -0.032740 1.335067 2.916340 70 6 0 -0.102455 0.007124 3.360014 71 6 0 1.097757 -0.780418 3.395696 72 6 0 1.025969 -2.157081 2.996106 73 6 0 -0.242770 -2.675127 2.573328 74 6 0 -0.287562 -3.537569 1.460867 75 6 0 0.938444 -3.863183 0.790626 76 6 0 0.937471 -3.890739 -0.644404 77 6 0 -0.289275 -3.590425 -1.324782 78 6 0 -0.245842 -2.771312 -2.469083 79 6 0 1.021494 -2.270199 -2.914516 80 6 0 1.092894 -0.911614 -3.370538 81 6 0 2.344630 -0.270262 -3.382439 82 6 0 2.419249 1.103664 -2.968336 83 6 0 3.694190 1.599143 -2.547190 84 6 0 3.741982 2.463286 -1.443857 85 6 0 2.527015 2.870555 -0.818800 86 6 0 2.523867 2.904665 0.666491 87 6 0 3.736545 2.527046 1.313937 88 6 0 3.692314 1.703143 2.449960 89 6 0 2.421381 1.216700 2.894608 90 6 0 2.349021 -0.136212 3.372402 91 6 0 3.548871 -0.918652 3.364855 92 6 0 3.479488 -2.266200 2.974535 93 6 0 2.209484 -2.810493 2.597388 94 6 0 2.165032 -3.688134 1.461772 95 6 0 3.393278 -3.957940 0.774591 96 6 0 3.391858 -3.985614 -0.630293 97 6 0 2.162338 -3.741966 -1.324596 98 6 0 2.204893 -2.909757 -2.494075 99 6 0 3.473951 -2.383696 -2.897930 100 6 0 3.543565 -1.054366 -3.346477 101 6 0 4.829116 -0.417098 -3.378872 102 6 0 4.906627 0.952863 -2.964721 103 6 0 6.159630 1.483835 -2.597742 104 6 0 6.211096 2.359571 -1.457275 105 6 0 5.005969 2.639205 -0.783414 106 6 0 5.003540 2.673270 0.648917 107 6 0 6.208835 2.422441 1.333916 108 6 0 6.158303 1.594464 2.509098 109 6 0 4.905282 1.075848 2.893538 110 6 0 4.831992 -0.276365 3.364595 111 6 0 6.013648 -1.044667 3.418843 112 6 0 5.942677 -2.421278 3.009457 113 6 0 4.695091 -2.923544 2.585843 114 6 0 4.650619 -3.796372 1.447936 115 6 0 5.856566 -4.117314 0.790748 116 6 0 5.854709 -4.147448 -0.646536 117 6 0 4.647284 -3.852192 -1.313063 118 6 0 4.689612 -3.027494 -2.486395 119 6 0 5.936801 -2.547096 -2.935259 120 6 0 6.009183 -1.189087 -3.402615 121 6 0 7.250892 -0.484868 -3.497951 122 6 0 7.324715 0.825487 -3.103187 123 6 0 7.429860 2.613563 -0.751342 124 6 0 7.428518 2.644980 0.618427 125 6 0 7.324374 0.959337 3.041057 126 6 0 7.253917 -0.334840 3.486380 127 6 0 7.108856 -3.160950 2.632862 128 6 0 7.066823 -3.992288 1.544791 129 6 0 7.062738 -4.056690 -1.408838 130 6 0 7.102725 -3.272747 -2.531647 131 1 0 8.285372 1.360573 -3.093914 132 1 0 8.150632 -1.031955 -3.814995 133 1 0 8.367171 2.700418 -1.319633 134 1 0 8.364818 2.757790 1.183821 135 1 0 8.283647 1.496259 3.012019 136 1 0 8.154628 -0.866920 3.825202 137 1 0 8.047745 -2.989525 3.179120 138 1 0 7.970773 -4.508537 1.190397 139 1 0 7.966966 -4.559068 -1.035638 140 1 0 8.039965 -3.127127 -3.088091 141 1 0 -8.413235 -0.161493 -3.819689 142 1 0 -8.296542 2.232321 -3.100084 143 1 0 -8.238614 3.574794 -1.326756 144 1 0 -8.233189 3.630038 1.176831 145 1 0 -8.287021 2.364388 3.003155 146 1 0 -8.406938 0.000944 3.816163 147 1 0 -8.521574 -2.121953 3.172765 148 1 0 -8.602104 -3.640654 1.184001 149 1 0 -8.601973 -3.689724 -1.042025 150 1 0 -8.523228 -2.256898 -3.093544 151 6 0 1.179544 5.844489 -0.677703 152 6 0 1.224134 6.011296 0.770003 153 6 0 2.469328 6.443164 1.356311 154 6 0 3.544987 6.781301 0.582520 155 6 0 3.477713 6.662377 -0.836256 156 6 0 2.342473 6.175893 -1.435356 157 1 0 2.519635 6.530609 2.439143 158 1 0 4.461606 7.135187 1.048018 159 1 0 4.338677 6.937795 -1.440416 160 1 0 2.302776 6.056234 -2.515498 161 6 0 0.074501 5.223872 -1.293539 162 6 0 0.158475 5.666941 1.572458 163 1 0 -0.915222 5.355106 -0.870236 164 1 0 0.077004 5.158696 -2.379454 165 1 0 0.258140 5.690503 2.654803 166 1 0 -0.839334 5.504060 1.190940 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0217594 0.0113687 0.0103548 ONIOM: Cut between C /H 24 and C 45 factor= 0.723886 0.723886 ONIOM: Cut between C /H 27 and C 46 factor= 0.723886 0.723886 ONIOM: Cut between C /H 42 and C 43 factor= 0.723886 0.723886 ONIOM: Cut between C /H 49 and C 48 factor= 0.723886 0.723886 ONIOM: Cut between C /H 61 and C 62 factor= 0.723886 0.723886 ONIOM: Cut between C /H 70 and C 69 factor= 0.723886 0.723886 ONIOM: Cut between C /H 82 and C 63 factor= 0.723886 0.723886 ONIOM: Cut between C /H 84 and C 85 factor= 0.723886 0.723886 ONIOM: Cut between C /H 87 and C 86 factor= 0.723886 0.723886 ONIOM: Cut between C /H 89 and C 68 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Standard basis: 6-31G (6D, 7F) There are 1298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1298 basis functions, 3148 primitive gaussians, 1298 cartesian basis functions 428 alpha electrons 428 beta electrons nuclear repulsion energy 31392.6415082634 Hartrees. NAtoms= 166 NActive= 166 NUniq= 166 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1298 RedAO= T NBF= 1298 NBsUse= 1298 1.00D-06 NBFU= 1298 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -5274.49759493 A.U. after 16 cycles Convg = 0.8894D-08 -V/T = 2.0049 Range of M.O.s used for correlation: 1 1298 NBasis= 1298 NAE= 428 NBE= 428 NFC= 0 NFV= 0 NROrb= 1298 NOA= 428 NOB= 428 NVA= 870 NVB= 870 **** Warning!!: The largest alpha MO coefficient is 0.10252219D+02 **** Warning!!: The smallest alpha delta epsilon is 0.53012204D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 167 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. There are 501 degrees of freedom in the 1st order CPHF. IDoFFX=5. 495 vectors produced by pass 0 Test12= 3.72D-09 1.00D-07 XBig12= 1.73D-01 9.48D-02. AX will form 72 AO Fock derivatives at one time. 495 vectors produced by pass 1 Test12= 3.72D-09 1.00D-07 XBig12= 4.33D-02 3.71D-02. 495 vectors produced by pass 2 Test12= 3.72D-09 1.00D-07 XBig12= 3.49D-04 1.33D-03. 495 vectors produced by pass 3 Test12= 3.72D-09 1.00D-07 XBig12= 1.68D-06 6.45D-05. 372 vectors produced by pass 4 Test12= 3.72D-09 1.00D-07 XBig12= 3.20D-09 2.98D-06. Inverted reduced A of dimension 2352 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.23548 -10.22292 -10.21461 -10.21345 -10.21319 Alpha occ. eigenvalues -- -10.21293 -10.21282 -10.21263 -10.21237 -10.21235 Alpha occ. eigenvalues -- -10.21127 -10.21110 -10.21102 -10.21085 -10.21079 Alpha occ. eigenvalues -- -10.21073 -10.21072 -10.21071 -10.21063 -10.21051 Alpha occ. eigenvalues -- -10.21050 -10.21048 -10.21045 -10.21037 -10.21034 Alpha occ. eigenvalues -- -10.21032 -10.21025 -10.21024 -10.21018 -10.21016 Alpha occ. eigenvalues -- -10.21015 -10.21014 -10.21012 -10.21008 -10.21003 Alpha occ. eigenvalues -- -10.20996 -10.20993 -10.20991 -10.20977 -10.20968 Alpha occ. eigenvalues -- -10.20954 -10.20952 -10.20950 -10.20928 -10.20923 Alpha occ. eigenvalues -- -10.20922 -10.20903 -10.20898 -10.20895 -10.20889 Alpha occ. eigenvalues -- -10.20885 -10.20884 -10.20881 -10.20871 -10.20864 Alpha occ. eigenvalues -- -10.20862 -10.20856 -10.20852 -10.20848 -10.20844 Alpha occ. eigenvalues -- -10.20834 -10.20818 -10.20815 -10.20813 -10.20812 Alpha occ. eigenvalues -- -10.20807 -10.20803 -10.20801 -10.20800 -10.20799 Alpha occ. eigenvalues -- -10.20793 -10.20787 -10.20785 -10.20782 -10.20777 Alpha occ. eigenvalues -- -10.20773 -10.20772 -10.20772 -10.20766 -10.20761 Alpha occ. eigenvalues -- -10.20756 -10.20755 -10.20754 -10.20746 -10.20742 Alpha occ. eigenvalues -- -10.20738 -10.20737 -10.20735 -10.20732 -10.20729 Alpha occ. eigenvalues -- -10.20724 -10.20718 -10.20716 -10.20705 -10.20700 Alpha occ. eigenvalues -- -10.20700 -10.20697 -10.20690 -10.20681 -10.20677 Alpha occ. eigenvalues -- -10.20675 -10.20651 -10.20647 -10.20639 -10.20617 Alpha occ. eigenvalues -- -10.20615 -10.20600 -10.20584 -10.20579 -10.20565 Alpha occ. eigenvalues -- -10.20023 -10.20022 -10.20020 -10.20006 -10.19995 Alpha occ. eigenvalues -- -10.19993 -10.19991 -10.19966 -10.19964 -10.19963 Alpha occ. eigenvalues -- -10.19955 -10.19949 -10.19948 -10.19936 -10.19934 Alpha occ. eigenvalues -- -10.19934 -10.19933 -10.19933 -10.19892 -10.19877 Alpha occ. eigenvalues -- -10.19875 -10.19870 -10.19581 -10.18966 -10.18942 Alpha occ. eigenvalues -- -10.18881 -10.18841 -10.18649 -0.94495 -0.93491 Alpha occ. eigenvalues -- -0.93405 -0.93336 -0.92374 -0.92348 -0.91428 Alpha occ. eigenvalues -- -0.90515 -0.90499 -0.90328 -0.90261 -0.89369 Alpha occ. eigenvalues -- -0.89339 -0.89035 -0.88072 -0.88024 -0.87540 Alpha occ. eigenvalues -- -0.87452 -0.86582 -0.85632 -0.85570 -0.85549 Alpha occ. eigenvalues -- -0.85345 -0.85311 -0.84664 -0.84556 -0.84409 Alpha occ. eigenvalues -- -0.84314 -0.82917 -0.82731 -0.81921 -0.81635 Alpha occ. eigenvalues -- -0.81593 -0.81085 -0.81029 -0.80579 -0.80538 Alpha occ. eigenvalues -- -0.79336 -0.79183 -0.78586 -0.78189 -0.78182 Alpha occ. eigenvalues -- -0.78123 -0.78050 -0.77724 -0.77489 -0.77352 Alpha occ. eigenvalues -- -0.77297 -0.77217 -0.77032 -0.76056 -0.76028 Alpha occ. eigenvalues -- -0.74828 -0.74698 -0.74623 -0.74538 -0.74523 Alpha occ. eigenvalues -- -0.74471 -0.73510 -0.73365 -0.72870 -0.72760 Alpha occ. eigenvalues -- -0.72414 -0.72080 -0.71999 -0.70952 -0.69879 Alpha occ. eigenvalues -- -0.69396 -0.69034 -0.68320 -0.67535 -0.67349 Alpha occ. eigenvalues -- -0.67296 -0.67203 -0.67176 -0.66484 -0.66154 Alpha occ. eigenvalues -- -0.65946 -0.65871 -0.65786 -0.65760 -0.65648 Alpha occ. eigenvalues -- -0.65407 -0.63155 -0.63091 -0.63081 -0.63075 Alpha occ. eigenvalues -- -0.62377 -0.62341 -0.62240 -0.62167 -0.62081 Alpha occ. eigenvalues -- -0.61622 -0.61371 -0.60911 -0.60717 -0.60540 Alpha occ. eigenvalues -- -0.60434 -0.59732 -0.58583 -0.58557 -0.58471 Alpha occ. eigenvalues -- -0.58104 -0.58016 -0.58001 -0.57876 -0.57381 Alpha occ. eigenvalues -- -0.56899 -0.56879 -0.54253 -0.54199 -0.54111 Alpha occ. eigenvalues -- -0.54055 -0.54043 -0.53985 -0.53945 -0.53924 Alpha occ. eigenvalues -- -0.53894 -0.53443 -0.53375 -0.52899 -0.52729 Alpha occ. eigenvalues -- -0.52285 -0.52129 -0.51972 -0.51824 -0.51630 Alpha occ. eigenvalues -- -0.51573 -0.50822 -0.50471 -0.50184 -0.50075 Alpha occ. eigenvalues -- -0.49952 -0.49896 -0.49201 -0.49116 -0.48893 Alpha occ. eigenvalues -- -0.48871 -0.48769 -0.47252 -0.47241 -0.47209 Alpha occ. eigenvalues -- -0.47195 -0.47123 -0.47093 -0.47056 -0.46930 Alpha occ. eigenvalues -- -0.46907 -0.46659 -0.46436 -0.46309 -0.45923 Alpha occ. eigenvalues -- -0.45810 -0.45740 -0.45739 -0.45657 -0.45643 Alpha occ. eigenvalues -- -0.45534 -0.45219 -0.45194 -0.44802 -0.44751 Alpha occ. eigenvalues -- -0.44707 -0.44647 -0.44622 -0.44585 -0.44486 Alpha occ. eigenvalues -- -0.44453 -0.44435 -0.44150 -0.44089 -0.43778 Alpha occ. eigenvalues -- -0.43757 -0.43699 -0.43673 -0.43189 -0.43123 Alpha occ. eigenvalues -- -0.42994 -0.42821 -0.42814 -0.42776 -0.42707 Alpha occ. eigenvalues -- -0.42596 -0.42391 -0.42109 -0.42080 -0.41970 Alpha occ. eigenvalues -- -0.41962 -0.41661 -0.41636 -0.41613 -0.41548 Alpha occ. eigenvalues -- -0.41524 -0.41021 -0.40983 -0.40789 -0.40769 Alpha occ. eigenvalues -- -0.40554 -0.40502 -0.40393 -0.40261 -0.40153 Alpha occ. eigenvalues -- -0.40117 -0.39638 -0.39476 -0.39376 -0.39339 Alpha occ. eigenvalues -- -0.38802 -0.37966 -0.37847 -0.37698 -0.37481 Alpha occ. eigenvalues -- -0.37410 -0.37367 -0.37217 -0.36886 -0.36097 Alpha occ. eigenvalues -- -0.36044 -0.36021 -0.35886 -0.35794 -0.35740 Alpha occ. eigenvalues -- -0.35684 -0.35531 -0.35403 -0.35288 -0.35145 Alpha occ. eigenvalues -- -0.34697 -0.34496 -0.34407 -0.34357 -0.34208 Alpha occ. eigenvalues -- -0.34070 -0.34018 -0.33779 -0.33762 -0.33723 Alpha occ. eigenvalues -- -0.33489 -0.33393 -0.33177 -0.33079 -0.32685 Alpha occ. eigenvalues -- -0.32567 -0.31998 -0.31850 -0.31711 -0.31629 Alpha occ. eigenvalues -- -0.31613 -0.31341 -0.31232 -0.31131 -0.30705 Alpha occ. eigenvalues -- -0.30460 -0.30430 -0.29935 -0.29845 -0.29124 Alpha occ. eigenvalues -- -0.28886 -0.28801 -0.28370 -0.27504 -0.27494 Alpha occ. eigenvalues -- -0.27138 -0.26831 -0.26613 -0.26309 -0.26135 Alpha occ. eigenvalues -- -0.25969 -0.25883 -0.25835 -0.25597 -0.24917 Alpha occ. eigenvalues -- -0.24806 -0.24315 -0.24259 -0.23875 -0.23777 Alpha occ. eigenvalues -- -0.22662 -0.22519 -0.22486 -0.21962 -0.21692 Alpha occ. eigenvalues -- -0.21594 -0.21065 -0.20900 -0.20542 -0.19114 Alpha occ. eigenvalues -- -0.17586 -0.16655 -0.15559 Alpha virt. eigenvalues -- -0.10258 -0.08826 -0.08024 -0.06969 -0.06010 Alpha virt. eigenvalues -- -0.05444 -0.05181 -0.04963 -0.04862 -0.04517 Alpha virt. eigenvalues -- -0.04471 -0.04325 -0.04266 -0.04076 -0.04017 Alpha virt. eigenvalues -- -0.03965 -0.03763 -0.01996 -0.01907 -0.01817 Alpha virt. eigenvalues -- -0.01713 -0.01313 -0.01235 -0.01090 -0.00794 Alpha virt. eigenvalues -- 0.00022 0.00105 0.00628 0.00755 0.01181 Alpha virt. eigenvalues -- 0.01893 0.01966 0.01999 0.02404 0.02672 Alpha virt. eigenvalues -- 0.03301 0.03449 0.04562 0.05238 0.05625 Alpha virt. eigenvalues -- 0.05666 0.06049 0.06120 0.07048 0.07233 Alpha virt. eigenvalues -- 0.07925 0.07955 0.08246 0.08265 0.08300 Alpha virt. eigenvalues -- 0.08317 0.08984 0.09094 0.09189 0.09370 Alpha virt. eigenvalues -- 0.09381 0.09449 0.10009 0.10171 0.10516 Alpha virt. eigenvalues -- 0.10913 0.11457 0.11549 0.11686 0.11942 Alpha virt. eigenvalues -- 0.11988 0.12288 0.12349 0.12459 0.12662 Alpha virt. eigenvalues -- 0.12739 0.12920 0.13109 0.13612 0.13883 Alpha virt. eigenvalues -- 0.13937 0.14220 0.14253 0.14290 0.14389 Alpha virt. eigenvalues -- 0.14735 0.15952 0.17003 0.17180 0.17939 Alpha virt. eigenvalues -- 0.18254 0.18345 0.18349 0.18396 0.19043 Alpha virt. eigenvalues -- 0.19346 0.19642 0.19999 0.20087 0.20430 Alpha virt. eigenvalues -- 0.20593 0.20672 0.21226 0.21533 0.21674 Alpha virt. eigenvalues -- 0.21732 0.22071 0.22416 0.22426 0.22688 Alpha virt. eigenvalues -- 0.22720 0.22771 0.22801 0.23121 0.23341 Alpha virt. eigenvalues -- 0.23370 0.23499 0.23702 0.24127 0.24218 Alpha virt. eigenvalues -- 0.24269 0.24379 0.24401 0.24812 0.24868 Alpha virt. eigenvalues -- 0.25003 0.25108 0.25205 0.25351 0.25668 Alpha virt. eigenvalues -- 0.25760 0.25871 0.25876 0.25987 0.26023 Alpha virt. eigenvalues -- 0.26184 0.26202 0.26274 0.26445 0.26600 Alpha virt. eigenvalues -- 0.26624 0.27774 0.27844 0.28010 0.28250 Alpha virt. eigenvalues -- 0.28409 0.28600 0.28908 0.28986 0.29107 Alpha virt. eigenvalues -- 0.29216 0.29515 0.29621 0.29658 0.29727 Alpha virt. eigenvalues -- 0.29729 0.30198 0.31026 0.31255 0.31727 Alpha virt. eigenvalues -- 0.31757 0.32266 0.32534 0.32633 0.32762 Alpha virt. eigenvalues -- 0.33291 0.33496 0.33627 0.33746 0.33778 Alpha virt. eigenvalues -- 0.33876 0.33972 0.34080 0.34130 0.34198 Alpha virt. eigenvalues -- 0.34281 0.34477 0.34514 0.34807 0.34952 Alpha virt. eigenvalues -- 0.35587 0.35805 0.36347 0.36379 0.36665 Alpha virt. eigenvalues -- 0.37905 0.38019 0.38039 0.38240 0.38372 Alpha virt. eigenvalues -- 0.38609 0.39195 0.39452 0.39591 0.39686 Alpha virt. eigenvalues -- 0.40379 0.40405 0.40589 0.40716 0.40762 Alpha virt. eigenvalues -- 0.40800 0.40976 0.42260 0.42734 0.43235 Alpha virt. eigenvalues -- 0.43306 0.43446 0.43535 0.43931 0.43937 Alpha virt. eigenvalues -- 0.44205 0.44474 0.44610 0.45358 0.45430 Alpha virt. eigenvalues -- 0.45466 0.45566 0.45842 0.45947 0.46458 Alpha virt. eigenvalues -- 0.46589 0.46651 0.46858 0.47002 0.47028 Alpha virt. eigenvalues -- 0.47297 0.47331 0.47425 0.47500 0.47590 Alpha virt. eigenvalues -- 0.47641 0.47828 0.47907 0.48070 0.48304 Alpha virt. eigenvalues -- 0.48435 0.48510 0.48565 0.48647 0.48677 Alpha virt. eigenvalues -- 0.48746 0.48880 0.48962 0.49278 0.49646 Alpha virt. eigenvalues -- 0.49737 0.49812 0.49983 0.50121 0.50598 Alpha virt. eigenvalues -- 0.50845 0.51001 0.51060 0.51367 0.51494 Alpha virt. eigenvalues -- 0.51553 0.51684 0.51887 0.51998 0.52070 Alpha virt. eigenvalues -- 0.52111 0.52157 0.52392 0.52425 0.52624 Alpha virt. eigenvalues -- 0.52747 0.52856 0.52989 0.52999 0.53107 Alpha virt. eigenvalues -- 0.53308 0.53403 0.53528 0.53760 0.53811 Alpha virt. eigenvalues -- 0.53899 0.53968 0.54190 0.54243 0.54296 Alpha virt. eigenvalues -- 0.54324 0.54345 0.54505 0.54547 0.54636 Alpha virt. eigenvalues -- 0.54909 0.54922 0.54979 0.55029 0.55096 Alpha virt. eigenvalues -- 0.55163 0.55369 0.55456 0.55617 0.55818 Alpha virt. eigenvalues -- 0.55891 0.55946 0.55998 0.56028 0.56244 Alpha virt. eigenvalues -- 0.56309 0.56340 0.56360 0.56453 0.56602 Alpha virt. eigenvalues -- 0.56774 0.56985 0.57017 0.57084 0.57100 Alpha virt. eigenvalues -- 0.57223 0.57248 0.57337 0.57404 0.57601 Alpha virt. eigenvalues -- 0.57656 0.57804 0.57827 0.57901 0.57997 Alpha virt. eigenvalues -- 0.58063 0.58238 0.58263 0.58507 0.58552 Alpha virt. eigenvalues -- 0.58754 0.58839 0.58897 0.58910 0.58959 Alpha virt. eigenvalues -- 0.59159 0.59186 0.59293 0.59322 0.59429 Alpha virt. eigenvalues -- 0.59510 0.59609 0.59669 0.59777 0.59869 Alpha virt. eigenvalues -- 0.59888 0.60018 0.60106 0.60182 0.60258 Alpha virt. eigenvalues -- 0.60287 0.60433 0.60457 0.60556 0.60633 Alpha virt. eigenvalues -- 0.60712 0.60795 0.60836 0.61160 0.61211 Alpha virt. eigenvalues -- 0.61302 0.61372 0.61385 0.61441 0.61532 Alpha virt. eigenvalues -- 0.61632 0.61706 0.61741 0.62035 0.62083 Alpha virt. eigenvalues -- 0.62160 0.62270 0.62420 0.62474 0.62634 Alpha virt. eigenvalues -- 0.62767 0.62807 0.62858 0.62873 0.62977 Alpha virt. eigenvalues -- 0.63053 0.63182 0.63209 0.63235 0.63341 Alpha virt. eigenvalues -- 0.63488 0.63610 0.63825 0.63847 0.64036 Alpha virt. eigenvalues -- 0.64218 0.64395 0.64412 0.64563 0.64618 Alpha virt. eigenvalues -- 0.64725 0.64876 0.64880 0.65014 0.65146 Alpha virt. eigenvalues -- 0.65183 0.65235 0.65292 0.65306 0.65455 Alpha virt. eigenvalues -- 0.65550 0.66078 0.66083 0.66155 0.66360 Alpha virt. eigenvalues -- 0.66453 0.66489 0.66677 0.66872 0.66927 Alpha virt. eigenvalues -- 0.67226 0.67282 0.67412 0.67576 0.67638 Alpha virt. eigenvalues -- 0.67663 0.67846 0.68190 0.68216 0.68337 Alpha virt. eigenvalues -- 0.68631 0.68733 0.68863 0.68939 0.69017 Alpha virt. eigenvalues -- 0.69148 0.69309 0.69411 0.69604 0.69718 Alpha virt. eigenvalues -- 0.69979 0.70088 0.70145 0.70310 0.70389 Alpha virt. eigenvalues -- 0.70533 0.70639 0.70732 0.70950 0.71192 Alpha virt. eigenvalues -- 0.71489 0.71545 0.71607 0.71652 0.71771 Alpha virt. eigenvalues -- 0.71866 0.72057 0.72368 0.72444 0.72485 Alpha virt. eigenvalues -- 0.72693 0.73028 0.73826 0.74136 0.74644 Alpha virt. eigenvalues -- 0.74795 0.74929 0.75211 0.75321 0.75521 Alpha virt. eigenvalues -- 0.75630 0.75846 0.76077 0.76350 0.76559 Alpha virt. eigenvalues -- 0.76804 0.76869 0.76988 0.77247 0.77617 Alpha virt. eigenvalues -- 0.77894 0.77933 0.78067 0.78264 0.78407 Alpha virt. eigenvalues -- 0.78563 0.78733 0.78916 0.78991 0.79005 Alpha virt. eigenvalues -- 0.79134 0.79244 0.79264 0.79296 0.79389 Alpha virt. eigenvalues -- 0.79517 0.79699 0.79871 0.80082 0.80331 Alpha virt. eigenvalues -- 0.80499 0.80712 0.80943 0.81115 0.81235 Alpha virt. eigenvalues -- 0.81319 0.81468 0.81726 0.81934 0.82002 Alpha virt. eigenvalues -- 0.82337 0.82426 0.82768 0.82940 0.82971 Alpha virt. eigenvalues -- 0.83163 0.83252 0.83434 0.84076 0.84477 Alpha virt. eigenvalues -- 0.84898 0.85223 0.85409 0.85449 0.85722 Alpha virt. eigenvalues -- 0.85989 0.86152 0.86395 0.87286 0.87628 Alpha virt. eigenvalues -- 0.88054 0.88332 0.88465 0.88646 0.89036 Alpha virt. eigenvalues -- 0.89279 0.89901 0.90162 0.90370 0.90578 Alpha virt. eigenvalues -- 0.90805 0.90853 0.90896 0.91081 0.92046 Alpha virt. eigenvalues -- 0.92161 0.92196 0.92222 0.92609 0.93328 Alpha virt. eigenvalues -- 0.93330 0.94717 0.95281 0.95421 0.95537 Alpha virt. eigenvalues -- 0.95830 0.95987 0.96005 0.96078 0.96234 Alpha virt. eigenvalues -- 0.96303 0.96366 0.96543 0.96645 0.96708 Alpha virt. eigenvalues -- 0.96925 0.97019 0.97102 0.97290 0.97446 Alpha virt. eigenvalues -- 0.97560 0.97698 0.98171 0.98219 0.98496 Alpha virt. eigenvalues -- 0.98572 0.98699 0.98805 0.99040 0.99125 Alpha virt. eigenvalues -- 0.99238 0.99442 0.99669 0.99946 1.00078 Alpha virt. eigenvalues -- 1.00145 1.00192 1.00469 1.00927 1.01100 Alpha virt. eigenvalues -- 1.01463 1.01637 1.01866 1.02159 1.02249 Alpha virt. eigenvalues -- 1.02402 1.02489 1.02529 1.02628 1.03071 Alpha virt. eigenvalues -- 1.03167 1.03352 1.03516 1.03709 1.04229 Alpha virt. eigenvalues -- 1.04363 1.04537 1.04681 1.04729 1.04906 Alpha virt. eigenvalues -- 1.05128 1.05263 1.05528 1.05733 1.06246 Alpha virt. eigenvalues -- 1.06431 1.06630 1.06822 1.07225 1.07255 Alpha virt. eigenvalues -- 1.07504 1.07573 1.07820 1.08054 1.08255 Alpha virt. eigenvalues -- 1.08875 1.09009 1.09073 1.09301 1.09467 Alpha virt. eigenvalues -- 1.09551 1.09800 1.09923 1.10032 1.10566 Alpha virt. eigenvalues -- 1.10981 1.11206 1.11641 1.12060 1.12398 Alpha virt. eigenvalues -- 1.12824 1.12888 1.13039 1.13195 1.13433 Alpha virt. eigenvalues -- 1.13512 1.13641 1.13762 1.13994 1.14066 Alpha virt. eigenvalues -- 1.14201 1.14282 1.14808 1.15269 1.15327 Alpha virt. eigenvalues -- 1.15454 1.15780 1.15936 1.15967 1.16134 Alpha virt. eigenvalues -- 1.16223 1.16419 1.16454 1.16632 1.16676 Alpha virt. eigenvalues -- 1.17016 1.17188 1.17483 1.17581 1.17724 Alpha virt. eigenvalues -- 1.18117 1.18177 1.18301 1.18725 1.19103 Alpha virt. eigenvalues -- 1.19180 1.19253 1.19561 1.19816 1.19869 Alpha virt. eigenvalues -- 1.20015 1.20087 1.20365 1.20485 1.20683 Alpha virt. eigenvalues -- 1.20825 1.21091 1.21312 1.21468 1.21764 Alpha virt. eigenvalues -- 1.22116 1.22676 1.22788 1.22977 1.23263 Alpha virt. eigenvalues -- 1.23756 1.23904 1.24188 1.24557 1.24788 Alpha virt. eigenvalues -- 1.24946 1.25279 1.25334 1.25757 1.25859 Alpha virt. eigenvalues -- 1.26102 1.26288 1.26399 1.26558 1.26740 Alpha virt. eigenvalues -- 1.26778 1.26945 1.27508 1.27691 1.27975 Alpha virt. eigenvalues -- 1.28206 1.28635 1.28941 1.29045 1.29346 Alpha virt. eigenvalues -- 1.29483 1.29859 1.30144 1.30286 1.30785 Alpha virt. eigenvalues -- 1.31354 1.31672 1.31957 1.32245 1.32391 Alpha virt. eigenvalues -- 1.32624 1.32652 1.32918 1.33027 1.33104 Alpha virt. eigenvalues -- 1.33419 1.33943 1.34290 1.34444 1.35158 Alpha virt. eigenvalues -- 1.35331 1.35461 1.35859 1.36205 1.36429 Alpha virt. eigenvalues -- 1.36610 1.37095 1.37188 1.37429 1.37670 Alpha virt. eigenvalues -- 1.37815 1.38237 1.38610 1.38869 1.38938 Alpha virt. eigenvalues -- 1.39106 1.39333 1.39656 1.39879 1.40002 Alpha virt. eigenvalues -- 1.40094 1.40513 1.40632 1.40805 1.40943 Alpha virt. eigenvalues -- 1.41436 1.41776 1.41974 1.42060 1.42369 Alpha virt. eigenvalues -- 1.42604 1.43387 1.43767 1.44329 1.44769 Alpha virt. eigenvalues -- 1.45227 1.45542 1.46311 1.46383 1.46692 Alpha virt. eigenvalues -- 1.46927 1.47353 1.48212 1.48536 1.48596 Alpha virt. eigenvalues -- 1.49105 1.49213 1.49556 1.49795 1.50126 Alpha virt. eigenvalues -- 1.50418 1.50590 1.50644 1.51024 1.51348 Alpha virt. eigenvalues -- 1.51476 1.51833 1.52063 1.52374 1.52451 Alpha virt. eigenvalues -- 1.52705 1.52811 1.53005 1.53055 1.53189 Alpha virt. eigenvalues -- 1.53686 1.54035 1.54364 1.54844 1.55047 Alpha virt. eigenvalues -- 1.55667 1.55887 1.56016 1.56387 1.56705 Alpha virt. eigenvalues -- 1.56925 1.57258 1.57438 1.57875 1.58949 Alpha virt. eigenvalues -- 1.59314 1.59923 1.60396 1.60733 1.60990 Alpha virt. eigenvalues -- 1.61686 1.61872 1.62435 1.62514 1.63233 Alpha virt. eigenvalues -- 1.64007 1.64127 1.64195 1.64416 1.64852 Alpha virt. eigenvalues -- 1.65002 1.65250 1.65475 1.65551 1.66074 Alpha virt. eigenvalues -- 1.66141 1.66595 1.68108 1.68485 1.69232 Alpha virt. eigenvalues -- 1.70873 1.71137 1.71558 1.71894 1.72576 Alpha virt. eigenvalues -- 1.73556 1.74047 1.74289 1.75233 1.75314 Alpha virt. eigenvalues -- 1.76047 1.77143 1.77867 1.78039 1.78605 Alpha virt. eigenvalues -- 1.78906 1.80125 1.81005 1.82457 1.84215 Alpha virt. eigenvalues -- 1.86363 1.86571 1.89923 1.91187 1.91341 Alpha virt. eigenvalues -- 1.93125 1.93466 1.93692 1.94206 1.95737 Alpha virt. eigenvalues -- 1.96272 1.96595 1.98234 2.03330 2.04880 Alpha virt. eigenvalues -- 2.10621 2.16342 2.18330 2.19988 2.46424 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.146900 2 C -0.147974 3 C 0.019495 4 C 0.021903 5 C -0.146977 6 C -0.146064 7 C 0.018551 8 C 0.018629 9 C -0.147854 10 C -0.147159 11 C 0.018697 12 C 0.018015 13 C -0.146724 14 C -0.146670 15 C 0.017993 16 C 0.018269 17 C -0.146887 18 C -0.146571 19 C 0.017270 20 C 0.019096 21 C -0.009330 22 C -0.009395 23 C 0.009301 24 C -0.016155 25 C -0.015690 26 C -0.013430 27 C -0.022482 28 C 0.018286 29 C -0.011024 30 C -0.006920 31 C -0.010134 32 C -0.001691 33 C -0.009226 34 C -0.009173 35 C -0.002879 36 C -0.002889 37 C -0.009574 38 C -0.007713 39 C -0.004012 40 C -0.003930 41 C 0.012669 42 C -0.041638 43 C 0.053557 44 C 0.021754 45 C -0.012614 46 C 0.000188 47 C 0.007820 48 C 0.038700 49 C -0.046383 50 C 0.019520 51 C -0.013191 52 C 0.006223 53 C 0.001078 54 C 0.005016 55 C 0.000218 56 C 0.000848 57 C 0.004397 58 C 0.002375 59 C 0.004195 60 C -0.011910 61 C 0.009684 62 C -0.042572 63 C 0.052075 64 C -0.006947 65 C -0.062513 66 C 0.023555 67 C 0.023688 68 C 0.036901 69 C -0.033740 70 C 0.013687 71 C -0.013724 72 C 0.006166 73 C -0.011258 74 C -0.001381 75 C 0.000130 76 C 0.000784 77 C -0.002870 78 C -0.011701 79 C 0.004034 80 C -0.012788 81 C 0.012745 82 C -0.041276 83 C 0.007409 84 C -0.023674 85 C 0.024907 86 C 0.024906 87 C -0.029769 88 C 0.016971 89 C -0.046931 90 C 0.019543 91 C -0.010231 92 C -0.001794 93 C 0.000972 94 C 0.005064 95 C -0.002869 96 C -0.002895 97 C 0.004452 98 C 0.002224 99 C -0.004185 100 C -0.003490 101 C -0.009920 102 C -0.009391 103 C 0.018913 104 C 0.020449 105 C -0.011580 106 C -0.009007 107 C 0.017322 108 C 0.017545 109 C -0.010648 110 C -0.007328 111 C 0.018920 112 C 0.017795 113 C -0.009215 114 C -0.009249 115 C 0.018063 116 C 0.018288 117 C -0.009671 118 C -0.007596 119 C 0.017047 120 C 0.019327 121 C -0.147212 122 C -0.147988 123 C -0.147626 124 C -0.146605 125 C -0.147734 126 C -0.147467 127 C -0.146445 128 C -0.146692 129 C -0.146938 130 C -0.146339 131 H 0.135701 132 H 0.136058 133 H 0.135231 134 H 0.135205 135 H 0.135618 136 H 0.136012 137 H 0.136719 138 H 0.136767 139 H 0.136835 140 H 0.136721 141 H 0.136465 142 H 0.136371 143 H 0.136494 144 H 0.136463 145 H 0.136276 146 H 0.136433 147 H 0.136879 148 H 0.136910 149 H 0.136954 150 H 0.136878 151 C 0.107733 152 C 0.118552 153 C -0.141840 154 C -0.124347 155 C -0.125888 156 C -0.138755 157 H 0.130364 158 H 0.129251 159 H 0.129693 160 H 0.130972 161 C -0.348825 162 C -0.355158 163 H 0.158971 164 H 0.143473 165 H 0.137595 166 H 0.146012 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010435 2 C -0.011604 3 C 0.019495 4 C 0.021903 5 C -0.010483 6 C -0.009601 7 C 0.018551 8 C 0.018629 9 C -0.011578 10 C -0.010725 11 C 0.018697 12 C 0.018015 13 C -0.009845 14 C -0.009760 15 C 0.017993 16 C 0.018269 17 C -0.009933 18 C -0.009694 19 C 0.017270 20 C 0.019096 21 C -0.009330 22 C -0.009395 23 C 0.009301 24 C -0.016155 25 C -0.015690 26 C -0.013430 27 C -0.022482 28 C 0.018286 29 C -0.011024 30 C -0.006920 31 C -0.010134 32 C -0.001691 33 C -0.009226 34 C -0.009173 35 C -0.002879 36 C -0.002889 37 C -0.009574 38 C -0.007713 39 C -0.004012 40 C -0.003930 41 C 0.012669 42 C -0.041638 43 C 0.053557 44 C 0.021754 45 C -0.012614 46 C 0.000188 47 C 0.007820 48 C 0.038700 49 C -0.046383 50 C 0.019520 51 C -0.013191 52 C 0.006223 53 C 0.001078 54 C 0.005016 55 C 0.000218 56 C 0.000848 57 C 0.004397 58 C 0.002375 59 C 0.004195 60 C -0.011910 61 C 0.009684 62 C -0.042572 63 C 0.052075 64 C -0.006947 65 C -0.062513 66 C 0.023555 67 C 0.023688 68 C 0.036901 69 C -0.033740 70 C 0.013687 71 C -0.013724 72 C 0.006166 73 C -0.011258 74 C -0.001381 75 C 0.000130 76 C 0.000784 77 C -0.002870 78 C -0.011701 79 C 0.004034 80 C -0.012788 81 C 0.012745 82 C -0.041276 83 C 0.007409 84 C -0.023674 85 C 0.024907 86 C 0.024906 87 C -0.029769 88 C 0.016971 89 C -0.046931 90 C 0.019543 91 C -0.010231 92 C -0.001794 93 C 0.000972 94 C 0.005064 95 C -0.002869 96 C -0.002895 97 C 0.004452 98 C 0.002224 99 C -0.004185 100 C -0.003490 101 C -0.009920 102 C -0.009391 103 C 0.018913 104 C 0.020449 105 C -0.011580 106 C -0.009007 107 C 0.017322 108 C 0.017545 109 C -0.010648 110 C -0.007328 111 C 0.018920 112 C 0.017795 113 C -0.009215 114 C -0.009249 115 C 0.018063 116 C 0.018288 117 C -0.009671 118 C -0.007596 119 C 0.017047 120 C 0.019327 121 C -0.011153 122 C -0.012288 123 C -0.012395 124 C -0.011400 125 C -0.012116 126 C -0.011456 127 C -0.009727 128 C -0.009925 129 C -0.010103 130 C -0.009618 151 C 0.107733 152 C 0.118552 153 C -0.011476 154 C 0.004903 155 C 0.003805 156 C -0.007783 161 C -0.046381 162 C -0.071551 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.589057 2 C -0.625908 3 C -0.042460 4 C 0.020829 5 C -0.612450 6 C -0.622962 7 C 0.018648 8 C -0.045526 9 C -0.623735 10 C -0.588883 11 C 0.005929 12 C -0.019989 13 C -0.633383 14 C -0.599719 15 C 0.018135 16 C 0.018189 17 C -0.600017 18 C -0.632604 19 C -0.015697 20 C 0.006170 21 C -0.317983 22 C -0.300549 23 C -0.207284 24 C -0.116844 25 C -0.319052 26 C -0.344589 27 C -0.091055 28 C -0.223158 29 C -0.298304 30 C -0.327331 31 C -0.129594 32 C -0.120517 33 C -0.269418 34 C -0.286959 35 C -0.109588 36 C -0.108948 37 C -0.288029 38 C -0.272603 39 C -0.119093 40 C -0.131688 41 C -0.107770 42 C -0.169476 43 C -0.263114 44 C 0.101429 45 C -0.248769 46 C -0.050684 47 C -0.244284 48 C -0.271293 49 C -0.088971 50 C -0.111031 51 C -0.158704 52 C -0.182337 53 C -0.050533 54 C -0.064098 55 C -0.150517 56 C -0.150086 57 C -0.067036 58 C -0.053099 59 C -0.182867 60 C -0.180040 61 C -0.130749 62 C -0.054082 63 C -0.266075 64 C 0.012228 65 C -0.194274 66 C 0.019616 67 C -0.186239 68 C -0.265552 69 C -0.143933 70 C -0.179087 71 C -0.154188 72 C -0.179794 73 C -0.143047 74 C -0.139054 75 C -0.146426 76 C -0.145553 77 C -0.139304 78 C -0.146073 79 C -0.181934 80 C -0.177248 81 C -0.114851 82 C -0.174947 83 C -0.203343 84 C -0.154147 85 C -0.156762 86 C -0.029457 87 C -0.124041 88 C -0.223364 89 C -0.093889 90 C -0.116314 91 C -0.131882 92 C -0.122253 93 C -0.054340 94 C -0.068383 95 C -0.110929 96 C -0.110380 97 C -0.071329 98 C -0.057235 99 C -0.120174 100 C -0.132316 101 C -0.313776 102 C -0.297577 103 C -0.048060 104 C 0.017800 105 C -0.307752 106 C -0.330311 107 C 0.014463 108 C -0.047468 109 C -0.295957 110 C -0.323217 111 C 0.002382 112 C -0.024479 113 C -0.265421 114 C -0.283380 115 C 0.013558 116 C 0.013093 117 C -0.284167 118 C -0.269227 119 C -0.019760 120 C 0.001476 121 C -0.584440 122 C -0.621718 123 C -0.607739 124 C -0.620035 125 C -0.621278 126 C -0.586063 127 C -0.629553 128 C -0.595490 129 C -0.595764 130 C -0.628538 131 H 1.343646 132 H 1.406502 133 H 1.364234 134 H 1.362762 135 H 1.343573 136 H 1.405457 137 H 1.366162 138 H 1.412427 139 H 1.411976 140 H 1.368663 141 H 1.433152 142 H 1.371147 143 H 1.393990 144 H 1.392252 145 H 1.370829 146 H 1.432406 147 H 1.392190 148 H 1.438512 149 H 1.437985 150 H 1.394322 151 C -0.318310 152 C -0.152640 153 C -0.855012 154 C -0.255561 155 C -0.195099 156 C -0.811070 157 H 0.606122 158 H 1.135639 159 H 1.054313 160 H 0.419815 161 C -1.300637 162 C -0.840878 163 H 0.314093 164 H 0.423097 165 H 0.559128 166 H 0.064667 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.844095 2 C 0.745239 3 C -0.042460 4 C 0.020829 5 C 0.781540 6 C 0.769290 7 C 0.018648 8 C -0.045526 9 C 0.747094 10 C 0.843524 11 C 0.005929 12 C -0.019989 13 C 0.758807 14 C 0.838793 15 C 0.018135 16 C 0.018189 17 C 0.837968 18 C 0.761718 19 C -0.015697 20 C 0.006170 21 C -0.317983 22 C -0.300549 23 C -0.207284 24 C -0.116844 25 C -0.319052 26 C -0.344589 27 C -0.091055 28 C -0.223158 29 C -0.298304 30 C -0.327331 31 C -0.129594 32 C -0.120517 33 C -0.269418 34 C -0.286959 35 C -0.109588 36 C -0.108948 37 C -0.288029 38 C -0.272603 39 C -0.119093 40 C -0.131688 41 C -0.107770 42 C -0.169476 43 C -0.263114 44 C 0.101429 45 C -0.248769 46 C -0.050684 47 C -0.244284 48 C -0.271293 49 C -0.088971 50 C -0.111031 51 C -0.158704 52 C -0.182337 53 C -0.050533 54 C -0.064098 55 C -0.150517 56 C -0.150086 57 C -0.067036 58 C -0.053099 59 C -0.182867 60 C -0.180040 61 C -0.130749 62 C -0.054082 63 C -0.266075 64 C 0.012228 65 C -0.194274 66 C 0.019616 67 C -0.186239 68 C -0.265552 69 C -0.143933 70 C -0.179087 71 C -0.154188 72 C -0.179794 73 C -0.143047 74 C -0.139054 75 C -0.146426 76 C -0.145553 77 C -0.139304 78 C -0.146073 79 C -0.181934 80 C -0.177248 81 C -0.114851 82 C -0.174947 83 C -0.203343 84 C -0.154147 85 C -0.156762 86 C -0.029457 87 C -0.124041 88 C -0.223364 89 C -0.093889 90 C -0.116314 91 C -0.131882 92 C -0.122253 93 C -0.054340 94 C -0.068383 95 C -0.110929 96 C -0.110380 97 C -0.071329 98 C -0.057235 99 C -0.120174 100 C -0.132316 101 C -0.313776 102 C -0.297577 103 C -0.048060 104 C 0.017800 105 C -0.307752 106 C -0.330311 107 C 0.014463 108 C -0.047468 109 C -0.295957 110 C -0.323217 111 C 0.002382 112 C -0.024479 113 C -0.265421 114 C -0.283380 115 C 0.013558 116 C 0.013093 117 C -0.284167 118 C -0.269227 119 C -0.019760 120 C 0.001476 121 C 0.822063 122 C 0.721928 123 C 0.756495 124 C 0.742727 125 C 0.722295 126 C 0.819394 127 C 0.736608 128 C 0.816936 129 C 0.816211 130 C 0.740125 131 H 0.000000 132 H 0.000000 133 H 0.000000 134 H 0.000000 135 H 0.000000 136 H 0.000000 137 H 0.000000 138 H 0.000000 139 H 0.000000 140 H 0.000000 141 H 0.000000 142 H 0.000000 143 H 0.000000 144 H 0.000000 145 H 0.000000 146 H 0.000000 147 H 0.000000 148 H 0.000000 149 H 0.000000 150 H 0.000000 151 C -0.318310 152 C -0.152640 153 C -0.248890 154 C 0.880078 155 C 0.859214 156 C -0.391255 157 H 0.000000 158 H 0.000000 159 H 0.000000 160 H 0.000000 161 C -0.563446 162 C -0.217083 163 H 0.000000 164 H 0.000000 165 H 0.000000 166 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 109234.1778 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5680 Y= 2.1555 Z= -0.0131 Tot= 2.2292 Quadrupole moment (field-independent basis, Debye-Ang): XX= -623.1631 YY= -761.1856 ZZ= -769.2272 XY= -1.1150 XZ= -0.0308 YZ= 0.0673 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 94.6955 YY= -43.3270 ZZ= -51.3686 XY= -1.1150 XZ= -0.0308 YZ= 0.0673 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -24.4617 YYY= 98.7111 ZZZ= 2.2022 XYY= 63.4658 XXY= -14.4974 XXZ= -0.8275 XZZ= 14.2037 YZZ= 52.1248 YYZ= 3.5542 XYZ= 0.1103 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -81133.5762 YYYY= -38843.3522 ZZZZ= -26862.0538 XXXY= -361.6157 XXXZ= 1.9248 YYYX= 206.4018 YYYZ= 45.5247 ZZZX= 1.2551 ZZZY= 13.4411 XXYY= -21139.7500 XXZZ= -19526.2186 YYZZ= -10741.4204 XXYZ= 2.0382 YYXZ= 7.5168 ZZXY= 26.7444 N-N= 3.139264150826D+04 E-N=-7.502084040307D+04 KE= 5.248930266626D+03 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability:6436.163 -37.3513123.124 -8.791 9.1672778.264 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.024857069 RMS 0.006300896 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) There are 396 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 396 basis functions, 744 primitive gaussians, 396 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1963.5421800985 Hartrees. NAtoms= 166 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 396 RedAO= T NBF= 396 NBsUse= 396 1.00D-06 NBFU= 396 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=3121628471. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -925.164347468 A.U. after 17 cycles Convg = 0.6306D-08 -V/T = 2.0099 Range of M.O.s used for correlation: 1 396 NBasis= 396 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 396 NOA= 81 NOB= 81 NVA= 315 NVB= 315 **** Warning!!: The smallest alpha delta epsilon is 0.92851453D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 43 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=00000000000000000000000100100000000000000111111110 IDoAtm=00000000001111111111000000000001011110100000000000 IDoAtm=00000000000000000000000000000000000000000000000000 IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3090326978. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=5. 123 vectors produced by pass 0 Test12= 2.55D-10 1.00D-07 XBig12= 1.89D-01 1.69D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 2.55D-10 1.00D-07 XBig12= 3.54D-02 4.25D-02. 123 vectors produced by pass 2 Test12= 2.55D-10 1.00D-07 XBig12= 2.59D-04 2.16D-03. 123 vectors produced by pass 3 Test12= 2.55D-10 1.00D-07 XBig12= 7.72D-07 9.17D-05. 92 vectors produced by pass 4 Test12= 2.55D-10 1.00D-07 XBig12= 1.04D-09 3.13D-06. 1 vectors produced by pass 5 Test12= 2.55D-10 1.00D-07 XBig12= 1.19D-12 1.02D-07. Inverted reduced A of dimension 585 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.22112 -10.20931 -10.20165 -10.20148 -10.20073 Alpha occ. eigenvalues -- -10.20025 -10.19199 -10.19092 -10.19079 -10.18978 Alpha occ. eigenvalues -- -10.18971 -10.18956 -10.18941 -10.18915 -10.18867 Alpha occ. eigenvalues -- -10.18760 -10.18724 -10.18689 -10.18677 -10.18605 Alpha occ. eigenvalues -- -10.18555 -10.18523 -10.18447 -10.18053 -0.87825 Alpha occ. eigenvalues -- -0.85062 -0.82551 -0.82034 -0.77688 -0.76845 Alpha occ. eigenvalues -- -0.76110 -0.75967 -0.73524 -0.72042 -0.68791 Alpha occ. eigenvalues -- -0.68552 -0.64647 -0.62903 -0.62202 -0.61143 Alpha occ. eigenvalues -- -0.59830 -0.58553 -0.55923 -0.54997 -0.51690 Alpha occ. eigenvalues -- -0.51410 -0.49929 -0.49645 -0.48305 -0.47407 Alpha occ. eigenvalues -- -0.46925 -0.45506 -0.43917 -0.42456 -0.41982 Alpha occ. eigenvalues -- -0.41895 -0.41372 -0.41198 -0.40874 -0.40632 Alpha occ. eigenvalues -- -0.39271 -0.38912 -0.38623 -0.38253 -0.37622 Alpha occ. eigenvalues -- -0.35894 -0.35426 -0.34250 -0.33014 -0.32578 Alpha occ. eigenvalues -- -0.32285 -0.31776 -0.31691 -0.28955 -0.27345 Alpha occ. eigenvalues -- -0.25949 -0.25903 -0.23690 -0.21333 -0.17549 Alpha occ. eigenvalues -- -0.16353 Alpha virt. eigenvalues -- -0.07068 -0.06361 -0.02186 -0.01357 0.00789 Alpha virt. eigenvalues -- 0.02498 0.03748 0.06218 0.06567 0.09100 Alpha virt. eigenvalues -- 0.10406 0.11529 0.12472 0.12933 0.13258 Alpha virt. eigenvalues -- 0.13658 0.14413 0.15315 0.16662 0.16863 Alpha virt. eigenvalues -- 0.17203 0.17503 0.17582 0.18177 0.18504 Alpha virt. eigenvalues -- 0.20187 0.20967 0.21998 0.22463 0.23451 Alpha virt. eigenvalues -- 0.23735 0.24366 0.25874 0.26252 0.26469 Alpha virt. eigenvalues -- 0.27306 0.29464 0.30570 0.31139 0.32350 Alpha virt. eigenvalues -- 0.32517 0.32983 0.33984 0.34520 0.34858 Alpha virt. eigenvalues -- 0.35992 0.38294 0.41071 0.43362 0.44227 Alpha virt. eigenvalues -- 0.45747 0.46474 0.47320 0.48488 0.48906 Alpha virt. eigenvalues -- 0.49124 0.50466 0.50762 0.51220 0.51634 Alpha virt. eigenvalues -- 0.52105 0.53481 0.54346 0.54443 0.55495 Alpha virt. eigenvalues -- 0.55973 0.56158 0.57133 0.58185 0.58226 Alpha virt. eigenvalues -- 0.58678 0.59137 0.59347 0.59567 0.59703 Alpha virt. eigenvalues -- 0.60016 0.61156 0.61367 0.61604 0.61699 Alpha virt. eigenvalues -- 0.62162 0.62629 0.63256 0.64049 0.64844 Alpha virt. eigenvalues -- 0.65420 0.65633 0.65834 0.66867 0.67810 Alpha virt. eigenvalues -- 0.68075 0.68672 0.69346 0.70650 0.71682 Alpha virt. eigenvalues -- 0.72636 0.74097 0.77872 0.78858 0.80668 Alpha virt. eigenvalues -- 0.82072 0.82942 0.83361 0.83786 0.84616 Alpha virt. eigenvalues -- 0.84787 0.85356 0.86578 0.86751 0.86931 Alpha virt. eigenvalues -- 0.87706 0.88169 0.89095 0.89388 0.89565 Alpha virt. eigenvalues -- 0.90082 0.90214 0.90943 0.91350 0.92302 Alpha virt. eigenvalues -- 0.92480 0.92750 0.92981 0.93997 0.94318 Alpha virt. eigenvalues -- 0.94766 0.95678 0.96154 0.97262 0.98665 Alpha virt. eigenvalues -- 0.99399 1.00179 1.00432 1.01180 1.01726 Alpha virt. eigenvalues -- 1.02591 1.03748 1.05462 1.05717 1.06491 Alpha virt. eigenvalues -- 1.08440 1.10017 1.11092 1.12539 1.14911 Alpha virt. eigenvalues -- 1.15886 1.16884 1.18432 1.19756 1.20947 Alpha virt. eigenvalues -- 1.21320 1.23904 1.24984 1.25637 1.25863 Alpha virt. eigenvalues -- 1.28539 1.28849 1.30296 1.31671 1.33835 Alpha virt. eigenvalues -- 1.34786 1.34870 1.36226 1.37792 1.39363 Alpha virt. eigenvalues -- 1.40018 1.41624 1.43433 1.43619 1.45213 Alpha virt. eigenvalues -- 1.45755 1.46512 1.46895 1.48867 1.50270 Alpha virt. eigenvalues -- 1.51849 1.53291 1.54090 1.54927 1.56254 Alpha virt. eigenvalues -- 1.58360 1.59066 1.61581 1.63390 1.65456 Alpha virt. eigenvalues -- 1.66840 1.69150 1.71308 1.72504 1.74676 Alpha virt. eigenvalues -- 1.75796 1.78647 1.79357 1.80641 1.82339 Alpha virt. eigenvalues -- 1.83128 1.84148 1.85619 1.87784 1.88884 Alpha virt. eigenvalues -- 1.89345 1.90354 1.91228 1.91439 1.92533 Alpha virt. eigenvalues -- 1.93606 1.94739 1.96207 1.96720 1.97808 Alpha virt. eigenvalues -- 1.98071 1.98585 1.99820 2.00635 2.02496 Alpha virt. eigenvalues -- 2.03868 2.04650 2.05505 2.06070 2.08241 Alpha virt. eigenvalues -- 2.09042 2.09899 2.11418 2.13100 2.14291 Alpha virt. eigenvalues -- 2.15163 2.15947 2.17154 2.19070 2.20771 Alpha virt. eigenvalues -- 2.22221 2.22874 2.23559 2.23764 2.25149 Alpha virt. eigenvalues -- 2.26018 2.26654 2.27145 2.27452 2.28888 Alpha virt. eigenvalues -- 2.32030 2.32772 2.34065 2.36394 2.36717 Alpha virt. eigenvalues -- 2.37869 2.38456 2.39776 2.41372 2.42272 Alpha virt. eigenvalues -- 2.43437 2.47820 2.49813 2.50154 2.52384 Alpha virt. eigenvalues -- 2.52942 2.55395 2.57337 2.58683 2.60589 Alpha virt. eigenvalues -- 2.61431 2.61963 2.64147 2.64969 2.65367 Alpha virt. eigenvalues -- 2.67793 2.68459 2.70194 2.70274 2.71025 Alpha virt. eigenvalues -- 2.73328 2.74135 2.77569 2.78714 2.78978 Alpha virt. eigenvalues -- 2.80319 2.81019 2.81744 2.82981 2.84768 Alpha virt. eigenvalues -- 2.89407 2.93661 2.95032 2.99922 3.03259 Alpha virt. eigenvalues -- 3.10838 3.16485 3.17507 3.31524 3.34754 Alpha virt. eigenvalues -- 3.40060 4.04247 4.07437 4.08145 4.10771 Alpha virt. eigenvalues -- 4.12878 4.14599 4.16466 4.17204 4.17558 Alpha virt. eigenvalues -- 4.24385 4.25822 4.33001 4.35189 4.37653 Alpha virt. eigenvalues -- 4.41308 4.42142 4.42996 4.44150 4.50359 Alpha virt. eigenvalues -- 4.58709 4.63024 4.65384 4.76968 4.88824 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 C 0.000000 22 C 0.000000 23 C 0.000000 24 H 0.135326 25 C 0.000000 26 C 0.000000 27 H 0.134054 28 C 0.000000 29 C 0.000000 30 C 0.000000 31 C 0.000000 32 C 0.000000 33 C 0.000000 34 C 0.000000 35 C 0.000000 36 C 0.000000 37 C 0.000000 38 C 0.000000 39 C 0.000000 40 C 0.000000 41 C 0.000000 42 H 0.128491 43 C -0.184375 44 C 0.166441 45 C -0.217183 46 C -0.223976 47 C 0.139373 48 C -0.192874 49 H 0.128925 50 C 0.000000 51 C 0.000000 52 C 0.000000 53 C 0.000000 54 C 0.000000 55 C 0.000000 56 C 0.000000 57 C 0.000000 58 C 0.000000 59 C 0.000000 60 C 0.000000 61 H 0.144254 62 C -0.152908 63 C -0.182954 64 C 0.150814 65 C -0.130301 66 C 0.027355 67 C 0.151334 68 C -0.193709 69 C -0.141363 70 H 0.144162 71 C 0.000000 72 C 0.000000 73 C 0.000000 74 C 0.000000 75 C 0.000000 76 C 0.000000 77 C 0.000000 78 C 0.000000 79 C 0.000000 80 C 0.000000 81 C 0.000000 82 H 0.128661 83 C 0.000000 84 H 0.133229 85 C -0.193661 86 C -0.205823 87 H 0.132461 88 C 0.000000 89 H 0.129045 90 C 0.000000 91 C 0.000000 92 C 0.000000 93 C 0.000000 94 C 0.000000 95 C 0.000000 96 C 0.000000 97 C 0.000000 98 C 0.000000 99 C 0.000000 100 C 0.000000 101 C 0.000000 102 C 0.000000 103 C 0.000000 104 C 0.000000 105 C 0.000000 106 C 0.000000 107 C 0.000000 108 C 0.000000 109 C 0.000000 110 C 0.000000 111 C 0.000000 112 C 0.000000 113 C 0.000000 114 C 0.000000 115 C 0.000000 116 C 0.000000 117 C 0.000000 118 C 0.000000 119 C 0.000000 120 C 0.000000 121 C 0.000000 122 C 0.000000 123 C 0.000000 124 C 0.000000 125 C 0.000000 126 C 0.000000 127 C 0.000000 128 C 0.000000 129 C 0.000000 130 C 0.000000 131 H 0.000000 132 H 0.000000 133 H 0.000000 134 H 0.000000 135 H 0.000000 136 H 0.000000 137 H 0.000000 138 H 0.000000 139 H 0.000000 140 H 0.000000 141 H 0.000000 142 H 0.000000 143 H 0.000000 144 H 0.000000 145 H 0.000000 146 H 0.000000 147 H 0.000000 148 H 0.000000 149 H 0.000000 150 H 0.000000 151 C 0.165994 152 C 0.194268 153 C -0.172831 154 C -0.131279 155 C -0.135745 156 C -0.164983 157 H 0.127770 158 H 0.127582 159 H 0.127267 160 H 0.127779 161 C -0.429304 162 C -0.436202 163 H 0.174022 164 H 0.159400 165 H 0.149569 166 H 0.161894 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 C 0.000000 22 C 0.000000 23 C 0.000000 25 C 0.000000 26 C 0.000000 28 C 0.000000 29 C 0.000000 30 C 0.000000 31 C 0.000000 32 C 0.000000 33 C 0.000000 34 C 0.000000 35 C 0.000000 36 C 0.000000 37 C 0.000000 38 C 0.000000 39 C 0.000000 40 C 0.000000 41 C 0.000000 43 C -0.055885 44 C 0.166441 45 C -0.081857 46 C -0.089923 47 C 0.139373 48 C -0.063950 50 C 0.000000 51 C 0.000000 52 C 0.000000 53 C 0.000000 54 C 0.000000 55 C 0.000000 56 C 0.000000 57 C 0.000000 58 C 0.000000 59 C 0.000000 60 C 0.000000 62 C -0.008654 63 C -0.054293 64 C 0.150814 65 C -0.130301 66 C 0.027355 67 C 0.151334 68 C -0.064664 69 C 0.002799 71 C 0.000000 72 C 0.000000 73 C 0.000000 74 C 0.000000 75 C 0.000000 76 C 0.000000 77 C 0.000000 78 C 0.000000 79 C 0.000000 80 C 0.000000 81 C 0.000000 83 C 0.000000 85 C -0.060431 86 C -0.073362 88 C 0.000000 90 C 0.000000 91 C 0.000000 92 C 0.000000 93 C 0.000000 94 C 0.000000 95 C 0.000000 96 C 0.000000 97 C 0.000000 98 C 0.000000 99 C 0.000000 100 C 0.000000 101 C 0.000000 102 C 0.000000 103 C 0.000000 104 C 0.000000 105 C 0.000000 106 C 0.000000 107 C 0.000000 108 C 0.000000 109 C 0.000000 110 C 0.000000 111 C 0.000000 112 C 0.000000 113 C 0.000000 114 C 0.000000 115 C 0.000000 116 C 0.000000 117 C 0.000000 118 C 0.000000 119 C 0.000000 120 C 0.000000 121 C 0.000000 122 C 0.000000 123 C 0.000000 124 C 0.000000 125 C 0.000000 126 C 0.000000 127 C 0.000000 128 C 0.000000 129 C 0.000000 130 C 0.000000 151 C 0.165994 152 C 0.194268 153 C -0.045061 154 C -0.003697 155 C -0.008478 156 C -0.037204 161 C -0.095881 162 C -0.124739 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 C 0.000000 22 C 0.000000 23 C 0.000000 24 H 0.546777 25 C 0.000000 26 C 0.000000 27 H 0.550075 28 C 0.000000 29 C 0.000000 30 C 0.000000 31 C 0.000000 32 C 0.000000 33 C 0.000000 34 C 0.000000 35 C 0.000000 36 C 0.000000 37 C 0.000000 38 C 0.000000 39 C 0.000000 40 C 0.000000 41 C 0.000000 42 H 0.420010 43 C -0.309720 44 C -0.099674 45 C -0.308544 46 C -0.195728 47 C -0.333626 48 C -0.266508 49 H 0.427421 50 C 0.000000 51 C 0.000000 52 C 0.000000 53 C 0.000000 54 C 0.000000 55 C 0.000000 56 C 0.000000 57 C 0.000000 58 C 0.000000 59 C 0.000000 60 C 0.000000 61 H 0.177499 62 C -0.308630 63 C -0.322314 64 C -0.179547 65 C -0.185171 66 C -0.095627 67 C -0.313429 68 C -0.272830 69 C -0.353281 70 H 0.169940 71 C 0.000000 72 C 0.000000 73 C 0.000000 74 C 0.000000 75 C 0.000000 76 C 0.000000 77 C 0.000000 78 C 0.000000 79 C 0.000000 80 C 0.000000 81 C 0.000000 82 H 0.397644 83 C 0.000000 84 H 0.520596 85 C -0.261609 86 C -0.191425 87 H 0.523937 88 C 0.000000 89 H 0.404529 90 C 0.000000 91 C 0.000000 92 C 0.000000 93 C 0.000000 94 C 0.000000 95 C 0.000000 96 C 0.000000 97 C 0.000000 98 C 0.000000 99 C 0.000000 100 C 0.000000 101 C 0.000000 102 C 0.000000 103 C 0.000000 104 C 0.000000 105 C 0.000000 106 C 0.000000 107 C 0.000000 108 C 0.000000 109 C 0.000000 110 C 0.000000 111 C 0.000000 112 C 0.000000 113 C 0.000000 114 C 0.000000 115 C 0.000000 116 C 0.000000 117 C 0.000000 118 C 0.000000 119 C 0.000000 120 C 0.000000 121 C 0.000000 122 C 0.000000 123 C 0.000000 124 C 0.000000 125 C 0.000000 126 C 0.000000 127 C 0.000000 128 C 0.000000 129 C 0.000000 130 C 0.000000 131 H 0.000000 132 H 0.000000 133 H 0.000000 134 H 0.000000 135 H 0.000000 136 H 0.000000 137 H 0.000000 138 H 0.000000 139 H 0.000000 140 H 0.000000 141 H 0.000000 142 H 0.000000 143 H 0.000000 144 H 0.000000 145 H 0.000000 146 H 0.000000 147 H 0.000000 148 H 0.000000 149 H 0.000000 150 H 0.000000 151 C -0.389840 152 C -0.218524 153 C -0.813406 154 C -0.156267 155 C -0.105231 156 C -0.813522 157 H 0.602760 158 H 1.106383 159 H 1.027560 160 H 0.423124 161 C -1.325965 162 C -0.880158 163 H 0.328936 164 H 0.431608 165 H 0.572116 166 H 0.069659 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 C 0.000000 22 C 0.000000 23 C 0.000000 24 H 0.000000 25 C 0.000000 26 C 0.000000 27 H 0.000000 28 C 0.000000 29 C 0.000000 30 C 0.000000 31 C 0.000000 32 C 0.000000 33 C 0.000000 34 C 0.000000 35 C 0.000000 36 C 0.000000 37 C 0.000000 38 C 0.000000 39 C 0.000000 40 C 0.000000 41 C 0.000000 42 H 0.000000 43 C 0.110290 44 C -0.099674 45 C 0.238233 46 C 0.354347 47 C -0.333626 48 C 0.160913 49 H 0.000000 50 C 0.000000 51 C 0.000000 52 C 0.000000 53 C 0.000000 54 C 0.000000 55 C 0.000000 56 C 0.000000 57 C 0.000000 58 C 0.000000 59 C 0.000000 60 C 0.000000 61 H 0.000000 62 C -0.131131 63 C 0.075330 64 C -0.179547 65 C -0.185171 66 C -0.095627 67 C -0.313429 68 C 0.131699 69 C -0.183341 70 H 0.000000 71 C 0.000000 72 C 0.000000 73 C 0.000000 74 C 0.000000 75 C 0.000000 76 C 0.000000 77 C 0.000000 78 C 0.000000 79 C 0.000000 80 C 0.000000 81 C 0.000000 82 H 0.000000 83 C 0.000000 84 H 0.000000 85 C 0.258987 86 C 0.332512 87 H 0.000000 88 C 0.000000 89 H 0.000000 90 C 0.000000 91 C 0.000000 92 C 0.000000 93 C 0.000000 94 C 0.000000 95 C 0.000000 96 C 0.000000 97 C 0.000000 98 C 0.000000 99 C 0.000000 100 C 0.000000 101 C 0.000000 102 C 0.000000 103 C 0.000000 104 C 0.000000 105 C 0.000000 106 C 0.000000 107 C 0.000000 108 C 0.000000 109 C 0.000000 110 C 0.000000 111 C 0.000000 112 C 0.000000 113 C 0.000000 114 C 0.000000 115 C 0.000000 116 C 0.000000 117 C 0.000000 118 C 0.000000 119 C 0.000000 120 C 0.000000 121 C 0.000000 122 C 0.000000 123 C 0.000000 124 C 0.000000 125 C 0.000000 126 C 0.000000 127 C 0.000000 128 C 0.000000 129 C 0.000000 130 C 0.000000 131 H 0.000000 132 H 0.000000 133 H 0.000000 134 H 0.000000 135 H 0.000000 136 H 0.000000 137 H 0.000000 138 H 0.000000 139 H 0.000000 140 H 0.000000 141 H 0.000000 142 H 0.000000 143 H 0.000000 144 H 0.000000 145 H 0.000000 146 H 0.000000 147 H 0.000000 148 H 0.000000 149 H 0.000000 150 H 0.000000 151 C -0.389840 152 C -0.218524 153 C -0.210646 154 C 0.950116 155 C 0.922329 156 C -0.390398 157 H 0.000000 158 H 0.000000 159 H 0.000000 160 H 0.000000 161 C -0.565420 162 C -0.238383 163 H 0.000000 164 H 0.000000 165 H 0.000000 166 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 13919.8841 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3602 Y= -1.3979 Z= -0.0488 Tot= 1.4444 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.7182 YY= -145.5630 ZZ= -135.8888 XY= 3.3707 XZ= -0.1050 YZ= 0.0151 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.3385 YY= -10.5064 ZZ= -0.8321 XY= 3.3707 XZ= -0.1050 YZ= 0.0151 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -233.4893 YYY= -1589.5110 ZZZ= 20.7613 XYY= -56.3813 XXY= -458.3079 XXZ= 4.3765 XZZ= -77.2591 YZZ= -505.1857 YYZ= 8.4174 XYZ= 0.3257 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2727.6591 YYYY= -14874.5396 ZZZZ= -2629.6452 XXXY= -1425.8719 XXXZ= 6.6313 YYYX= -1402.3894 YYYZ= 46.4482 ZZZX= 10.7501 ZZZY= 22.3880 XXYY= -2602.3130 XXZZ= -850.1642 YYZZ= -2698.4405 XXYZ= 0.9511 YYXZ= 12.7622 ZZXY= -477.6788 N-N= 1.963542180099D+03 E-N=-6.069055285566D+03 KE= 9.160708905968D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 654.156 100.613 434.509 3.727 70.256 804.002 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.101628380 RMS 0.016926676 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: generating point 1 -- low level on model system. Standard basis: 6-31G (6D, 7F) There are 252 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 252 basis functions, 600 primitive gaussians, 252 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1963.5421800985 Hartrees. NAtoms= 166 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 252 RedAO= T NBF= 252 NBsUse= 252 1.00D-06 NBFU= 252 Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=516786059. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -924.954784123 A.U. after 17 cycles Convg = 0.7391D-08 -V/T = 2.0055 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 252 NOA= 81 NOB= 81 NVA= 171 NVB= 171 **** Warning!!: The largest alpha MO coefficient is 0.12468120D+02 **** Warning!!: The smallest alpha delta epsilon is 0.93999694D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 43 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=00000000000000000000000100100000000000000111111110 IDoAtm=00000000001111111111000000000001011110100000000000 IDoAtm=00000000000000000000000000000000000000000000000000 IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=508934982. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=5. 123 vectors produced by pass 0 Test12= 1.39D-10 1.00D-07 XBig12= 1.82D-01 1.60D-01. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.39D-10 1.00D-07 XBig12= 3.51D-02 3.98D-02. 123 vectors produced by pass 2 Test12= 1.39D-10 1.00D-07 XBig12= 1.35D-04 1.76D-03. 123 vectors produced by pass 3 Test12= 1.39D-10 1.00D-07 XBig12= 2.83D-07 5.97D-05. 75 vectors produced by pass 4 Test12= 1.39D-10 1.00D-07 XBig12= 2.91D-10 1.82D-06. Inverted reduced A of dimension 567 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.22077 -10.20778 -10.20054 -10.20025 -10.19949 Alpha occ. eigenvalues -- -10.19888 -10.18954 -10.18848 -10.18843 -10.18739 Alpha occ. eigenvalues -- -10.18727 -10.18721 -10.18655 -10.18603 -10.18528 Alpha occ. eigenvalues -- -10.18506 -10.18501 -10.18469 -10.18428 -10.18215 Alpha occ. eigenvalues -- -10.18167 -10.18143 -10.18077 -10.17487 -0.88515 Alpha occ. eigenvalues -- -0.85587 -0.83170 -0.82726 -0.78186 -0.77361 Alpha occ. eigenvalues -- -0.76713 -0.76424 -0.74105 -0.72568 -0.69293 Alpha occ. eigenvalues -- -0.68951 -0.64949 -0.63415 -0.62792 -0.61679 Alpha occ. eigenvalues -- -0.60354 -0.58866 -0.56204 -0.55370 -0.52063 Alpha occ. eigenvalues -- -0.51920 -0.50429 -0.49996 -0.48918 -0.47843 Alpha occ. eigenvalues -- -0.47388 -0.45592 -0.44312 -0.43099 -0.42463 Alpha occ. eigenvalues -- -0.42284 -0.41759 -0.41642 -0.41285 -0.41152 Alpha occ. eigenvalues -- -0.39451 -0.39353 -0.38882 -0.38652 -0.38039 Alpha occ. eigenvalues -- -0.36171 -0.35858 -0.34431 -0.33181 -0.32829 Alpha occ. eigenvalues -- -0.32564 -0.32041 -0.31965 -0.29131 -0.27489 Alpha occ. eigenvalues -- -0.26186 -0.26140 -0.23834 -0.21544 -0.17701 Alpha occ. eigenvalues -- -0.16358 Alpha virt. eigenvalues -- -0.06959 -0.06406 -0.02085 -0.01153 0.01003 Alpha virt. eigenvalues -- 0.02614 0.03903 0.06382 0.06684 0.09239 Alpha virt. eigenvalues -- 0.10531 0.11636 0.12457 0.12962 0.13272 Alpha virt. eigenvalues -- 0.13520 0.14412 0.15309 0.16756 0.16862 Alpha virt. eigenvalues -- 0.17203 0.17591 0.17651 0.18232 0.18602 Alpha virt. eigenvalues -- 0.20256 0.21028 0.21925 0.22618 0.23638 Alpha virt. eigenvalues -- 0.23905 0.24644 0.26119 0.26473 0.26733 Alpha virt. eigenvalues -- 0.27637 0.29824 0.30907 0.31301 0.32737 Alpha virt. eigenvalues -- 0.33055 0.33606 0.34597 0.35123 0.35193 Alpha virt. eigenvalues -- 0.36412 0.38549 0.41508 0.43284 0.45183 Alpha virt. eigenvalues -- 0.46014 0.46939 0.48078 0.49902 0.50787 Alpha virt. eigenvalues -- 0.51221 0.51587 0.52025 0.52336 0.54417 Alpha virt. eigenvalues -- 0.54579 0.54925 0.55614 0.56226 0.56308 Alpha virt. eigenvalues -- 0.56621 0.57669 0.58753 0.59500 0.60238 Alpha virt. eigenvalues -- 0.60616 0.60923 0.61267 0.61497 0.61905 Alpha virt. eigenvalues -- 0.61962 0.62540 0.63134 0.63838 0.64223 Alpha virt. eigenvalues -- 0.64587 0.64821 0.65293 0.66317 0.67272 Alpha virt. eigenvalues -- 0.67627 0.68154 0.68264 0.68760 0.69426 Alpha virt. eigenvalues -- 0.69703 0.70451 0.70839 0.72680 0.73622 Alpha virt. eigenvalues -- 0.74251 0.75902 0.79352 0.80793 0.83087 Alpha virt. eigenvalues -- 0.83807 0.85174 0.85518 0.86388 0.87222 Alpha virt. eigenvalues -- 0.87858 0.88328 0.89284 0.89688 0.90453 Alpha virt. eigenvalues -- 0.91510 0.91909 0.92374 0.92665 0.93317 Alpha virt. eigenvalues -- 0.93410 0.93824 0.94497 0.94941 0.95442 Alpha virt. eigenvalues -- 0.96273 0.96559 0.96986 0.98066 0.99139 Alpha virt. eigenvalues -- 0.99793 1.01479 1.01912 1.02716 1.03191 Alpha virt. eigenvalues -- 1.04792 1.05951 1.06583 1.07665 1.08396 Alpha virt. eigenvalues -- 1.08820 1.09925 1.11537 1.12996 1.14188 Alpha virt. eigenvalues -- 1.16809 1.16895 1.19351 1.19727 1.21089 Alpha virt. eigenvalues -- 1.23159 1.25499 1.26036 1.27468 1.28058 Alpha virt. eigenvalues -- 1.28858 1.32950 1.34296 1.36545 1.37846 Alpha virt. eigenvalues -- 1.38385 1.40232 1.43736 1.44755 1.44992 Alpha virt. eigenvalues -- 1.46876 1.49393 1.50747 1.51726 1.53966 Alpha virt. eigenvalues -- 1.57396 1.59542 1.72248 1.79012 1.91970 Alpha virt. eigenvalues -- 2.00888 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 C 0.000000 22 C 0.000000 23 C 0.000000 24 H 0.118068 25 C 0.000000 26 C 0.000000 27 H 0.115216 28 C 0.000000 29 C 0.000000 30 C 0.000000 31 C 0.000000 32 C 0.000000 33 C 0.000000 34 C 0.000000 35 C 0.000000 36 C 0.000000 37 C 0.000000 38 C 0.000000 39 C 0.000000 40 C 0.000000 41 C 0.000000 42 H 0.108205 43 C -0.125094 44 C 0.096217 45 C -0.182907 46 C -0.184501 47 C 0.079420 48 C -0.136968 49 H 0.108814 50 C 0.000000 51 C 0.000000 52 C 0.000000 53 C 0.000000 54 C 0.000000 55 C 0.000000 56 C 0.000000 57 C 0.000000 58 C 0.000000 59 C 0.000000 60 C 0.000000 61 H 0.121666 62 C -0.133988 63 C -0.126365 64 C 0.079842 65 C -0.092377 66 C 0.012444 67 C 0.093782 68 C -0.138691 69 C -0.120550 70 H 0.122753 71 C 0.000000 72 C 0.000000 73 C 0.000000 74 C 0.000000 75 C 0.000000 76 C 0.000000 77 C 0.000000 78 C 0.000000 79 C 0.000000 80 C 0.000000 81 C 0.000000 82 H 0.108419 83 C 0.000000 84 H 0.115930 85 C -0.157069 86 C -0.165173 87 H 0.113391 88 C 0.000000 89 H 0.108925 90 C 0.000000 91 C 0.000000 92 C 0.000000 93 C 0.000000 94 C 0.000000 95 C 0.000000 96 C 0.000000 97 C 0.000000 98 C 0.000000 99 C 0.000000 100 C 0.000000 101 C 0.000000 102 C 0.000000 103 C 0.000000 104 C 0.000000 105 C 0.000000 106 C 0.000000 107 C 0.000000 108 C 0.000000 109 C 0.000000 110 C 0.000000 111 C 0.000000 112 C 0.000000 113 C 0.000000 114 C 0.000000 115 C 0.000000 116 C 0.000000 117 C 0.000000 118 C 0.000000 119 C 0.000000 120 C 0.000000 121 C 0.000000 122 C 0.000000 123 C 0.000000 124 C 0.000000 125 C 0.000000 126 C 0.000000 127 C 0.000000 128 C 0.000000 129 C 0.000000 130 C 0.000000 131 H 0.000000 132 H 0.000000 133 H 0.000000 134 H 0.000000 135 H 0.000000 136 H 0.000000 137 H 0.000000 138 H 0.000000 139 H 0.000000 140 H 0.000000 141 H 0.000000 142 H 0.000000 143 H 0.000000 144 H 0.000000 145 H 0.000000 146 H 0.000000 147 H 0.000000 148 H 0.000000 149 H 0.000000 150 H 0.000000 151 C 0.108800 152 C 0.122307 153 C -0.142300 154 C -0.127426 155 C -0.129821 156 C -0.135219 157 H 0.125261 158 H 0.122436 159 H 0.121869 160 H 0.125609 161 C -0.350760 162 C -0.356479 163 H 0.157994 164 H 0.141690 165 H 0.132471 166 H 0.144159 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 C 0.000000 22 C 0.000000 23 C 0.000000 25 C 0.000000 26 C 0.000000 28 C 0.000000 29 C 0.000000 30 C 0.000000 31 C 0.000000 32 C 0.000000 33 C 0.000000 34 C 0.000000 35 C 0.000000 36 C 0.000000 37 C 0.000000 38 C 0.000000 39 C 0.000000 40 C 0.000000 41 C 0.000000 43 C -0.016889 44 C 0.096217 45 C -0.064839 46 C -0.069284 47 C 0.079420 48 C -0.028154 50 C 0.000000 51 C 0.000000 52 C 0.000000 53 C 0.000000 54 C 0.000000 55 C 0.000000 56 C 0.000000 57 C 0.000000 58 C 0.000000 59 C 0.000000 60 C 0.000000 62 C -0.012323 63 C -0.017946 64 C 0.079842 65 C -0.092377 66 C 0.012444 67 C 0.093782 68 C -0.029766 69 C 0.002203 71 C 0.000000 72 C 0.000000 73 C 0.000000 74 C 0.000000 75 C 0.000000 76 C 0.000000 77 C 0.000000 78 C 0.000000 79 C 0.000000 80 C 0.000000 81 C 0.000000 83 C 0.000000 85 C -0.041138 86 C -0.051781 88 C 0.000000 90 C 0.000000 91 C 0.000000 92 C 0.000000 93 C 0.000000 94 C 0.000000 95 C 0.000000 96 C 0.000000 97 C 0.000000 98 C 0.000000 99 C 0.000000 100 C 0.000000 101 C 0.000000 102 C 0.000000 103 C 0.000000 104 C 0.000000 105 C 0.000000 106 C 0.000000 107 C 0.000000 108 C 0.000000 109 C 0.000000 110 C 0.000000 111 C 0.000000 112 C 0.000000 113 C 0.000000 114 C 0.000000 115 C 0.000000 116 C 0.000000 117 C 0.000000 118 C 0.000000 119 C 0.000000 120 C 0.000000 121 C 0.000000 122 C 0.000000 123 C 0.000000 124 C 0.000000 125 C 0.000000 126 C 0.000000 127 C 0.000000 128 C 0.000000 129 C 0.000000 130 C 0.000000 151 C 0.108800 152 C 0.122307 153 C -0.017039 154 C -0.004991 155 C -0.007952 156 C -0.009611 161 C -0.051076 162 C -0.079849 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 C 0.000000 22 C 0.000000 23 C 0.000000 24 H 0.527927 25 C 0.000000 26 C 0.000000 27 H 0.526310 28 C 0.000000 29 C 0.000000 30 C 0.000000 31 C 0.000000 32 C 0.000000 33 C 0.000000 34 C 0.000000 35 C 0.000000 36 C 0.000000 37 C 0.000000 38 C 0.000000 39 C 0.000000 40 C 0.000000 41 C 0.000000 42 H 0.395326 43 C -0.269164 44 C -0.078493 45 C -0.340595 46 C -0.205497 47 C -0.308921 48 C -0.230149 49 H 0.402021 50 C 0.000000 51 C 0.000000 52 C 0.000000 53 C 0.000000 54 C 0.000000 55 C 0.000000 56 C 0.000000 57 C 0.000000 58 C 0.000000 59 C 0.000000 60 C 0.000000 61 H 0.123709 62 C -0.267313 63 C -0.280490 64 C -0.136772 65 C -0.150005 66 C -0.075582 67 C -0.277247 68 C -0.234752 69 C -0.313926 70 H 0.116967 71 C 0.000000 72 C 0.000000 73 C 0.000000 74 C 0.000000 75 C 0.000000 76 C 0.000000 77 C 0.000000 78 C 0.000000 79 C 0.000000 80 C 0.000000 81 C 0.000000 82 H 0.372195 83 C 0.000000 84 H 0.499972 85 C -0.287804 86 C -0.191968 87 H 0.498637 88 C 0.000000 89 H 0.378047 90 C 0.000000 91 C 0.000000 92 C 0.000000 93 C 0.000000 94 C 0.000000 95 C 0.000000 96 C 0.000000 97 C 0.000000 98 C 0.000000 99 C 0.000000 100 C 0.000000 101 C 0.000000 102 C 0.000000 103 C 0.000000 104 C 0.000000 105 C 0.000000 106 C 0.000000 107 C 0.000000 108 C 0.000000 109 C 0.000000 110 C 0.000000 111 C 0.000000 112 C 0.000000 113 C 0.000000 114 C 0.000000 115 C 0.000000 116 C 0.000000 117 C 0.000000 118 C 0.000000 119 C 0.000000 120 C 0.000000 121 C 0.000000 122 C 0.000000 123 C 0.000000 124 C 0.000000 125 C 0.000000 126 C 0.000000 127 C 0.000000 128 C 0.000000 129 C 0.000000 130 C 0.000000 131 H 0.000000 132 H 0.000000 133 H 0.000000 134 H 0.000000 135 H 0.000000 136 H 0.000000 137 H 0.000000 138 H 0.000000 139 H 0.000000 140 H 0.000000 141 H 0.000000 142 H 0.000000 143 H 0.000000 144 H 0.000000 145 H 0.000000 146 H 0.000000 147 H 0.000000 148 H 0.000000 149 H 0.000000 150 H 0.000000 151 C -0.303632 152 C -0.158080 153 C -0.838706 154 C -0.241576 155 C -0.175704 156 C -0.817832 157 H 0.595599 158 H 1.118322 159 H 1.036578 160 H 0.410314 161 C -1.333813 162 C -0.844626 163 H 0.328518 164 H 0.418910 165 H 0.551580 166 H 0.061717 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 C 0.000000 22 C 0.000000 23 C 0.000000 24 H 0.000000 25 C 0.000000 26 C 0.000000 27 H 0.000000 28 C 0.000000 29 C 0.000000 30 C 0.000000 31 C 0.000000 32 C 0.000000 33 C 0.000000 34 C 0.000000 35 C 0.000000 36 C 0.000000 37 C 0.000000 38 C 0.000000 39 C 0.000000 40 C 0.000000 41 C 0.000000 42 H 0.000000 43 C 0.126162 44 C -0.078493 45 C 0.187332 46 C 0.320813 47 C -0.308921 48 C 0.171872 49 H 0.000000 50 C 0.000000 51 C 0.000000 52 C 0.000000 53 C 0.000000 54 C 0.000000 55 C 0.000000 56 C 0.000000 57 C 0.000000 58 C 0.000000 59 C 0.000000 60 C 0.000000 61 H 0.000000 62 C -0.143605 63 C 0.091704 64 C -0.136772 65 C -0.150005 66 C -0.075582 67 C -0.277247 68 C 0.143295 69 C -0.196960 70 H 0.000000 71 C 0.000000 72 C 0.000000 73 C 0.000000 74 C 0.000000 75 C 0.000000 76 C 0.000000 77 C 0.000000 78 C 0.000000 79 C 0.000000 80 C 0.000000 81 C 0.000000 82 H 0.000000 83 C 0.000000 84 H 0.000000 85 C 0.212169 86 C 0.306669 87 H 0.000000 88 C 0.000000 89 H 0.000000 90 C 0.000000 91 C 0.000000 92 C 0.000000 93 C 0.000000 94 C 0.000000 95 C 0.000000 96 C 0.000000 97 C 0.000000 98 C 0.000000 99 C 0.000000 100 C 0.000000 101 C 0.000000 102 C 0.000000 103 C 0.000000 104 C 0.000000 105 C 0.000000 106 C 0.000000 107 C 0.000000 108 C 0.000000 109 C 0.000000 110 C 0.000000 111 C 0.000000 112 C 0.000000 113 C 0.000000 114 C 0.000000 115 C 0.000000 116 C 0.000000 117 C 0.000000 118 C 0.000000 119 C 0.000000 120 C 0.000000 121 C 0.000000 122 C 0.000000 123 C 0.000000 124 C 0.000000 125 C 0.000000 126 C 0.000000 127 C 0.000000 128 C 0.000000 129 C 0.000000 130 C 0.000000 131 H 0.000000 132 H 0.000000 133 H 0.000000 134 H 0.000000 135 H 0.000000 136 H 0.000000 137 H 0.000000 138 H 0.000000 139 H 0.000000 140 H 0.000000 141 H 0.000000 142 H 0.000000 143 H 0.000000 144 H 0.000000 145 H 0.000000 146 H 0.000000 147 H 0.000000 148 H 0.000000 149 H 0.000000 150 H 0.000000 151 C -0.303632 152 C -0.158080 153 C -0.243107 154 C 0.876745 155 C 0.860874 156 C -0.407518 157 H 0.000000 158 H 0.000000 159 H 0.000000 160 H 0.000000 161 C -0.586385 162 C -0.231330 163 H 0.000000 164 H 0.000000 165 H 0.000000 166 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 13923.4170 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2986 Y= -1.6728 Z= -0.0511 Tot= 1.7000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.6284 YY= -147.9630 ZZ= -137.3305 XY= 2.9928 XZ= -0.0977 YZ= -0.0384 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 12.0122 YY= -11.3224 ZZ= -0.6898 XY= 2.9928 XZ= -0.0977 YZ= -0.0384 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -235.8285 YYY= -1606.8649 ZZZ= 21.0750 XYY= -59.1977 XXY= -463.0703 XXZ= 4.4015 XZZ= -77.8476 YZZ= -510.2066 YYZ= 8.2058 XYZ= 0.4148 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2743.8991 YYYY= -15008.3927 ZZZZ= -2651.2548 XXXY= -1439.9155 XXXZ= 6.7056 YYYX= -1427.7466 YYYZ= 46.2087 ZZZX= 10.6479 ZZZY= 22.7405 XXYY= -2629.9938 XXZZ= -854.1974 YYZZ= -2718.6109 XXYZ= 1.2125 YYXZ= 13.6147 ZZXY= -480.8362 N-N= 1.963542180099D+03 E-N=-6.072078323978D+03 KE= 9.199032197179D+02 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 635.929 98.572 403.357 3.728 71.716 784.337 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.099631560 RMS 0.016774670 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: -924.954784122597 ONIOM: gridpoint 2 method: high system: model energy: -925.164347467986 ONIOM: gridpoint 3 method: low system: real energy: -5274.497594930806 ONIOM: extrapolated energy = -5274.707158276195 ONIOM: calculating first derivatives. ONIOM: calculating second derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-2.47710726D-01 9.56180912D-01 4.26809983D-03 ONIOM: Polarizability= 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 0.00000000D+00 ONIOM: Dipole moment (Debye): X= -0.6296 Y= 2.4304 Z= 0.0108 Tot= 2.5106 ONIOM: Integrating ONIOM file 5 number 695 Rotating derivatives to standard orientation. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.010090024 -0.004350205 0.007133824 2 6 0.009327007 0.008361557 0.003260626 3 6 0.001281249 0.002769882 0.005165408 4 6 0.000652278 0.005294932 0.001414666 5 6 0.009623242 0.005771790 0.006345534 6 6 0.009590810 0.006026433 -0.006054971 7 6 0.000514218 0.005406782 -0.001141233 8 6 0.001599236 0.003080134 -0.005116372 9 6 0.009224432 0.008596277 -0.002894693 10 6 0.010115127 -0.004062122 -0.007302806 11 6 0.001545167 0.000650754 -0.005508820 12 6 0.001771129 -0.003326821 -0.004389481 13 6 0.009906390 0.000175487 -0.008546213 14 6 0.010340203 -0.007684381 0.001808911 15 6 0.001711095 -0.005118969 -0.002180883 16 6 0.001752781 -0.005194541 0.001996142 17 6 0.010335564 -0.007650347 -0.002235479 18 6 0.009896966 -0.000233737 0.008518474 19 6 0.001770376 -0.003536083 0.004263474 20 6 0.001651304 0.000374033 0.005520397 21 6 -0.005290904 0.002172423 0.001244167 22 6 -0.004523724 -0.001762638 0.002248589 23 6 -0.000638316 -0.001634634 0.006206870 24 6 0.004962043 0.006828776 0.000881357 25 6 -0.004941551 0.002225663 -0.001779184 26 6 -0.004383537 0.002414364 0.002024528 27 6 0.004363673 0.007823219 0.000142978 28 6 0.000185349 -0.001989370 -0.006972001 29 6 -0.004865719 -0.001475067 -0.002207804 30 6 -0.005317486 0.001975976 -0.001155215 31 6 -0.000021651 0.006041189 -0.003629053 32 6 0.000379005 -0.007007619 -0.000309882 33 6 -0.004891784 -0.002829651 0.000208943 34 6 -0.004922174 -0.000820396 -0.002533345 35 6 0.000231919 -0.002017092 -0.006746316 36 6 0.000215079 -0.002216826 0.006713823 37 6 -0.004972108 -0.000959349 0.002394140 38 6 -0.004769874 -0.002755118 -0.000302859 39 6 0.000176804 -0.007060417 -0.000011084 40 6 0.000180105 0.005666672 0.003830317 41 6 0.005328786 0.002894034 0.001466053 42 6 0.011987731 -0.002116889 0.005956068 43 6 -0.018574323 0.005645452 -0.011194487 44 6 -0.023252817 -0.006536003 0.005504668 45 6 0.004597527 -0.000187694 -0.023097285 46 6 0.004381864 -0.002106514 0.023568294 47 6 -0.022853738 -0.005577785 -0.005980633 48 6 -0.018008385 0.003736817 0.011085248 49 6 0.010181329 -0.001118802 -0.005779441 50 6 0.005645371 0.002834208 -0.001495789 51 6 -0.005162301 -0.001326873 -0.001246783 52 6 -0.005685556 0.000093785 -0.002209609 53 6 0.006113689 -0.001949252 0.000318944 54 6 0.005730182 -0.000155053 -0.002500023 55 6 -0.005430372 -0.002157387 0.001070648 56 6 -0.005447216 -0.002073750 -0.001027742 57 6 0.005656839 -0.000259457 0.002356428 58 6 0.006228655 -0.001854392 -0.000311758 59 6 -0.005792856 0.000223581 0.002161752 60 6 -0.004623487 -0.001769341 0.001336136 61 6 0.000687085 -0.010803904 0.003617570 62 6 -0.002176215 0.025873188 -0.014558515 63 6 0.018857967 0.006748907 -0.010664861 64 6 0.023390574 -0.003342408 0.004504156 65 6 0.000353838 -0.010640232 0.019235921 66 6 0.000462337 -0.006605259 -0.018790269 67 6 0.022536924 -0.003240297 -0.005079000 68 6 0.018243462 0.005085797 0.010403681 69 6 -0.001964699 0.025407998 0.015635238 70 6 0.000746948 -0.011637981 -0.004797244 71 6 0.005074724 -0.000861440 -0.001265118 72 6 0.005685089 0.000775291 -0.002190770 73 6 -0.000183803 0.003396484 -0.008028249 74 6 0.000420193 -0.007002070 0.004961111 75 6 0.005580856 -0.001608474 0.001157166 76 6 0.005638423 -0.001545204 -0.001114997 77 6 0.000375845 -0.006735407 -0.005180809 78 6 -0.000162483 0.003067112 0.008068154 79 6 0.005773603 0.000968813 0.002124144 80 6 0.004611287 -0.001398197 0.001446996 81 6 -0.005389832 0.002218819 0.001365391 82 6 -0.012147866 -0.003162472 0.006231083 83 6 0.001190733 -0.001520037 0.005982139 84 6 -0.005407722 0.006165780 0.000645203 85 6 -0.004319014 -0.000453939 -0.022237358 86 6 -0.003852179 -0.002132175 0.022785086 87 6 -0.005055520 0.007121893 0.000150215 88 6 0.000255371 -0.001912149 -0.006732936 89 6 -0.010202640 -0.001989616 -0.005821736 90 6 -0.005689284 0.002135034 -0.001450392 91 6 -0.000707210 0.005985569 -0.003636045 92 6 0.000528830 -0.006985150 -0.000294662 93 6 -0.005913228 -0.002605084 0.000274164 94 6 -0.005660575 -0.000737684 -0.002462088 95 6 0.000053425 -0.002024335 -0.006766127 96 6 0.000096669 -0.002215567 0.006722536 97 6 -0.005649510 -0.000847585 0.002301374 98 6 -0.006010216 -0.002535591 -0.000266804 99 6 0.000731743 -0.007054802 -0.000018872 100 6 -0.000868263 0.005604502 0.003858478 101 6 0.005168564 0.002899169 0.001170457 102 6 0.004361075 -0.001426444 0.002340558 103 6 -0.001470113 0.002368057 0.005212933 104 6 -0.001102284 0.005396564 0.001154853 105 6 0.004634028 0.002736835 -0.001697105 106 6 0.004127359 0.002951203 0.002091619 107 6 -0.000976274 0.005446031 -0.000886542 108 6 -0.001834425 0.002726817 -0.005157514 109 6 0.004703714 -0.001004330 -0.002305413 110 6 0.005208591 0.002564180 -0.001086240 111 6 -0.001771843 0.000466118 -0.005546223 112 6 -0.001313673 -0.003526636 -0.004411952 113 6 0.005104041 -0.002359153 0.000185784 114 6 0.005019579 -0.000269578 -0.002573601 115 6 -0.001206168 -0.005170004 -0.002182040 116 6 -0.001225480 -0.005273372 0.002021585 117 6 0.004999073 -0.000416978 0.002445065 118 6 0.005006900 -0.002309500 -0.000242055 119 6 -0.001323597 -0.003660405 0.004210745 120 6 -0.001926627 0.000070144 0.005546293 121 6 -0.009461023 -0.005592797 0.007186571 122 6 -0.010076901 0.007489968 0.003269915 123 6 -0.010107440 0.004640384 0.006442552 124 6 -0.010121264 0.004959857 -0.006157900 125 6 -0.010028528 0.007712757 -0.002939640 126 6 -0.009556048 -0.005280565 -0.007344713 127 6 -0.009882066 -0.000845814 -0.008626622 128 6 -0.009433842 -0.008856161 0.001924704 129 6 -0.009431804 -0.008802977 -0.002340136 130 6 -0.009801796 -0.001287641 0.008572144 131 1 0.007177565 -0.007725199 -0.001233051 132 1 0.006408202 0.006461978 -0.005520204 133 1 0.006873622 -0.002879426 -0.007457259 134 1 0.006880035 -0.003294412 0.007322043 135 1 0.007172125 -0.007785807 0.000944557 136 1 0.006385751 0.006195392 0.005748002 137 1 0.006830332 -0.001395402 0.008077529 138 1 0.006345480 0.007662216 -0.003786408 139 1 0.006357516 0.007490941 0.004102722 140 1 0.006797597 -0.001028307 -0.008147520 141 1 -0.007086486 0.005732380 -0.005545428 142 1 -0.006364536 -0.008430634 -0.001232603 143 1 -0.006578871 -0.003621788 -0.007499947 144 1 -0.006557318 -0.003993096 0.007371040 145 1 -0.006361839 -0.008485177 0.000933944 146 1 -0.007063302 0.005494798 0.005753818 147 1 -0.006654108 -0.002106109 0.008071766 148 1 -0.007111849 0.006957758 -0.003793377 149 1 -0.007114796 0.006786240 0.004098051 150 1 -0.006648234 -0.001743732 -0.008152427 151 6 0.004779764 -0.002053364 0.003677401 152 6 0.003184761 -0.001125062 -0.003932785 153 6 -0.001843381 0.001518487 0.000095014 154 6 0.000785209 -0.000333599 -0.002648370 155 6 0.000576141 -0.000990907 0.002578077 156 6 -0.002306438 0.000869711 0.000236150 157 1 -0.000008964 -0.000071195 0.000384445 158 1 0.000377156 -0.000150428 0.000274813 159 1 0.000485374 -0.000114809 -0.000410925 160 1 -0.000081219 -0.000004527 -0.000340757 161 6 -0.003590171 0.009862563 -0.001098943 162 6 -0.002183677 0.003884546 0.000720692 163 1 -0.000500215 -0.000651266 -0.000088514 164 1 0.000056309 -0.000573131 -0.000354697 165 1 0.000172033 0.000184845 0.000543829 166 1 -0.000681638 -0.000057982 -0.000367880 ------------------------------------------------------------------- Cartesian Forces: Max 0.025873188 RMS 0.006257162 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018579560 RMS 0.003123889 Search for a saddle point. Step number 1 out of a maximum of 996 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01597 0.00192 0.00377 0.00437 0.00666 Eigenvalues --- 0.00950 0.01089 0.01105 0.01132 0.01150 Eigenvalues --- 0.01161 0.01261 0.01375 0.01432 0.01469 Eigenvalues --- 0.01473 0.01478 0.01479 0.01484 0.01495 Eigenvalues --- 0.01501 0.01528 0.01547 0.01571 0.01577 Eigenvalues --- 0.01582 0.01590 0.01592 0.01595 0.01606 Eigenvalues --- 0.01612 0.01644 0.01649 0.01692 0.01711 Eigenvalues --- 0.01714 0.01733 0.01755 0.01767 0.01777 Eigenvalues --- 0.01786 0.01796 0.01801 0.01809 0.01825 Eigenvalues --- 0.01843 0.01863 0.01888 0.01895 0.01908 Eigenvalues --- 0.01916 0.01918 0.01922 0.01922 0.01927 Eigenvalues --- 0.01933 0.01939 0.01942 0.01951 0.01957 Eigenvalues --- 0.01969 0.01993 0.01996 0.02010 0.02036 Eigenvalues --- 0.02047 0.02053 0.02059 0.02062 0.02065 Eigenvalues --- 0.02075 0.02081 0.02089 0.02113 0.02118 Eigenvalues --- 0.02139 0.02143 0.02152 0.02165 0.02178 Eigenvalues --- 0.02202 0.02204 0.02215 0.02227 0.02231 Eigenvalues --- 0.02233 0.02234 0.02238 0.02240 0.02243 Eigenvalues --- 0.02247 0.02249 0.02255 0.02260 0.02271 Eigenvalues --- 0.02282 0.02288 0.02303 0.02310 0.02316 Eigenvalues --- 0.02331 0.02341 0.02345 0.02351 0.02367 Eigenvalues --- 0.02376 0.02395 0.02404 0.02411 0.02441 Eigenvalues --- 0.02460 0.02470 0.02523 0.02529 0.02534 Eigenvalues --- 0.02558 0.02570 0.02575 0.02584 0.02590 Eigenvalues --- 0.02591 0.02596 0.02597 0.02620 0.02623 Eigenvalues --- 0.02627 0.02657 0.02664 0.02673 0.02688 Eigenvalues --- 0.02697 0.02727 0.02735 0.02739 0.02785 Eigenvalues --- 0.02842 0.02855 0.02867 0.02903 0.02912 Eigenvalues --- 0.02960 0.02977 0.03042 0.03056 0.03072 Eigenvalues --- 0.03119 0.03155 0.03242 0.03253 0.03368 Eigenvalues --- 0.03391 0.03492 0.03803 0.03817 0.04329 Eigenvalues --- 0.05016 0.05158 0.06381 0.06624 0.06684 Eigenvalues --- 0.07671 0.08550 0.09165 0.09230 0.10282 Eigenvalues --- 0.11055 0.11210 0.11370 0.11422 0.11445 Eigenvalues --- 0.11448 0.11525 0.11688 0.11742 0.11763 Eigenvalues --- 0.11795 0.11855 0.11876 0.12086 0.12230 Eigenvalues --- 0.12255 0.12269 0.12303 0.12521 0.12581 Eigenvalues --- 0.12599 0.12625 0.12632 0.12718 0.12765 Eigenvalues --- 0.12779 0.12785 0.12797 0.12880 0.13511 Eigenvalues --- 0.13640 0.13855 0.13927 0.13988 0.14140 Eigenvalues --- 0.14198 0.14222 0.14326 0.14391 0.14455 Eigenvalues --- 0.14586 0.14677 0.14725 0.14858 0.14891 Eigenvalues --- 0.14972 0.14999 0.15094 0.15146 0.15423 Eigenvalues --- 0.15642 0.15760 0.15925 0.15990 0.16078 Eigenvalues --- 0.16107 0.16207 0.16226 0.16562 0.16599 Eigenvalues --- 0.16693 0.16760 0.16895 0.17038 0.17142 Eigenvalues --- 0.17248 0.17291 0.17413 0.17454 0.17485 Eigenvalues --- 0.17570 0.17642 0.17684 0.17733 0.17791 Eigenvalues --- 0.17853 0.17912 0.18078 0.18136 0.18200 Eigenvalues --- 0.18344 0.18471 0.18651 0.18703 0.18758 Eigenvalues --- 0.18762 0.18819 0.18886 0.18900 0.18998 Eigenvalues --- 0.19082 0.19128 0.19142 0.19200 0.19243 Eigenvalues --- 0.19267 0.19287 0.19326 0.19371 0.19497 Eigenvalues --- 0.19558 0.19618 0.19654 0.19719 0.19906 Eigenvalues --- 0.19914 0.19943 0.20020 0.20196 0.20345 Eigenvalues --- 0.20515 0.20615 0.21072 0.21093 0.21151 Eigenvalues --- 0.21317 0.21528 0.21728 0.21763 0.21823 Eigenvalues --- 0.22051 0.22135 0.22142 0.22208 0.22281 Eigenvalues --- 0.22532 0.22590 0.22643 0.22710 0.22857 Eigenvalues --- 0.22969 0.23033 0.23113 0.23170 0.23368 Eigenvalues --- 0.23572 0.23839 0.23897 0.24026 0.24239 Eigenvalues --- 0.24547 0.24706 0.24740 0.24961 0.25050 Eigenvalues --- 0.25245 0.25324 0.25438 0.25607 0.25808 Eigenvalues --- 0.25980 0.26152 0.26399 0.26620 0.26783 Eigenvalues --- 0.26851 0.27188 0.27368 0.27424 0.27505 Eigenvalues --- 0.27639 0.27847 0.27937 0.27999 0.28036 Eigenvalues --- 0.28179 0.28324 0.28351 0.28484 0.28605 Eigenvalues --- 0.28625 0.28678 0.28781 0.28915 0.28977 Eigenvalues --- 0.29017 0.29091 0.29357 0.29466 0.29530 Eigenvalues --- 0.29616 0.29729 0.29742 0.29799 0.29967 Eigenvalues --- 0.30180 0.30318 0.30348 0.30447 0.30524 Eigenvalues --- 0.30608 0.30695 0.30830 0.31014 0.31203 Eigenvalues --- 0.31327 0.31489 0.31864 0.32009 0.32068 Eigenvalues --- 0.32261 0.32323 0.32625 0.33010 0.33101 Eigenvalues --- 0.33106 0.33123 0.33202 0.33205 0.33249 Eigenvalues --- 0.33294 0.33314 0.33321 0.33369 0.33466 Eigenvalues --- 0.33523 0.33539 0.33566 0.33574 0.33642 Eigenvalues --- 0.33656 0.33707 0.33709 0.33744 0.33908 Eigenvalues --- 0.33927 0.33964 0.34146 0.34246 0.34317 Eigenvalues --- 0.34475 0.34519 0.34654 0.34694 0.34910 Eigenvalues --- 0.35074 0.35409 0.35423 0.35431 0.35550 Eigenvalues --- 0.35564 0.35649 0.35660 0.35714 0.35763 Eigenvalues --- 0.35822 0.35904 0.35982 0.36116 0.36130 Eigenvalues --- 0.36319 0.36418 0.36597 0.36604 0.36879 Eigenvalues --- 0.37035 0.37294 0.38243 0.38573 0.38926 Eigenvalues --- 0.38986 0.39035 0.39363 0.39563 0.39720 Eigenvalues --- 0.39774 0.40107 0.40359 0.40395 0.40459 Eigenvalues --- 0.40580 0.40698 0.40955 0.41083 0.41252 Eigenvalues --- 0.41300 0.41438 0.41604 0.41764 0.41834 Eigenvalues --- 0.42012 0.42123 0.42223 0.42412 0.42442 Eigenvalues --- 0.42553 0.42683 0.42844 0.42972 0.43035 Eigenvalues --- 0.43171 0.43307 0.43499 0.43567 0.43706 Eigenvalues --- 0.43817 0.43859 0.43892 0.43951 0.43985 Eigenvalues --- 0.44005 0.44064 0.44211 0.44786 0.44914 Eigenvalues --- 0.45012 0.45141 0.45189 0.46514 0.46632 Eigenvalues --- 0.46667 0.46719 0.46937 0.47833 0.48366 Eigenvalues --- 0.50140 0.50531 0.50563 0.50618 0.50632 Eigenvalues --- 0.51657 0.51760 0.51839 0.51908 0.51957 Eigenvalues --- 0.51971 0.52016 Eigenvectors required to have negative eigenvalues: R112 R114 R113 D798 R116 1 -0.54944 -0.32281 -0.22224 0.19215 -0.18753 D801 D826 A436 D825 A432 1 0.17200 0.16496 -0.14214 0.13987 -0.13786 RFO step: Lambda0=3.225300058D-03 Lambda=-4.20020873D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.662 Iteration 1 RMS(Cart)= 0.01159047 RMS(Int)= 0.00012259 Iteration 2 RMS(Cart)= 0.00019923 RMS(Int)= 0.00006687 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00006687 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59019 0.00457 0.00000 0.00681 0.00681 2.59700 R2 2.70330 0.00569 0.00000 0.00430 0.00429 2.70759 R3 2.07818 -0.01008 0.00000 -0.01749 -0.01749 2.06069 R4 2.70294 0.00549 0.00000 0.00438 0.00439 2.70733 R5 2.07812 -0.01005 0.00000 -0.01740 -0.01740 2.06072 R6 2.71949 0.01271 0.00000 0.01877 0.01877 2.73826 R7 2.66342 0.00690 0.00000 0.01002 0.01002 2.67344 R8 2.70430 0.00577 0.00000 0.00451 0.00451 2.70881 R9 2.66214 0.00622 0.00000 0.00980 0.00980 2.67195 R10 2.58947 0.00432 0.00000 0.00690 0.00691 2.59637 R11 2.07795 -0.01001 0.00000 -0.01732 -0.01732 2.06064 R12 2.70475 0.00586 0.00000 0.00470 0.00470 2.70945 R13 2.07795 -0.01003 0.00000 -0.01735 -0.01735 2.06060 R14 2.71910 0.01279 0.00000 0.01887 0.01887 2.73798 R15 2.66211 0.00620 0.00000 0.00954 0.00954 2.67165 R16 2.70257 0.00541 0.00000 0.00402 0.00402 2.70660 R17 2.66354 0.00712 0.00000 0.01063 0.01063 2.67417 R18 2.59029 0.00466 0.00000 0.00698 0.00699 2.59727 R19 2.07818 -0.01007 0.00000 -0.01743 -0.01743 2.06074 R20 2.70298 0.00576 0.00000 0.00434 0.00434 2.70732 R21 2.07807 -0.01005 0.00000 -0.01744 -0.01744 2.06063 R22 2.71774 0.01332 0.00000 0.01739 0.01740 2.73513 R23 2.66558 0.00732 0.00000 0.01096 0.01096 2.67654 R24 2.70470 0.00581 0.00000 0.00478 0.00478 2.70948 R25 2.66452 0.00731 0.00000 0.01079 0.01079 2.67531 R26 2.58906 0.00478 0.00000 0.00610 0.00610 2.59516 R27 2.07810 -0.01007 0.00000 -0.01747 -0.01747 2.06063 R28 2.70473 0.00606 0.00000 0.00501 0.00501 2.70975 R29 2.07805 -0.01003 0.00000 -0.01742 -0.01742 2.06063 R30 2.71691 0.01356 0.00000 0.01717 0.01716 2.73407 R31 2.66529 0.00730 0.00000 0.01030 0.01030 2.67558 R32 2.70462 0.00601 0.00000 0.00492 0.00492 2.70954 R33 2.66529 0.00735 0.00000 0.01037 0.01037 2.67565 R34 2.58907 0.00477 0.00000 0.00611 0.00611 2.59518 R35 2.07810 -0.01005 0.00000 -0.01746 -0.01746 2.06064 R36 2.70471 0.00581 0.00000 0.00486 0.00486 2.70957 R37 2.07807 -0.01006 0.00000 -0.01744 -0.01744 2.06063 R38 2.71769 0.01324 0.00000 0.01735 0.01735 2.73504 R39 2.66430 0.00730 0.00000 0.01066 0.01066 2.67495 R40 2.66527 0.00736 0.00000 0.01110 0.01110 2.67637 R41 2.70833 0.00695 0.00000 0.00939 0.00938 2.71771 R42 2.71222 0.00088 0.00000 0.00062 0.00061 2.71283 R43 2.71396 0.00156 0.00000 0.00243 0.00244 2.71640 R44 2.65043 0.00922 0.00000 0.01412 0.01413 2.66455 R45 2.70402 0.00005 0.00000 -0.00491 -0.00488 2.69913 R46 2.71582 -0.00021 0.00000 -0.00109 -0.00108 2.71474 R47 2.69315 0.00595 0.00000 0.00680 0.00679 2.69994 R48 2.70738 0.00494 0.00000 0.00939 0.00940 2.71679 R49 2.71828 0.00056 0.00000 0.00039 0.00039 2.71867 R50 2.65371 0.01004 0.00000 0.01670 0.01672 2.67043 R51 2.69236 0.00616 0.00000 0.00602 0.00601 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3.09493 0.00090 0.00000 0.00717 0.00715 3.10208 D720 -0.39592 0.00040 0.00000 0.00740 0.00737 -0.38855 D721 -2.40510 0.00117 0.00000 0.00140 0.00140 -2.40370 D722 0.65369 -0.00083 0.00000 -0.01477 -0.01484 0.63885 D723 0.40228 0.00003 0.00000 -0.00668 -0.00665 0.39563 D724 -2.82211 -0.00197 0.00000 -0.02285 -0.02290 -2.84501 D725 -0.00263 -0.00038 0.00000 -0.00059 -0.00059 -0.00322 D726 2.79730 -0.00135 0.00000 -0.00154 -0.00154 2.79576 D727 -2.80360 0.00069 0.00000 0.00046 0.00047 -2.80313 D728 -0.00366 -0.00028 0.00000 -0.00048 -0.00048 -0.00415 D729 0.37402 0.00024 0.00000 0.00209 0.00208 0.37610 D730 -3.09062 -0.00046 0.00000 -0.00618 -0.00616 -3.09678 D731 -2.41739 0.00058 0.00000 0.00151 0.00151 -2.41588 D732 0.40115 -0.00012 0.00000 -0.00675 -0.00673 0.39442 D733 0.00165 0.00003 0.00000 0.00043 0.00043 0.00208 D734 2.80437 -0.00196 0.00000 -0.00977 -0.00978 2.79459 D735 -2.80071 0.00203 0.00000 0.01055 0.01057 -2.79014 D736 0.00201 0.00004 0.00000 0.00036 0.00036 0.00237 D737 -0.40326 0.00008 0.00000 0.00661 0.00658 -0.39668 D738 2.82086 0.00191 0.00000 0.02267 0.02272 2.84358 D739 2.40157 -0.00122 0.00000 -0.00219 -0.00219 2.39938 D740 -0.65749 0.00062 0.00000 0.01388 0.01395 -0.64354 D741 -0.37588 -0.00027 0.00000 -0.00253 -0.00252 -0.37840 D742 2.41710 -0.00059 0.00000 -0.00177 -0.00177 2.41533 D743 3.08829 0.00043 0.00000 0.00579 0.00577 3.09407 D744 -0.40191 0.00010 0.00000 0.00654 0.00652 -0.39539 D745 -2.40255 0.00122 0.00000 0.00229 0.00229 -2.40026 D746 0.65696 -0.00058 0.00000 -0.01353 -0.01360 0.64336 D747 0.40257 -0.00009 0.00000 -0.00661 -0.00659 0.39598 D748 -2.82110 -0.00189 0.00000 -0.02243 -0.02248 -2.84359 D749 0.00509 0.00042 0.00000 0.00105 0.00105 0.00614 D750 2.80672 -0.00064 0.00000 -0.00009 -0.00009 2.80663 D751 -2.79618 0.00136 0.00000 0.00182 0.00182 -2.79437 D752 0.00544 0.00030 0.00000 0.00068 0.00068 0.00612 D753 0.36726 -0.00029 0.00000 0.00025 0.00024 0.36750 D754 -3.09561 -0.00092 0.00000 -0.00733 -0.00731 -3.10292 D755 -2.42574 0.00022 0.00000 0.00017 0.00016 -2.42558 D756 0.39458 -0.00042 0.00000 -0.00741 -0.00739 0.38719 D757 0.00444 0.00048 0.00000 0.00082 0.00081 0.00526 D758 2.80963 -0.00152 0.00000 -0.00918 -0.00919 2.80044 D759 -2.79992 0.00235 0.00000 0.01031 0.01031 -2.78962 D760 0.00526 0.00035 0.00000 0.00031 0.00030 0.00556 D761 -0.40237 -0.00004 0.00000 0.00647 0.00645 -0.39592 D762 2.82200 0.00197 0.00000 0.02270 0.02275 2.84475 D763 2.40443 -0.00115 0.00000 -0.00154 -0.00153 2.40290 D764 -0.65439 0.00085 0.00000 0.01469 0.01477 -0.63962 D765 0.39584 -0.00034 0.00000 -0.00750 -0.00747 0.38836 D766 -2.82849 -0.00203 0.00000 -0.02351 -0.02356 -2.85205 D767 -2.41170 0.00101 0.00000 0.00114 0.00114 -2.41056 D768 0.64715 -0.00068 0.00000 -0.01487 -0.01495 0.63221 D769 -0.00031 0.00016 0.00000 -0.00018 -0.00019 -0.00050 D770 3.05688 -0.00149 0.00000 -0.01547 -0.01535 3.04153 D771 -3.05748 0.00162 0.00000 0.01505 0.01492 -3.04257 D772 -0.00029 -0.00003 0.00000 -0.00024 -0.00024 -0.00053 D773 0.00098 -0.00002 0.00000 -0.00009 -0.00009 0.00089 D774 3.05520 -0.00149 0.00000 -0.01569 -0.01556 3.03964 D775 -3.05428 0.00145 0.00000 0.01522 0.01510 -3.03918 D776 -0.00006 -0.00002 0.00000 -0.00037 -0.00037 -0.00043 D777 -0.00139 -0.00019 0.00000 0.00002 0.00002 -0.00136 D778 3.05717 -0.00165 0.00000 -0.01498 -0.01486 3.04231 D779 -3.05848 0.00148 0.00000 0.01534 0.01521 -3.04326 D780 0.00008 0.00002 0.00000 0.00033 0.00033 0.00041 D781 -0.00060 -0.00019 0.00000 -0.00025 -0.00025 -0.00085 D782 3.05671 -0.00180 0.00000 -0.01555 -0.01542 3.04129 D783 -3.05767 0.00158 0.00000 0.01515 0.01503 -3.04264 D784 -0.00035 -0.00003 0.00000 -0.00015 -0.00015 -0.00050 D785 0.00162 0.00023 0.00000 0.00046 0.00046 0.00208 D786 3.05871 -0.00156 0.00000 -0.01501 -0.01488 3.04383 D787 -3.05615 0.00181 0.00000 0.01551 0.01538 -3.04077 D788 0.00093 0.00002 0.00000 0.00004 0.00004 0.00098 D789 -0.05057 0.00040 0.00000 -0.00549 -0.00551 -0.05608 D790 -3.09996 0.00030 0.00000 -0.00294 -0.00302 -3.10299 D791 2.96204 0.00071 0.00000 -0.00921 -0.00922 2.95282 D792 -0.08736 0.00061 0.00000 -0.00666 -0.00673 -0.09409 D793 -0.01869 0.00001 0.00000 0.00364 0.00364 -0.01505 D794 -3.13468 -0.00003 0.00000 -0.00032 -0.00033 -3.13500 D795 -3.03121 -0.00032 0.00000 0.00822 0.00825 -3.02296 D796 0.13599 -0.00035 0.00000 0.00427 0.00428 0.14027 D797 -1.21337 -0.00055 0.00000 0.00468 0.00467 -1.20871 D798 0.58873 -0.00057 0.00000 0.05379 0.05345 0.64219 D799 3.10315 -0.00004 0.00000 -0.02321 -0.02300 3.08015 D800 1.79636 -0.00030 0.00000 0.00061 0.00060 1.79696 D801 -2.68471 -0.00032 0.00000 0.04972 0.04938 -2.63533 D802 -0.17030 0.00020 0.00000 -0.02728 -0.02707 -0.19737 D803 0.08264 -0.00052 0.00000 0.00405 0.00405 0.08669 D804 -3.09953 -0.00016 0.00000 0.00329 0.00328 -3.09625 D805 3.13334 -0.00043 0.00000 0.00103 0.00108 3.13442 D806 -0.04883 -0.00007 0.00000 0.00027 0.00030 -0.04852 D807 3.01561 0.00054 0.00000 -0.01033 -0.01024 3.00537 D808 -0.28575 0.00102 0.00000 -0.03168 -0.03166 -0.31741 D809 -0.03132 0.00045 0.00000 -0.00760 -0.00756 -0.03888 D810 2.95051 0.00093 0.00000 -0.02894 -0.02899 2.92152 D811 -0.04453 0.00021 0.00000 -0.00055 -0.00054 -0.04507 D812 3.10626 0.00022 0.00000 -0.00107 -0.00107 3.10518 D813 3.13865 -0.00016 0.00000 0.00020 0.00022 3.13886 D814 0.00625 -0.00014 0.00000 -0.00032 -0.00032 0.00594 D815 -0.02790 0.00018 0.00000 -0.00136 -0.00137 -0.02927 D816 3.13786 -0.00007 0.00000 -0.00062 -0.00062 3.13724 D817 3.10455 0.00017 0.00000 -0.00085 -0.00084 3.10370 D818 -0.01288 -0.00008 0.00000 -0.00010 -0.00010 -0.01298 D819 0.05937 -0.00030 0.00000 -0.00019 -0.00019 0.05918 D820 -3.10834 -0.00026 0.00000 0.00390 0.00390 -3.10443 D821 -3.10651 -0.00006 0.00000 -0.00093 -0.00093 -3.10744 D822 0.00897 -0.00001 0.00000 0.00316 0.00317 0.01214 D823 -2.45517 -0.00021 0.00000 -0.04094 -0.04071 -2.49588 D824 -2.41258 -0.00058 0.00000 -0.03310 -0.03276 -2.44534 D825 1.29050 -0.00114 0.00000 0.03336 0.03307 1.32357 D826 1.33309 -0.00151 0.00000 0.04120 0.04102 1.37411 D827 1.87379 -0.00104 0.00000 0.01805 0.01817 1.89197 D828 1.45091 0.00068 0.00000 0.02157 0.02170 1.47261 D829 -1.42142 -0.00057 0.00000 -0.00234 -0.00227 -1.42369 D830 -1.84430 0.00114 0.00000 0.00119 0.00125 -1.84305 Item Value Threshold Converged? Maximum Force 0.018580 0.000450 NO RMS Force 0.003124 0.000300 NO Maximum Displacement 0.097669 0.001800 NO RMS Displacement 0.011594 0.001200 NO Predicted change in Energy=-1.889937D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C138H28 Framework group C1[X(C138H28)] Deg. of freedom 492 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.461522 0.301669 -3.518847 2 6 0 -7.396134 1.616320 -3.123821 3 6 0 -6.168779 2.156198 -2.619208 4 6 0 -6.128437 3.038802 -1.470709 5 6 0 -7.313185 3.416253 -0.757509 6 6 0 -7.309796 3.445612 0.616114 7 6 0 -6.122052 3.098180 1.340187 8 6 0 -6.160654 2.261222 2.522241 9 6 0 -7.387289 1.743665 3.050348 10 6 0 -7.455074 0.444851 3.494774 11 6 0 -6.298369 -0.398227 3.433575 12 6 0 -6.373541 -1.783616 3.021355 13 6 0 -7.610726 -2.396928 2.635370 14 6 0 -7.656091 -3.229900 1.544477 15 6 0 -6.466088 -3.490155 0.787950 16 6 0 -6.466081 -3.518830 -0.658575 17 6 0 -7.656103 -3.291382 -1.425373 18 6 0 -7.611688 -2.503625 -2.549404 19 6 0 -6.375511 -1.903720 -2.959149 20 6 0 -6.302908 -0.536334 -3.427899 21 6 0 -5.044078 0.111948 -3.397802 22 6 0 -4.976454 1.487370 -2.983178 23 6 0 -3.703471 2.002521 -2.558425 24 6 0 -3.662659 2.871373 -1.448657 25 6 0 -4.898952 3.186177 -0.788174 26 6 0 -4.894508 3.217950 0.649129 27 6 0 -3.652536 2.930631 1.315985 28 6 0 -3.695355 2.099991 2.458414 29 6 0 -4.967556 1.603877 2.905575 30 6 0 -5.038249 0.245865 3.375846 31 6 0 -3.832457 -0.532776 3.373988 32 6 0 -3.905780 -1.889224 2.981916 33 6 0 -5.182903 -2.418052 2.592267 34 6 0 -5.230113 -3.294104 1.450207 35 6 0 -3.997563 -3.587754 0.773816 36 6 0 -3.997757 -3.613755 -0.640089 37 6 0 -5.230097 -3.347008 -1.327589 38 6 0 -5.183769 -2.516763 -2.503474 39 6 0 -3.907211 -2.000393 -2.912533 40 6 0 -3.835361 -0.661684 -3.361043 41 6 0 -2.561452 -0.006178 -3.386066 42 6 0 -2.491179 1.368147 -2.968325 43 6 0 -1.245640 1.922159 -2.580123 44 6 0 -1.216390 2.840832 -1.477095 45 6 0 -2.411212 3.134624 -0.811553 46 6 0 -2.406651 3.164645 0.658758 47 6 0 -1.202228 2.852733 1.317842 48 6 0 -1.240752 1.999916 2.481049 49 6 0 -2.486800 1.473991 2.894206 50 6 0 -2.558110 0.120070 3.374461 51 6 0 -1.377376 -0.656443 3.394160 52 6 0 -1.450807 -2.037117 2.999512 53 6 0 -2.702217 -2.565308 2.600778 54 6 0 -2.749443 -3.445928 1.462970 55 6 0 -1.542221 -3.750596 0.789033 56 6 0 -1.542856 -3.776213 -0.649240 57 6 0 -2.749796 -3.496215 -1.333733 58 6 0 -2.703328 -2.658404 -2.503480 59 6 0 -1.452818 -2.142786 -2.920466 60 6 0 -1.380031 -0.779301 -3.369107 61 6 0 -0.106205 -0.115995 -3.354992 62 6 0 -0.034456 1.241613 -2.968964 63 6 0 1.241999 1.792031 -2.579239 64 6 0 1.307144 2.711533 -1.478729 65 6 0 0.071148 3.215244 -0.822145 66 6 0 0.061244 3.076358 0.647870 67 6 0 1.289327 2.722473 1.318843 68 6 0 1.238730 1.869763 2.481854 69 6 0 -0.032512 1.338726 2.896655 70 6 0 -0.103210 0.001229 3.354662 71 6 0 1.094754 -0.786061 3.395363 72 6 0 1.023324 -2.167065 3.000581 73 6 0 -0.244269 -2.688503 2.580078 74 6 0 -0.289558 -3.558023 1.461927 75 6 0 0.936352 -3.880945 0.790004 76 6 0 0.935441 -3.906764 -0.648341 77 6 0 -0.291062 -3.607254 -1.329580 78 6 0 -0.246991 -2.778479 -2.477451 79 6 0 1.019093 -2.273070 -2.919897 80 6 0 1.090600 -0.909625 -3.368940 81 6 0 2.346501 -0.264647 -3.385048 82 6 0 2.421285 1.109674 -2.968143 83 6 0 3.693100 1.612134 -2.556381 84 6 0 3.741997 2.478949 -1.445902 85 6 0 2.524525 2.872553 -0.808868 86 6 0 2.520619 2.904719 0.659180 87 6 0 3.735208 2.541606 1.318506 88 6 0 3.690253 1.712432 2.461219 89 6 0 2.421806 1.216660 2.896499 90 6 0 2.350237 -0.137164 3.375974 91 6 0 3.549394 -0.920277 3.376822 92 6 0 3.480383 -2.276756 2.984673 93 6 0 2.212711 -2.823221 2.602439 94 6 0 2.168335 -3.703882 1.464825 95 6 0 3.395369 -3.975883 0.776617 96 6 0 3.393911 -4.002305 -0.637260 97 6 0 2.165568 -3.754756 -1.331954 98 6 0 2.208146 -2.917229 -2.501928 99 6 0 3.474799 -2.389412 -2.910508 100 6 0 3.544505 -1.050714 -3.359329 101 6 0 4.827931 -0.408606 -3.395618 102 6 0 4.905158 0.966183 -2.980448 103 6 0 6.160672 1.505362 -2.614413 104 6 0 6.211829 2.386959 -1.465696 105 6 0 5.003855 2.662305 -0.784516 106 6 0 5.000997 2.696123 0.652845 107 6 0 6.208817 2.448807 1.345061 108 6 0 6.158496 1.613714 2.527551 109 6 0 4.902608 1.085832 2.910284 110 6 0 4.830045 -0.272360 3.380580 111 6 0 6.015578 -1.045140 3.439045 112 6 0 5.945463 -2.430336 3.026201 113 6 0 4.695212 -2.936674 2.596226 114 6 0 4.651270 -3.812868 1.454030 115 6 0 5.860386 -4.137177 0.792548 116 6 0 5.858453 -4.166596 -0.653771 117 6 0 4.647818 -3.866757 -1.324049 118 6 0 4.689691 -3.037083 -2.500588 119 6 0 5.939601 -2.552860 -2.955533 120 6 0 6.011639 -1.185806 -3.424755 121 6 0 7.252087 -0.474177 -3.514725 122 6 0 7.324955 0.839781 -3.118774 123 6 0 7.429110 2.638320 -0.751444 124 6 0 7.427401 2.669044 0.621996 125 6 0 7.323754 0.970598 3.057724 126 6 0 7.254552 -0.327926 3.502130 127 6 0 7.112038 -3.169888 2.640845 128 6 0 7.070690 -4.002909 1.549927 129 6 0 7.066379 -4.066243 -1.419862 130 6 0 7.105687 -3.279240 -2.544534 131 1 0 8.286738 1.353358 -3.098964 132 1 0 8.155793 -1.007757 -3.810995 133 1 0 8.368435 2.710097 -1.300674 134 1 0 8.365442 2.764963 1.169691 135 1 0 8.284120 1.485845 3.019987 136 1 0 8.159253 -0.847756 3.818979 137 1 0 8.053718 -2.995231 3.162183 138 1 0 7.979249 -4.493447 1.199310 139 1 0 7.975116 -4.544114 -1.052570 140 1 0 8.045692 -3.129025 -3.076404 141 1 0 -8.416164 -0.134233 -3.815109 142 1 0 -8.298627 2.228134 -3.105066 143 1 0 -8.239239 3.586740 -1.307437 144 1 0 -8.233293 3.639270 1.162624 145 1 0 -8.288517 2.356391 3.011089 146 1 0 -8.409918 0.022779 3.809704 147 1 0 -8.529366 -2.124630 3.155953 148 1 0 -8.610825 -3.622578 1.193277 149 1 0 -8.610333 -3.671327 -1.059097 150 1 0 -8.530424 -2.255066 -3.081566 151 6 0 1.189999 5.817469 -0.672009 152 6 0 1.233166 5.988924 0.772628 153 6 0 2.472956 6.429515 1.359374 154 6 0 3.546069 6.776443 0.583853 155 6 0 3.477978 6.656585 -0.832625 156 6 0 2.344386 6.158316 -1.430623 157 1 0 2.523392 6.517777 2.441789 158 1 0 4.459676 7.138168 1.048204 159 1 0 4.334927 6.938944 -1.438184 160 1 0 2.306829 6.035003 -2.510156 161 6 0 0.083430 5.173302 -1.280351 162 6 0 0.165451 5.635452 1.570817 163 1 0 -0.903303 5.346981 -0.864584 164 1 0 0.081315 5.127922 -2.368114 165 1 0 0.262090 5.651822 2.653163 166 1 0 -0.833669 5.491392 1.187084 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0216560 0.0113524 0.0103394 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: 6-31G (6D, 7F) There are 1298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1298 basis functions, 3148 primitive gaussians, 1298 cartesian basis functions 428 alpha electrons 428 beta electrons nuclear repulsion energy 31349.0486793173 Hartrees. NAtoms= 166 NActive= 166 NUniq= 166 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1298 RedAO= T NBF= 1298 NBsUse= 1298 1.00D-06 NBFU= 1298 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: -0.344D-15 EnCoef did 100 forward-backward iterations Rare condition: small coef for last iteration: 0.000D+00 EnCoef did 100 forward-backward iterations Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -5274.51589971 A.U. after 29 cycles Convg = 0.6796D-08 -V/T = 2.0051 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.013357776 RMS 0.002882128 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) There are 396 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 396 basis functions, 744 primitive gaussians, 396 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1971.2280136406 Hartrees. NAtoms= 166 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 396 RedAO= T NBF= 396 NBsUse= 396 1.00D-06 NBFU= 396 Initial guess read from the read-write file. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=3121628325. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -925.183124738 A.U. after 14 cycles Convg = 0.9330D-08 -V/T = 2.0098 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.087738761 RMS 0.014613040 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: 6-31G (6D, 7F) There are 252 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 252 basis functions, 600 primitive gaussians, 252 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1971.2280136406 Hartrees. NAtoms= 166 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 252 RedAO= T NBF= 252 NBsUse= 252 1.00D-06 NBFU= 252 Initial guess read from the read-write file. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=516785913. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -924.972922807 A.U. after 15 cycles Convg = 0.4150D-08 -V/T = 2.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.087691924 RMS 0.014394731 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: -924.972922807230 ONIOM: gridpoint 2 method: high system: model energy: -925.183124738415 ONIOM: gridpoint 3 method: low system: real energy: -5274.515899707938 ONIOM: extrapolated energy = -5274.726101639124 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-2.69571135D-01 1.09162491D+00-4.53575874D-03 ONIOM: Dipole moment (Debye): X= -0.6852 Y= 2.7746 Z= -0.0115 Tot= 2.8580 ONIOM: Integrating ONIOM file 5 number 695 Rotating derivatives to standard orientation. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003539804 -0.001777418 0.003828536 2 6 0.003190150 0.003822763 0.002109719 3 6 0.000601057 0.001598021 0.002728461 4 6 0.000444492 0.002728292 0.000848743 5 6 0.003270776 0.003193605 0.002843682 6 6 0.003261772 0.003307170 -0.002682665 7 6 0.000361237 0.002793065 -0.000693680 8 6 0.000752446 0.001766773 -0.002702786 9 6 0.003132772 0.003959092 -0.001931849 10 6 0.003542919 -0.001627001 -0.003896226 11 6 0.000799129 0.000251846 -0.002911260 12 6 0.000883313 -0.001716193 -0.002438573 13 6 0.003502844 -0.000522278 -0.004219258 14 6 0.003696094 -0.004001039 0.000352160 15 6 0.000874280 -0.002828813 -0.001091336 16 6 0.000884789 -0.002874017 0.000979657 17 6 0.003695884 -0.003996647 -0.000573089 18 6 0.003498725 -0.000726584 0.004172385 19 6 0.000876958 -0.001834389 0.002363117 20 6 0.000836443 0.000095038 0.002914778 21 6 -0.002190444 0.001012469 -0.000324550 22 6 -0.001805869 -0.001470268 0.000356111 23 6 -0.000344296 -0.000308241 0.003209073 24 6 0.001851608 0.004750117 0.001638389 25 6 -0.002122589 0.000269157 -0.001162419 26 6 -0.001846156 0.000415414 0.001174097 27 6 0.001696461 0.005455202 -0.000846148 28 6 0.000024223 -0.000488122 -0.003492558 29 6 -0.001959888 -0.001376141 -0.000336466 30 6 -0.002203728 0.000897891 0.000376140 31 6 -0.000058091 0.002471022 -0.001762182 32 6 0.000152370 -0.003113020 -0.000441270 33 6 -0.002031500 -0.000809092 0.000852159 34 6 -0.002058882 0.000436973 -0.000965440 35 6 0.000094357 -0.001157185 -0.002905436 36 6 0.000076424 -0.001224050 0.002877603 37 6 -0.002072161 0.000383209 0.000929779 38 6 -0.001974121 -0.000749375 -0.000877716 39 6 0.000075477 -0.003148108 0.000296325 40 6 0.000023459 0.002288136 0.001846411 41 6 0.002476190 0.001331289 0.000280661 42 6 0.005358112 -0.000476523 0.003480265 43 6 -0.006914000 0.001313872 -0.006123372 44 6 -0.011109798 -0.003591196 0.001944104 45 6 0.002568565 -0.001616698 -0.011410811 46 6 0.002409684 -0.003406153 0.011197612 47 6 -0.010068371 -0.002344602 -0.002765395 48 6 -0.007094806 0.000162472 0.006055901 49 6 0.004540075 0.000033564 -0.003332572 50 6 0.002629794 0.001307632 -0.000342408 51 6 -0.002446082 -0.000529530 -0.000194532 52 6 -0.002405450 0.000244769 -0.000815832 53 6 0.002643967 -0.000598695 0.000591900 54 6 0.002469082 0.000335598 -0.001005585 55 6 -0.002374918 -0.000583854 0.000630898 56 6 -0.002381816 -0.000552835 -0.000596628 57 6 0.002443644 0.000309952 0.000944112 58 6 0.002682358 -0.000571715 -0.000554345 59 6 -0.002436288 0.000349960 0.000750403 60 6 -0.002192007 -0.000722729 0.000346503 61 6 0.000301438 -0.004476403 0.001964782 62 6 -0.000880537 0.010770946 -0.006318513 63 6 0.007756955 0.001779302 -0.005934415 64 6 0.009951310 -0.002228971 0.001142982 65 6 0.000790868 -0.001617374 0.011576910 66 6 0.000312617 -0.002692115 -0.008866331 67 6 0.009314207 -0.001367561 -0.002188249 68 6 0.007498728 0.000925557 0.005675359 69 6 -0.000804520 0.010826785 0.006880832 70 6 0.000326322 -0.004929829 -0.002812825 71 6 0.002415737 -0.000297032 -0.000226201 72 6 0.002378759 0.000528845 -0.000792000 73 6 -0.000053442 0.001073944 -0.004115238 74 6 0.000217247 -0.003767425 0.001876837 75 6 0.002413973 -0.000345217 0.000665033 76 6 0.002438289 -0.000331134 -0.000630291 77 6 0.000197171 -0.003626841 -0.001976665 78 6 -0.000040361 0.000888616 0.004108058 79 6 0.002392637 0.000674963 0.000698164 80 6 0.002185397 -0.000551249 0.000446020 81 6 -0.002490273 0.000981837 0.000197206 82 6 -0.005418564 -0.001005521 0.003700579 83 6 0.000491347 -0.000285609 0.003024097 84 6 -0.002353728 0.004425064 0.001176335 85 6 -0.002235786 -0.001765738 -0.010203931 86 6 -0.002000490 -0.002994206 0.010675211 87 6 -0.002184956 0.004949426 -0.000811563 88 6 0.000104163 -0.000467625 -0.003330115 89 6 -0.004549383 -0.000451776 -0.003387754 90 6 -0.002651703 0.000967722 -0.000300166 91 6 -0.000252716 0.002430094 -0.001782913 92 6 0.000248386 -0.003097294 -0.000425460 93 6 -0.002568360 -0.000901140 0.000576271 94 6 -0.002480429 0.000097246 -0.000981305 95 6 0.000060822 -0.001151575 -0.002911874 96 6 0.000084980 -0.001211024 0.002875707 97 6 -0.002482495 0.000068382 0.000908180 98 6 -0.002603422 -0.000890216 -0.000532810 99 6 0.000335842 -0.003148668 0.000283317 100 6 -0.000319840 0.002249275 0.001877687 101 6 0.002142045 0.001320929 -0.000382425 102 6 0.001818461 -0.001353413 0.000408018 103 6 -0.000747456 0.001389470 0.002711311 104 6 -0.000665869 0.002760987 0.000725841 105 6 0.002034230 0.000538951 -0.001065759 106 6 0.001801007 0.000677785 0.001213209 107 6 -0.000591553 0.002762512 -0.000588098 108 6 -0.000907532 0.001588711 -0.002674079 109 6 0.001970961 -0.001184209 -0.000416309 110 6 0.002161946 0.001139889 0.000422861 111 6 -0.000891470 0.000138422 -0.002934768 112 6 -0.000645951 -0.001808102 -0.002452167 113 6 0.002083186 -0.000641259 0.000827189 114 6 0.002023969 0.000662757 -0.000964727 115 6 -0.000585306 -0.002835590 -0.001086703 116 6 -0.000587158 -0.002903713 0.000980807 117 6 0.002008542 0.000605309 0.000934824 118 6 0.002033165 -0.000598802 -0.000830709 119 6 -0.000642800 -0.001884039 0.002316969 120 6 -0.000955093 -0.000069162 0.002939658 121 6 -0.003282347 -0.002225483 0.003842113 122 6 -0.003543089 0.003524990 0.002120513 123 6 -0.003571956 0.002780520 0.002890408 124 6 -0.003586406 0.002941399 -0.002729646 125 6 -0.003511030 0.003643989 -0.001960474 126 6 -0.003323906 -0.002057596 -0.003896360 127 6 -0.003429441 -0.000903651 -0.004260091 128 6 -0.003234249 -0.004442586 0.000394174 129 6 -0.003234488 -0.004435013 -0.000618064 130 6 -0.003391340 -0.001124106 0.004205732 131 1 0.002566498 -0.003644041 -0.001330490 132 1 0.002235911 0.002537947 -0.003200707 133 1 0.002476588 -0.002124624 -0.003275654 134 1 0.002474920 -0.002328612 0.003179486 135 1 0.002561335 -0.003694160 0.001194972 136 1 0.002228630 0.002399001 0.003285537 137 1 0.002373462 0.000020010 0.004023976 138 1 0.002173245 0.003960700 -0.001146224 139 1 0.002175920 0.003894432 0.001310689 140 1 0.002355446 0.000196277 -0.004031036 141 1 -0.002499914 0.002285038 -0.003222936 142 1 -0.002190375 -0.003880710 -0.001325114 143 1 -0.002259991 -0.002383600 -0.003289679 144 1 -0.002244284 -0.002561642 0.003201817 145 1 -0.002183593 -0.003930729 0.001195125 146 1 -0.002490887 0.002159353 0.003296180 147 1 -0.002364705 -0.000227859 0.004017178 148 1 -0.002575615 0.003710987 -0.001153070 149 1 -0.002574990 0.003647225 0.001312640 150 1 -0.002359809 -0.000053502 -0.004029217 151 6 0.001894301 -0.000702468 0.001619636 152 6 0.001329628 -0.000806860 -0.001673192 153 6 -0.000755517 0.000961289 0.000104375 154 6 0.000301966 -0.000220233 -0.001197617 155 6 0.000182066 -0.000606363 0.001161353 156 6 -0.001007611 0.000498532 0.000063254 157 1 0.000009910 -0.000048363 0.000156431 158 1 0.000134248 -0.000058772 0.000147505 159 1 0.000183403 -0.000024948 -0.000184180 160 1 -0.000033660 -0.000048043 -0.000134721 161 6 -0.001953775 0.004377397 -0.001072276 162 6 -0.000754609 0.002873662 -0.000088768 163 1 0.000349922 -0.000273797 0.000193520 164 1 0.000044497 -0.000511211 -0.000488423 165 1 0.000107689 0.000121824 0.000222936 166 1 -0.000275988 -0.000101348 -0.000240803 ------------------------------------------------------------------- Cartesian Forces: Max 0.011576910 RMS 0.002828904 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007694956 RMS 0.001339267 Search for a saddle point. Step number 2 out of a maximum of 996 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.01647 0.00192 0.00378 0.00437 0.00666 Eigenvalues --- 0.00951 0.01089 0.01105 0.01132 0.01150 Eigenvalues --- 0.01161 0.01261 0.01375 0.01432 0.01469 Eigenvalues --- 0.01473 0.01478 0.01479 0.01484 0.01495 Eigenvalues --- 0.01501 0.01528 0.01547 0.01571 0.01577 Eigenvalues --- 0.01582 0.01590 0.01592 0.01595 0.01606 Eigenvalues --- 0.01612 0.01644 0.01649 0.01692 0.01711 Eigenvalues --- 0.01714 0.01733 0.01755 0.01766 0.01777 Eigenvalues --- 0.01786 0.01801 0.01805 0.01808 0.01825 Eigenvalues --- 0.01843 0.01863 0.01888 0.01895 0.01908 Eigenvalues --- 0.01916 0.01918 0.01922 0.01922 0.01927 Eigenvalues --- 0.01933 0.01939 0.01942 0.01951 0.01957 Eigenvalues --- 0.01969 0.01993 0.01996 0.02010 0.02036 Eigenvalues --- 0.02047 0.02053 0.02059 0.02063 0.02065 Eigenvalues --- 0.02075 0.02081 0.02089 0.02113 0.02118 Eigenvalues --- 0.02139 0.02143 0.02152 0.02165 0.02178 Eigenvalues --- 0.02202 0.02203 0.02215 0.02227 0.02231 Eigenvalues --- 0.02232 0.02234 0.02238 0.02240 0.02243 Eigenvalues --- 0.02247 0.02249 0.02255 0.02260 0.02271 Eigenvalues --- 0.02282 0.02288 0.02303 0.02310 0.02316 Eigenvalues --- 0.02331 0.02341 0.02345 0.02351 0.02367 Eigenvalues --- 0.02377 0.02395 0.02403 0.02411 0.02441 Eigenvalues --- 0.02460 0.02470 0.02523 0.02529 0.02534 Eigenvalues --- 0.02558 0.02570 0.02574 0.02583 0.02590 Eigenvalues --- 0.02591 0.02596 0.02597 0.02619 0.02623 Eigenvalues --- 0.02627 0.02657 0.02664 0.02673 0.02688 Eigenvalues --- 0.02697 0.02728 0.02735 0.02739 0.02784 Eigenvalues --- 0.02842 0.02855 0.02867 0.02903 0.02912 Eigenvalues --- 0.02959 0.02977 0.03042 0.03056 0.03073 Eigenvalues --- 0.03119 0.03156 0.03241 0.03253 0.03367 Eigenvalues --- 0.03391 0.03492 0.03803 0.03817 0.04329 Eigenvalues --- 0.05025 0.05158 0.06382 0.06619 0.06679 Eigenvalues --- 0.07667 0.08546 0.09165 0.09229 0.10278 Eigenvalues --- 0.11052 0.11209 0.11369 0.11421 0.11444 Eigenvalues --- 0.11447 0.11524 0.11688 0.11741 0.11762 Eigenvalues --- 0.11794 0.11854 0.11876 0.12084 0.12228 Eigenvalues --- 0.12253 0.12268 0.12302 0.12521 0.12579 Eigenvalues --- 0.12598 0.12623 0.12630 0.12716 0.12763 Eigenvalues --- 0.12777 0.12783 0.12796 0.12878 0.13510 Eigenvalues --- 0.13638 0.13855 0.13927 0.13988 0.14140 Eigenvalues --- 0.14198 0.14221 0.14325 0.14391 0.14454 Eigenvalues --- 0.14586 0.14676 0.14725 0.14857 0.14890 Eigenvalues --- 0.14972 0.14999 0.15093 0.15145 0.15422 Eigenvalues --- 0.15641 0.15760 0.15925 0.15988 0.16077 Eigenvalues --- 0.16107 0.16207 0.16225 0.16561 0.16598 Eigenvalues --- 0.16693 0.16760 0.16895 0.17038 0.17141 Eigenvalues --- 0.17247 0.17290 0.17413 0.17453 0.17484 Eigenvalues --- 0.17569 0.17642 0.17684 0.17734 0.17793 Eigenvalues --- 0.17852 0.17911 0.18078 0.18135 0.18199 Eigenvalues --- 0.18343 0.18470 0.18650 0.18702 0.18757 Eigenvalues --- 0.18761 0.18819 0.18886 0.18899 0.18999 Eigenvalues --- 0.19083 0.19128 0.19142 0.19199 0.19243 Eigenvalues --- 0.19267 0.19287 0.19326 0.19371 0.19497 Eigenvalues --- 0.19557 0.19617 0.19654 0.19719 0.19905 Eigenvalues --- 0.19914 0.19946 0.20019 0.20196 0.20344 Eigenvalues --- 0.20515 0.20614 0.21072 0.21093 0.21150 Eigenvalues --- 0.21318 0.21528 0.21728 0.21768 0.21827 Eigenvalues --- 0.22050 0.22134 0.22143 0.22208 0.22280 Eigenvalues --- 0.22531 0.22590 0.22643 0.22712 0.22857 Eigenvalues --- 0.22968 0.23032 0.23112 0.23169 0.23367 Eigenvalues --- 0.23572 0.23838 0.23897 0.24026 0.24238 Eigenvalues --- 0.24547 0.24705 0.24743 0.24963 0.25053 Eigenvalues --- 0.25241 0.25321 0.25437 0.25606 0.25805 Eigenvalues --- 0.25985 0.26152 0.26398 0.26618 0.26782 Eigenvalues --- 0.26849 0.27184 0.27364 0.27424 0.27499 Eigenvalues --- 0.27640 0.27846 0.27936 0.27999 0.28036 Eigenvalues --- 0.28178 0.28324 0.28351 0.28484 0.28604 Eigenvalues --- 0.28624 0.28678 0.28779 0.28914 0.28974 Eigenvalues --- 0.29017 0.29091 0.29360 0.29466 0.29531 Eigenvalues --- 0.29617 0.29728 0.29743 0.29800 0.29965 Eigenvalues --- 0.30179 0.30316 0.30348 0.30450 0.30524 Eigenvalues --- 0.30607 0.30692 0.30830 0.31013 0.31203 Eigenvalues --- 0.31331 0.31490 0.31864 0.32009 0.32068 Eigenvalues --- 0.32260 0.32322 0.32625 0.33011 0.33101 Eigenvalues --- 0.33107 0.33123 0.33202 0.33205 0.33249 Eigenvalues --- 0.33294 0.33314 0.33324 0.33369 0.33465 Eigenvalues --- 0.33523 0.33549 0.33573 0.33595 0.33642 Eigenvalues --- 0.33656 0.33707 0.33709 0.33744 0.33908 Eigenvalues --- 0.33927 0.33964 0.34145 0.34261 0.34316 Eigenvalues --- 0.34474 0.34519 0.34655 0.34694 0.34911 Eigenvalues --- 0.35079 0.35409 0.35423 0.35431 0.35549 Eigenvalues --- 0.35563 0.35649 0.35660 0.35716 0.35763 Eigenvalues --- 0.35822 0.35904 0.35982 0.36116 0.36130 Eigenvalues --- 0.36318 0.36417 0.36592 0.36602 0.36871 Eigenvalues --- 0.37034 0.37291 0.38242 0.38573 0.38925 Eigenvalues --- 0.38984 0.39033 0.39362 0.39562 0.39719 Eigenvalues --- 0.39773 0.40106 0.40359 0.40394 0.40458 Eigenvalues --- 0.40579 0.40700 0.40955 0.41083 0.41252 Eigenvalues --- 0.41300 0.41438 0.41604 0.41764 0.41834 Eigenvalues --- 0.42012 0.42122 0.42223 0.42406 0.42436 Eigenvalues --- 0.42546 0.42682 0.42844 0.42972 0.43034 Eigenvalues --- 0.43170 0.43306 0.43498 0.43564 0.43708 Eigenvalues --- 0.43816 0.43859 0.43892 0.43951 0.43985 Eigenvalues --- 0.44005 0.44063 0.44211 0.44786 0.44914 Eigenvalues --- 0.45013 0.45141 0.45189 0.46513 0.46632 Eigenvalues --- 0.46667 0.46718 0.46937 0.47832 0.48190 Eigenvalues --- 0.50140 0.50531 0.50563 0.50618 0.50632 Eigenvalues --- 0.51607 0.51758 0.51839 0.51908 0.51957 Eigenvalues --- 0.51971 0.52016 Eigenvectors required to have negative eigenvalues: R112 R114 R113 D798 R116 1 0.55097 0.31875 0.22299 -0.18862 0.18608 D801 D826 A436 D825 A432 1 -0.16955 -0.16462 0.14258 -0.13919 0.13767 RFO step: Lambda0=6.027950945D-04 Lambda=-1.35670096D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01375050 RMS(Int)= 0.00024115 Iteration 2 RMS(Cart)= 0.00031310 RMS(Int)= 0.00008613 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00008613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59700 0.00190 0.00000 0.00629 0.00631 2.60331 R2 2.70759 0.00215 0.00000 -0.00077 -0.00077 2.70682 R3 2.06069 -0.00398 0.00000 -0.01102 -0.01102 2.04966 R4 2.70733 0.00209 0.00000 -0.00044 -0.00042 2.70691 R5 2.06072 -0.00397 0.00000 -0.01098 -0.01098 2.04974 R6 2.73826 0.00536 0.00000 0.01652 0.01651 2.75477 R7 2.67344 0.00285 0.00000 0.00767 0.00766 2.68110 R8 2.70881 0.00218 0.00000 -0.00093 -0.00092 2.70789 R9 2.67195 0.00264 0.00000 0.00844 0.00843 2.68038 R10 2.59637 0.00184 0.00000 0.00639 0.00642 2.60279 R11 2.06064 -0.00395 0.00000 -0.01090 -0.01090 2.04973 R12 2.70945 0.00222 0.00000 -0.00084 -0.00083 2.70863 R13 2.06060 -0.00396 0.00000 -0.01094 -0.01094 2.04967 R14 2.73798 0.00540 0.00000 0.01667 0.01666 2.75464 R15 2.67165 0.00261 0.00000 0.00814 0.00814 2.67979 R16 2.70660 0.00205 0.00000 -0.00079 -0.00077 2.70583 R17 2.67417 0.00296 0.00000 0.00833 0.00831 2.68247 R18 2.59727 0.00195 0.00000 0.00648 0.00650 2.60378 R19 2.06074 -0.00397 0.00000 -0.01100 -0.01100 2.04974 R20 2.70732 0.00218 0.00000 -0.00081 -0.00081 2.70651 R21 2.06063 -0.00396 0.00000 -0.01098 -0.01098 2.04964 R22 2.73513 0.00548 0.00000 0.01525 0.01526 2.75039 R23 2.67654 0.00302 0.00000 0.00832 0.00831 2.68485 R24 2.70948 0.00220 0.00000 -0.00038 -0.00037 2.70911 R25 2.67531 0.00302 0.00000 0.00797 0.00795 2.68326 R26 2.59516 0.00195 0.00000 0.00602 0.00605 2.60121 R27 2.06063 -0.00397 0.00000 -0.01102 -0.01102 2.04961 R28 2.70975 0.00229 0.00000 -0.00024 -0.00022 2.70953 R29 2.06063 -0.00396 0.00000 -0.01097 -0.01097 2.04966 R30 2.73407 0.00554 0.00000 0.01538 0.01539 2.74947 R31 2.67558 0.00299 0.00000 0.00757 0.00756 2.68315 R32 2.70954 0.00228 0.00000 -0.00030 -0.00028 2.70926 R33 2.67565 0.00301 0.00000 0.00762 0.00761 2.68326 R34 2.59518 0.00194 0.00000 0.00602 0.00605 2.60123 R35 2.06064 -0.00397 0.00000 -0.01099 -0.01099 2.04966 R36 2.70957 0.00220 0.00000 -0.00030 -0.00028 2.70929 R37 2.06063 -0.00397 0.00000 -0.01100 -0.01100 2.04962 R38 2.73504 0.00544 0.00000 0.01522 0.01523 2.75028 R39 2.67495 0.00301 0.00000 0.00784 0.00782 2.68277 R40 2.67637 0.00304 0.00000 0.00848 0.00847 2.68484 R41 2.71771 0.00288 0.00000 0.00578 0.00575 2.72346 R42 2.71283 0.00036 0.00000 0.00154 0.00150 2.71433 R43 2.71640 0.00061 0.00000 0.00256 0.00259 2.71899 R44 2.66455 0.00397 0.00000 0.01249 0.01252 2.67707 R45 2.69913 -0.00011 0.00000 -0.00429 -0.00425 2.69489 R46 2.71474 -0.00010 0.00000 0.00076 0.00078 2.71552 R47 2.69994 0.00238 0.00000 0.00359 0.00360 2.70354 R48 2.71679 0.00227 0.00000 0.00735 0.00732 2.72410 R49 2.71867 0.00020 0.00000 0.00133 0.00133 2.72001 R50 2.67043 0.00437 0.00000 0.01478 0.01481 2.68524 R51 2.69837 0.00241 0.00000 0.00200 0.00204 2.70040 R52 2.71528 0.00053 0.00000 0.00158 0.00161 2.71689 R53 2.70065 -0.00004 0.00000 -0.00295 -0.00293 2.69772 R54 2.71907 0.00297 0.00000 0.00624 0.00622 2.72529 R55 2.71241 0.00034 0.00000 0.00151 0.00147 2.71388 R56 2.67184 0.00518 0.00000 0.01231 0.01229 2.68413 R57 2.70579 0.00045 0.00000 -0.00155 -0.00157 2.70422 R58 2.71393 0.00051 0.00000 0.00116 0.00115 2.71508 R59 2.70628 0.00035 0.00000 -0.00066 -0.00067 2.70561 R60 2.72147 0.00322 0.00000 0.00545 0.00540 2.72687 R61 2.71419 0.00057 0.00000 0.00174 0.00172 2.71591 R62 2.67235 0.00505 0.00000 0.01153 0.01149 2.68384 R63 2.70756 0.00040 0.00000 -0.00132 -0.00133 2.70622 R64 2.71389 0.00055 0.00000 0.00168 0.00167 2.71556 R65 2.70724 0.00044 0.00000 -0.00139 -0.00140 2.70583 R66 2.72157 0.00322 0.00000 0.00552 0.00548 2.72705 R67 2.71462 0.00057 0.00000 0.00143 0.00141 2.71603 R68 2.67145 0.00511 0.00000 0.01207 0.01206 2.68351 R69 2.70544 0.00031 0.00000 -0.00093 -0.00095 2.70448 R70 2.70776 0.00055 0.00000 -0.00092 -0.00093 2.70682 R71 2.71767 0.00192 0.00000 0.00122 0.00122 2.71889 R72 2.66831 0.00259 0.00000 0.00873 0.00866 2.67697 R73 2.67848 0.00659 0.00000 0.01860 0.01868 2.69716 R74 2.71324 -0.00338 0.00000 -0.02136 -0.02133 2.69192 R75 2.72626 -0.00423 0.00000 -0.01402 -0.01409 2.71216 R76 2.64350 0.00427 0.00000 0.01613 0.01614 2.65963 R77 2.82000 -0.00465 0.00000 -0.01271 -0.01232 2.80768 R78 4.91110 0.00002 0.00000 -0.00523 -0.00542 4.90567 R79 2.77908 -0.00451 0.00000 -0.03143 -0.03143 2.74764 R80 5.06049 -0.00018 0.00000 0.00308 0.00326 5.06375 R81 2.66063 0.00484 0.00000 0.01768 0.01766 2.67830 R82 2.72660 -0.00295 0.00000 -0.01834 -0.01831 2.70829 R83 2.73536 -0.00498 0.00000 -0.02301 -0.02301 2.71236 R84 5.04081 0.00083 0.00000 0.01637 0.01630 5.05711 R85 2.67243 0.00588 0.00000 0.01590 0.01594 2.68837 R86 2.71868 -0.00412 0.00000 -0.01596 -0.01594 2.70274 R87 2.71807 0.00204 0.00000 0.00161 0.00161 2.71969 R88 2.67080 0.00263 0.00000 0.00955 0.00951 2.68031 R89 2.71713 0.00221 0.00000 0.00240 0.00239 2.71953 R90 2.71068 0.00006 0.00000 -0.00334 -0.00338 2.70730 R91 2.67515 0.00304 0.00000 0.00845 0.00843 2.68358 R92 2.70961 0.00016 0.00000 -0.00011 -0.00012 2.70949 R93 2.72037 0.00235 0.00000 0.00301 0.00299 2.72336 R94 2.67541 0.00321 0.00000 0.00943 0.00942 2.68484 R95 2.71837 0.00210 0.00000 0.00321 0.00320 2.72157 R96 2.71163 0.00032 0.00000 -0.00014 -0.00014 2.71150 R97 2.67490 0.00316 0.00000 0.00922 0.00921 2.68411 R98 2.71121 0.00034 0.00000 -0.00021 -0.00022 2.71100 R99 2.72041 0.00236 0.00000 0.00303 0.00301 2.72342 R100 2.67482 0.00311 0.00000 0.00841 0.00839 2.68321 R101 2.71599 0.00218 0.00000 0.00172 0.00171 2.71770 R102 2.70857 0.00017 0.00000 -0.00022 -0.00024 2.70833 R103 2.71412 0.00040 0.00000 -0.00188 -0.00192 2.71219 R104 2.67065 0.00744 0.00000 0.01478 0.01482 2.68546 R105 2.71384 0.00038 0.00000 -0.00174 -0.00179 2.71205 R106 2.72814 -0.00462 0.00000 -0.01546 -0.01553 2.71261 R107 2.71283 -0.00322 0.00000 -0.02049 -0.02045 2.69238 R108 2.67753 0.00638 0.00000 0.01883 0.01890 2.69643 R109 2.81088 -0.00557 0.00000 -0.01186 -0.01162 2.79926 R110 2.64336 0.00454 0.00000 0.01429 0.01433 2.65769 R111 2.79036 0.00332 0.00000 0.03215 0.03214 2.82250 R112 3.80023 0.00208 0.00000 -0.11056 -0.11064 3.68959 R113 4.43005 0.00057 0.00000 -0.04847 -0.04858 4.38147 R114 4.64752 -0.00012 0.00000 -0.09738 -0.09724 4.55028 R115 2.72778 -0.00537 0.00000 -0.02167 -0.02166 2.70612 R116 4.97253 0.00111 0.00000 0.00850 0.00856 4.98110 R117 2.72689 -0.00306 0.00000 -0.01707 -0.01708 2.70981 R118 2.66207 0.00466 0.00000 0.01712 0.01711 2.67918 R119 2.71892 -0.00457 0.00000 -0.01672 -0.01672 2.70220 R120 2.67123 0.00579 0.00000 0.01581 0.01584 2.68708 R121 2.67492 0.00769 0.00000 0.01763 0.01765 2.69258 R122 2.71003 0.00013 0.00000 -0.00351 -0.00354 2.70649 R123 2.71761 0.00219 0.00000 0.00248 0.00247 2.72008 R124 2.67093 0.00260 0.00000 0.00961 0.00956 2.68049 R125 2.70931 0.00015 0.00000 -0.00010 -0.00011 2.70920 R126 2.67495 0.00307 0.00000 0.00834 0.00832 2.68327 R127 2.67807 0.00451 0.00000 0.01348 0.01348 2.69155 R128 2.71135 0.00035 0.00000 -0.00018 -0.00018 2.71117 R129 2.71852 0.00209 0.00000 0.00314 0.00313 2.72165 R130 2.67549 0.00321 0.00000 0.00947 0.00946 2.68495 R131 2.71102 0.00034 0.00000 -0.00021 -0.00021 2.71080 R132 2.67491 0.00318 0.00000 0.00922 0.00922 2.68413 R133 2.67676 0.00448 0.00000 0.01279 0.01279 2.68955 R134 2.70842 0.00019 0.00000 -0.00021 -0.00022 2.70820 R135 2.71604 0.00215 0.00000 0.00166 0.00166 2.71770 R136 2.67481 0.00311 0.00000 0.00846 0.00843 2.68324 R137 2.66816 0.00256 0.00000 0.00872 0.00866 2.67682 R138 2.71763 0.00192 0.00000 0.00135 0.00136 2.71900 R139 2.70817 0.00050 0.00000 -0.00083 -0.00083 2.70733 R140 2.69876 -0.00053 0.00000 -0.00419 -0.00418 2.69457 R141 2.66372 0.00386 0.00000 0.01245 0.01245 2.67618 R142 2.71633 0.00070 0.00000 0.00275 0.00278 2.71911 R143 2.70104 0.00244 0.00000 0.00293 0.00298 2.70401 R144 2.71446 0.00002 0.00000 0.00037 0.00038 2.71485 R145 2.77489 -0.00482 0.00000 -0.02960 -0.02959 2.74530 R146 2.70025 0.00230 0.00000 0.00245 0.00249 2.70275 R147 2.66936 0.00420 0.00000 0.01448 0.01451 2.68388 R148 2.71832 0.00015 0.00000 0.00154 0.00154 2.71986 R149 2.70186 -0.00016 0.00000 -0.00243 -0.00244 2.69942 R150 2.71496 0.00056 0.00000 0.00189 0.00191 2.71687 R151 2.71744 0.00197 0.00000 0.00164 0.00164 2.71908 R152 2.70650 0.00047 0.00000 -0.00142 -0.00143 2.70506 R153 2.67153 0.00516 0.00000 0.01217 0.01215 2.68367 R154 2.71219 0.00036 0.00000 0.00142 0.00139 2.71357 R155 2.70681 0.00035 0.00000 -0.00055 -0.00057 2.70624 R156 2.71371 0.00054 0.00000 0.00115 0.00114 2.71485 R157 2.71996 0.00238 0.00000 0.00285 0.00282 2.72278 R158 2.70781 0.00041 0.00000 -0.00135 -0.00136 2.70645 R159 2.67231 0.00510 0.00000 0.01147 0.01144 2.68375 R160 2.71408 0.00058 0.00000 0.00175 0.00173 2.71581 R161 2.70746 0.00042 0.00000 -0.00137 -0.00138 2.70608 R162 2.71380 0.00059 0.00000 0.00168 0.00166 2.71547 R163 2.72022 0.00240 0.00000 0.00298 0.00296 2.72319 R164 2.70563 0.00031 0.00000 -0.00093 -0.00095 2.70468 R165 2.67142 0.00511 0.00000 0.01203 0.01202 2.68344 R166 2.71455 0.00057 0.00000 0.00149 0.00147 2.71603 R167 2.71280 0.00035 0.00000 0.00154 0.00150 2.71430 R168 2.71777 0.00286 0.00000 0.00553 0.00549 2.72327 R169 2.67652 0.00309 0.00000 0.00867 0.00866 2.68518 R170 2.67315 0.00271 0.00000 0.00760 0.00757 2.68073 R171 2.73807 0.00542 0.00000 0.01674 0.01672 2.75479 R172 2.70761 0.00210 0.00000 -0.00051 -0.00049 2.70713 R173 2.67182 0.00265 0.00000 0.00812 0.00812 2.67994 R174 2.70905 0.00217 0.00000 -0.00077 -0.00077 2.70828 R175 2.71698 0.00233 0.00000 0.00746 0.00742 2.72439 R176 2.67191 0.00262 0.00000 0.00804 0.00804 2.67995 R177 2.73730 0.00549 0.00000 0.01654 0.01652 2.75382 R178 2.70981 0.00219 0.00000 -0.00057 -0.00056 2.70925 R179 2.67408 0.00288 0.00000 0.00824 0.00821 2.68229 R180 2.70733 0.00207 0.00000 -0.00060 -0.00057 2.70676 R181 2.71958 0.00295 0.00000 0.00627 0.00624 2.72583 R182 2.67655 0.00305 0.00000 0.00842 0.00841 2.68495 R183 2.73464 0.00548 0.00000 0.01515 0.01517 2.74981 R184 2.70794 0.00218 0.00000 -0.00073 -0.00073 2.70721 R185 2.67540 0.00304 0.00000 0.00801 0.00799 2.68339 R186 2.70985 0.00222 0.00000 -0.00025 -0.00024 2.70962 R187 2.72164 0.00324 0.00000 0.00542 0.00538 2.72702 R188 2.67561 0.00301 0.00000 0.00760 0.00759 2.68321 R189 2.73372 0.00556 0.00000 0.01521 0.01522 2.74894 R190 2.70995 0.00228 0.00000 -0.00025 -0.00023 2.70972 R191 2.67569 0.00301 0.00000 0.00764 0.00763 2.68332 R192 2.70967 0.00226 0.00000 -0.00032 -0.00031 2.70936 R193 2.72170 0.00325 0.00000 0.00549 0.00546 2.72716 R194 2.67496 0.00303 0.00000 0.00784 0.00782 2.68278 R195 2.73469 0.00547 0.00000 0.01510 0.01512 2.74981 R196 2.70983 0.00221 0.00000 -0.00021 -0.00019 2.70964 R197 2.70780 0.00213 0.00000 -0.00088 -0.00088 2.70692 R198 2.59696 0.00199 0.00000 0.00645 0.00648 2.60344 R199 2.06073 -0.00397 0.00000 -0.01101 -0.01101 2.04971 R200 2.06074 -0.00395 0.00000 -0.01093 -0.01093 2.04981 R201 2.59608 0.00185 0.00000 0.00631 0.00632 2.60240 R202 2.06070 -0.00393 0.00000 -0.01086 -0.01086 2.04984 R203 2.06066 -0.00393 0.00000 -0.01089 -0.01089 2.04977 R204 2.59688 0.00202 0.00000 0.00643 0.00646 2.60334 R205 2.06076 -0.00396 0.00000 -0.01096 -0.01096 2.04980 R206 2.06067 -0.00395 0.00000 -0.01096 -0.01096 2.04971 R207 2.59501 0.00198 0.00000 0.00607 0.00611 2.60112 R208 2.06063 -0.00397 0.00000 -0.01099 -0.01099 2.04965 R209 2.06062 -0.00396 0.00000 -0.01097 -0.01097 2.04964 R210 2.59506 0.00198 0.00000 0.00606 0.00609 2.60115 R211 2.06064 -0.00396 0.00000 -0.01098 -0.01098 2.04966 R212 2.06063 -0.00396 0.00000 -0.01096 -0.01096 2.04968 R213 2.75034 0.00132 0.00000 -0.00108 -0.00099 2.74935 R214 2.68865 0.00059 0.00000 -0.00476 -0.00475 2.68390 R215 2.67883 -0.00129 0.00000 0.01250 0.01257 2.69141 R216 2.72243 0.00043 0.00000 -0.00044 -0.00044 2.72199 R217 2.60622 -0.00130 0.00000 0.00033 0.00035 2.60657 R218 2.58649 -0.00064 0.00000 0.00041 0.00041 2.58689 R219 2.05447 -0.00015 0.00000 -0.00039 -0.00039 2.05408 R220 2.68940 0.00076 0.00000 -0.00153 -0.00154 2.68787 R221 2.05376 -0.00020 0.00000 -0.00053 -0.00053 2.05323 R222 2.59856 -0.00056 0.00000 0.00245 0.00245 2.60102 R223 2.05346 -0.00026 0.00000 -0.00080 -0.00080 2.05266 R224 2.05451 -0.00014 0.00000 -0.00033 -0.00033 2.05418 R225 2.04987 -0.00052 0.00000 0.00185 0.00190 2.05177 R226 2.05737 0.00006 0.00000 0.00052 0.00040 2.05777 R227 2.05371 -0.00022 0.00000 -0.00066 -0.00066 2.05305 R228 2.04077 -0.00004 0.00000 -0.00053 -0.00060 2.04017 A1 2.09760 0.00097 0.00000 0.00543 0.00539 2.10299 A2 2.09687 -0.00186 0.00000 -0.01632 -0.01653 2.08034 A3 2.08445 0.00079 0.00000 0.00786 0.00760 2.09205 A4 2.09728 0.00091 0.00000 0.00572 0.00571 2.10298 A5 2.09702 -0.00185 0.00000 -0.01647 -0.01669 2.08033 A6 2.08464 0.00083 0.00000 0.00777 0.00750 2.09214 A7 2.13241 0.00106 0.00000 -0.00187 -0.00193 2.13048 A8 2.04121 -0.00139 0.00000 -0.00442 -0.00446 2.03674 A9 2.05829 0.00007 0.00000 0.00069 0.00065 2.05894 A10 2.13144 0.00123 0.00000 -0.00153 -0.00158 2.12986 A11 2.06043 0.00003 0.00000 0.00053 0.00051 2.06094 A12 2.03876 -0.00152 0.00000 -0.00439 -0.00444 2.03432 A13 2.09557 0.00087 0.00000 0.00597 0.00594 2.10151 A14 2.08536 0.00087 0.00000 0.00792 0.00765 2.09301 A15 2.09781 -0.00185 0.00000 -0.01698 -0.01720 2.08061 A16 2.09643 0.00091 0.00000 0.00607 0.00604 2.10247 A17 2.09761 -0.00186 0.00000 -0.01701 -0.01723 2.08038 A18 2.08462 0.00085 0.00000 0.00780 0.00753 2.09215 A19 2.12930 0.00120 0.00000 -0.00169 -0.00175 2.12755 A20 2.03969 -0.00153 0.00000 -0.00444 -0.00449 2.03520 A21 2.06106 0.00007 0.00000 0.00078 0.00077 2.06183 A22 2.13220 0.00104 0.00000 -0.00182 -0.00187 2.13033 A23 2.05655 0.00010 0.00000 0.00073 0.00069 2.05724 A24 2.04242 -0.00140 0.00000 -0.00450 -0.00454 2.03787 A25 2.09780 0.00092 0.00000 0.00593 0.00592 2.10371 A26 2.08458 0.00082 0.00000 0.00773 0.00747 2.09204 A27 2.09653 -0.00185 0.00000 -0.01664 -0.01686 2.07968 A28 2.09725 0.00098 0.00000 0.00544 0.00540 2.10265 A29 2.09711 -0.00186 0.00000 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0.03021 0.03011 1.40422 D827 1.89197 -0.00073 0.00000 -0.01848 -0.01839 1.87358 D828 1.47261 0.00003 0.00000 -0.01537 -0.01527 1.45734 D829 -1.42369 -0.00030 0.00000 -0.01255 -0.01252 -1.43621 D830 -1.84305 0.00046 0.00000 -0.00944 -0.00940 -1.85245 Item Value Threshold Converged? Maximum Force 0.007695 0.000450 NO RMS Force 0.001339 0.000300 NO Maximum Displacement 0.119389 0.001800 NO RMS Displacement 0.013715 0.001200 NO Predicted change in Energy=-7.910584D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C138H28 Framework group C1[X(C138H28)] Deg. of freedom 492 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.461317 0.297767 -3.524713 2 6 0 -7.394658 1.616915 -3.133272 3 6 0 -6.167264 2.168113 -2.641796 4 6 0 -6.125719 3.058199 -1.488068 5 6 0 -7.309127 3.424868 -0.768027 6 6 0 -7.305559 3.456815 0.608936 7 6 0 -6.118882 3.123435 1.340461 8 6 0 -6.158552 2.284090 2.531592 9 6 0 -7.385066 1.757244 3.049598 10 6 0 -7.454374 0.455838 3.496855 11 6 0 -6.299787 -0.390388 3.451059 12 6 0 -6.376229 -1.784579 3.040318 13 6 0 -7.612062 -2.393489 2.643897 14 6 0 -7.657842 -3.232102 1.553305 15 6 0 -6.469934 -3.508366 0.799388 16 6 0 -6.469868 -3.539974 -0.655224 17 6 0 -7.657771 -3.299712 -1.421121 18 6 0 -7.612985 -2.510941 -2.548339 19 6 0 -6.378228 -1.917336 -2.970818 20 6 0 -6.304639 -0.543359 -3.445074 21 6 0 -5.043134 0.109300 -3.410570 22 6 0 -4.974429 1.489682 -3.002086 23 6 0 -3.701248 2.008706 -2.577997 24 6 0 -3.660773 2.882737 -1.463857 25 6 0 -4.894259 3.200980 -0.798891 26 6 0 -4.889736 3.235743 0.642216 27 6 0 -3.649918 2.947255 1.314077 28 6 0 -3.692611 2.115406 2.465319 29 6 0 -4.964736 1.618229 2.914248 30 6 0 -5.036871 0.257158 3.385536 31 6 0 -3.833130 -0.526080 3.385108 32 6 0 -3.907333 -1.889644 2.994388 33 6 0 -5.184047 -2.420874 2.604426 34 6 0 -5.231677 -3.302299 1.462909 35 6 0 -3.999913 -3.598781 0.784388 36 6 0 -4.000054 -3.627183 -0.635554 37 6 0 -5.231543 -3.360402 -1.326403 38 6 0 -5.184890 -2.529486 -2.505353 39 6 0 -3.908674 -2.011976 -2.916659 40 6 0 -3.836152 -0.668335 -3.370437 41 6 0 -2.563137 -0.011969 -3.389402 42 6 0 -2.492887 1.364300 -2.975853 43 6 0 -1.239608 1.911776 -2.567595 44 6 0 -1.206874 2.830704 -1.479614 45 6 0 -2.410467 3.124811 -0.812016 46 6 0 -2.406177 3.154586 0.641664 47 6 0 -1.192714 2.842743 1.304223 48 6 0 -1.234698 1.994244 2.458453 49 6 0 -2.487906 1.480220 2.893319 50 6 0 -2.559708 0.126707 3.377194 51 6 0 -1.375750 -0.654066 3.396533 52 6 0 -1.449720 -2.038044 3.009003 53 6 0 -2.705835 -2.566731 2.609863 54 6 0 -2.752945 -3.451053 1.472920 55 6 0 -1.541431 -3.759174 0.797761 56 6 0 -1.542094 -3.786998 -0.642164 57 6 0 -2.753176 -3.505863 -1.328963 58 6 0 -2.706878 -2.668613 -2.501078 59 6 0 -1.451743 -2.153371 -2.919724 60 6 0 -1.378615 -0.788595 -3.367279 61 6 0 -0.105721 -0.125742 -3.351203 62 6 0 -0.033422 1.236819 -2.954106 63 6 0 1.236894 1.781520 -2.566662 64 6 0 1.299284 2.702207 -1.481147 65 6 0 0.073081 3.231575 -0.840475 66 6 0 0.060927 3.074393 0.644786 67 6 0 1.279641 2.713555 1.304481 68 6 0 1.232507 1.864979 2.459456 69 6 0 -0.031886 1.342012 2.874848 70 6 0 -0.102841 0.001939 3.353772 71 6 0 1.094124 -0.783279 3.397768 72 6 0 1.022964 -2.167660 3.010066 73 6 0 -0.244144 -2.694846 2.595511 74 6 0 -0.289725 -3.571056 1.473534 75 6 0 0.935757 -3.889315 0.798817 76 6 0 0.934773 -3.917539 -0.641141 77 6 0 -0.291320 -3.624610 -1.325733 78 6 0 -0.247036 -2.793215 -2.480054 79 6 0 1.018460 -2.283761 -2.919146 80 6 0 1.090082 -0.919129 -3.367378 81 6 0 2.349554 -0.271206 -3.388286 82 6 0 2.424823 1.105172 -2.975792 83 6 0 3.693667 1.617425 -2.574738 84 6 0 3.743536 2.490005 -1.460441 85 6 0 2.524730 2.862713 -0.809995 86 6 0 2.519904 2.896270 0.642358 87 6 0 3.735273 2.559849 1.317088 88 6 0 3.689768 1.728949 2.468015 89 6 0 2.424094 1.223441 2.895874 90 6 0 2.353138 -0.130195 3.378564 91 6 0 3.551500 -0.913085 3.387914 92 6 0 3.482683 -2.276698 2.997251 93 6 0 2.217026 -2.824624 2.611568 94 6 0 2.172311 -3.708956 1.474923 95 6 0 3.397681 -3.986675 0.787531 96 6 0 3.396043 -4.015918 -0.632344 97 6 0 2.169209 -3.764928 -1.326964 98 6 0 2.212013 -2.928352 -2.499537 99 6 0 3.476558 -2.401947 -2.914646 100 6 0 3.546508 -1.058243 -3.368521 101 6 0 4.828729 -0.412117 -3.407454 102 6 0 4.905621 0.967398 -2.997861 103 6 0 6.162551 1.516012 -2.635207 104 6 0 6.213063 2.406049 -1.481785 105 6 0 5.002634 2.677800 -0.794614 106 6 0 4.999244 2.715821 0.646567 107 6 0 6.209216 2.475420 1.346125 108 6 0 6.159441 1.637588 2.537413 109 6 0 4.901955 1.101209 2.919170 110 6 0 4.830475 -0.260244 3.390321 111 6 0 6.018516 -1.036672 3.456933 112 6 0 5.948865 -2.430741 3.045669 113 6 0 4.696961 -2.938946 2.608820 114 6 0 4.653015 -3.820523 1.467174 115 6 0 5.863457 -4.155002 0.804568 116 6 0 5.861263 -4.188115 -0.649730 117 6 0 4.649164 -3.880665 -1.322457 118 6 0 4.690928 -3.050887 -2.502460 119 6 0 5.942484 -2.567880 -2.966963 120 6 0 6.014631 -1.194132 -3.441334 121 6 0 7.253426 -0.479194 -3.519700 122 6 0 7.325593 0.839265 -3.126682 123 6 0 7.427831 2.647421 -0.760654 124 6 0 7.425725 2.681609 0.616049 125 6 0 7.323579 0.985420 3.058086 126 6 0 7.255635 -0.315877 3.505148 127 6 0 7.114710 -3.165742 2.650003 128 6 0 7.073310 -4.004447 1.559369 129 6 0 7.068461 -4.075700 -1.414990 130 6 0 7.107663 -3.288175 -2.543235 131 1 0 8.294785 1.323586 -3.074722 132 1 0 8.167126 -1.007141 -3.770524 133 1 0 8.374215 2.677952 -1.289860 134 1 0 8.370574 2.737325 1.145876 135 1 0 8.291280 1.470346 2.987461 136 1 0 8.170514 -0.830308 3.778717 137 1 0 8.066623 -2.969039 3.131236 138 1 0 7.993247 -4.453085 1.200414 139 1 0 7.988569 -4.510599 -1.039900 140 1 0 8.057885 -3.117246 -3.037514 141 1 0 -8.425339 -0.131809 -3.774837 142 1 0 -8.307558 2.200476 -3.082408 143 1 0 -8.246481 3.554893 -1.298098 144 1 0 -8.240367 3.610710 1.137032 145 1 0 -8.296816 2.340278 2.976789 146 1 0 -8.418750 0.039832 3.767645 147 1 0 -8.538536 -2.098561 3.124558 148 1 0 -8.619378 -3.582344 1.193847 149 1 0 -8.618840 -3.635879 -1.047271 150 1 0 -8.539635 -2.240485 -3.042870 151 6 0 1.191360 5.805771 -0.667894 152 6 0 1.221506 6.005548 0.772902 153 6 0 2.449758 6.475923 1.360217 154 6 0 3.525726 6.817775 0.586017 155 6 0 3.469957 6.668059 -0.827340 156 6 0 2.344407 6.146672 -1.423803 157 1 0 2.490241 6.586906 2.440752 158 1 0 4.431354 7.199568 1.049273 159 1 0 4.327798 6.947961 -1.432018 160 1 0 2.317243 6.001351 -2.500730 161 6 0 0.090750 5.135190 -1.274040 162 6 0 0.150233 5.656421 1.568551 163 1 0 -0.898721 5.336378 -0.874882 164 1 0 0.093966 5.097478 -2.362305 165 1 0 0.236062 5.691012 2.651028 166 1 0 -0.842456 5.492776 1.176953 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0215621 0.0113426 0.0103243 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: 6-31G (6D, 7F) There are 1298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1298 basis functions, 3148 primitive gaussians, 1298 cartesian basis functions 428 alpha electrons 428 beta electrons nuclear repulsion energy 31314.2988537544 Hartrees. NAtoms= 166 NActive= 166 NUniq= 166 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1298 RedAO= T NBF= 1298 NBsUse= 1298 1.00D-06 NBFU= 1298 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Rare condition: small coef for last iteration: 0.000D+00 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -5274.52339611 A.U. after 18 cycles Convg = 0.2615D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.004305709 RMS 0.000897669 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) There are 396 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 396 basis functions, 744 primitive gaussians, 396 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1974.0666551063 Hartrees. NAtoms= 166 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 396 RedAO= T NBF= 396 NBsUse= 396 1.00D-06 NBFU= 396 Initial guess read from the read-write file. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=3121628325. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -925.196612718 A.U. after 14 cycles Convg = 0.5442D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.080173588 RMS 0.013032489 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: 6-31G (6D, 7F) There are 252 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 252 basis functions, 600 primitive gaussians, 252 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1974.0666551063 Hartrees. NAtoms= 166 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 252 RedAO= T NBF= 252 NBsUse= 252 1.00D-06 NBFU= 252 Initial guess read from the read-write file. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=516785913. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -924.985959789 A.U. after 15 cycles Convg = 0.3266D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.079743310 RMS 0.012766757 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: -924.985959788866 ONIOM: gridpoint 2 method: high system: model energy: -925.196612717569 ONIOM: gridpoint 3 method: low system: real energy: -5274.523396113575 ONIOM: extrapolated energy = -5274.734049042278 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-2.92538901D-01 1.18031536D+00-1.66241474D-02 ONIOM: Dipole moment (Debye): X= -0.7436 Y= 3.0001 Z= -0.0423 Tot= 3.0911 ONIOM: Integrating ONIOM file 5 number 695 Rotating derivatives to standard orientation. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220960 -0.000072190 0.001028113 2 6 -0.000269781 0.000589504 0.000826447 3 6 0.000132961 0.000307858 0.000652402 4 6 0.000214142 0.000583113 0.000056337 5 6 -0.000307678 0.000962913 0.000430959 6 6 -0.000307631 0.000982294 -0.000378808 7 6 0.000184666 0.000606444 0.000014787 8 6 0.000166295 0.000341092 -0.000657672 9 6 -0.000287818 0.000649180 -0.000778880 10 6 -0.000234096 -0.000033187 -0.001037767 11 6 0.000182860 0.000149352 -0.000630549 12 6 0.000194923 -0.000441220 -0.000534670 13 6 -0.000198588 -0.000554863 -0.000877027 14 6 -0.000174766 -0.000973971 -0.000350356 15 6 0.000202592 -0.000645045 -0.000328263 16 6 0.000200065 -0.000657549 0.000295174 17 6 -0.000173494 -0.000989159 0.000290264 18 6 -0.000191378 -0.000602744 0.000844768 19 6 0.000186917 -0.000475644 0.000500305 20 6 0.000171653 0.000105794 0.000631046 21 6 -0.000176286 0.000082233 -0.000748393 22 6 -0.000095225 -0.000632175 -0.000505884 23 6 -0.000045496 0.000057933 0.000621663 24 6 0.000081098 0.001913595 0.000678092 25 6 -0.000230980 -0.000740927 -0.000378788 26 6 -0.000174219 -0.000667432 0.000332082 27 6 0.000024554 0.002165784 -0.000446019 28 6 0.000002291 0.000011617 -0.000669454 29 6 -0.000132274 -0.000655536 0.000523066 30 6 -0.000180096 0.000069496 0.000755126 31 6 -0.000025302 0.000233931 -0.000296216 32 6 0.000004352 -0.000430712 -0.000212339 33 6 -0.000150024 0.000318523 0.000670122 34 6 -0.000177192 0.000668149 0.000060840 35 6 0.000016856 -0.000295779 -0.000340024 36 6 0.000014968 -0.000285958 0.000324436 37 6 -0.000178033 0.000663095 -0.000058986 38 6 -0.000137397 0.000350187 -0.000658918 39 6 0.000005380 -0.000428172 0.000189281 40 6 -0.000020358 0.000183671 0.000289457 41 6 0.000296074 0.000065500 -0.000244751 42 6 0.000608999 0.000340844 0.000954070 43 6 0.000169442 -0.000809700 -0.001281999 44 6 -0.001406493 -0.000494833 -0.000134700 45 6 0.000586091 -0.001243162 -0.000836095 46 6 0.000644836 -0.002256072 0.000705281 47 6 -0.000855902 0.000275145 -0.000257085 48 6 -0.000127726 -0.001208526 0.001251247 49 6 0.000470584 0.000485735 -0.000893200 50 6 0.000333559 0.000100611 0.000188886 51 6 -0.000289717 -0.000087193 0.000160871 52 6 -0.000195291 0.000147159 0.000039929 53 6 0.000229887 0.000110227 0.000303072 54 6 0.000203649 0.000240334 -0.000029659 55 6 -0.000224756 0.000214674 0.000189763 56 6 -0.000212464 0.000214063 -0.000175713 57 6 0.000192803 0.000245232 0.000004109 58 6 0.000225234 0.000101504 -0.000278047 59 6 -0.000174722 0.000197999 -0.000078007 60 6 -0.000215288 -0.000111063 -0.000068076 61 6 0.000013159 -0.000081314 0.000452138 62 6 -0.000015040 0.000425469 -0.000074970 63 6 0.000433825 -0.000753739 -0.001229530 64 6 0.000527668 -0.000474488 -0.000514273 65 6 0.000381672 0.002795720 0.002824739 66 6 -0.000222484 -0.001056953 -0.000648184 67 6 0.000476754 0.000534566 -0.000261078 68 6 0.000378169 -0.000952288 0.001123970 69 6 -0.000044187 0.000836926 0.000268958 70 6 0.000014472 -0.000298406 -0.000845953 71 6 0.000310458 -0.000053651 0.000138827 72 6 0.000179736 0.000158806 0.000047985 73 6 0.000010884 -0.000161394 -0.000800014 74 6 0.000042950 -0.000802222 0.000046572 75 6 0.000211911 0.000233605 0.000185729 76 6 0.000199590 0.000224998 -0.000171883 77 6 0.000038800 -0.000759263 -0.000055700 78 6 0.000015059 -0.000234627 0.000774168 79 6 0.000158733 0.000226226 -0.000103750 80 6 0.000220704 -0.000098103 -0.000028298 81 6 -0.000289194 0.000021711 -0.000292837 82 6 -0.000615605 0.000206372 0.000974099 83 6 0.000016317 0.000049271 0.000555096 84 6 -0.000230938 0.001678187 0.000511280 85 6 -0.000481201 -0.001037722 -0.000450887 86 6 -0.000461557 -0.001705369 0.000653295 87 6 -0.000188519 0.001831104 -0.000409408 88 6 -0.000014405 -0.000015563 -0.000594183 89 6 -0.000473641 0.000311868 -0.000853434 90 6 -0.000339502 0.000070517 0.000226011 91 6 -0.000004886 0.000216709 -0.000310215 92 6 0.000036780 -0.000416523 -0.000209418 93 6 -0.000220885 0.000066504 0.000305473 94 6 -0.000216666 0.000231724 -0.000032146 95 6 0.000014619 -0.000298056 -0.000333356 96 6 0.000018501 -0.000286987 0.000313181 97 6 -0.000213544 0.000232971 -0.000000429 98 6 -0.000225468 0.000052578 -0.000275803 99 6 0.000046678 -0.000422302 0.000187679 100 6 -0.000005093 0.000169585 0.000307714 101 6 0.000173727 0.000108947 -0.000766745 102 6 0.000164499 -0.000630021 -0.000506889 103 6 -0.000172903 0.000253839 0.000627835 104 6 -0.000245884 0.000558067 0.000059443 105 6 0.000277642 -0.000641986 -0.000339552 106 6 0.000237244 -0.000602106 0.000323091 107 6 -0.000222693 0.000565608 -0.000003280 108 6 -0.000203674 0.000297067 -0.000618577 109 6 0.000198430 -0.000630953 0.000492790 110 6 0.000175344 0.000075246 0.000774604 111 6 -0.000190759 0.000110613 -0.000640222 112 6 -0.000136884 -0.000454240 -0.000538667 113 6 0.000122719 0.000308373 0.000652153 114 6 0.000118148 0.000679311 0.000074121 115 6 -0.000124997 -0.000653488 -0.000316777 116 6 -0.000119102 -0.000677899 0.000278123 117 6 0.000109383 0.000675685 -0.000067122 118 6 0.000106981 0.000329323 -0.000638670 119 6 -0.000126569 -0.000478761 0.000483421 120 6 -0.000190810 0.000058400 0.000638400 121 6 0.000227584 -0.000059852 0.001011785 122 6 0.000200430 0.000606554 0.000819574 123 6 0.000183739 0.000968486 0.000431753 124 6 0.000186964 0.001006414 -0.000375926 125 6 0.000211574 0.000659297 -0.000791832 126 6 0.000230973 -0.000014090 -0.001007505 127 6 0.000255710 -0.000565346 -0.000890538 128 6 0.000284846 -0.000956016 -0.000360401 129 6 0.000282329 -0.000979429 0.000287927 130 6 0.000260523 -0.000611316 0.000854308 131 1 -0.000154969 -0.000464604 -0.000770929 132 1 -0.000175016 -0.000068287 -0.000898782 133 1 -0.000125529 -0.000891289 -0.000230692 134 1 -0.000126788 -0.000919973 0.000195060 135 1 -0.000155290 -0.000484606 0.000753614 136 1 -0.000175972 -0.000098791 0.000891722 137 1 -0.000202300 0.000569284 0.000703202 138 1 -0.000212284 0.000803046 0.000363368 139 1 -0.000211770 0.000803360 -0.000332950 140 1 -0.000208351 0.000588110 -0.000687760 141 1 0.000185002 -0.000043661 -0.000914308 142 1 0.000195960 -0.000431634 -0.000768330 143 1 0.000211874 -0.000860579 -0.000218458 144 1 0.000218920 -0.000887954 0.000192862 145 1 0.000199542 -0.000452296 0.000762070 146 1 0.000186655 -0.000068236 0.000909843 147 1 0.000149538 0.000591743 0.000693443 148 1 0.000125885 0.000834473 0.000361563 149 1 0.000126695 0.000838981 -0.000333340 150 1 0.000151103 0.000616985 -0.000680345 151 6 -0.000220424 -0.000148160 0.000115859 152 6 0.000129682 -0.000824364 -0.000149077 153 6 -0.000061787 0.000341777 0.000053851 154 6 0.000002815 -0.000079623 -0.000140420 155 6 -0.000075338 -0.000116042 0.000113661 156 6 -0.000011058 0.000082183 -0.000008329 157 1 0.000001022 -0.000009164 0.000011260 158 1 -0.000004448 0.000003850 0.000024698 159 1 -0.000004593 -0.000006230 -0.000005445 160 1 -0.000011077 -0.000046568 -0.000004474 161 6 -0.000162677 -0.000075863 -0.000459974 162 6 0.000125656 0.001912481 -0.000278000 163 1 0.000414751 0.000047617 0.000230230 164 1 -0.000053455 0.000048105 -0.000236245 165 1 0.000025414 0.000178054 0.000026151 166 1 -0.000012835 -0.000196273 -0.000278040 ------------------------------------------------------------------- Cartesian Forces: Max 0.002824739 RMS 0.000537320 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000698650 RMS 0.000174937 Search for a saddle point. Step number 3 out of a maximum of 996 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.01647 0.00188 0.00372 0.00437 0.00666 Eigenvalues --- 0.00950 0.01089 0.01105 0.01132 0.01150 Eigenvalues --- 0.01161 0.01262 0.01374 0.01432 0.01469 Eigenvalues --- 0.01473 0.01477 0.01479 0.01484 0.01495 Eigenvalues --- 0.01500 0.01528 0.01547 0.01571 0.01576 Eigenvalues --- 0.01581 0.01590 0.01592 0.01595 0.01605 Eigenvalues --- 0.01611 0.01643 0.01648 0.01691 0.01711 Eigenvalues --- 0.01714 0.01732 0.01755 0.01766 0.01776 Eigenvalues --- 0.01782 0.01800 0.01805 0.01818 0.01825 Eigenvalues --- 0.01841 0.01863 0.01887 0.01895 0.01908 Eigenvalues --- 0.01916 0.01918 0.01921 0.01922 0.01926 Eigenvalues --- 0.01933 0.01938 0.01942 0.01951 0.01955 Eigenvalues --- 0.01968 0.01993 0.01996 0.02010 0.02035 Eigenvalues --- 0.02047 0.02053 0.02059 0.02063 0.02064 Eigenvalues --- 0.02075 0.02081 0.02089 0.02113 0.02118 Eigenvalues --- 0.02139 0.02142 0.02151 0.02164 0.02178 Eigenvalues --- 0.02201 0.02203 0.02214 0.02225 0.02230 Eigenvalues --- 0.02232 0.02233 0.02238 0.02239 0.02243 Eigenvalues --- 0.02246 0.02249 0.02255 0.02260 0.02271 Eigenvalues --- 0.02282 0.02287 0.02303 0.02311 0.02315 Eigenvalues --- 0.02331 0.02340 0.02344 0.02351 0.02367 Eigenvalues --- 0.02378 0.02394 0.02402 0.02411 0.02441 Eigenvalues --- 0.02459 0.02470 0.02523 0.02528 0.02533 Eigenvalues --- 0.02557 0.02569 0.02574 0.02582 0.02589 Eigenvalues --- 0.02590 0.02595 0.02596 0.02618 0.02622 Eigenvalues --- 0.02626 0.02657 0.02664 0.02673 0.02688 Eigenvalues --- 0.02697 0.02726 0.02735 0.02739 0.02784 Eigenvalues --- 0.02842 0.02854 0.02866 0.02903 0.02912 Eigenvalues --- 0.02958 0.02976 0.03042 0.03056 0.03074 Eigenvalues --- 0.03119 0.03156 0.03239 0.03253 0.03366 Eigenvalues --- 0.03390 0.03492 0.03802 0.03816 0.04328 Eigenvalues --- 0.05021 0.05158 0.06374 0.06609 0.06669 Eigenvalues --- 0.07657 0.08537 0.09164 0.09227 0.10272 Eigenvalues --- 0.11047 0.11209 0.11361 0.11413 0.11436 Eigenvalues --- 0.11438 0.11515 0.11681 0.11731 0.11752 Eigenvalues --- 0.11784 0.11845 0.11874 0.12074 0.12211 Eigenvalues --- 0.12236 0.12259 0.12297 0.12520 0.12563 Eigenvalues --- 0.12581 0.12606 0.12612 0.12701 0.12744 Eigenvalues --- 0.12758 0.12764 0.12793 0.12867 0.13506 Eigenvalues --- 0.13630 0.13853 0.13925 0.13983 0.14138 Eigenvalues --- 0.14195 0.14218 0.14321 0.14388 0.14453 Eigenvalues --- 0.14583 0.14673 0.14722 0.14855 0.14888 Eigenvalues --- 0.14968 0.14997 0.15091 0.15142 0.15419 Eigenvalues --- 0.15637 0.15756 0.15921 0.15984 0.16075 Eigenvalues --- 0.16104 0.16205 0.16221 0.16554 0.16595 Eigenvalues --- 0.16690 0.16756 0.16892 0.17036 0.17135 Eigenvalues --- 0.17243 0.17285 0.17409 0.17447 0.17480 Eigenvalues --- 0.17565 0.17639 0.17681 0.17732 0.17792 Eigenvalues --- 0.17849 0.17909 0.18073 0.18130 0.18195 Eigenvalues --- 0.18339 0.18463 0.18646 0.18699 0.18754 Eigenvalues --- 0.18760 0.18816 0.18883 0.18896 0.18996 Eigenvalues --- 0.19081 0.19125 0.19139 0.19197 0.19241 Eigenvalues --- 0.19266 0.19285 0.19323 0.19369 0.19495 Eigenvalues --- 0.19554 0.19614 0.19652 0.19717 0.19904 Eigenvalues --- 0.19913 0.19949 0.20015 0.20193 0.20341 Eigenvalues --- 0.20512 0.20610 0.21068 0.21089 0.21149 Eigenvalues --- 0.21316 0.21525 0.21726 0.21767 0.21825 Eigenvalues --- 0.22046 0.22132 0.22141 0.22206 0.22279 Eigenvalues --- 0.22528 0.22587 0.22639 0.22710 0.22854 Eigenvalues --- 0.22966 0.23028 0.23109 0.23165 0.23364 Eigenvalues --- 0.23568 0.23835 0.23896 0.24024 0.24234 Eigenvalues --- 0.24545 0.24703 0.24740 0.24959 0.25050 Eigenvalues --- 0.25236 0.25316 0.25435 0.25604 0.25800 Eigenvalues --- 0.25982 0.26148 0.26394 0.26613 0.26778 Eigenvalues --- 0.26841 0.27179 0.27360 0.27423 0.27495 Eigenvalues --- 0.27637 0.27845 0.27935 0.27998 0.28034 Eigenvalues --- 0.28176 0.28321 0.28348 0.28482 0.28601 Eigenvalues --- 0.28620 0.28676 0.28773 0.28912 0.28968 Eigenvalues --- 0.29014 0.29088 0.29360 0.29464 0.29528 Eigenvalues --- 0.29615 0.29724 0.29742 0.29798 0.29960 Eigenvalues --- 0.30177 0.30313 0.30346 0.30448 0.30522 Eigenvalues --- 0.30605 0.30685 0.30826 0.31011 0.31200 Eigenvalues --- 0.31331 0.31488 0.31861 0.32007 0.32065 Eigenvalues --- 0.32257 0.32321 0.32623 0.33009 0.33100 Eigenvalues --- 0.33106 0.33122 0.33201 0.33204 0.33248 Eigenvalues --- 0.33294 0.33314 0.33325 0.33369 0.33463 Eigenvalues --- 0.33522 0.33549 0.33572 0.33604 0.33641 Eigenvalues --- 0.33656 0.33706 0.33709 0.33743 0.33906 Eigenvalues --- 0.33926 0.33962 0.34142 0.34265 0.34313 Eigenvalues --- 0.34471 0.34517 0.34653 0.34691 0.34909 Eigenvalues --- 0.35080 0.35405 0.35420 0.35429 0.35544 Eigenvalues --- 0.35558 0.35648 0.35659 0.35715 0.35759 Eigenvalues --- 0.35820 0.35904 0.35982 0.36113 0.36130 Eigenvalues --- 0.36316 0.36416 0.36588 0.36599 0.36867 Eigenvalues --- 0.37032 0.37289 0.38241 0.38570 0.38923 Eigenvalues --- 0.38980 0.39030 0.39359 0.39559 0.39717 Eigenvalues --- 0.39771 0.40103 0.40356 0.40392 0.40455 Eigenvalues --- 0.40576 0.40699 0.40953 0.41081 0.41250 Eigenvalues --- 0.41299 0.41437 0.41601 0.41761 0.41832 Eigenvalues --- 0.42010 0.42118 0.42221 0.42402 0.42433 Eigenvalues --- 0.42542 0.42681 0.42843 0.42971 0.43032 Eigenvalues --- 0.43169 0.43305 0.43496 0.43561 0.43709 Eigenvalues --- 0.43815 0.43858 0.43890 0.43950 0.43984 Eigenvalues --- 0.44003 0.44062 0.44210 0.44785 0.44914 Eigenvalues --- 0.45012 0.45140 0.45188 0.46511 0.46630 Eigenvalues --- 0.46665 0.46716 0.46935 0.47831 0.48133 Eigenvalues --- 0.50139 0.50530 0.50562 0.50617 0.50631 Eigenvalues --- 0.51585 0.51757 0.51838 0.51907 0.51956 Eigenvalues --- 0.51970 0.52015 Eigenvectors required to have negative eigenvalues: R112 R114 R113 D798 R116 1 0.55391 0.31527 0.22489 -0.18616 0.18466 D801 D826 A436 D825 A434 1 -0.16836 -0.16464 0.13984 -0.13961 0.13807 RFO step: Lambda0=3.351085618D-07 Lambda=-2.00827233D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01718868 RMS(Int)= 0.00026806 Iteration 2 RMS(Cart)= 0.00051398 RMS(Int)= 0.00011292 Iteration 3 RMS(Cart)= 0.00000056 RMS(Int)= 0.00011292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60331 0.00023 0.00000 0.00234 0.00235 2.60567 R2 2.70682 0.00003 0.00000 -0.00266 -0.00265 2.70417 R3 2.04966 -0.00003 0.00000 0.00006 0.00006 2.04973 R4 2.70691 0.00001 0.00000 -0.00255 -0.00254 2.70436 R5 2.04974 -0.00003 0.00000 0.00005 0.00005 2.04979 R6 2.75477 0.00049 0.00000 0.00449 0.00449 2.75926 R7 2.68110 0.00021 0.00000 0.00147 0.00148 2.68258 R8 2.70789 -0.00001 0.00000 -0.00331 -0.00329 2.70460 R9 2.68038 0.00026 0.00000 0.00222 0.00220 2.68258 R10 2.60279 0.00029 0.00000 0.00264 0.00266 2.60546 R11 2.04973 -0.00003 0.00000 0.00006 0.00006 2.04980 R12 2.70863 0.00000 0.00000 -0.00324 -0.00323 2.70540 R13 2.04967 -0.00003 0.00000 0.00005 0.00005 2.04971 R14 2.75464 0.00052 0.00000 0.00463 0.00463 2.75927 R15 2.67979 0.00023 0.00000 0.00204 0.00201 2.68180 R16 2.70583 0.00000 0.00000 -0.00284 -0.00283 2.70300 R17 2.68247 0.00024 0.00000 0.00183 0.00183 2.68431 R18 2.60378 0.00025 0.00000 0.00252 0.00253 2.60631 R19 2.04974 -0.00003 0.00000 0.00004 0.00004 2.04978 R20 2.70651 0.00002 0.00000 -0.00280 -0.00279 2.70372 R21 2.04964 -0.00003 0.00000 0.00006 0.00006 2.04971 R22 2.75039 0.00039 0.00000 0.00455 0.00456 2.75496 R23 2.68485 0.00020 0.00000 0.00130 0.00130 2.68615 R24 2.70911 0.00000 0.00000 -0.00283 -0.00282 2.70629 R25 2.68326 0.00022 0.00000 0.00129 0.00128 2.68454 R26 2.60121 0.00021 0.00000 0.00258 0.00261 2.60382 R27 2.04961 -0.00003 0.00000 0.00006 0.00006 2.04967 R28 2.70953 0.00002 0.00000 -0.00272 -0.00270 2.70682 R29 2.04966 -0.00004 0.00000 0.00005 0.00005 2.04971 R30 2.74947 0.00039 0.00000 0.00493 0.00495 2.75442 R31 2.68315 0.00019 0.00000 0.00119 0.00119 2.68434 R32 2.70926 0.00002 0.00000 -0.00278 -0.00277 2.70649 R33 2.68326 0.00020 0.00000 0.00120 0.00120 2.68446 R34 2.60123 0.00021 0.00000 0.00259 0.00261 2.60384 R35 2.04966 -0.00004 0.00000 0.00004 0.00004 2.04970 R36 2.70929 0.00001 0.00000 -0.00283 -0.00282 2.70647 R37 2.04962 -0.00003 0.00000 0.00005 0.00005 2.04967 R38 2.75028 0.00038 0.00000 0.00448 0.00448 2.75476 R39 2.68277 0.00021 0.00000 0.00119 0.00118 2.68395 R40 2.68484 0.00020 0.00000 0.00133 0.00132 2.68616 R41 2.72346 0.00014 0.00000 -0.00105 -0.00108 2.72238 R42 2.71433 0.00003 0.00000 0.00079 0.00078 2.71511 R43 2.71899 0.00000 0.00000 0.00069 0.00069 2.71969 R44 2.67707 0.00044 0.00000 0.00296 0.00292 2.67999 R45 2.69489 -0.00003 0.00000 -0.00052 -0.00050 2.69438 R46 2.71552 -0.00002 0.00000 0.00048 0.00050 2.71602 R47 2.70354 0.00006 0.00000 -0.00085 -0.00090 2.70264 R48 2.72410 0.00030 0.00000 -0.00075 -0.00075 2.72335 R49 2.72001 0.00001 0.00000 0.00092 0.00090 2.72090 R50 2.68524 0.00054 0.00000 0.00443 0.00437 2.68961 R51 2.70040 -0.00003 0.00000 -0.00224 -0.00233 2.69807 R52 2.71689 -0.00002 0.00000 0.00009 0.00010 2.71699 R53 2.69772 0.00002 0.00000 -0.00029 -0.00026 2.69746 R54 2.72529 0.00015 0.00000 -0.00083 -0.00086 2.72443 R55 2.71388 0.00003 0.00000 0.00079 0.00078 2.71466 R56 2.68413 0.00038 0.00000 0.00132 0.00133 2.68546 R57 2.70422 -0.00004 0.00000 -0.00120 -0.00118 2.70304 R58 2.71508 0.00000 0.00000 0.00054 0.00054 2.71562 R59 2.70561 0.00002 0.00000 -0.00067 -0.00068 2.70493 R60 2.72687 0.00012 0.00000 -0.00152 -0.00152 2.72535 R61 2.71591 0.00002 0.00000 0.00072 0.00071 2.71662 R62 2.68384 0.00037 0.00000 0.00090 0.00089 2.68473 R63 2.70622 -0.00001 0.00000 -0.00090 -0.00090 2.70532 R64 2.71556 0.00002 0.00000 0.00067 0.00067 2.71623 R65 2.70583 0.00000 0.00000 -0.00103 -0.00103 2.70481 R66 2.72705 0.00012 0.00000 -0.00150 -0.00151 2.72554 R67 2.71603 0.00001 0.00000 0.00066 0.00067 2.71670 R68 2.68351 0.00035 0.00000 0.00112 0.00111 2.68462 R69 2.70448 0.00002 0.00000 -0.00085 -0.00086 2.70363 R70 2.70682 -0.00003 0.00000 -0.00069 -0.00068 2.70614 R71 2.71889 0.00003 0.00000 0.00056 0.00056 2.71945 R72 2.67697 0.00032 0.00000 0.00191 0.00189 2.67885 R73 2.69716 0.00051 0.00000 0.00299 0.00306 2.70022 R74 2.69192 -0.00004 0.00000 -0.00250 -0.00250 2.68942 R75 2.71216 0.00003 0.00000 0.00006 -0.00005 2.71212 R76 2.65963 0.00046 0.00000 0.00316 0.00323 2.66286 R77 2.80768 -0.00014 0.00000 0.00335 0.00361 2.81129 R78 4.90567 0.00004 0.00000 0.01909 0.01909 4.92477 R79 2.74764 0.00014 0.00000 -0.00464 -0.00467 2.74297 R80 5.06375 0.00019 0.00000 0.02146 0.02145 5.08519 R81 2.67830 0.00054 0.00000 0.00467 0.00458 2.68288 R82 2.70829 0.00000 0.00000 -0.00074 -0.00060 2.70769 R83 2.71236 -0.00009 0.00000 -0.00897 -0.00910 2.70326 R84 5.05711 0.00056 0.00000 0.06741 0.06768 5.12480 R85 2.68837 0.00041 0.00000 0.00122 0.00133 2.68970 R86 2.70274 -0.00005 0.00000 -0.00225 -0.00233 2.70041 R87 2.71969 0.00005 0.00000 0.00056 0.00058 2.72027 R88 2.68031 0.00035 0.00000 0.00260 0.00257 2.68288 R89 2.71953 0.00005 0.00000 -0.00036 -0.00036 2.71917 R90 2.70730 0.00000 0.00000 -0.00046 -0.00049 2.70682 R91 2.68358 0.00024 0.00000 0.00141 0.00140 2.68498 R92 2.70949 0.00003 0.00000 0.00048 0.00047 2.70995 R93 2.72336 0.00010 0.00000 -0.00065 -0.00065 2.72271 R94 2.68484 0.00026 0.00000 0.00132 0.00132 2.68616 R95 2.72157 0.00010 0.00000 -0.00091 -0.00092 2.72065 R96 2.71150 0.00001 0.00000 -0.00018 -0.00019 2.71131 R97 2.68411 0.00024 0.00000 0.00116 0.00116 2.68527 R98 2.71100 0.00001 0.00000 -0.00025 -0.00025 2.71074 R99 2.72342 0.00011 0.00000 -0.00067 -0.00068 2.72275 R100 2.68321 0.00024 0.00000 0.00122 0.00122 2.68444 R101 2.71770 0.00005 0.00000 -0.00080 -0.00080 2.71690 R102 2.70833 0.00005 0.00000 0.00040 0.00039 2.70872 R103 2.71219 0.00008 0.00000 0.00031 0.00030 2.71249 R104 2.68546 0.00022 0.00000 0.00007 0.00007 2.68554 R105 2.71205 0.00009 0.00000 0.00040 0.00037 2.71242 R106 2.71261 0.00004 0.00000 0.00001 -0.00005 2.71256 R107 2.69238 0.00002 0.00000 -0.00280 -0.00272 2.68966 R108 2.69643 0.00053 0.00000 0.00312 0.00316 2.69959 R109 2.79926 -0.00003 0.00000 0.00406 0.00425 2.80351 R110 2.65769 0.00046 0.00000 0.00203 0.00197 2.65965 R111 2.82250 0.00064 0.00000 0.00336 0.00294 2.82544 R112 3.68959 -0.00009 0.00000 -0.06162 -0.06165 3.62793 R113 4.38147 -0.00007 0.00000 -0.01863 -0.01869 4.36278 R114 4.55028 -0.00030 0.00000 -0.07157 -0.07169 4.47859 R115 2.70612 -0.00005 0.00000 -0.00835 -0.00811 2.69800 R116 4.98110 0.00065 0.00000 0.11043 0.11016 5.09126 R117 2.70981 0.00003 0.00000 0.00066 0.00067 2.71049 R118 2.67918 0.00051 0.00000 0.00502 0.00498 2.68416 R119 2.70220 -0.00003 0.00000 -0.00188 -0.00200 2.70019 R120 2.68708 0.00042 0.00000 0.00134 0.00138 2.68845 R121 2.69258 0.00042 0.00000 0.00251 0.00253 2.69511 R122 2.70649 -0.00001 0.00000 -0.00100 -0.00102 2.70547 R123 2.72008 0.00006 0.00000 -0.00021 -0.00022 2.71986 R124 2.68049 0.00036 0.00000 0.00265 0.00261 2.68310 R125 2.70920 0.00003 0.00000 0.00044 0.00042 2.70962 R126 2.68327 0.00023 0.00000 0.00126 0.00126 2.68452 R127 2.69155 0.00040 0.00000 0.00268 0.00267 2.69422 R128 2.71117 0.00000 0.00000 -0.00029 -0.00029 2.71088 R129 2.72165 0.00010 0.00000 -0.00086 -0.00087 2.72078 R130 2.68495 0.00026 0.00000 0.00139 0.00139 2.68634 R131 2.71080 0.00001 0.00000 -0.00025 -0.00025 2.71055 R132 2.68413 0.00024 0.00000 0.00117 0.00117 2.68530 R133 2.68955 0.00038 0.00000 0.00215 0.00215 2.69170 R134 2.70820 0.00005 0.00000 0.00033 0.00033 2.70853 R135 2.71770 0.00005 0.00000 -0.00081 -0.00081 2.71689 R136 2.68324 0.00024 0.00000 0.00134 0.00133 2.68457 R137 2.67682 0.00032 0.00000 0.00190 0.00188 2.67870 R138 2.71900 0.00004 0.00000 0.00024 0.00026 2.71926 R139 2.70733 -0.00002 0.00000 -0.00070 -0.00070 2.70664 R140 2.69457 0.00000 0.00000 -0.00040 -0.00044 2.69413 R141 2.67618 0.00043 0.00000 0.00265 0.00262 2.67879 R142 2.71911 0.00000 0.00000 0.00062 0.00063 2.71973 R143 2.70401 -0.00002 0.00000 -0.00140 -0.00138 2.70263 R144 2.71485 -0.00002 0.00000 0.00021 0.00020 2.71504 R145 2.74530 0.00008 0.00000 -0.00382 -0.00399 2.74130 R146 2.70275 -0.00005 0.00000 -0.00168 -0.00166 2.70109 R147 2.68388 0.00051 0.00000 0.00414 0.00407 2.68795 R148 2.71986 0.00001 0.00000 0.00127 0.00127 2.72113 R149 2.69942 0.00003 0.00000 0.00045 0.00039 2.69982 R150 2.71687 -0.00002 0.00000 0.00014 0.00015 2.71701 R151 2.71908 0.00005 0.00000 0.00029 0.00028 2.71936 R152 2.70506 -0.00003 0.00000 -0.00111 -0.00111 2.70395 R153 2.68367 0.00037 0.00000 0.00116 0.00114 2.68482 R154 2.71357 0.00003 0.00000 0.00055 0.00053 2.71410 R155 2.70624 0.00003 0.00000 -0.00051 -0.00052 2.70573 R156 2.71485 0.00000 0.00000 0.00041 0.00041 2.71526 R157 2.72278 0.00009 0.00000 -0.00087 -0.00089 2.72189 R158 2.70645 -0.00001 0.00000 -0.00086 -0.00086 2.70559 R159 2.68375 0.00036 0.00000 0.00084 0.00082 2.68457 R160 2.71581 0.00002 0.00000 0.00073 0.00073 2.71654 R161 2.70608 0.00000 0.00000 -0.00087 -0.00088 2.70521 R162 2.71547 0.00002 0.00000 0.00063 0.00062 2.71609 R163 2.72319 0.00010 0.00000 -0.00074 -0.00075 2.72244 R164 2.70468 0.00002 0.00000 -0.00075 -0.00076 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0.00000 0.07760 0.07801 -0.23638 D809 -0.04708 -0.00004 0.00000 -0.00568 -0.00550 -0.05259 D810 2.91930 0.00036 0.00000 0.05046 0.05061 2.96991 D811 -0.04047 0.00009 0.00000 0.00854 0.00855 -0.03192 D812 3.10824 0.00007 0.00000 0.00557 0.00558 3.11382 D813 3.13896 0.00000 0.00000 0.00250 0.00250 3.14146 D814 0.00448 -0.00002 0.00000 -0.00047 -0.00047 0.00401 D815 -0.02820 0.00004 0.00000 -0.00019 -0.00019 -0.02839 D816 3.13547 -0.00003 0.00000 -0.00321 -0.00322 3.13225 D817 3.10631 0.00006 0.00000 0.00276 0.00277 3.10908 D818 -0.01320 -0.00001 0.00000 -0.00026 -0.00026 -0.01346 D819 0.05393 -0.00011 0.00000 -0.00643 -0.00644 0.04749 D820 -3.10480 -0.00008 0.00000 -0.00422 -0.00424 -3.10904 D821 -3.10985 -0.00004 0.00000 -0.00340 -0.00340 -3.11325 D822 0.01460 0.00000 0.00000 -0.00119 -0.00120 0.01340 D823 -2.52904 -0.00012 0.00000 -0.02661 -0.02639 -2.55543 D824 -2.46739 -0.00007 0.00000 -0.01677 -0.01650 -2.48389 D825 1.34256 -0.00003 0.00000 0.00484 0.00481 1.34737 D826 1.40422 0.00002 0.00000 0.01468 0.01470 1.41892 D827 1.87358 -0.00054 0.00000 -0.10242 -0.10192 1.77166 D828 1.45734 -0.00050 0.00000 -0.09708 -0.09708 1.36026 D829 -1.43621 -0.00016 0.00000 -0.04874 -0.04819 -1.48440 D830 -1.85245 -0.00013 0.00000 -0.04340 -0.04335 -1.89580 Item Value Threshold Converged? Maximum Force 0.000699 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.295003 0.001800 NO RMS Displacement 0.017220 0.001200 NO Predicted change in Energy=-1.174495D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C138H28 Framework group C1[X(C138H28)] Deg. of freedom 492 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.462676 0.270851 -3.526604 2 6 0 -7.395708 1.594269 -3.145376 3 6 0 -6.168488 2.152248 -2.665167 4 6 0 -6.125992 3.050633 -1.514905 5 6 0 -7.308117 3.416156 -0.795638 6 6 0 -7.303897 3.457538 0.582482 7 6 0 -6.117831 3.135381 1.316677 8 6 0 -6.157786 2.304439 2.516656 9 6 0 -7.383810 1.778464 3.032564 10 6 0 -7.453644 0.479264 3.490162 11 6 0 -6.300051 -0.366429 3.457463 12 6 0 -6.376766 -1.766069 3.056866 13 6 0 -7.611291 -2.374067 2.660364 14 6 0 -7.657109 -3.221893 1.575169 15 6 0 -6.470626 -3.508991 0.825789 16 6 0 -6.470836 -3.550466 -0.631195 17 6 0 -7.657628 -3.309904 -1.395975 18 6 0 -7.613350 -2.527779 -2.529512 19 6 0 -6.380134 -1.941242 -2.961205 20 6 0 -6.306696 -0.568878 -3.447288 21 6 0 -5.044859 0.084737 -3.414225 22 6 0 -4.975870 1.468289 -3.018737 23 6 0 -3.701959 1.992989 -2.602654 24 6 0 -3.661026 2.874972 -1.492838 25 6 0 -4.893473 3.192484 -0.825035 26 6 0 -4.888258 3.237105 0.615402 27 6 0 -3.648508 2.957390 1.292098 28 6 0 -3.691405 2.133330 2.451757 29 6 0 -4.963940 1.637902 2.901632 30 6 0 -5.036650 0.280642 3.382340 31 6 0 -3.832995 -0.503438 3.390804 32 6 0 -3.907286 -1.870306 3.009189 33 6 0 -5.184184 -2.402929 2.620686 34 6 0 -5.231837 -3.292075 1.486198 35 6 0 -3.999761 -3.593893 0.809797 36 6 0 -4.000213 -3.631570 -0.610399 37 6 0 -5.232213 -3.368789 -1.302604 38 6 0 -5.186120 -2.546474 -2.486615 39 6 0 -3.909900 -2.033111 -2.904291 40 6 0 -3.837542 -0.692919 -3.369977 41 6 0 -2.564849 -0.036896 -3.394412 42 6 0 -2.494593 1.343761 -2.994693 43 6 0 -1.239511 1.889387 -2.583848 44 6 0 -1.205023 2.817855 -1.505798 45 6 0 -2.411232 3.110309 -0.838593 46 6 0 -2.406932 3.144832 0.612507 47 6 0 -1.189735 2.839647 1.276503 48 6 0 -1.233513 2.000865 2.437358 49 6 0 -2.488128 1.498804 2.884273 50 6 0 -2.559924 0.148583 3.378158 51 6 0 -1.375131 -0.633190 3.404669 52 6 0 -1.449134 -2.019371 3.025826 53 6 0 -2.706096 -2.549180 2.628208 54 6 0 -2.753153 -3.439727 1.496573 55 6 0 -1.540782 -3.751628 0.823223 56 6 0 -1.541866 -3.788935 -0.616000 57 6 0 -2.753989 -3.512969 -1.304330 58 6 0 -2.708313 -2.685431 -2.482908 59 6 0 -1.452633 -2.174595 -2.907475 60 6 0 -1.379690 -0.814197 -3.366868 61 6 0 -0.106182 -0.152050 -3.357822 62 6 0 -0.033668 1.212752 -2.968396 63 6 0 1.236596 1.757885 -2.581485 64 6 0 1.299386 2.687302 -1.505361 65 6 0 0.074546 3.232745 -0.870393 66 6 0 0.059668 3.055601 0.614161 67 6 0 1.276803 2.714156 1.277778 68 6 0 1.231578 1.873608 2.439126 69 6 0 -0.031183 1.356541 2.863127 70 6 0 -0.101861 0.021385 3.359497 71 6 0 1.095440 -0.762229 3.405381 72 6 0 1.024013 -2.148963 3.026678 73 6 0 -0.243564 -2.680489 2.618379 74 6 0 -0.289509 -3.562764 1.499380 75 6 0 0.935390 -3.882051 0.824419 76 6 0 0.933968 -3.920099 -0.614852 77 6 0 -0.291939 -3.634944 -1.302773 78 6 0 -0.247922 -2.813248 -2.465420 79 6 0 1.017801 -2.305791 -2.906733 80 6 0 1.089887 -0.945510 -3.366589 81 6 0 2.350483 -0.297760 -3.391931 82 6 0 2.426506 1.082510 -2.992301 83 6 0 3.694864 1.598904 -2.595874 84 6 0 3.745234 2.480266 -1.486762 85 6 0 2.526469 2.848153 -0.835101 86 6 0 2.520442 2.891481 0.614874 87 6 0 3.735549 2.572843 1.296812 88 6 0 3.690297 1.748129 2.454839 89 6 0 2.425639 1.242551 2.886304 90 6 0 2.355246 -0.107953 3.378210 91 6 0 3.553347 -0.890094 3.392460 92 6 0 3.484323 -2.257041 3.011402 93 6 0 2.218710 -2.807058 2.629589 94 6 0 2.173223 -3.697973 1.498725 95 6 0 3.397614 -3.982690 0.813400 96 6 0 3.395417 -4.022052 -0.606665 97 6 0 2.169072 -3.773478 -1.302062 98 6 0 2.211986 -2.946863 -2.481191 99 6 0 3.476292 -2.425376 -2.901812 100 6 0 3.546829 -1.084895 -3.366730 101 6 0 4.829660 -0.439237 -3.408384 102 6 0 4.906951 0.943007 -3.010601 103 6 0 6.164294 1.496917 -2.654361 104 6 0 6.214611 2.396783 -1.505597 105 6 0 5.003039 2.669456 -0.818668 106 6 0 4.999021 2.719781 0.621883 107 6 0 6.210084 2.489218 1.324948 108 6 0 6.160655 1.659086 2.524335 109 6 0 4.902812 1.121670 2.907140 110 6 0 4.832226 -0.236471 3.386531 111 6 0 6.020737 -1.012482 3.462970 112 6 0 5.950950 -2.411906 3.061834 113 6 0 4.698582 -2.920940 2.624937 114 6 0 4.653785 -3.810997 1.490931 115 6 0 5.863636 -4.157013 0.831827 116 6 0 5.860733 -4.201509 -0.624711 117 6 0 4.648763 -3.891829 -1.298022 118 6 0 4.690723 -3.070935 -2.483286 119 6 0 5.942583 -2.595153 -2.956276 120 6 0 6.015541 -1.222640 -3.441111 121 6 0 7.253762 -0.509357 -3.517895 122 6 0 7.326391 0.813121 -3.134183 123 6 0 7.427897 2.638002 -0.785077 124 6 0 7.425421 2.683397 0.592588 125 6 0 7.324184 1.007602 3.043461 126 6 0 7.256781 -0.291925 3.499486 127 6 0 7.115655 -3.146049 2.666471 128 6 0 7.073275 -3.994738 1.581908 129 6 0 7.066961 -4.090015 -1.389020 130 6 0 7.106503 -3.309334 -2.523636 131 1 0 8.300196 1.285455 -3.061582 132 1 0 8.172319 -1.042415 -3.738366 133 1 0 8.377898 2.638138 -1.308668 134 1 0 8.373642 2.716328 1.118294 135 1 0 8.296179 1.479250 2.946533 136 1 0 8.176883 -0.808577 3.750514 137 1 0 8.074038 -2.927741 3.125074 138 1 0 7.999199 -4.423131 1.213629 139 1 0 7.993157 -4.499822 -1.000782 140 1 0 8.062887 -3.124109 -3.000652 141 1 0 -8.432195 -0.163260 -3.745891 142 1 0 -8.314301 2.166722 -3.074264 143 1 0 -8.251929 3.516852 -1.320676 144 1 0 -8.244791 3.588603 1.105962 145 1 0 -8.301305 2.348219 2.931831 146 1 0 -8.423634 0.061429 3.737179 147 1 0 -8.541900 -2.057675 3.118958 148 1 0 -8.622428 -3.551304 1.206210 149 1 0 -8.622361 -3.619530 -1.008812 150 1 0 -8.544445 -2.241685 -3.006643 151 6 0 1.199763 5.792558 -0.661826 152 6 0 1.209219 6.054351 0.772037 153 6 0 2.428885 6.562956 1.351881 154 6 0 3.514118 6.870981 0.578625 155 6 0 3.477981 6.658167 -0.828281 156 6 0 2.360907 6.109035 -1.415430 157 1 0 2.453624 6.724277 2.426564 158 1 0 4.412167 7.276832 1.036209 159 1 0 4.342597 6.914623 -1.433565 160 1 0 2.347576 5.919566 -2.485718 161 6 0 0.102924 5.110347 -1.269785 162 6 0 0.128115 5.762002 1.572613 163 1 0 -0.890631 5.329922 -0.887497 164 1 0 0.116892 5.077115 -2.358090 165 1 0 0.198569 5.864787 2.651710 166 1 0 -0.849419 5.528326 1.177880 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0215253 0.0113391 0.0103165 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: 6-31G (6D, 7F) There are 1298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1298 basis functions, 3148 primitive gaussians, 1298 cartesian basis functions 428 alpha electrons 428 beta electrons nuclear repulsion energy 31302.4862746527 Hartrees. NAtoms= 166 NActive= 166 NUniq= 166 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1298 RedAO= T NBF= 1298 NBsUse= 1298 1.00D-06 NBFU= 1298 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -5274.52472994 A.U. after 26 cycles Convg = 0.4286D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.004309576 RMS 0.000693439 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) There are 396 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 396 basis functions, 744 primitive gaussians, 396 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1970.4195709788 Hartrees. NAtoms= 166 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 396 RedAO= T NBF= 396 NBsUse= 396 1.00D-06 NBFU= 396 Initial guess read from the read-write file. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=3121628464. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -925.198733976 A.U. after 14 cycles Convg = 0.3881D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.081178194 RMS 0.012989262 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: 6-31G (6D, 7F) There are 252 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 252 basis functions, 600 primitive gaussians, 252 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1970.4195709788 Hartrees. NAtoms= 166 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 252 RedAO= T NBF= 252 NBsUse= 252 1.00D-06 NBFU= 252 Initial guess read from the read-write file. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=516786052. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -924.988163366 A.U. after 15 cycles Convg = 0.3165D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.080657717 RMS 0.012718678 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: -924.988163366245 ONIOM: gridpoint 2 method: high system: model energy: -925.198733976354 ONIOM: gridpoint 3 method: low system: real energy: -5274.524729938094 ONIOM: extrapolated energy = -5274.735300548202 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-3.05378636D-01 1.17043920D+00-2.73194153D-02 ONIOM: Dipole moment (Debye): X= -0.7762 Y= 2.9750 Z= -0.0694 Tot= 3.0753 ONIOM: Integrating ONIOM file 5 number 695 Rotating derivatives to standard orientation. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105691 -0.000066674 0.000112790 2 6 0.000076449 0.000106870 0.000056456 3 6 -0.000017302 0.000026462 -0.000028094 4 6 -0.000004820 -0.000048901 0.000048571 5 6 0.000080105 0.000093578 0.000109039 6 6 0.000077380 0.000092217 -0.000090299 7 6 -0.000024545 -0.000000762 -0.000001081 8 6 0.000004140 0.000029175 0.000019730 9 6 0.000064043 0.000139164 -0.000032409 10 6 0.000092433 -0.000059053 -0.000119834 11 6 -0.000013734 -0.000032748 0.000009842 12 6 -0.000021285 0.000055694 -0.000011372 13 6 0.000093054 0.000002982 -0.000121085 14 6 0.000099366 -0.000102451 0.000004926 15 6 -0.000016449 0.000000178 0.000027680 16 6 -0.000018081 0.000004426 -0.000041938 17 6 0.000102813 -0.000117495 -0.000028913 18 6 0.000102137 -0.000014213 0.000105062 19 6 -0.000031347 0.000039059 0.000014300 20 6 -0.000025655 -0.000040442 -0.000015737 21 6 0.000008035 -0.000014762 -0.000078788 22 6 0.000011465 -0.000042858 -0.000046930 23 6 -0.000037413 -0.000000191 -0.000006890 24 6 -0.000098722 0.000147961 0.000135712 25 6 0.000026651 -0.000067138 -0.000027324 26 6 0.000073111 -0.000069835 0.000044871 27 6 -0.000155554 0.000244590 0.000030446 28 6 0.000022263 -0.000032429 -0.000052807 29 6 -0.000024867 -0.000050988 0.000067841 30 6 0.000003349 0.000011424 0.000080227 31 6 0.000007017 -0.000065431 -0.000013482 32 6 -0.000000326 0.000078381 -0.000035894 33 6 0.000000317 0.000047720 0.000056622 34 6 -0.000004604 0.000075304 -0.000004077 35 6 0.000013123 -0.000027886 0.000067644 36 6 0.000014362 -0.000016801 -0.000082624 37 6 -0.000005586 0.000060567 -0.000028384 38 6 0.000012005 0.000043309 -0.000054374 39 6 0.000004818 0.000079639 0.000046312 40 6 0.000009876 -0.000096929 -0.000010322 41 6 -0.000007317 -0.000009138 -0.000045545 42 6 -0.000124717 0.000117155 0.000044091 43 6 0.000233737 -0.000038701 -0.000231280 44 6 -0.000269046 -0.000057171 0.000103799 45 6 0.000070355 -0.000074367 -0.000418710 46 6 0.000089788 -0.000322622 0.000349214 47 6 0.000047530 -0.000171966 -0.000202142 48 6 0.000019892 -0.000195040 0.000162502 49 6 -0.000177253 0.000132328 -0.000048673 50 6 0.000018642 0.000018976 0.000037370 51 6 -0.000052326 -0.000007822 -0.000011541 52 6 0.000013822 0.000008133 0.000035049 53 6 -0.000024611 0.000020008 0.000011602 54 6 -0.000038060 0.000016226 0.000001806 55 6 0.000041753 0.000031570 -0.000003502 56 6 0.000050641 0.000036842 -0.000003713 57 6 -0.000050197 0.000008330 -0.000032824 58 6 -0.000033284 0.000013549 -0.000016867 59 6 0.000042377 0.000010086 -0.000032396 60 6 -0.000001285 -0.000026867 0.000004710 61 6 -0.000003112 0.000249689 -0.000024263 62 6 -0.000040933 -0.000057674 0.000034054 63 6 -0.000055000 -0.000103449 -0.000198231 64 6 0.000073983 -0.000185923 -0.000005679 65 6 0.000069068 0.000934519 0.000623391 66 6 -0.000394328 -0.001057677 0.000137512 67 6 0.000303243 -0.000034308 -0.000322482 68 6 0.000015756 -0.000158864 0.000112409 69 6 -0.000012231 0.000206953 0.000010593 70 6 -0.000028593 0.000076360 -0.000063575 71 6 0.000097659 0.000000561 -0.000021718 72 6 -0.000024452 -0.000010999 0.000038127 73 6 0.000008292 -0.000055004 0.000003103 74 6 -0.000002928 -0.000004394 -0.000068232 75 6 -0.000024563 0.000024303 -0.000006391 76 6 -0.000048542 0.000030320 0.000001121 77 6 -0.000000717 0.000002758 0.000068298 78 6 0.000005302 -0.000080014 -0.000045218 79 6 -0.000026742 0.000006957 -0.000032539 80 6 0.000000614 -0.000038178 -0.000002256 81 6 0.000010699 0.000005232 -0.000049379 82 6 0.000154333 0.000084996 0.000033651 83 6 -0.000012957 0.000019073 -0.000016808 84 6 0.000066941 0.000126533 0.000057921 85 6 0.000026095 -0.000002913 -0.000222527 86 6 -0.000090016 -0.000126095 0.000334400 87 6 0.000111668 0.000159254 -0.000000412 88 6 -0.000045426 -0.000025259 -0.000002956 89 6 0.000175141 0.000096715 -0.000061326 90 6 -0.000029922 0.000050396 0.000047828 91 6 -0.000003969 -0.000081915 -0.000018885 92 6 -0.000029509 0.000084141 -0.000041038 93 6 0.000055729 0.000008307 0.000021827 94 6 0.000041295 0.000030321 -0.000011766 95 6 -0.000008916 -0.000034367 0.000079104 96 6 -0.000013873 -0.000022887 -0.000092564 97 6 0.000055454 0.000014709 -0.000025587 98 6 0.000034712 0.000008546 -0.000031242 99 6 -0.000014678 0.000082090 0.000047895 100 6 0.000004163 -0.000120565 -0.000017367 101 6 -0.000012527 -0.000017440 -0.000076649 102 6 0.000005448 -0.000055322 -0.000055905 103 6 0.000011780 0.000037268 -0.000037010 104 6 0.000030127 -0.000062491 0.000062272 105 6 -0.000040537 -0.000073414 -0.000023993 106 6 -0.000054271 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-0.000127653 -0.000024226 130 6 -0.000096067 -0.000034935 0.000097790 131 1 0.000082761 -0.000095237 -0.000040162 132 1 0.000079796 0.000042563 -0.000092084 133 1 0.000080122 -0.000072861 -0.000072394 134 1 0.000080687 -0.000070417 0.000081307 135 1 0.000085524 -0.000088638 0.000039646 136 1 0.000079229 0.000050601 0.000087267 137 1 0.000084961 0.000009831 0.000088018 138 1 0.000081282 0.000093510 -0.000025374 139 1 0.000081523 0.000087804 0.000013454 140 1 0.000083035 0.000003317 -0.000103270 141 1 -0.000087072 0.000055862 -0.000082554 142 1 -0.000077592 -0.000091328 -0.000038637 143 1 -0.000081273 -0.000060256 -0.000071078 144 1 -0.000078829 -0.000064600 0.000080086 145 1 -0.000079553 -0.000080970 0.000043785 146 1 -0.000082265 0.000060256 0.000089070 147 1 -0.000078880 0.000013902 0.000090880 148 1 -0.000082898 0.000103241 -0.000018833 149 1 -0.000082820 0.000097905 0.000007171 150 1 -0.000077770 0.000007753 -0.000099734 151 6 -0.000636093 0.000079264 -0.000283021 152 6 -0.000152918 -0.000097483 0.000294609 153 6 0.000103358 -0.000091281 0.000072108 154 6 -0.000114582 0.000035283 0.000186904 155 6 -0.000210159 0.000058025 -0.000227239 156 6 0.000344340 -0.000107280 -0.000087949 157 1 -0.000004016 -0.000004710 0.000016688 158 1 -0.000006174 0.000004931 0.000018333 159 1 -0.000007552 -0.000014183 0.000008608 160 1 0.000006333 -0.000006405 -0.000005204 161 6 0.000539043 -0.000887038 0.000305881 162 6 0.000003871 0.000673269 0.000068297 163 1 -0.000072935 -0.000071412 0.000025565 164 1 -0.000030190 0.000489118 -0.000051824 165 1 0.000008723 0.000237106 0.000077872 166 1 0.000136345 -0.000162695 -0.000417809 ------------------------------------------------------------------- Cartesian Forces: Max 0.001057677 RMS 0.000131250 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000482616 RMS 0.000045920 Search for a saddle point. Step number 4 out of a maximum of 996 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.01647 0.00153 0.00357 0.00437 0.00664 Eigenvalues --- 0.00945 0.01089 0.01105 0.01132 0.01149 Eigenvalues --- 0.01161 0.01261 0.01375 0.01432 0.01468 Eigenvalues --- 0.01473 0.01477 0.01479 0.01484 0.01494 Eigenvalues --- 0.01500 0.01528 0.01545 0.01570 0.01575 Eigenvalues --- 0.01577 0.01590 0.01592 0.01594 0.01601 Eigenvalues --- 0.01609 0.01641 0.01647 0.01689 0.01710 Eigenvalues --- 0.01714 0.01732 0.01755 0.01766 0.01774 Eigenvalues --- 0.01776 0.01799 0.01805 0.01825 0.01838 Eigenvalues --- 0.01849 0.01865 0.01886 0.01895 0.01908 Eigenvalues --- 0.01915 0.01918 0.01921 0.01922 0.01926 Eigenvalues --- 0.01933 0.01938 0.01942 0.01951 0.01955 Eigenvalues --- 0.01968 0.01993 0.01996 0.02010 0.02035 Eigenvalues --- 0.02046 0.02054 0.02059 0.02064 0.02068 Eigenvalues --- 0.02075 0.02081 0.02088 0.02113 0.02117 Eigenvalues --- 0.02141 0.02142 0.02151 0.02164 0.02178 Eigenvalues --- 0.02201 0.02202 0.02214 0.02224 0.02230 Eigenvalues --- 0.02231 0.02233 0.02237 0.02239 0.02243 Eigenvalues --- 0.02246 0.02249 0.02254 0.02260 0.02272 Eigenvalues --- 0.02283 0.02287 0.02303 0.02312 0.02316 Eigenvalues --- 0.02331 0.02340 0.02343 0.02351 0.02367 Eigenvalues --- 0.02379 0.02394 0.02406 0.02413 0.02441 Eigenvalues --- 0.02459 0.02470 0.02523 0.02528 0.02533 Eigenvalues --- 0.02556 0.02568 0.02573 0.02582 0.02588 Eigenvalues --- 0.02589 0.02595 0.02596 0.02618 0.02621 Eigenvalues --- 0.02626 0.02656 0.02664 0.02673 0.02689 Eigenvalues --- 0.02696 0.02727 0.02735 0.02739 0.02784 Eigenvalues --- 0.02841 0.02854 0.02866 0.02903 0.02911 Eigenvalues --- 0.02957 0.02975 0.03041 0.03055 0.03074 Eigenvalues --- 0.03118 0.03156 0.03240 0.03254 0.03365 Eigenvalues --- 0.03390 0.03492 0.03802 0.03816 0.04328 Eigenvalues --- 0.05019 0.05157 0.06374 0.06602 0.06660 Eigenvalues --- 0.07647 0.08526 0.09162 0.09225 0.10255 Eigenvalues --- 0.11038 0.11208 0.11351 0.11402 0.11424 Eigenvalues --- 0.11427 0.11506 0.11674 0.11718 0.11740 Eigenvalues --- 0.11771 0.11833 0.11872 0.12066 0.12188 Eigenvalues --- 0.12213 0.12246 0.12283 0.12519 0.12543 Eigenvalues --- 0.12559 0.12584 0.12590 0.12681 0.12719 Eigenvalues --- 0.12733 0.12739 0.12789 0.12855 0.13503 Eigenvalues --- 0.13625 0.13852 0.13924 0.13979 0.14136 Eigenvalues --- 0.14193 0.14216 0.14317 0.14385 0.14451 Eigenvalues --- 0.14580 0.14671 0.14718 0.14853 0.14887 Eigenvalues --- 0.14965 0.14994 0.15088 0.15139 0.15416 Eigenvalues --- 0.15635 0.15753 0.15917 0.15979 0.16072 Eigenvalues --- 0.16102 0.16204 0.16216 0.16549 0.16590 Eigenvalues --- 0.16684 0.16751 0.16889 0.17035 0.17128 Eigenvalues --- 0.17241 0.17279 0.17406 0.17443 0.17477 Eigenvalues --- 0.17562 0.17637 0.17679 0.17728 0.17788 Eigenvalues --- 0.17846 0.17907 0.18070 0.18127 0.18192 Eigenvalues --- 0.18336 0.18459 0.18643 0.18696 0.18752 Eigenvalues --- 0.18757 0.18814 0.18881 0.18894 0.18994 Eigenvalues --- 0.19079 0.19123 0.19137 0.19196 0.19240 Eigenvalues --- 0.19264 0.19283 0.19321 0.19367 0.19493 Eigenvalues --- 0.19552 0.19611 0.19650 0.19715 0.19900 Eigenvalues --- 0.19909 0.19946 0.20012 0.20190 0.20339 Eigenvalues --- 0.20509 0.20608 0.21065 0.21086 0.21148 Eigenvalues --- 0.21313 0.21524 0.21723 0.21765 0.21822 Eigenvalues --- 0.22042 0.22130 0.22139 0.22204 0.22277 Eigenvalues --- 0.22525 0.22585 0.22636 0.22707 0.22852 Eigenvalues --- 0.22964 0.23026 0.23107 0.23161 0.23361 Eigenvalues --- 0.23565 0.23833 0.23895 0.24021 0.24230 Eigenvalues --- 0.24543 0.24701 0.24735 0.24955 0.25047 Eigenvalues --- 0.25231 0.25311 0.25433 0.25602 0.25796 Eigenvalues --- 0.25980 0.26145 0.26389 0.26608 0.26773 Eigenvalues --- 0.26834 0.27176 0.27358 0.27421 0.27494 Eigenvalues --- 0.27633 0.27845 0.27933 0.27997 0.28032 Eigenvalues --- 0.28173 0.28316 0.28346 0.28482 0.28598 Eigenvalues --- 0.28617 0.28675 0.28767 0.28910 0.28964 Eigenvalues --- 0.29012 0.29085 0.29358 0.29462 0.29525 Eigenvalues --- 0.29612 0.29721 0.29740 0.29797 0.29958 Eigenvalues --- 0.30175 0.30311 0.30345 0.30446 0.30519 Eigenvalues --- 0.30602 0.30684 0.30823 0.31009 0.31198 Eigenvalues --- 0.31328 0.31487 0.31859 0.32005 0.32062 Eigenvalues --- 0.32254 0.32320 0.32620 0.33007 0.33099 Eigenvalues --- 0.33105 0.33120 0.33200 0.33204 0.33248 Eigenvalues --- 0.33293 0.33313 0.33324 0.33369 0.33462 Eigenvalues --- 0.33521 0.33548 0.33571 0.33603 0.33640 Eigenvalues --- 0.33656 0.33706 0.33708 0.33740 0.33903 Eigenvalues --- 0.33925 0.33960 0.34138 0.34262 0.34310 Eigenvalues --- 0.34469 0.34516 0.34652 0.34689 0.34907 Eigenvalues --- 0.35078 0.35403 0.35418 0.35427 0.35539 Eigenvalues --- 0.35554 0.35643 0.35656 0.35713 0.35757 Eigenvalues --- 0.35817 0.35903 0.35982 0.36110 0.36130 Eigenvalues --- 0.36314 0.36415 0.36584 0.36596 0.36861 Eigenvalues --- 0.37030 0.37287 0.38239 0.38567 0.38921 Eigenvalues --- 0.38978 0.39027 0.39356 0.39556 0.39715 Eigenvalues --- 0.39768 0.40100 0.40353 0.40389 0.40452 Eigenvalues --- 0.40573 0.40697 0.40950 0.41081 0.41247 Eigenvalues --- 0.41297 0.41436 0.41598 0.41760 0.41831 Eigenvalues --- 0.42009 0.42115 0.42220 0.42400 0.42432 Eigenvalues --- 0.42541 0.42679 0.42842 0.42969 0.43031 Eigenvalues --- 0.43168 0.43304 0.43495 0.43560 0.43707 Eigenvalues --- 0.43814 0.43857 0.43888 0.43949 0.43984 Eigenvalues --- 0.44002 0.44061 0.44209 0.44785 0.44913 Eigenvalues --- 0.45011 0.45139 0.45187 0.46506 0.46622 Eigenvalues --- 0.46664 0.46714 0.46934 0.47831 0.48134 Eigenvalues --- 0.50137 0.50530 0.50561 0.50617 0.50630 Eigenvalues --- 0.51584 0.51755 0.51837 0.51906 0.51955 Eigenvalues --- 0.51969 0.52015 Eigenvectors required to have negative eigenvalues: R112 R114 R113 D798 R116 1 0.55660 0.31559 0.22621 -0.18541 0.18144 D801 D826 D825 A434 A432 1 -0.16782 -0.16436 -0.13939 0.13871 0.13774 RFO step: Lambda0=6.663238570D-07 Lambda=-3.24568408D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01385994 RMS(Int)= 0.00025970 Iteration 2 RMS(Cart)= 0.00053420 RMS(Int)= 0.00012438 Iteration 3 RMS(Cart)= 0.00000041 RMS(Int)= 0.00012438 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60567 -0.00001 0.00000 0.00011 0.00011 2.60577 R2 2.70417 0.00001 0.00000 0.00006 0.00006 2.70423 R3 2.04973 -0.00012 0.00000 -0.00052 -0.00052 2.04920 R4 2.70436 0.00000 0.00000 0.00001 0.00001 2.70437 R5 2.04979 -0.00011 0.00000 -0.00048 -0.00048 2.04931 R6 2.75926 -0.00008 0.00000 -0.00033 -0.00034 2.75893 R7 2.68258 -0.00002 0.00000 0.00015 0.00015 2.68273 R8 2.70460 -0.00001 0.00000 -0.00025 -0.00024 2.70436 R9 2.68258 -0.00001 0.00000 0.00037 0.00036 2.68294 R10 2.60546 0.00000 0.00000 0.00027 0.00029 2.60574 R11 2.04980 -0.00011 0.00000 -0.00049 -0.00049 2.04931 R12 2.70540 0.00000 0.00000 -0.00014 -0.00014 2.70526 R13 2.04971 -0.00011 0.00000 -0.00049 -0.00049 2.04922 R14 2.75927 -0.00006 0.00000 -0.00020 -0.00018 2.75909 R15 2.68180 -0.00004 0.00000 0.00019 0.00016 2.68196 R16 2.70300 -0.00002 0.00000 -0.00025 -0.00026 2.70274 R17 2.68431 0.00000 0.00000 0.00047 0.00049 2.68480 R18 2.60631 0.00001 0.00000 0.00026 0.00026 2.60657 R19 2.04978 -0.00011 0.00000 -0.00050 -0.00050 2.04928 R20 2.70372 -0.00001 0.00000 -0.00009 -0.00009 2.70363 R21 2.04971 -0.00011 0.00000 -0.00050 -0.00050 2.04921 R22 2.75496 -0.00008 0.00000 -0.00008 -0.00007 2.75488 R23 2.68615 -0.00002 0.00000 -0.00002 -0.00001 2.68614 R24 2.70629 0.00000 0.00000 -0.00014 -0.00014 2.70615 R25 2.68454 -0.00002 0.00000 0.00015 0.00015 2.68469 R26 2.60382 -0.00001 0.00000 0.00020 0.00021 2.60403 R27 2.04967 -0.00011 0.00000 -0.00048 -0.00048 2.04919 R28 2.70682 0.00000 0.00000 -0.00011 -0.00010 2.70672 R29 2.04971 -0.00011 0.00000 -0.00049 -0.00049 2.04922 R30 2.75442 -0.00007 0.00000 -0.00001 0.00001 2.75443 R31 2.68434 -0.00002 0.00000 0.00004 0.00005 2.68438 R32 2.70649 0.00000 0.00000 -0.00016 -0.00015 2.70634 R33 2.68446 -0.00002 0.00000 0.00005 0.00005 2.68451 R34 2.60384 0.00000 0.00000 0.00022 0.00023 2.60407 R35 2.04970 -0.00011 0.00000 -0.00049 -0.00049 2.04921 R36 2.70647 0.00001 0.00000 -0.00009 -0.00009 2.70638 R37 2.04967 -0.00011 0.00000 -0.00048 -0.00048 2.04920 R38 2.75476 -0.00007 0.00000 -0.00009 -0.00009 2.75467 R39 2.68395 -0.00002 0.00000 0.00005 0.00005 2.68400 R40 2.68616 -0.00002 0.00000 -0.00002 -0.00002 2.68614 R41 2.72238 -0.00003 0.00000 -0.00022 -0.00024 2.72213 R42 2.71511 -0.00002 0.00000 -0.00001 -0.00003 2.71509 R43 2.71969 0.00001 0.00000 -0.00008 -0.00008 2.71961 R44 2.67999 -0.00007 0.00000 -0.00022 -0.00033 2.67966 R45 2.69438 -0.00006 0.00000 -0.00005 -0.00015 2.69423 R46 2.71602 -0.00002 0.00000 -0.00028 -0.00020 2.71582 R47 2.70264 -0.00004 0.00000 -0.00017 -0.00019 2.70245 R48 2.72335 -0.00007 0.00000 -0.00038 -0.00032 2.72304 R49 2.72090 0.00004 0.00000 0.00049 0.00044 2.72134 R50 2.68961 0.00003 0.00000 0.00139 0.00130 2.69091 R51 2.69807 -0.00010 0.00000 -0.00097 -0.00115 2.69692 R52 2.71699 -0.00001 0.00000 -0.00054 -0.00054 2.71645 R53 2.69746 -0.00001 0.00000 0.00051 0.00059 2.69805 R54 2.72443 -0.00003 0.00000 0.00000 -0.00001 2.72442 R55 2.71466 -0.00002 0.00000 -0.00005 -0.00005 2.71461 R56 2.68546 -0.00009 0.00000 -0.00012 -0.00009 2.68536 R57 2.70304 -0.00002 0.00000 -0.00041 -0.00039 2.70265 R58 2.71562 -0.00002 0.00000 -0.00016 -0.00015 2.71546 R59 2.70493 0.00000 0.00000 0.00014 0.00014 2.70507 R60 2.72535 -0.00004 0.00000 -0.00032 -0.00030 2.72505 R61 2.71662 -0.00001 0.00000 0.00003 0.00003 2.71666 R62 2.68473 -0.00009 0.00000 -0.00023 -0.00022 2.68451 R63 2.70532 0.00000 0.00000 0.00005 0.00006 2.70538 R64 2.71623 -0.00001 0.00000 -0.00002 -0.00002 2.71621 R65 2.70481 0.00000 0.00000 -0.00007 -0.00006 2.70474 R66 2.72554 -0.00002 0.00000 -0.00025 -0.00024 2.72530 R67 2.71670 -0.00001 0.00000 -0.00001 -0.00001 2.71669 R68 2.68462 -0.00010 0.00000 -0.00029 -0.00029 2.68433 R69 2.70363 0.00001 0.00000 -0.00006 -0.00006 2.70357 R70 2.70614 0.00000 0.00000 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0.00000 0.00048 0.00048 0.37960 D754 -3.11462 0.00000 0.00000 0.00048 0.00048 -3.11414 D755 -2.42545 -0.00001 0.00000 -0.00024 -0.00023 -2.42568 D756 0.36401 -0.00001 0.00000 -0.00024 -0.00024 0.36377 D757 0.00316 0.00000 0.00000 -0.00057 -0.00057 0.00259 D758 2.77355 0.00001 0.00000 -0.00103 -0.00103 2.77252 D759 -2.76659 -0.00001 0.00000 -0.00060 -0.00059 -2.76719 D760 0.00379 0.00000 0.00000 -0.00105 -0.00105 0.00274 D761 -0.37223 0.00001 0.00000 0.00042 0.00042 -0.37181 D762 2.92817 0.00004 0.00000 0.00208 0.00208 2.93025 D763 2.40244 0.00001 0.00000 0.00039 0.00039 2.40283 D764 -0.58034 0.00004 0.00000 0.00205 0.00205 -0.57829 D765 0.36452 -0.00001 0.00000 0.00004 0.00004 0.36456 D766 -2.93507 -0.00004 0.00000 -0.00236 -0.00236 -2.93743 D767 -2.41063 -0.00001 0.00000 0.00051 0.00052 -2.41011 D768 0.57297 -0.00004 0.00000 -0.00188 -0.00188 0.57109 D769 -0.00186 0.00000 0.00000 -0.00031 -0.00031 -0.00217 D770 2.98380 -0.00003 0.00000 -0.00219 -0.00219 2.98162 D771 -2.98704 0.00003 0.00000 0.00202 0.00202 -2.98502 D772 -0.00138 0.00000 0.00000 0.00014 0.00014 -0.00124 D773 0.00074 0.00000 0.00000 0.00008 0.00007 0.00082 D774 2.98094 -0.00003 0.00000 -0.00206 -0.00205 2.97889 D775 -2.98208 0.00003 0.00000 0.00206 0.00205 -2.98003 D776 -0.00188 0.00000 0.00000 -0.00008 -0.00008 -0.00195 D777 -0.00109 -0.00001 0.00000 -0.00049 -0.00049 -0.00158 D778 2.98649 -0.00004 0.00000 -0.00213 -0.00213 2.98436 D779 -2.98640 0.00002 0.00000 0.00158 0.00158 -2.98482 D780 0.00118 0.00000 0.00000 -0.00007 -0.00007 0.00111 D781 -0.00009 0.00000 0.00000 0.00014 0.00013 0.00004 D782 2.98366 -0.00003 0.00000 -0.00176 -0.00176 2.98190 D783 -2.98402 0.00003 0.00000 0.00189 0.00189 -2.98213 D784 -0.00027 0.00000 0.00000 -0.00001 -0.00001 -0.00027 D785 0.00148 0.00000 0.00000 -0.00016 -0.00016 0.00132 D786 2.98573 -0.00002 0.00000 -0.00176 -0.00176 2.98397 D787 -2.98399 0.00003 0.00000 0.00157 0.00157 -2.98242 D788 0.00026 0.00000 0.00000 -0.00004 -0.00004 0.00022 D789 -0.05085 -0.00001 0.00000 -0.00680 -0.00673 -0.05758 D790 -3.12941 -0.00003 0.00000 -0.02975 -0.02984 3.12394 D791 2.98153 0.00009 0.00000 0.01087 0.01111 2.99263 D792 -0.09703 0.00006 0.00000 -0.01208 -0.01200 -0.10903 D793 -0.00665 0.00004 0.00000 0.00986 0.00980 0.00316 D794 -3.13354 0.00003 0.00000 0.00594 0.00592 -3.12762 D795 -3.03910 -0.00006 0.00000 -0.00866 -0.00874 -3.04784 D796 0.11719 -0.00007 0.00000 -0.01259 -0.01263 0.10457 D797 -1.27917 -0.00014 0.00000 -0.05300 -0.05306 -1.33223 D798 0.65174 -0.00011 0.00000 -0.02336 -0.02355 0.62819 D799 3.00365 -0.00027 0.00000 -0.06022 -0.06011 2.94354 D800 1.75090 -0.00004 0.00000 -0.03461 -0.03457 1.71633 D801 -2.60138 -0.00001 0.00000 -0.00497 -0.00506 -2.60644 D802 -0.24947 -0.00018 0.00000 -0.04183 -0.04162 -0.29109 D803 0.07072 -0.00001 0.00000 -0.00057 -0.00060 0.07012 D804 -3.10188 0.00000 0.00000 0.00197 0.00197 -3.09991 D805 -3.13285 0.00001 0.00000 0.02269 0.02255 -3.11031 D806 -0.02227 0.00002 0.00000 0.02522 0.02512 0.00285 D807 3.02432 0.00009 0.00000 0.02564 0.02589 3.05021 D808 -0.23638 0.00022 0.00000 0.07268 0.07302 -0.16336 D809 -0.05259 0.00007 0.00000 0.00192 0.00208 -0.05051 D810 2.96991 0.00020 0.00000 0.04897 0.04920 3.01911 D811 -0.03192 0.00002 0.00000 0.00536 0.00533 -0.02659 D812 3.11382 0.00001 0.00000 0.00362 0.00363 3.11744 D813 3.14146 0.00000 0.00000 0.00278 0.00272 -3.13901 D814 0.00401 0.00000 0.00000 0.00105 0.00102 0.00503 D815 -0.02839 0.00002 0.00000 -0.00264 -0.00261 -0.03101 D816 3.13225 -0.00001 0.00000 -0.00350 -0.00349 3.12877 D817 3.10908 0.00002 0.00000 -0.00091 -0.00092 3.10816 D818 -0.01346 0.00000 0.00000 -0.00177 -0.00179 -0.01525 D819 0.04749 -0.00004 0.00000 -0.00512 -0.00512 0.04237 D820 -3.10904 -0.00003 0.00000 -0.00113 -0.00117 -3.11021 D821 -3.11325 -0.00002 0.00000 -0.00425 -0.00424 -3.11748 D822 0.01340 -0.00001 0.00000 -0.00026 -0.00028 0.01312 D823 -2.55543 -0.00002 0.00000 -0.03460 -0.03450 -2.58993 D824 -2.48389 -0.00002 0.00000 -0.04265 -0.04237 -2.52625 D825 1.34737 0.00021 0.00000 0.00408 0.00398 1.35136 D826 1.41892 0.00020 0.00000 -0.00396 -0.00388 1.41503 D827 1.77166 -0.00026 0.00000 -0.10937 -0.10917 1.66249 D828 1.36026 -0.00022 0.00000 -0.09405 -0.09422 1.26604 D829 -1.48440 -0.00015 0.00000 -0.06440 -0.06402 -1.54842 D830 -1.89580 -0.00011 0.00000 -0.04907 -0.04907 -1.94487 Item Value Threshold Converged? Maximum Force 0.000483 0.000450 NO RMS Force 0.000046 0.000300 YES Maximum Displacement 0.263413 0.001800 NO RMS Displacement 0.013723 0.001200 NO Predicted change in Energy=-1.841488D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C138H28 Framework group C1[X(C138H28)] Deg. of freedom 492 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.463623 0.265367 -3.528790 2 6 0 -7.395984 1.589716 -3.150723 3 6 0 -6.168279 2.148292 -2.672438 4 6 0 -6.124887 3.048731 -1.524044 5 6 0 -7.306274 3.417099 -0.805265 6 6 0 -7.301348 3.461794 0.572902 7 6 0 -6.115379 3.140300 1.307405 8 6 0 -6.155879 2.312496 2.509417 9 6 0 -7.382271 1.789086 3.026680 10 6 0 -7.453355 0.491111 3.487963 11 6 0 -6.300477 -0.355574 3.457909 12 6 0 -6.378203 -1.756192 3.061084 13 6 0 -7.613085 -2.364048 2.665740 14 6 0 -7.659279 -3.214399 1.582395 15 6 0 -6.472871 -3.504009 0.833965 16 6 0 -6.473034 -3.548526 -0.622937 17 6 0 -7.659734 -3.309338 -1.388143 18 6 0 -7.615229 -2.530090 -2.523799 19 6 0 -6.381820 -1.945358 -2.957224 20 6 0 -6.307901 -0.574584 -3.447563 21 6 0 -5.045777 0.078553 -3.416619 22 6 0 -4.976051 1.463112 -3.025278 23 6 0 -3.701704 1.988445 -2.611478 24 6 0 -3.660127 2.871806 -1.503006 25 6 0 -4.891853 3.190564 -0.834698 26 6 0 -4.885809 3.238561 0.605460 27 6 0 -3.645778 2.959837 1.282545 28 6 0 -3.689524 2.138630 2.445041 29 6 0 -4.962347 1.645770 2.896002 30 6 0 -5.036489 0.290124 3.381004 31 6 0 -3.833710 -0.495204 3.393223 32 6 0 -3.908827 -1.862848 3.014752 33 6 0 -5.185941 -2.394943 2.626536 34 6 0 -5.233984 -3.286253 1.493964 35 6 0 -4.001980 -3.590115 0.818313 36 6 0 -4.002424 -3.630271 -0.601701 37 6 0 -5.234255 -3.368423 -1.294539 38 6 0 -5.187935 -2.549315 -2.480607 39 6 0 -3.911579 -2.037763 -2.900068 40 6 0 -3.838719 -0.699360 -3.370332 41 6 0 -2.565728 -0.043876 -3.397080 42 6 0 -2.494607 1.338239 -3.002429 43 6 0 -1.239193 1.884091 -2.592483 44 6 0 -1.204158 2.815013 -1.517384 45 6 0 -2.410156 3.105373 -0.848691 46 6 0 -2.405193 3.139776 0.600404 47 6 0 -1.186852 2.832288 1.264512 48 6 0 -1.232045 2.000588 2.431117 49 6 0 -2.487158 1.503904 2.880812 50 6 0 -2.560233 0.155559 3.379740 51 6 0 -1.375877 -0.627357 3.409949 52 6 0 -1.450675 -2.014121 3.032972 53 6 0 -2.707932 -2.543320 2.635414 54 6 0 -2.755354 -3.435268 1.504965 55 6 0 -1.543031 -3.748575 0.832200 56 6 0 -1.544212 -3.788266 -0.606889 57 6 0 -2.756155 -3.513388 -1.295775 58 6 0 -2.710258 -2.689128 -2.476567 59 6 0 -1.454485 -2.180178 -2.902844 60 6 0 -1.380985 -0.821620 -3.367270 61 6 0 -0.107254 -0.159718 -3.360777 62 6 0 -0.034107 1.206009 -2.976292 63 6 0 1.235986 1.750979 -2.589783 64 6 0 1.299011 2.682231 -1.516394 65 6 0 0.075497 3.234144 -0.880119 66 6 0 0.059113 3.028568 0.599463 67 6 0 1.273707 2.706246 1.266642 68 6 0 1.230204 1.872868 2.433823 69 6 0 -0.031181 1.359361 2.861631 70 6 0 -0.102397 0.026048 3.364449 71 6 0 1.094445 -0.757358 3.410784 72 6 0 1.022589 -2.144753 3.033888 73 6 0 -0.245319 -2.676481 2.626673 74 6 0 -0.291692 -3.559739 1.508312 75 6 0 0.932979 -3.880064 0.833487 76 6 0 0.931425 -3.920611 -0.605671 77 6 0 -0.294341 -3.636593 -1.294225 78 6 0 -0.250119 -2.818245 -2.459067 79 6 0 1.015695 -2.312597 -2.902042 80 6 0 1.088303 -0.954175 -3.366946 81 6 0 2.349231 -0.307214 -3.394329 82 6 0 2.425685 1.074264 -2.999314 83 6 0 3.694254 1.590622 -2.603502 84 6 0 3.744684 2.473308 -1.495612 85 6 0 2.525597 2.840336 -0.844197 86 6 0 2.518953 2.885636 0.603581 87 6 0 3.733684 2.572822 1.288156 88 6 0 3.688929 1.750802 2.448834 89 6 0 2.424650 1.245713 2.883311 90 6 0 2.354558 -0.102917 3.379913 91 6 0 3.552572 -0.884899 3.395023 92 6 0 3.483137 -2.252538 3.016972 93 6 0 2.217079 -2.803148 2.636770 94 6 0 2.171063 -3.695491 1.507247 95 6 0 3.395212 -3.982136 0.822160 96 6 0 3.392755 -4.024217 -0.597671 97 6 0 2.166424 -3.776207 -1.293341 98 6 0 2.209571 -2.952951 -2.474670 99 6 0 3.474099 -2.433621 -2.897302 100 6 0 3.545247 -1.094914 -3.366674 101 6 0 4.828426 -0.450034 -3.409863 102 6 0 4.906223 0.933127 -3.015847 103 6 0 6.163690 1.487256 -2.660028 104 6 0 6.213881 2.389537 -1.513499 105 6 0 5.002019 2.663410 -0.827248 106 6 0 4.997461 2.717752 0.612972 107 6 0 6.208662 2.489480 1.316772 108 6 0 6.159404 1.662437 2.517928 109 6 0 4.901367 1.125859 2.902303 110 6 0 4.831214 -0.230991 3.385608 111 6 0 6.019765 -1.006700 3.463542 112 6 0 5.949732 -2.407010 3.066101 113 6 0 4.697041 -2.917014 2.630911 114 6 0 4.651639 -3.809444 1.498963 115 6 0 5.861221 -4.157496 0.840399 116 6 0 5.857947 -4.205444 -0.615952 117 6 0 4.645985 -3.896238 -1.289572 118 6 0 4.688189 -3.078536 -2.476866 119 6 0 5.940296 -2.605039 -2.951544 120 6 0 6.013968 -1.234049 -3.440158 121 6 0 7.252687 -0.521649 -3.518014 122 6 0 7.325823 0.801694 -3.137330 123 6 0 7.426976 2.632942 -0.793466 124 6 0 7.424115 2.682029 0.584122 125 6 0 7.323116 1.012343 3.038350 126 6 0 7.255945 -0.286126 3.497519 127 6 0 7.114249 -3.142113 2.672013 128 6 0 7.071245 -3.993510 1.589545 129 6 0 7.064094 -4.096688 -1.380742 130 6 0 7.103889 -3.318775 -2.517335 131 1 0 8.299895 1.272699 -3.063464 132 1 0 8.171212 -1.055829 -3.734532 133 1 0 8.377141 2.630018 -1.316221 134 1 0 8.372234 2.714601 1.109489 135 1 0 8.295127 1.482709 2.938404 136 1 0 8.176239 -0.802378 3.747541 137 1 0 8.073001 -2.921652 3.128192 138 1 0 7.997104 -4.421270 1.221122 139 1 0 7.990258 -4.504579 -0.991145 140 1 0 8.060425 -3.134231 -2.993725 141 1 0 -8.433515 -0.168822 -3.744876 142 1 0 -8.314473 2.161764 -3.078851 143 1 0 -8.250433 3.515762 -1.329528 144 1 0 -8.242118 3.593127 1.095999 145 1 0 -8.299455 2.358235 2.922606 146 1 0 -8.423926 0.074687 3.733927 147 1 0 -8.543616 -2.044651 3.121802 148 1 0 -8.624785 -3.541946 1.213024 149 1 0 -8.624597 -3.615574 -0.999335 150 1 0 -8.546302 -2.243568 -3.000145 151 6 0 1.207636 5.776475 -0.641014 152 6 0 1.230353 6.084075 0.786130 153 6 0 2.459345 6.610443 1.335471 154 6 0 3.536697 6.891643 0.542743 155 6 0 3.483912 6.639258 -0.857425 156 6 0 2.358430 6.075685 -1.415118 157 1 0 2.495834 6.804297 2.404445 158 1 0 4.440806 7.307739 0.978711 159 1 0 4.341139 6.877414 -1.480328 160 1 0 2.332606 5.857365 -2.479667 161 6 0 0.100155 5.086439 -1.231256 162 6 0 0.156016 5.848492 1.610657 163 1 0 -0.884496 5.318470 -0.831582 164 1 0 0.094906 5.080287 -2.320256 165 1 0 0.239259 6.011200 2.681298 166 1 0 -0.817855 5.561696 1.243009 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0215113 0.0113380 0.0103148 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: 6-31G (6D, 7F) There are 1298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1298 basis functions, 3148 primitive gaussians, 1298 cartesian basis functions 428 alpha electrons 428 beta electrons nuclear repulsion energy 31299.3441019186 Hartrees. NAtoms= 166 NActive= 166 NUniq= 166 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1298 RedAO= T NBF= 1298 NBsUse= 1298 1.00D-06 NBFU= 1298 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -5274.52480137 A.U. after 20 cycles Convg = 0.4799D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.004463132 RMS 0.000707473 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) There are 396 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 396 basis functions, 744 primitive gaussians, 396 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1968.1930423518 Hartrees. NAtoms= 166 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 396 RedAO= T NBF= 396 NBsUse= 396 1.00D-06 NBFU= 396 Initial guess read from the read-write file. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=3121628471. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -925.199247028 A.U. after 13 cycles Convg = 0.7728D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.081205383 RMS 0.012967083 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: 6-31G (6D, 7F) There are 252 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 252 basis functions, 600 primitive gaussians, 252 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1968.1930423518 Hartrees. NAtoms= 166 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 252 RedAO= T NBF= 252 NBsUse= 252 1.00D-06 NBFU= 252 Initial guess read from the read-write file. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=516786059. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -924.988583557 A.U. after 15 cycles Convg = 0.4838D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.080605127 RMS 0.012694659 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: -924.988583556723 ONIOM: gridpoint 2 method: high system: model energy: -925.199247028169 ONIOM: gridpoint 3 method: low system: real energy: -5274.524801373573 ONIOM: extrapolated energy = -5274.735464845018 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-3.05456262D-01 1.15295520D+00-3.31206168D-02 ONIOM: Dipole moment (Debye): X= -0.7764 Y= 2.9305 Z= -0.0842 Tot= 3.0328 ONIOM: Integrating ONIOM file 5 number 695 Rotating derivatives to standard orientation. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077958 0.000019955 -0.000031472 2 6 -0.000075899 -0.000051095 -0.000011705 3 6 -0.000000164 -0.000010642 0.000041325 4 6 0.000010685 0.000023110 -0.000020576 5 6 -0.000080892 -0.000022738 -0.000034423 6 6 -0.000077829 -0.000028465 0.000046661 7 6 -0.000011396 0.000041428 0.000030025 8 6 0.000012072 -0.000002120 -0.000023320 9 6 -0.000087931 -0.000020325 0.000016881 10 6 -0.000089658 0.000014035 0.000033914 11 6 0.000031939 0.000020892 -0.000013363 12 6 0.000018453 0.000002156 -0.000002979 13 6 -0.000068867 -0.000006867 0.000044505 14 6 -0.000071813 0.000057325 -0.000027815 15 6 0.000009897 0.000004721 -0.000007016 16 6 0.000010827 -0.000001415 -0.000015339 17 6 -0.000067178 0.000050281 0.000014931 18 6 -0.000068159 -0.000016222 -0.000062937 19 6 0.000009410 -0.000014113 -0.000002966 20 6 0.000027887 0.000000155 0.000010160 21 6 0.000021188 0.000006810 0.000011072 22 6 0.000044180 -0.000003326 0.000016436 23 6 -0.000014253 -0.000003138 0.000034460 24 6 0.000038770 0.000038078 -0.000076090 25 6 -0.000005285 0.000010001 0.000004984 26 6 0.000051247 0.000019562 0.000046780 27 6 -0.000043434 -0.000074074 0.000052190 28 6 -0.000076390 -0.000076438 -0.000092928 29 6 0.000031883 0.000000544 -0.000014877 30 6 0.000014640 0.000010270 -0.000010213 31 6 -0.000020375 0.000033585 -0.000001481 32 6 -0.000014599 -0.000006760 0.000011860 33 6 0.000013556 0.000002599 -0.000006839 34 6 0.000020748 0.000005046 -0.000007398 35 6 -0.000010816 0.000016303 -0.000025754 36 6 -0.000011575 0.000011486 0.000002276 37 6 0.000022096 -0.000004049 -0.000006274 38 6 0.000018788 -0.000010217 -0.000001872 39 6 -0.000009918 -0.000014441 -0.000018466 40 6 -0.000023191 0.000007826 -0.000003955 41 6 0.000027716 0.000000213 0.000020408 42 6 0.000025243 -0.000043113 0.000003274 43 6 0.000334916 0.000160191 -0.000089981 44 6 0.000179439 -0.000148189 0.000127221 45 6 0.000089614 0.000094613 0.000320675 46 6 -0.000054047 0.000161406 -0.000398062 47 6 0.000732146 -0.000626455 -0.000545747 48 6 0.000328640 0.000166538 0.000075746 49 6 0.000060023 0.000004228 0.000018844 50 6 0.000048255 0.000025437 -0.000008997 51 6 -0.000001511 -0.000011999 -0.000014457 52 6 -0.000011752 0.000015727 -0.000011680 53 6 0.000023259 0.000006404 -0.000020510 54 6 0.000018495 -0.000002523 -0.000004122 55 6 -0.000004031 -0.000009533 -0.000009612 56 6 -0.000002548 -0.000009595 -0.000013848 57 6 0.000017631 -0.000013324 -0.000011767 58 6 0.000018327 -0.000011800 0.000007077 59 6 0.000004993 0.000000436 0.000007605 60 6 0.000030805 -0.000024862 -0.000002329 61 6 0.000003983 0.000004155 -0.000009977 62 6 0.000021471 -0.000163439 0.000111149 63 6 -0.000236348 0.000084731 -0.000096740 64 6 -0.000407825 0.000058089 0.000039316 65 6 0.000016685 0.000650250 0.001038357 66 6 -0.000132506 0.000684204 -0.000261282 67 6 -0.000528568 -0.000551978 -0.000451932 68 6 -0.000217132 0.000101052 0.000052518 69 6 0.000082780 -0.000051551 -0.000129384 70 6 0.000003363 -0.000105631 -0.000011669 71 6 0.000031878 -0.000017279 -0.000020503 72 6 0.000009515 0.000002231 -0.000012108 73 6 0.000002539 0.000017939 -0.000014761 74 6 -0.000004002 0.000006054 0.000015365 75 6 0.000027530 -0.000011241 -0.000008551 76 6 0.000003321 -0.000010944 -0.000013312 77 6 0.000006234 0.000009388 -0.000009583 78 6 -0.000001435 -0.000009289 -0.000019276 79 6 0.000007955 0.000006893 0.000011070 80 6 -0.000036889 -0.000036246 -0.000006870 81 6 -0.000017339 0.000007687 0.000011725 82 6 -0.000038352 -0.000053084 -0.000010126 83 6 0.000002874 -0.000009393 0.000022351 84 6 0.000004515 -0.000018234 -0.000053632 85 6 -0.000090987 0.000063198 0.000587469 86 6 -0.000026507 0.000146703 -0.000441541 87 6 0.000012856 -0.000033192 0.000033224 88 6 0.000016817 -0.000016028 -0.000027816 89 6 -0.000018936 -0.000027298 -0.000029572 90 6 -0.000036336 0.000038522 -0.000006010 91 6 0.000011636 0.000024381 -0.000005351 92 6 0.000008778 -0.000011054 0.000005881 93 6 -0.000002061 -0.000007768 -0.000012959 94 6 -0.000019352 -0.000004049 -0.000012668 95 6 0.000016369 0.000009370 -0.000023444 96 6 0.000007059 0.000006528 0.000000606 97 6 0.000000135 -0.000012589 -0.000004402 98 6 -0.000020889 -0.000021822 0.000000913 99 6 0.000015868 -0.000012463 -0.000018694 100 6 0.000018197 0.000005534 -0.000009723 101 6 -0.000021320 -0.000005387 0.000007332 102 6 -0.000024915 -0.000015833 0.000012699 103 6 -0.000010051 -0.000020014 0.000035669 104 6 -0.000004156 0.000013586 -0.000011335 105 6 -0.000021117 0.000014303 0.000039102 106 6 -0.000036193 0.000021830 -0.000006769 107 6 0.000000698 0.000031519 0.000010857 108 6 -0.000012467 0.000003774 -0.000002591 109 6 -0.000026339 -0.000010100 -0.000016670 110 6 -0.000017725 0.000007734 -0.000016320 111 6 -0.000019307 -0.000009633 -0.000009633 112 6 -0.000010165 0.000008723 -0.000013073 113 6 -0.000002459 -0.000006044 -0.000013631 114 6 -0.000015614 -0.000009891 -0.000007920 115 6 0.000002114 -0.000006601 0.000002307 116 6 -0.000005267 -0.000010877 -0.000023394 117 6 -0.000006916 -0.000013934 -0.000004022 118 6 -0.000014932 -0.000017185 0.000000444 119 6 -0.000004101 -0.000008154 -0.000000661 120 6 -0.000018618 -0.000020743 0.000000816 121 6 0.000069442 0.000019814 -0.000036967 122 6 0.000074698 -0.000058961 -0.000002913 123 6 0.000066870 -0.000026051 -0.000034315 124 6 0.000063663 -0.000028320 0.000042436 125 6 0.000069906 -0.000042904 0.000005175 126 6 0.000077929 0.000036524 0.000035017 127 6 0.000070113 -0.000016774 0.000045417 128 6 0.000067204 0.000045950 -0.000034036 129 6 0.000067094 0.000046724 0.000024988 130 6 0.000070791 -0.000022252 -0.000069312 131 1 -0.000051234 0.000020161 0.000006654 132 1 -0.000048688 -0.000047259 0.000024866 133 1 -0.000049818 0.000006896 0.000042180 134 1 -0.000051868 0.000010117 -0.000032595 135 1 -0.000051559 0.000036914 0.000001211 136 1 -0.000048074 -0.000026767 -0.000027798 137 1 -0.000048923 0.000008235 -0.000041278 138 1 -0.000044823 -0.000036717 0.000006554 139 1 -0.000046057 -0.000041858 -0.000029097 140 1 -0.000048130 -0.000009131 0.000029343 141 1 0.000054111 -0.000034842 0.000022238 142 1 0.000046782 0.000038738 0.000008640 143 1 0.000048685 0.000017445 0.000042898 144 1 0.000047616 0.000024334 -0.000025519 145 1 0.000047190 0.000052507 0.000003784 146 1 0.000051675 -0.000012902 -0.000025365 147 1 0.000050642 0.000025713 -0.000038853 148 1 0.000055563 -0.000023103 0.000006120 149 1 0.000055350 -0.000027974 -0.000024293 150 1 0.000049548 0.000009736 0.000028929 151 6 -0.000781048 -0.000018544 -0.000913722 152 6 -0.000818442 0.000433700 0.000840019 153 6 0.000442500 -0.000103693 0.000101072 154 6 -0.000239898 0.000061725 0.000433772 155 6 -0.000236679 0.000143398 -0.000394426 156 6 0.000382115 -0.000096066 -0.000118549 157 1 0.000001679 -0.000013249 0.000019444 158 1 -0.000013541 0.000005996 0.000028612 159 1 -0.000017585 -0.000011634 0.000007314 160 1 -0.000004262 -0.000006865 0.000012996 161 6 0.000424153 -0.000470722 0.000242958 162 6 -0.000111753 -0.000674646 0.000091281 163 1 -0.000032633 -0.000183732 0.000247100 164 1 0.000121529 0.000323166 0.000055642 165 1 0.000057704 0.000162888 0.000092269 166 1 0.000616122 0.000051352 -0.000239300 ------------------------------------------------------------------- Cartesian Forces: Max 0.001038357 RMS 0.000152426 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000746478 RMS 0.000064780 Search for a saddle point. Step number 5 out of a maximum of 996 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.01649 0.00195 0.00388 0.00439 0.00666 Eigenvalues --- 0.00945 0.01089 0.01105 0.01131 0.01149 Eigenvalues --- 0.01161 0.01263 0.01376 0.01432 0.01468 Eigenvalues --- 0.01473 0.01477 0.01479 0.01484 0.01494 Eigenvalues --- 0.01500 0.01528 0.01544 0.01569 0.01575 Eigenvalues --- 0.01577 0.01590 0.01592 0.01594 0.01600 Eigenvalues --- 0.01608 0.01640 0.01647 0.01689 0.01710 Eigenvalues --- 0.01713 0.01732 0.01754 0.01766 0.01772 Eigenvalues --- 0.01776 0.01799 0.01804 0.01825 0.01838 Eigenvalues --- 0.01848 0.01864 0.01886 0.01894 0.01908 Eigenvalues --- 0.01915 0.01917 0.01921 0.01921 0.01926 Eigenvalues --- 0.01933 0.01938 0.01941 0.01951 0.01954 Eigenvalues --- 0.01968 0.01993 0.01995 0.02010 0.02034 Eigenvalues --- 0.02046 0.02054 0.02059 0.02064 0.02067 Eigenvalues --- 0.02075 0.02081 0.02088 0.02113 0.02117 Eigenvalues --- 0.02141 0.02142 0.02150 0.02164 0.02178 Eigenvalues --- 0.02201 0.02202 0.02213 0.02223 0.02229 Eigenvalues --- 0.02231 0.02233 0.02237 0.02239 0.02243 Eigenvalues --- 0.02246 0.02249 0.02254 0.02260 0.02272 Eigenvalues --- 0.02283 0.02287 0.02303 0.02312 0.02316 Eigenvalues --- 0.02331 0.02340 0.02343 0.02351 0.02367 Eigenvalues --- 0.02379 0.02393 0.02406 0.02413 0.02441 Eigenvalues --- 0.02459 0.02470 0.02523 0.02528 0.02533 Eigenvalues --- 0.02556 0.02568 0.02573 0.02582 0.02588 Eigenvalues --- 0.02589 0.02594 0.02596 0.02618 0.02621 Eigenvalues --- 0.02625 0.02656 0.02664 0.02672 0.02689 Eigenvalues --- 0.02696 0.02727 0.02734 0.02739 0.02784 Eigenvalues --- 0.02841 0.02854 0.02866 0.02903 0.02911 Eigenvalues --- 0.02957 0.02975 0.03041 0.03055 0.03073 Eigenvalues --- 0.03118 0.03154 0.03240 0.03254 0.03364 Eigenvalues --- 0.03388 0.03491 0.03802 0.03816 0.04328 Eigenvalues --- 0.05019 0.05157 0.06371 0.06594 0.06649 Eigenvalues --- 0.07633 0.08511 0.09161 0.09223 0.10217 Eigenvalues --- 0.11016 0.11206 0.11346 0.11400 0.11423 Eigenvalues --- 0.11426 0.11494 0.11671 0.11717 0.11738 Eigenvalues --- 0.11770 0.11830 0.11868 0.12056 0.12185 Eigenvalues --- 0.12211 0.12245 0.12282 0.12518 0.12540 Eigenvalues --- 0.12557 0.12582 0.12587 0.12677 0.12717 Eigenvalues --- 0.12731 0.12737 0.12788 0.12850 0.13500 Eigenvalues --- 0.13621 0.13852 0.13923 0.13974 0.14135 Eigenvalues --- 0.14192 0.14215 0.14314 0.14383 0.14451 Eigenvalues --- 0.14579 0.14669 0.14712 0.14852 0.14887 Eigenvalues --- 0.14964 0.14993 0.15087 0.15138 0.15414 Eigenvalues --- 0.15633 0.15752 0.15915 0.15974 0.16070 Eigenvalues --- 0.16101 0.16203 0.16214 0.16544 0.16578 Eigenvalues --- 0.16676 0.16748 0.16888 0.17035 0.17118 Eigenvalues --- 0.17240 0.17273 0.17405 0.17441 0.17477 Eigenvalues --- 0.17562 0.17636 0.17678 0.17726 0.17787 Eigenvalues --- 0.17845 0.17907 0.18069 0.18126 0.18192 Eigenvalues --- 0.18335 0.18457 0.18643 0.18695 0.18750 Eigenvalues --- 0.18754 0.18813 0.18879 0.18893 0.18993 Eigenvalues --- 0.19079 0.19123 0.19136 0.19195 0.19240 Eigenvalues --- 0.19260 0.19281 0.19319 0.19367 0.19493 Eigenvalues --- 0.19551 0.19610 0.19649 0.19714 0.19889 Eigenvalues --- 0.19907 0.19945 0.20010 0.20188 0.20339 Eigenvalues --- 0.20508 0.20607 0.21064 0.21084 0.21147 Eigenvalues --- 0.21313 0.21523 0.21721 0.21765 0.21821 Eigenvalues --- 0.22041 0.22130 0.22139 0.22204 0.22277 Eigenvalues --- 0.22525 0.22584 0.22636 0.22706 0.22852 Eigenvalues --- 0.22963 0.23025 0.23106 0.23160 0.23360 Eigenvalues --- 0.23564 0.23831 0.23894 0.24018 0.24228 Eigenvalues --- 0.24542 0.24701 0.24731 0.24955 0.25045 Eigenvalues --- 0.25229 0.25309 0.25433 0.25601 0.25791 Eigenvalues --- 0.25986 0.26146 0.26386 0.26605 0.26769 Eigenvalues --- 0.26831 0.27174 0.27358 0.27421 0.27494 Eigenvalues --- 0.27630 0.27844 0.27933 0.27997 0.28032 Eigenvalues --- 0.28172 0.28309 0.28345 0.28482 0.28592 Eigenvalues --- 0.28616 0.28674 0.28759 0.28909 0.28959 Eigenvalues --- 0.29012 0.29084 0.29357 0.29461 0.29525 Eigenvalues --- 0.29612 0.29720 0.29740 0.29797 0.29957 Eigenvalues --- 0.30176 0.30312 0.30345 0.30444 0.30519 Eigenvalues --- 0.30600 0.30685 0.30823 0.31008 0.31197 Eigenvalues --- 0.31327 0.31488 0.31859 0.32005 0.32059 Eigenvalues --- 0.32253 0.32320 0.32619 0.33007 0.33099 Eigenvalues --- 0.33104 0.33119 0.33200 0.33204 0.33248 Eigenvalues --- 0.33293 0.33313 0.33324 0.33369 0.33460 Eigenvalues --- 0.33520 0.33548 0.33570 0.33604 0.33640 Eigenvalues --- 0.33655 0.33706 0.33708 0.33736 0.33903 Eigenvalues --- 0.33924 0.33958 0.34138 0.34263 0.34309 Eigenvalues --- 0.34468 0.34515 0.34652 0.34688 0.34907 Eigenvalues --- 0.35078 0.35402 0.35418 0.35426 0.35539 Eigenvalues --- 0.35553 0.35629 0.35656 0.35713 0.35756 Eigenvalues --- 0.35817 0.35903 0.35982 0.36109 0.36130 Eigenvalues --- 0.36312 0.36412 0.36573 0.36595 0.36852 Eigenvalues --- 0.37030 0.37286 0.38238 0.38567 0.38921 Eigenvalues --- 0.38977 0.39027 0.39355 0.39554 0.39711 Eigenvalues --- 0.39766 0.40099 0.40353 0.40388 0.40453 Eigenvalues --- 0.40572 0.40696 0.40950 0.41080 0.41247 Eigenvalues --- 0.41297 0.41436 0.41597 0.41759 0.41831 Eigenvalues --- 0.42008 0.42115 0.42219 0.42400 0.42432 Eigenvalues --- 0.42540 0.42679 0.42842 0.42969 0.43030 Eigenvalues --- 0.43165 0.43300 0.43494 0.43560 0.43707 Eigenvalues --- 0.43814 0.43856 0.43888 0.43948 0.43984 Eigenvalues --- 0.44002 0.44061 0.44209 0.44784 0.44913 Eigenvalues --- 0.45011 0.45139 0.45187 0.46496 0.46609 Eigenvalues --- 0.46664 0.46713 0.46934 0.47831 0.48135 Eigenvalues --- 0.50134 0.50530 0.50561 0.50617 0.50630 Eigenvalues --- 0.51585 0.51755 0.51837 0.51906 0.51955 Eigenvalues --- 0.51969 0.52015 Eigenvectors required to have negative eigenvalues: R112 R114 R113 D798 D801 1 0.57144 0.32708 0.23272 -0.17774 -0.16415 D826 R116 A434 A432 D825 1 -0.16184 0.15294 0.14313 0.14251 -0.13809 RFO step: Lambda0=2.210608973D-05 Lambda=-5.40476916D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00222150 RMS(Int)= 0.00000769 Iteration 2 RMS(Cart)= 0.00001082 RMS(Int)= 0.00000501 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000501 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60577 0.00001 0.00000 -0.00003 -0.00003 2.60575 R2 2.70423 -0.00003 0.00000 -0.00009 -0.00008 2.70415 R3 2.04920 0.00007 0.00000 0.00015 0.00015 2.04935 R4 2.70437 -0.00001 0.00000 -0.00006 -0.00006 2.70432 R5 2.04931 0.00006 0.00000 0.00014 0.00014 2.04945 R6 2.75893 0.00006 0.00000 0.00005 0.00005 2.75897 R7 2.68273 -0.00002 0.00000 -0.00007 -0.00007 2.68266 R8 2.70436 -0.00003 0.00000 -0.00006 -0.00006 2.70431 R9 2.68294 0.00001 0.00000 -0.00003 -0.00003 2.68290 R10 2.60574 -0.00001 0.00000 -0.00006 -0.00006 2.60568 R11 2.04931 0.00006 0.00000 0.00014 0.00014 2.04945 R12 2.70526 -0.00002 0.00000 -0.00009 -0.00009 2.70518 R13 2.04922 0.00006 0.00000 0.00013 0.00013 2.04936 R14 2.75909 0.00006 0.00000 0.00004 0.00004 2.75912 R15 2.68196 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D740 -0.58450 0.00000 0.00000 -0.00009 -0.00009 -0.58459 D741 -0.39181 0.00000 0.00000 0.00001 0.00001 -0.39180 D742 2.41296 0.00001 0.00000 0.00008 0.00008 2.41304 D743 3.10725 0.00000 0.00000 0.00004 0.00004 3.10729 D744 -0.37117 0.00001 0.00000 0.00011 0.00011 -0.37106 D745 -2.39611 -0.00001 0.00000 -0.00013 -0.00012 -2.39623 D746 0.58610 0.00000 0.00000 -0.00007 -0.00007 0.58603 D747 0.37260 0.00000 0.00000 -0.00016 -0.00016 0.37244 D748 -2.92838 0.00001 0.00000 -0.00011 -0.00011 -2.92848 D749 0.00422 0.00000 0.00000 0.00006 0.00006 0.00428 D750 2.81537 0.00001 0.00000 0.00013 0.00013 2.81550 D751 -2.80581 -0.00001 0.00000 -0.00001 -0.00001 -2.80582 D752 0.00534 0.00000 0.00000 0.00007 0.00007 0.00541 D753 0.37960 0.00000 0.00000 -0.00009 -0.00009 0.37951 D754 -3.11414 0.00000 0.00000 -0.00012 -0.00012 -3.11426 D755 -2.42568 -0.00001 0.00000 -0.00017 -0.00017 -2.42585 D756 0.36377 -0.00001 0.00000 -0.00019 -0.00019 0.36358 D757 0.00259 -0.00001 0.00000 0.00009 0.00009 0.00268 D758 2.77252 -0.00001 0.00000 0.00009 0.00009 2.77261 D759 -2.76719 -0.00001 0.00000 0.00013 0.00013 -2.76706 D760 0.00274 -0.00001 0.00000 0.00013 0.00013 0.00287 D761 -0.37181 0.00000 0.00000 0.00014 0.00014 -0.37167 D762 2.93025 -0.00001 0.00000 0.00009 0.00009 2.93034 D763 2.40283 0.00001 0.00000 0.00011 0.00011 2.40294 D764 -0.57829 0.00000 0.00000 0.00005 0.00006 -0.57824 D765 0.36456 0.00001 0.00000 -0.00005 -0.00005 0.36451 D766 -2.93743 0.00001 0.00000 0.00008 0.00008 -2.93735 D767 -2.41011 0.00000 0.00000 -0.00006 -0.00006 -2.41017 D768 0.57109 0.00001 0.00000 0.00007 0.00007 0.57116 D769 -0.00217 -0.00001 0.00000 -0.00002 -0.00002 -0.00219 D770 2.98162 0.00000 0.00000 0.00003 0.00003 2.98164 D771 -2.98502 -0.00001 0.00000 -0.00014 -0.00014 -2.98517 D772 -0.00124 0.00000 0.00000 -0.00010 -0.00010 -0.00134 D773 0.00082 0.00000 0.00000 0.00004 0.00004 0.00085 D774 2.97889 0.00000 0.00000 0.00019 0.00019 2.97908 D775 -2.98003 0.00000 0.00000 -0.00011 -0.00011 -2.98014 D776 -0.00195 0.00000 0.00000 0.00004 0.00004 -0.00191 D777 -0.00158 0.00000 0.00000 0.00001 0.00001 -0.00157 D778 2.98436 0.00000 0.00000 0.00002 0.00002 2.98438 D779 -2.98482 0.00000 0.00000 -0.00004 -0.00004 -2.98487 D780 0.00111 0.00000 0.00000 -0.00003 -0.00003 0.00108 D781 0.00004 0.00000 0.00000 -0.00003 -0.00003 0.00001 D782 2.98190 0.00001 0.00000 -0.00001 -0.00001 2.98189 D783 -2.98213 0.00000 0.00000 0.00003 0.00003 -2.98210 D784 -0.00027 0.00000 0.00000 0.00004 0.00004 -0.00023 D785 0.00132 0.00000 0.00000 0.00003 0.00003 0.00135 D786 2.98397 0.00001 0.00000 0.00009 0.00009 2.98405 D787 -2.98242 -0.00001 0.00000 -0.00003 -0.00003 -2.98245 D788 0.00022 0.00000 0.00000 0.00003 0.00003 0.00026 D789 -0.05758 0.00001 0.00000 0.00276 0.00275 -0.05483 D790 3.12394 -0.00001 0.00000 0.00613 0.00611 3.13005 D791 2.99263 0.00011 0.00000 0.00464 0.00463 2.99727 D792 -0.10903 0.00009 0.00000 0.00802 0.00799 -0.10104 D793 0.00316 0.00001 0.00000 -0.00182 -0.00181 0.00135 D794 -3.12762 0.00002 0.00000 -0.00103 -0.00103 -3.12865 D795 -3.04784 -0.00009 0.00000 -0.00367 -0.00366 -3.05149 D796 0.10457 -0.00008 0.00000 -0.00288 -0.00288 0.10169 D797 -1.33223 -0.00004 0.00000 0.00429 0.00427 -1.32796 D798 0.62819 -0.00007 0.00000 -0.00857 -0.00861 0.61958 D799 2.94354 -0.00017 0.00000 0.00337 0.00337 2.94691 D800 1.71633 0.00006 0.00000 0.00619 0.00616 1.72249 D801 -2.60644 0.00003 0.00000 -0.00667 -0.00671 -2.61315 D802 -0.29109 -0.00007 0.00000 0.00527 0.00527 -0.28582 D803 0.07012 -0.00001 0.00000 -0.00150 -0.00149 0.06863 D804 -3.09991 0.00000 0.00000 -0.00085 -0.00085 -3.10076 D805 -3.11031 0.00000 0.00000 -0.00479 -0.00477 -3.11508 D806 0.00285 0.00001 0.00000 -0.00415 -0.00413 -0.00128 D807 3.05021 0.00011 0.00000 0.00192 0.00194 3.05215 D808 -0.16336 -0.00007 0.00000 -0.01171 -0.01172 -0.17508 D809 -0.05051 0.00009 0.00000 0.00536 0.00536 -0.04515 D810 3.01911 -0.00009 0.00000 -0.00827 -0.00830 3.01080 D811 -0.02659 0.00000 0.00000 -0.00078 -0.00078 -0.02737 D812 3.11744 0.00001 0.00000 -0.00020 -0.00021 3.11724 D813 -3.13901 -0.00001 0.00000 -0.00145 -0.00144 -3.14044 D814 0.00503 0.00000 0.00000 -0.00087 -0.00086 0.00416 D815 -0.03101 0.00002 0.00000 0.00187 0.00186 -0.02914 D816 3.12877 0.00000 0.00000 0.00129 0.00128 3.13005 D817 3.10816 0.00002 0.00000 0.00129 0.00129 3.10945 D818 -0.01525 0.00000 0.00000 0.00071 0.00071 -0.01454 D819 0.04237 -0.00002 0.00000 -0.00052 -0.00052 0.04186 D820 -3.11021 -0.00004 0.00000 -0.00132 -0.00131 -3.11152 D821 -3.11748 0.00000 0.00000 0.00007 0.00007 -3.11741 D822 0.01312 -0.00002 0.00000 -0.00073 -0.00073 0.01239 D823 -2.58993 0.00008 0.00000 0.01296 0.01299 -2.57694 D824 -2.52625 0.00012 0.00000 0.01225 0.01229 -2.51396 D825 1.35136 0.00012 0.00000 0.00055 0.00055 1.35191 D826 1.41503 0.00016 0.00000 -0.00016 -0.00015 1.41489 D827 1.66249 0.00012 0.00000 0.01129 0.01132 1.67381 D828 1.26604 0.00010 0.00000 0.01233 0.01236 1.27840 D829 -1.54842 -0.00005 0.00000 -0.00182 -0.00181 -1.55023 D830 -1.94487 -0.00007 0.00000 -0.00079 -0.00078 -1.94565 Item Value Threshold Converged? Maximum Force 0.000746 0.000450 NO RMS Force 0.000065 0.000300 YES Maximum Displacement 0.021523 0.001800 NO RMS Displacement 0.002222 0.001200 NO Predicted change in Energy=-1.604874D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C138H28 Framework group C1[X(C138H28)] Deg. of freedom 492 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.463632 0.273438 -3.527959 2 6 0 -7.395990 1.597049 -3.147371 3 6 0 -6.168351 2.154751 -2.667984 4 6 0 -6.125026 3.052728 -1.517630 5 6 0 -7.306499 3.419166 -0.798068 6 6 0 -7.301764 3.460564 0.580169 7 6 0 -6.115891 3.137496 1.314046 8 6 0 -6.156530 2.307038 2.514245 9 6 0 -7.382930 1.782560 3.030316 10 6 0 -7.454054 0.483693 3.489057 11 6 0 -6.301246 -0.362937 3.457580 12 6 0 -6.378938 -1.762750 3.057951 13 6 0 -7.613749 -2.369795 2.661221 14 6 0 -7.659875 -3.217724 1.576013 15 6 0 -6.473462 -3.505649 0.826983 16 6 0 -6.473505 -3.546807 -0.629992 17 6 0 -7.660086 -3.305775 -1.394742 18 6 0 -7.615432 -2.524027 -2.528639 19 6 0 -6.382004 -1.938453 -2.960780 20 6 0 -6.307981 -0.566689 -3.448320 21 6 0 -5.045864 0.086380 -3.415944 22 6 0 -4.976134 1.470212 -3.021957 23 6 0 -3.701801 1.994848 -2.607109 24 6 0 -3.660180 2.876181 -1.496822 25 6 0 -4.892086 3.193096 -0.827852 26 6 0 -4.886315 3.237344 0.612394 27 6 0 -3.646386 2.956831 1.288971 28 6 0 -3.690222 2.133184 2.449645 29 6 0 -4.963151 1.639441 2.899536 30 6 0 -5.037282 0.282928 3.381933 31 6 0 -3.834421 -0.502331 3.392607 32 6 0 -3.909537 -1.869193 3.011405 33 6 0 -5.186670 -2.400513 2.622066 34 6 0 -5.234654 -3.289317 1.487542 35 6 0 -4.002592 -3.591664 0.811314 36 6 0 -4.002911 -3.628609 -0.608769 37 6 0 -5.234696 -3.365160 -1.301089 38 6 0 -5.188213 -2.543438 -2.485315 39 6 0 -3.911776 -2.031042 -2.903578 40 6 0 -3.838807 -0.691693 -3.371098 41 6 0 -2.565814 -0.036223 -3.396641 42 6 0 -2.494765 1.345172 -2.999401 43 6 0 -1.239509 1.890314 -2.588649 44 6 0 -1.204086 2.818910 -1.511508 45 6 0 -2.410232 3.108610 -0.841986 46 6 0 -2.405527 3.139362 0.607804 47 6 0 -1.187704 2.830217 1.271343 48 6 0 -1.232928 1.995843 2.435539 49 6 0 -2.487933 1.497812 2.884122 50 6 0 -2.560957 0.148503 3.380413 51 6 0 -1.376586 -0.634424 3.409006 52 6 0 -1.451414 -2.020447 3.029376 53 6 0 -2.708658 -2.548899 2.630773 54 6 0 -2.756043 -3.438453 1.498417 55 6 0 -1.543720 -3.750378 0.825055 56 6 0 -1.544761 -3.786827 -0.614128 57 6 0 -2.756603 -3.510310 -1.302506 58 6 0 -2.710526 -2.683398 -2.481456 59 6 0 -1.454672 -2.173575 -2.906524 60 6 0 -1.381025 -0.814040 -3.368148 61 6 0 -0.107111 -0.152297 -3.360278 62 6 0 -0.033844 1.212764 -2.973293 63 6 0 1.236878 1.756889 -2.585924 64 6 0 1.300089 2.686274 -1.510694 65 6 0 0.075809 3.234024 -0.874427 66 6 0 0.059599 3.031769 0.606233 67 6 0 1.274742 2.704033 1.273321 68 6 0 1.230338 1.867821 2.438070 69 6 0 -0.031706 1.353449 2.864718 70 6 0 -0.103011 0.019077 3.364585 71 6 0 1.093822 -0.764624 3.409752 72 6 0 1.021824 -2.151279 3.030217 73 6 0 -0.246089 -2.682077 2.621812 74 6 0 -0.292441 -3.563025 1.501661 75 6 0 0.932230 -3.882114 0.826291 76 6 0 0.930826 -3.919445 -0.612962 77 6 0 -0.294820 -3.633666 -1.301000 78 6 0 -0.250379 -2.812698 -2.463986 79 6 0 1.015569 -2.306290 -2.905782 80 6 0 1.088453 -0.946885 -3.367842 81 6 0 2.349566 -0.300131 -3.393903 82 6 0 2.426360 1.080592 -2.996332 83 6 0 3.695062 1.596040 -2.599385 84 6 0 3.745616 2.476736 -1.489820 85 6 0 2.526645 2.843345 -0.838114 86 6 0 2.519787 2.884681 0.610717 87 6 0 3.734323 2.569217 1.294346 88 6 0 3.689051 1.744751 2.453216 89 6 0 2.424555 1.239235 2.886492 90 6 0 2.354074 -0.110375 3.380424 91 6 0 3.551945 -0.892655 3.394199 92 6 0 3.482315 -2.259530 3.013448 93 6 0 2.216243 -2.809158 2.632006 94 6 0 2.170235 -3.699143 1.500597 95 6 0 3.394394 -3.984419 0.815016 96 6 0 3.392098 -4.023357 -0.604894 97 6 0 2.165898 -3.773685 -1.300182 98 6 0 2.209301 -2.947806 -2.479686 99 6 0 3.473963 -2.427773 -2.901007 100 6 0 3.545409 -1.088123 -3.367590 101 6 0 4.828780 -0.443455 -3.409463 102 6 0 4.906884 0.938936 -3.012792 103 6 0 6.164463 1.492099 -2.655894 104 6 0 6.214781 2.391958 -1.507415 105 6 0 5.002953 2.664776 -0.820751 106 6 0 4.998236 2.715580 0.619644 107 6 0 6.209193 2.485477 1.323156 108 6 0 6.159514 1.655801 2.522529 109 6 0 4.901373 1.118619 2.905599 110 6 0 4.830813 -0.239079 3.386292 111 6 0 6.019163 -1.015222 3.462976 112 6 0 5.948883 -2.414711 3.062717 113 6 0 4.696178 -2.923492 2.626232 114 6 0 4.650775 -3.813457 1.492351 115 6 0 5.860331 -4.160352 0.833182 116 6 0 5.857234 -4.205040 -0.623253 117 6 0 4.645444 -3.894089 -1.296350 118 6 0 4.687915 -3.073842 -2.481860 119 6 0 5.940127 -2.599635 -2.955481 120 6 0 6.014115 -1.227695 -3.441327 121 6 0 7.252958 -0.515419 -3.517761 122 6 0 7.326390 0.807148 -3.134498 123 6 0 7.427817 2.633269 -0.786596 124 6 0 7.424784 2.679251 0.591088 125 6 0 7.322950 1.004375 3.041806 126 6 0 7.255422 -0.294958 3.498446 127 6 0 7.113252 -3.149243 2.667195 128 6 0 7.070237 -3.998251 1.582878 129 6 0 7.063453 -4.094761 -1.387658 130 6 0 7.103505 -3.314465 -2.522571 131 1 0 8.300639 1.277808 -3.059721 132 1 0 8.171409 -1.049408 -3.735444 133 1 0 8.378101 2.631297 -1.309293 134 1 0 8.372895 2.710456 1.116708 135 1 0 8.295144 1.474752 2.942910 136 1 0 8.175657 -0.811900 3.747582 137 1 0 8.072056 -2.929962 3.124013 138 1 0 7.996134 -4.425435 1.213673 139 1 0 7.989579 -4.503642 -0.998801 140 1 0 8.060200 -3.129091 -2.998482 141 1 0 -8.433578 -0.160383 -3.744940 142 1 0 -8.314547 2.168999 -3.074489 143 1 0 -8.250685 3.518862 -1.322242 144 1 0 -8.242691 3.590545 1.103467 145 1 0 -8.300179 2.351931 2.927270 146 1 0 -8.424728 0.066764 3.734090 147 1 0 -8.544366 -2.051436 3.118002 148 1 0 -8.625422 -3.544617 1.205951 149 1 0 -8.625067 -3.612901 -1.006723 150 1 0 -8.546525 -2.236395 -3.004430 151 6 0 1.211077 5.781624 -0.640145 152 6 0 1.233267 6.082941 0.787128 153 6 0 2.461334 6.606707 1.339801 154 6 0 3.540254 6.889867 0.549583 155 6 0 3.489403 6.640931 -0.851091 156 6 0 2.363823 6.080962 -1.411994 157 1 0 2.496531 6.796597 2.409514 158 1 0 4.443901 7.304247 0.988114 159 1 0 4.347958 6.879329 -1.472095 160 1 0 2.338822 5.866292 -2.477304 161 6 0 0.102186 5.099826 -1.234127 162 6 0 0.158989 5.839997 1.610622 163 1 0 -0.883423 5.324053 -0.833912 164 1 0 0.097204 5.093584 -2.323181 165 1 0 0.243391 6.000651 2.681535 166 1 0 -0.819003 5.561487 1.245616 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0215091 0.0113370 0.0103133 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: 6-31G (6D, 7F) There are 1298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1298 basis functions, 3148 primitive gaussians, 1298 cartesian basis functions 428 alpha electrons 428 beta electrons nuclear repulsion energy 31297.7047369794 Hartrees. NAtoms= 166 NActive= 166 NUniq= 166 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1298 RedAO= T NBF= 1298 NBsUse= 1298 1.00D-06 NBFU= 1298 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 2001 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Rare condition: small coef for last iteration: 0.000D+00 Problem detected with inexpensive integrals. Switching to full accuracy and repeating last cycle. SCF Done: E(RB3LYP) = -5274.52487463 A.U. after 21 cycles Convg = 0.5662D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.004216592 RMS 0.000681765 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) There are 396 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 396 basis functions, 744 primitive gaussians, 396 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1967.6487964239 Hartrees. NAtoms= 166 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 396 RedAO= T NBF= 396 NBsUse= 396 1.00D-06 NBFU= 396 Initial guess read from the read-write file. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=3121628471. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -925.199145848 A.U. after 13 cycles Convg = 0.3617D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.081495928 RMS 0.013000759 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: 6-31G (6D, 7F) There are 252 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 252 basis functions, 600 primitive gaussians, 252 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1967.6487964239 Hartrees. NAtoms= 166 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 252 RedAO= T NBF= 252 NBsUse= 252 1.00D-06 NBFU= 252 Initial guess read from the read-write file. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=516786059. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -924.988560361 A.U. after 13 cycles Convg = 0.4555D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.080918759 RMS 0.012729332 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: -924.988560361465 ONIOM: gridpoint 2 method: high system: model energy: -925.199145848407 ONIOM: gridpoint 3 method: low system: real energy: -5274.524874626844 ONIOM: extrapolated energy = -5274.735460113787 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-3.01385007D-01 1.15046985D+00-2.94799224D-02 ONIOM: Dipole moment (Debye): X= -0.7660 Y= 2.9242 Z= -0.0749 Tot= 3.0238 ONIOM: Integrating ONIOM file 5 number 695 Rotating derivatives to standard orientation. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003758 0.000003271 -0.000012613 2 6 -0.000004470 -0.000009041 -0.000004959 3 6 0.000001180 -0.000007205 0.000009610 4 6 0.000001007 0.000004595 -0.000004749 5 6 -0.000004433 -0.000008062 -0.000000271 6 6 -0.000004553 -0.000003694 0.000015991 7 6 -0.000001086 0.000007067 0.000010278 8 6 -0.000002321 0.000006277 0.000003913 9 6 -0.000000581 -0.000001036 0.000007757 10 6 -0.000002100 0.000017865 0.000015003 11 6 -0.000001152 0.000015677 0.000002577 12 6 0.000004103 0.000005885 -0.000000716 13 6 -0.000001657 0.000014177 0.000009781 14 6 -0.000001013 0.000021698 -0.000006425 15 6 0.000004532 0.000011617 -0.000012155 16 6 0.000003101 0.000005742 -0.000005312 17 6 -0.000000781 0.000018548 -0.000004765 18 6 -0.000001973 0.000005777 -0.000017865 19 6 0.000003540 -0.000005228 -0.000007727 20 6 0.000001588 0.000003884 -0.000001762 21 6 -0.000008013 -0.000003050 0.000011436 22 6 -0.000009016 0.000008861 0.000010746 23 6 -0.000001241 -0.000012007 0.000006791 24 6 0.000011733 -0.000008578 -0.000019314 25 6 -0.000008734 0.000010341 0.000020774 26 6 -0.000021590 0.000020100 -0.000000506 27 6 0.000025226 -0.000006683 0.000016967 28 6 0.000009703 0.000006081 0.000004623 29 6 -0.000003861 0.000020408 -0.000013039 30 6 -0.000002198 0.000004322 -0.000013753 31 6 0.000000491 0.000016788 0.000000550 32 6 0.000006393 0.000001500 -0.000002925 33 6 -0.000003863 0.000003546 -0.000013286 34 6 -0.000002912 -0.000003180 -0.000006221 35 6 0.000006609 0.000007908 -0.000018172 36 6 0.000003177 0.000003265 0.000000955 37 6 -0.000000021 -0.000011073 -0.000005296 38 6 -0.000004856 -0.000008542 0.000005482 39 6 0.000005358 -0.000014396 -0.000010418 40 6 0.000002463 0.000010954 0.000002322 41 6 0.000002652 0.000000267 0.000001418 42 6 0.000016427 -0.000007520 0.000001507 43 6 -0.000061909 -0.000027230 0.000068549 44 6 -0.000009856 0.000019458 -0.000077189 45 6 -0.000031331 0.000025739 0.000034141 46 6 -0.000019151 0.000023670 0.000010643 47 6 -0.000080615 -0.000003182 0.000107923 48 6 -0.000023771 -0.000010257 -0.000030970 49 6 -0.000004347 -0.000015267 0.000002244 50 6 0.000004134 0.000011361 -0.000000753 51 6 -0.000001712 0.000007923 0.000001350 52 6 -0.000001757 0.000005244 -0.000011705 53 6 0.000004364 0.000003606 -0.000004301 54 6 0.000003966 0.000004749 -0.000008929 55 6 0.000000007 0.000000154 -0.000009693 56 6 -0.000003626 -0.000003430 -0.000008364 57 6 0.000008838 -0.000000428 -0.000002690 58 6 0.000002396 -0.000006669 -0.000005421 59 6 -0.000002298 -0.000008900 -0.000003961 60 6 -0.000011436 -0.000000850 -0.000002714 61 6 0.000002267 -0.000049350 0.000004117 62 6 -0.000005611 0.000035248 -0.000027354 63 6 0.000047485 -0.000021481 0.000053000 64 6 0.000053433 -0.000025030 -0.000009146 65 6 0.000010492 0.000033570 0.000298764 66 6 0.000022056 0.000225294 -0.000196642 67 6 0.000028732 0.000009488 0.000124570 68 6 0.000017509 -0.000010628 -0.000030815 69 6 -0.000012468 0.000026725 0.000027759 70 6 0.000003688 -0.000014969 0.000000619 71 6 -0.000000048 0.000003755 0.000000630 72 6 0.000005011 0.000003955 -0.000012179 73 6 0.000002517 0.000016745 -0.000008669 74 6 0.000002400 0.000001340 0.000005126 75 6 0.000007283 -0.000001469 -0.000009411 76 6 0.000006882 -0.000004613 -0.000008084 77 6 0.000004877 -0.000002173 -0.000016725 78 6 -0.000000732 0.000005153 -0.000001598 79 6 0.000007497 -0.000010164 -0.000005302 80 6 0.000008516 -0.000001025 -0.000003173 81 6 0.000001103 -0.000006875 -0.000000415 82 6 -0.000017055 -0.000020622 0.000008489 83 6 0.000001735 -0.000013830 -0.000000454 84 6 -0.000009548 -0.000019762 -0.000001446 85 6 -0.000005856 0.000017471 -0.000050434 86 6 0.000016655 -0.000001792 0.000026308 87 6 -0.000014512 -0.000007875 0.000020385 88 6 0.000003012 -0.000003495 -0.000005009 89 6 -0.000018776 0.000002518 0.000006421 90 6 -0.000002883 0.000002600 -0.000006357 91 6 -0.000001030 0.000016304 -0.000001982 92 6 0.000002957 -0.000009457 -0.000003886 93 6 -0.000001747 0.000001663 -0.000008027 94 6 -0.000000347 -0.000002664 -0.000007019 95 6 0.000001607 0.000002181 -0.000018821 96 6 0.000002670 -0.000002173 0.000001094 97 6 0.000000619 -0.000003733 -0.000004033 98 6 0.000000586 -0.000010336 -0.000005782 99 6 0.000000998 -0.000017341 -0.000011273 100 6 -0.000004151 0.000002633 -0.000000696 101 6 0.000010044 -0.000012416 0.000008503 102 6 0.000002485 0.000000489 0.000012861 103 6 -0.000003064 -0.000018053 0.000005864 104 6 -0.000004745 -0.000003594 -0.000007826 105 6 0.000002016 0.000003725 0.000016249 106 6 0.000007447 0.000010223 -0.000005406 107 6 -0.000005392 -0.000000246 0.000015252 108 6 -0.000000449 -0.000006857 -0.000007400 109 6 0.000000244 0.000013660 -0.000007346 110 6 0.000005017 0.000000681 -0.000014651 111 6 -0.000003356 0.000008140 0.000000283 112 6 0.000000568 -0.000005149 -0.000001514 113 6 0.000006313 -0.000004082 -0.000016740 114 6 0.000008130 -0.000011623 -0.000007734 115 6 0.000000220 0.000003310 -0.000014762 116 6 0.000002164 -0.000003405 -0.000004774 117 6 0.000008855 -0.000016434 -0.000006349 118 6 0.000007468 -0.000014491 0.000003325 119 6 0.000001516 -0.000015543 -0.000008424 120 6 -0.000003346 -0.000004028 -0.000002455 121 6 0.000006041 -0.000008904 -0.000016016 122 6 0.000004342 -0.000020074 -0.000005303 123 6 0.000003749 -0.000019301 -0.000000793 124 6 0.000003591 -0.000013897 0.000009981 125 6 0.000005477 -0.000007137 0.000010333 126 6 0.000004046 0.000000304 0.000008918 127 6 0.000007378 0.000004924 0.000004995 128 6 0.000007967 0.000007630 -0.000004595 129 6 0.000006785 0.000006378 -0.000009054 130 6 0.000005782 -0.000006055 -0.000016959 131 1 -0.000009050 -0.000001541 0.000009636 132 1 -0.000006388 -0.000019560 0.000009421 133 1 -0.000009928 0.000000285 0.000013359 134 1 -0.000009562 0.000006248 -0.000002553 135 1 -0.000009560 0.000010741 -0.000005030 136 1 -0.000005718 -0.000002787 -0.000015685 137 1 -0.000005330 -0.000003352 -0.000019593 138 1 -0.000004013 -0.000017626 -0.000009146 139 1 -0.000003572 -0.000021877 -0.000010958 140 1 -0.000004938 -0.000015942 0.000005981 141 1 0.000008103 -0.000006057 0.000011563 142 1 0.000005135 0.000011342 0.000011580 143 1 0.000004326 0.000014461 0.000015469 144 1 0.000004754 0.000020781 -0.000002464 145 1 0.000005318 0.000024406 -0.000002844 146 1 0.000007748 0.000009873 -0.000013245 147 1 0.000009717 0.000010289 -0.000017418 148 1 0.000011043 -0.000003573 -0.000007247 149 1 0.000011035 -0.000008615 -0.000008222 150 1 0.000009524 -0.000003358 0.000009418 151 6 0.000155941 0.000074093 0.000007603 152 6 0.000045634 0.000034965 0.000035875 153 6 -0.000013968 -0.000005515 0.000014634 154 6 0.000006684 -0.000005896 0.000007935 155 6 0.000018483 -0.000028936 0.000027557 156 6 -0.000041464 -0.000032634 0.000019323 157 1 -0.000002762 0.000007446 0.000014697 158 1 -0.000004946 -0.000000772 0.000014642 159 1 -0.000001992 -0.000001088 0.000015299 160 1 -0.000003983 0.000000809 0.000014668 161 6 -0.000131970 -0.000139710 -0.000124072 162 6 -0.000015151 -0.000002897 -0.000052431 163 1 -0.000003327 0.000109324 -0.000047326 164 1 -0.000028992 -0.000194158 -0.000069018 165 1 -0.000000193 -0.000000641 0.000014990 166 1 -0.000036742 -0.000005304 0.000038195 ------------------------------------------------------------------- Cartesian Forces: Max 0.000298764 RMS 0.000029913 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000162782 RMS 0.000010456 Search for a saddle point. Step number 6 out of a maximum of 996 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.01595 0.00183 0.00385 0.00444 0.00658 Eigenvalues --- 0.00946 0.01088 0.01104 0.01128 0.01150 Eigenvalues --- 0.01161 0.01225 0.01368 0.01432 0.01466 Eigenvalues --- 0.01473 0.01476 0.01478 0.01482 0.01489 Eigenvalues --- 0.01500 0.01528 0.01546 0.01572 0.01577 Eigenvalues --- 0.01580 0.01590 0.01593 0.01594 0.01599 Eigenvalues --- 0.01608 0.01642 0.01649 0.01694 0.01710 Eigenvalues --- 0.01714 0.01732 0.01755 0.01766 0.01776 Eigenvalues --- 0.01786 0.01802 0.01807 0.01825 0.01838 Eigenvalues --- 0.01863 0.01867 0.01886 0.01895 0.01909 Eigenvalues --- 0.01915 0.01917 0.01921 0.01922 0.01926 Eigenvalues --- 0.01933 0.01938 0.01941 0.01951 0.01961 Eigenvalues --- 0.01969 0.01993 0.01996 0.02010 0.02035 Eigenvalues --- 0.02046 0.02057 0.02059 0.02064 0.02074 Eigenvalues --- 0.02077 0.02082 0.02092 0.02113 0.02117 Eigenvalues --- 0.02141 0.02146 0.02157 0.02164 0.02181 Eigenvalues --- 0.02201 0.02205 0.02216 0.02227 0.02230 Eigenvalues --- 0.02232 0.02233 0.02238 0.02240 0.02243 Eigenvalues --- 0.02246 0.02249 0.02255 0.02259 0.02272 Eigenvalues --- 0.02286 0.02292 0.02308 0.02313 0.02321 Eigenvalues --- 0.02335 0.02340 0.02347 0.02356 0.02367 Eigenvalues --- 0.02380 0.02395 0.02406 0.02440 0.02458 Eigenvalues --- 0.02467 0.02503 0.02523 0.02528 0.02542 Eigenvalues --- 0.02556 0.02568 0.02580 0.02583 0.02589 Eigenvalues --- 0.02593 0.02595 0.02599 0.02618 0.02622 Eigenvalues --- 0.02631 0.02658 0.02664 0.02676 0.02687 Eigenvalues --- 0.02696 0.02726 0.02734 0.02739 0.02784 Eigenvalues --- 0.02842 0.02854 0.02868 0.02903 0.02911 Eigenvalues --- 0.02958 0.02975 0.03041 0.03055 0.03076 Eigenvalues --- 0.03118 0.03156 0.03240 0.03255 0.03367 Eigenvalues --- 0.03389 0.03492 0.03802 0.03816 0.04328 Eigenvalues --- 0.05021 0.05157 0.06382 0.06603 0.06657 Eigenvalues --- 0.07662 0.08528 0.09162 0.09224 0.10229 Eigenvalues --- 0.11024 0.11207 0.11348 0.11400 0.11423 Eigenvalues --- 0.11426 0.11498 0.11672 0.11717 0.11738 Eigenvalues --- 0.11770 0.11830 0.11869 0.12062 0.12186 Eigenvalues --- 0.12211 0.12245 0.12282 0.12518 0.12541 Eigenvalues --- 0.12557 0.12582 0.12588 0.12678 0.12717 Eigenvalues --- 0.12731 0.12737 0.12789 0.12851 0.13502 Eigenvalues --- 0.13623 0.13852 0.13923 0.13977 0.14136 Eigenvalues --- 0.14192 0.14216 0.14315 0.14386 0.14451 Eigenvalues --- 0.14580 0.14669 0.14714 0.14852 0.14887 Eigenvalues --- 0.14965 0.14994 0.15088 0.15139 0.15414 Eigenvalues --- 0.15634 0.15754 0.15915 0.15975 0.16071 Eigenvalues --- 0.16102 0.16203 0.16214 0.16546 0.16581 Eigenvalues --- 0.16678 0.16749 0.16888 0.17035 0.17122 Eigenvalues --- 0.17241 0.17277 0.17405 0.17441 0.17477 Eigenvalues --- 0.17562 0.17636 0.17679 0.17727 0.17788 Eigenvalues --- 0.17846 0.17908 0.18069 0.18126 0.18192 Eigenvalues --- 0.18338 0.18457 0.18643 0.18695 0.18750 Eigenvalues --- 0.18754 0.18814 0.18879 0.18893 0.18995 Eigenvalues --- 0.19079 0.19123 0.19137 0.19196 0.19240 Eigenvalues --- 0.19261 0.19281 0.19320 0.19368 0.19493 Eigenvalues --- 0.19552 0.19610 0.19650 0.19715 0.19890 Eigenvalues --- 0.19907 0.19946 0.20012 0.20192 0.20340 Eigenvalues --- 0.20509 0.20609 0.21064 0.21085 0.21147 Eigenvalues --- 0.21313 0.21524 0.21722 0.21765 0.21822 Eigenvalues --- 0.22042 0.22130 0.22140 0.22204 0.22277 Eigenvalues --- 0.22525 0.22585 0.22637 0.22706 0.22852 Eigenvalues --- 0.22963 0.23026 0.23106 0.23160 0.23361 Eigenvalues --- 0.23566 0.23832 0.23894 0.24019 0.24229 Eigenvalues --- 0.24542 0.24701 0.24732 0.24956 0.25048 Eigenvalues --- 0.25230 0.25310 0.25434 0.25602 0.25793 Eigenvalues --- 0.25993 0.26149 0.26389 0.26606 0.26771 Eigenvalues --- 0.26838 0.27175 0.27358 0.27421 0.27494 Eigenvalues --- 0.27631 0.27844 0.27933 0.27997 0.28032 Eigenvalues --- 0.28173 0.28311 0.28345 0.28482 0.28594 Eigenvalues --- 0.28616 0.28675 0.28765 0.28909 0.28961 Eigenvalues --- 0.29012 0.29084 0.29358 0.29463 0.29528 Eigenvalues --- 0.29615 0.29722 0.29741 0.29797 0.29959 Eigenvalues --- 0.30181 0.30314 0.30346 0.30445 0.30519 Eigenvalues --- 0.30601 0.30688 0.30823 0.31009 0.31197 Eigenvalues --- 0.31327 0.31488 0.31859 0.32005 0.32060 Eigenvalues --- 0.32254 0.32320 0.32620 0.33010 0.33099 Eigenvalues --- 0.33104 0.33120 0.33200 0.33204 0.33248 Eigenvalues --- 0.33293 0.33313 0.33325 0.33369 0.33460 Eigenvalues --- 0.33520 0.33548 0.33570 0.33605 0.33640 Eigenvalues --- 0.33655 0.33706 0.33708 0.33737 0.33903 Eigenvalues --- 0.33924 0.33958 0.34138 0.34264 0.34309 Eigenvalues --- 0.34468 0.34516 0.34652 0.34688 0.34907 Eigenvalues --- 0.35079 0.35402 0.35418 0.35426 0.35539 Eigenvalues --- 0.35553 0.35631 0.35656 0.35713 0.35756 Eigenvalues --- 0.35817 0.35903 0.35982 0.36109 0.36130 Eigenvalues --- 0.36313 0.36413 0.36576 0.36595 0.36853 Eigenvalues --- 0.37030 0.37286 0.38238 0.38567 0.38921 Eigenvalues --- 0.38977 0.39027 0.39357 0.39555 0.39713 Eigenvalues --- 0.39767 0.40099 0.40353 0.40389 0.40454 Eigenvalues --- 0.40572 0.40697 0.40950 0.41080 0.41247 Eigenvalues --- 0.41297 0.41436 0.41598 0.41759 0.41831 Eigenvalues --- 0.42008 0.42115 0.42219 0.42401 0.42432 Eigenvalues --- 0.42541 0.42679 0.42842 0.42969 0.43031 Eigenvalues --- 0.43173 0.43312 0.43494 0.43561 0.43707 Eigenvalues --- 0.43814 0.43857 0.43888 0.43949 0.43984 Eigenvalues --- 0.44002 0.44061 0.44209 0.44784 0.44913 Eigenvalues --- 0.45011 0.45139 0.45187 0.46501 0.46614 Eigenvalues --- 0.46664 0.46714 0.46934 0.47831 0.48141 Eigenvalues --- 0.50137 0.50530 0.50561 0.50617 0.50630 Eigenvalues --- 0.51587 0.51755 0.51837 0.51906 0.51955 Eigenvalues --- 0.51969 0.52016 Eigenvectors required to have negative eigenvalues: R112 R114 R113 D798 D826 1 0.56693 0.29781 0.23952 -0.17514 -0.17196 D801 R116 D825 A432 A434 1 -0.16393 0.15412 -0.15023 0.13851 0.13846 RFO step: Lambda0=2.853968765D-07 Lambda=-3.63476787D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00095243 RMS(Int)= 0.00000075 Iteration 2 RMS(Cart)= 0.00000121 RMS(Int)= 0.00000021 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000021 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60575 0.00000 0.00000 -0.00003 -0.00003 2.60571 R2 2.70415 0.00000 0.00000 0.00006 0.00006 2.70420 R3 2.04935 0.00001 0.00000 0.00003 0.00003 2.04938 R4 2.70432 0.00000 0.00000 0.00005 0.00005 2.70437 R5 2.04945 0.00001 0.00000 0.00003 0.00003 2.04948 R6 2.75897 0.00001 0.00000 -0.00004 -0.00004 2.75893 R7 2.68266 0.00001 0.00000 0.00001 0.00001 2.68268 R8 2.70431 0.00000 0.00000 0.00006 0.00006 2.70437 R9 2.68290 0.00001 0.00000 0.00000 0.00000 2.68290 R10 2.60568 0.00000 0.00000 -0.00004 -0.00004 2.60564 R11 2.04945 0.00001 0.00000 0.00003 0.00003 2.04948 R12 2.70518 0.00001 0.00000 0.00007 0.00007 2.70525 R13 2.04936 0.00001 0.00000 0.00003 0.00003 2.04939 R14 2.75912 0.00001 0.00000 -0.00005 -0.00005 2.75907 R15 2.68191 0.00001 0.00000 0.00001 0.00001 2.68192 R16 2.70268 0.00001 0.00000 0.00007 0.00007 2.70275 R17 2.68467 0.00001 0.00000 0.00001 0.00001 2.68468 R18 2.60656 0.00000 0.00000 -0.00004 -0.00004 2.60652 R19 2.04941 0.00001 0.00000 0.00003 0.00003 2.04945 R20 2.70352 0.00001 0.00000 0.00007 0.00007 2.70360 R21 2.04935 0.00001 0.00000 0.00003 0.00003 2.04939 R22 2.75487 0.00001 0.00000 -0.00004 -0.00004 2.75483 R23 2.68612 0.00001 0.00000 -0.00001 -0.00001 2.68611 R24 2.70611 0.00000 0.00000 0.00005 0.00005 2.70616 R25 2.68464 0.00001 0.00000 0.00001 0.00001 2.68464 R26 2.60398 0.00000 0.00000 -0.00003 -0.00003 2.60394 R27 2.04933 0.00001 0.00000 0.00003 0.00003 2.04936 R28 2.70668 0.00000 0.00000 0.00005 0.00005 2.70673 R29 2.04936 0.00001 0.00000 0.00003 0.00003 2.04939 R30 2.75438 0.00001 0.00000 -0.00004 -0.00004 2.75434 R31 2.68433 0.00001 0.00000 0.00001 0.00001 2.68434 R32 2.70628 0.00001 0.00000 0.00006 0.00006 2.70634 R33 2.68449 0.00000 0.00000 0.00000 0.00000 2.68448 R34 2.60402 0.00001 0.00000 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-0.28452 D803 0.06863 0.00000 0.00000 -0.00110 -0.00110 0.06753 D804 -3.10076 0.00000 0.00000 -0.00082 -0.00082 -3.10158 D805 -3.11508 -0.00002 0.00000 -0.00167 -0.00167 -3.11675 D806 -0.00128 -0.00002 0.00000 -0.00139 -0.00139 -0.00268 D807 3.05215 -0.00002 0.00000 0.00003 0.00003 3.05218 D808 -0.17508 -0.00002 0.00000 0.00073 0.00073 -0.17435 D809 -0.04515 0.00000 0.00000 0.00063 0.00063 -0.04452 D810 3.01080 0.00000 0.00000 0.00134 0.00134 3.01214 D811 -0.02737 -0.00001 0.00000 0.00015 0.00015 -0.02721 D812 3.11724 0.00000 0.00000 0.00017 0.00017 3.11740 D813 -3.14044 -0.00001 0.00000 -0.00013 -0.00013 -3.14057 D814 0.00416 0.00000 0.00000 -0.00012 -0.00012 0.00404 D815 -0.02914 0.00000 0.00000 0.00041 0.00041 -0.02873 D816 3.13005 0.00000 0.00000 0.00009 0.00009 3.13014 D817 3.10945 0.00000 0.00000 0.00040 0.00040 3.10985 D818 -0.01454 0.00000 0.00000 0.00008 0.00008 -0.01446 D819 0.04186 0.00000 0.00000 0.00002 0.00002 0.04187 D820 -3.11152 0.00000 0.00000 -0.00066 -0.00066 -3.11218 D821 -3.11741 0.00001 0.00000 0.00034 0.00034 -3.11707 D822 0.01239 0.00000 0.00000 -0.00034 -0.00034 0.01205 D823 -2.57694 -0.00007 0.00000 -0.00139 -0.00139 -2.57833 D824 -2.51396 -0.00006 0.00000 -0.00077 -0.00077 -2.51473 D825 1.35191 -0.00004 0.00000 -0.00291 -0.00291 1.34899 D826 1.41489 -0.00003 0.00000 -0.00230 -0.00229 1.41259 D827 1.67381 -0.00001 0.00000 -0.00120 -0.00119 1.67262 D828 1.27840 -0.00001 0.00000 -0.00165 -0.00165 1.27675 D829 -1.55023 -0.00001 0.00000 -0.00052 -0.00052 -1.55075 D830 -1.94565 -0.00001 0.00000 -0.00097 -0.00097 -1.94662 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.015632 0.001800 NO RMS Displacement 0.000952 0.001200 YES Predicted change in Energy=-1.674681D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C138H28 Framework group C1[X(C138H28)] Deg. of freedom 492 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.463578 0.271603 -3.528145 2 6 0 -7.395932 1.595376 -3.148186 3 6 0 -6.168273 2.153268 -2.668986 4 6 0 -6.124957 3.051779 -1.519078 5 6 0 -7.306451 3.418634 -0.799696 6 6 0 -7.301713 3.460679 0.578502 7 6 0 -6.115818 3.137856 1.312526 8 6 0 -6.156449 2.307964 2.513086 9 6 0 -7.382867 1.783733 3.029473 10 6 0 -7.453960 0.485091 3.488793 11 6 0 -6.301109 -0.361558 3.457629 12 6 0 -6.378784 -1.761535 3.058645 13 6 0 -7.613617 -2.368820 2.662255 14 6 0 -7.659748 -3.217239 1.577455 15 6 0 -6.473316 -3.505436 0.828510 16 6 0 -6.473383 -3.547288 -0.628424 17 6 0 -7.660001 -3.306670 -1.393309 18 6 0 -7.615365 -2.525464 -2.527559 19 6 0 -6.381918 -1.940035 -2.959933 20 6 0 -6.307904 -0.568501 -3.448071 21 6 0 -5.045782 0.084578 -3.416085 22 6 0 -4.976039 1.468608 -3.022700 23 6 0 -3.701721 1.993391 -2.608043 24 6 0 -3.660106 2.875245 -1.498159 25 6 0 -4.892006 3.192557 -0.829406 26 6 0 -4.886231 3.237482 0.610848 27 6 0 -3.646340 2.957217 1.287526 28 6 0 -3.690154 2.134143 2.448592 29 6 0 -4.963050 1.640621 2.898774 30 6 0 -5.037155 0.284289 3.381787 31 6 0 -3.834284 -0.500942 3.392730 32 6 0 -3.909385 -1.867992 3.012161 33 6 0 -5.186506 -2.399529 2.623111 34 6 0 -5.234496 -3.288868 1.488977 35 6 0 -4.002449 -3.591499 0.812871 36 6 0 -4.002793 -3.629139 -0.607210 37 6 0 -5.234583 -3.366057 -1.299651 38 6 0 -5.188120 -2.544870 -2.484282 39 6 0 -3.911705 -2.032648 -2.902772 40 6 0 -3.838746 -0.693485 -3.370891 41 6 0 -2.565752 -0.038031 -3.396760 42 6 0 -2.494685 1.343529 -3.000103 43 6 0 -1.239392 1.888858 -2.589725 44 6 0 -1.203994 2.817783 -1.512668 45 6 0 -2.410144 3.108013 -0.843411 46 6 0 -2.405435 3.139579 0.606319 47 6 0 -1.187570 2.830875 1.270070 48 6 0 -1.232803 1.996999 2.434735 49 6 0 -2.487806 1.498983 2.883341 50 6 0 -2.560820 0.149910 3.380207 51 6 0 -1.376424 -0.632965 3.409106 52 6 0 -1.451239 -2.019179 3.030145 53 6 0 -2.708484 -2.547848 2.631812 54 6 0 -2.755875 -3.437941 1.499880 55 6 0 -1.543557 -3.750183 0.826648 56 6 0 -1.544625 -3.787345 -0.612527 57 6 0 -2.756489 -3.511174 -1.301026 58 6 0 -2.710440 -2.684824 -2.480372 59 6 0 -1.454600 -2.175213 -2.905720 60 6 0 -1.380972 -0.815875 -3.367969 61 6 0 -0.107082 -0.154176 -3.360470 62 6 0 -0.033827 1.211096 -2.974030 63 6 0 1.236816 1.755362 -2.586952 64 6 0 1.299945 2.684975 -1.511816 65 6 0 0.075770 3.232416 -0.875691 66 6 0 0.059610 3.032387 0.605173 67 6 0 1.274715 2.704887 1.272132 68 6 0 1.230406 1.869111 2.437338 69 6 0 -0.031582 1.354787 2.864073 70 6 0 -0.102874 0.020545 3.364392 71 6 0 1.093970 -0.763096 3.409883 72 6 0 1.021998 -2.149939 3.031007 73 6 0 -0.245907 -2.680941 2.622846 74 6 0 -0.292262 -3.562446 1.503119 75 6 0 0.932409 -3.881860 0.827908 76 6 0 0.930976 -3.919918 -0.611335 77 6 0 -0.294695 -3.634490 -1.299480 78 6 0 -0.250288 -2.814092 -2.462885 79 6 0 1.015642 -2.307915 -2.904968 80 6 0 1.088486 -0.948713 -3.367663 81 6 0 2.349589 -0.301936 -3.394017 82 6 0 2.426341 1.078929 -2.996982 83 6 0 3.695012 1.594587 -2.600174 84 6 0 3.745539 2.475769 -1.490994 85 6 0 2.526553 2.842620 -0.839364 86 6 0 2.519727 2.884923 0.609292 87 6 0 3.734330 2.569830 1.293049 88 6 0 3.689120 1.745966 2.452356 89 6 0 2.424634 1.240608 2.885849 90 6 0 2.354200 -0.108818 3.380306 91 6 0 3.552093 -0.891065 3.394414 92 6 0 3.482494 -2.258134 3.014279 93 6 0 2.216429 -2.807976 2.633092 94 6 0 2.170424 -3.698515 1.502108 95 6 0 3.394589 -3.984084 0.816651 96 6 0 3.392266 -4.023757 -0.603256 97 6 0 2.166037 -3.774477 -1.298654 98 6 0 2.209400 -2.949193 -2.478577 99 6 0 3.474054 -2.429325 -2.900162 100 6 0 3.545461 -1.089870 -3.367350 101 6 0 4.828791 -0.445164 -3.409511 102 6 0 4.906849 0.937412 -3.013384 103 6 0 6.164415 1.490734 -2.656677 104 6 0 6.214715 2.391135 -1.508648 105 6 0 5.002887 2.664318 -0.822128 106 6 0 4.998203 2.715920 0.618261 107 6 0 6.209192 2.486139 1.321843 108 6 0 6.159568 1.657063 2.521612 109 6 0 4.901449 1.120079 2.905024 110 6 0 4.830933 -0.237456 3.386286 111 6 0 6.019310 -1.013536 3.463189 112 6 0 5.949068 -2.413187 3.063540 113 6 0 4.696362 -2.922250 2.627373 114 6 0 4.650965 -3.812765 1.493892 115 6 0 5.860534 -4.159866 0.834852 116 6 0 5.857412 -4.205303 -0.621542 117 6 0 4.645589 -3.894833 -1.294805 118 6 0 4.688021 -3.075172 -2.480750 119 6 0 5.940219 -2.601090 -2.954544 120 6 0 6.014159 -1.229366 -3.440970 121 6 0 7.252997 -0.517066 -3.517761 122 6 0 7.326383 0.805654 -3.135079 123 6 0 7.427780 2.632943 -0.787996 124 6 0 7.424780 2.679652 0.589648 125 6 0 7.323052 1.005929 3.041235 126 6 0 7.255567 -0.293196 3.498434 127 6 0 7.113468 -3.147913 2.668384 128 6 0 7.070461 -3.997433 1.584483 129 6 0 7.063634 -4.095430 -1.386051 130 6 0 7.103645 -3.315721 -2.521351 131 1 0 8.300571 1.276564 -3.060847 132 1 0 8.171414 -1.051092 -3.735583 133 1 0 8.378019 2.631105 -1.310807 134 1 0 8.372870 2.711549 1.115294 135 1 0 8.295187 1.476495 2.942457 136 1 0 8.175763 -0.809940 3.748191 137 1 0 8.072211 -2.928616 3.125363 138 1 0 7.996298 -4.425093 1.215630 139 1 0 7.989708 -4.504410 -0.997129 140 1 0 8.060262 -3.130793 -2.997630 141 1 0 -8.433470 -0.162301 -3.745279 142 1 0 -8.314424 2.167536 -3.075894 143 1 0 -8.250561 3.518474 -1.324013 144 1 0 -8.242558 3.591321 1.101821 145 1 0 -8.300058 2.353242 2.926497 146 1 0 -8.424563 0.068303 3.734417 147 1 0 -8.544192 -2.050494 3.119187 148 1 0 -8.625261 -3.544649 1.207716 149 1 0 -8.624939 -3.613974 -1.005279 150 1 0 -8.546420 -2.238332 -3.003764 151 6 0 1.210594 5.781970 -0.641122 152 6 0 1.230944 6.086436 0.785657 153 6 0 2.457901 6.613078 1.338307 154 6 0 3.537580 6.894746 0.548733 155 6 0 3.488918 6.641603 -0.851391 156 6 0 2.364506 6.079530 -1.412221 157 1 0 2.491556 6.806081 2.407514 158 1 0 4.440299 7.311173 0.987249 159 1 0 4.348198 6.878812 -1.471848 160 1 0 2.340876 5.862218 -2.477024 161 6 0 0.102898 5.098911 -1.235141 162 6 0 0.156550 5.843273 1.608794 163 1 0 -0.883010 5.324373 -0.836188 164 1 0 0.099434 5.088615 -2.324028 165 1 0 0.239490 6.006367 2.679438 166 1 0 -0.820217 5.561500 1.243097 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0215063 0.0113372 0.0103129 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: 6-31G (6D, 7F) There are 1298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1298 basis functions, 3148 primitive gaussians, 1298 cartesian basis functions 428 alpha electrons 428 beta electrons nuclear repulsion energy 31297.1207920787 Hartrees. NAtoms= 166 NActive= 166 NUniq= 166 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1298 RedAO= T NBF= 1298 NBsUse= 1298 1.00D-06 NBFU= 1298 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -5274.52488458 A.U. after 9 cycles Convg = 0.6216D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.004229729 RMS 0.000681135 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) There are 396 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 396 basis functions, 744 primitive gaussians, 396 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1967.5036018149 Hartrees. NAtoms= 166 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 396 RedAO= T NBF= 396 NBsUse= 396 1.00D-06 NBFU= 396 Initial guess read from the read-write file. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=3121628471. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -925.199174832 A.U. after 10 cycles Convg = 0.9841D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.081487942 RMS 0.012997807 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: 6-31G (6D, 7F) There are 252 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 252 basis functions, 600 primitive gaussians, 252 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1967.5036018149 Hartrees. NAtoms= 166 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 252 RedAO= T NBF= 252 NBsUse= 252 1.00D-06 NBFU= 252 Initial guess read from the read-write file. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=516786059. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -924.988593989 A.U. after 11 cycles Convg = 0.7866D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.080908084 RMS 0.012726077 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: -924.988593989039 ONIOM: gridpoint 2 method: high system: model energy: -925.199174831696 ONIOM: gridpoint 3 method: low system: real energy: -5274.524884575989 ONIOM: extrapolated energy = -5274.735465418646 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-3.01041835D-01 1.14583599D+00-2.95565719D-02 ONIOM: Dipole moment (Debye): X= -0.7652 Y= 2.9124 Z= -0.0751 Tot= 3.0122 ONIOM: Integrating ONIOM file 5 number 695 Rotating derivatives to standard orientation. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001281 -0.000000441 0.000002427 2 6 -0.000002283 -0.000000478 0.000005239 3 6 -0.000001088 -0.000000582 0.000006053 4 6 -0.000001774 0.000004395 0.000004628 5 6 -0.000003427 0.000006057 0.000005317 6 6 -0.000003611 0.000009032 0.000007602 7 6 -0.000000720 0.000008838 0.000006551 8 6 -0.000002205 0.000010555 0.000001774 9 6 -0.000002177 0.000010781 0.000001092 10 6 -0.000000952 0.000014349 -0.000000944 11 6 0.000001460 0.000012623 -0.000003868 12 6 0.000002095 0.000008667 -0.000004229 13 6 0.000001316 0.000008882 -0.000005875 14 6 0.000001698 0.000007699 -0.000008606 15 6 0.000003548 0.000004916 -0.000009244 16 6 0.000003601 0.000001999 -0.000005447 17 6 0.000001666 0.000001077 -0.000005919 18 6 0.000001303 -0.000001667 -0.000004310 19 6 0.000002384 -0.000003924 -0.000002989 20 6 0.000001372 -0.000000375 0.000001874 21 6 -0.000000617 -0.000002922 0.000000016 22 6 -0.000001158 -0.000002200 0.000001694 23 6 -0.000001673 -0.000002697 0.000003190 24 6 0.000003911 0.000003256 0.000001481 25 6 -0.000003689 0.000001054 0.000006964 26 6 -0.000004773 0.000004348 0.000008228 27 6 0.000003868 0.000012239 0.000000986 28 6 -0.000003185 0.000006745 0.000002103 29 6 -0.000000089 0.000008194 0.000003294 30 6 -0.000000852 0.000010772 0.000001249 31 6 0.000001128 0.000011097 -0.000002751 32 6 0.000001803 0.000006606 -0.000003051 33 6 0.000001416 0.000009504 -0.000003933 34 6 0.000002106 0.000008082 -0.000007155 35 6 0.000003295 0.000004089 -0.000010100 36 6 0.000003146 0.000001113 -0.000004890 37 6 0.000002069 0.000001925 -0.000008270 38 6 0.000001347 -0.000000936 -0.000006099 39 6 0.000001954 -0.000007087 -0.000005035 40 6 0.000000902 -0.000001306 0.000000787 41 6 0.000001151 -0.000003960 -0.000000859 42 6 0.000002657 -0.000005576 0.000007453 43 6 0.000000004 -0.000000513 -0.000007717 44 6 -0.000008875 -0.000019820 0.000006056 45 6 -0.000016730 -0.000001801 0.000020532 46 6 -0.000014287 -0.000002237 0.000009849 47 6 0.000027398 0.000008836 -0.000020155 48 6 0.000005611 0.000010110 0.000011053 49 6 0.000002784 0.000005212 -0.000000591 50 6 0.000000479 0.000010686 0.000001096 51 6 0.000000603 0.000006385 -0.000001198 52 6 -0.000000174 0.000007967 -0.000003546 53 6 0.000003286 0.000006796 -0.000003813 54 6 0.000003701 0.000006438 -0.000008584 55 6 0.000001338 0.000003485 -0.000006736 56 6 0.000000798 0.000000007 -0.000008784 57 6 0.000003917 0.000000685 -0.000007019 58 6 0.000002444 -0.000003169 -0.000006938 59 6 0.000000529 -0.000005166 -0.000005532 60 6 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-0.000009697 -0.000007458 130 6 0.000004033 -0.000012257 -0.000006333 131 1 -0.000001871 -0.000012549 0.000000322 132 1 0.000000016 -0.000014161 -0.000004029 133 1 -0.000002798 -0.000010852 0.000004824 134 1 -0.000002844 -0.000006057 0.000004266 135 1 -0.000001712 -0.000000768 0.000003960 136 1 -0.000000153 0.000000028 -0.000000594 137 1 0.000001476 0.000001560 -0.000005525 138 1 0.000002509 -0.000002580 -0.000008043 139 1 0.000002517 -0.000006996 -0.000010400 140 1 0.000001328 -0.000010609 -0.000007399 141 1 0.000001216 -0.000001675 -0.000001933 142 1 -0.000000511 0.000000108 0.000002243 143 1 -0.000001363 0.000002066 0.000006964 144 1 -0.000001538 0.000006733 0.000006637 145 1 -0.000000542 0.000012032 0.000005990 146 1 0.000001199 0.000013000 0.000001294 147 1 0.000002734 0.000014149 -0.000003489 148 1 0.000003956 0.000010276 -0.000005950 149 1 0.000003773 0.000005927 -0.000008498 150 1 0.000002630 0.000002286 -0.000005421 151 6 0.000009801 -0.000018935 0.000030345 152 6 -0.000021518 0.000000405 0.000036474 153 6 0.000000505 -0.000004265 0.000021907 154 6 -0.000004621 0.000000285 0.000022392 155 6 -0.000001883 -0.000009602 0.000003016 156 6 -0.000005243 0.000003360 0.000009426 157 1 -0.000005525 -0.000000134 0.000013296 158 1 -0.000006129 -0.000003087 0.000014270 159 1 -0.000004452 -0.000004682 0.000013246 160 1 -0.000004725 -0.000005097 0.000010543 161 6 -0.000021011 -0.000029620 0.000010430 162 6 -0.000003020 0.000019086 0.000011474 163 1 -0.000001595 -0.000027755 0.000022393 164 1 -0.000006094 0.000054111 -0.000007668 165 1 -0.000002946 0.000007486 0.000017121 166 1 0.000001826 -0.000010938 -0.000008998 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115844 RMS 0.000009659 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000037065 RMS 0.000003033 Search for a saddle point. Step number 7 out of a maximum of 996 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.01484 0.00202 0.00407 0.00415 0.00658 Eigenvalues --- 0.00938 0.01087 0.01105 0.01127 0.01149 Eigenvalues --- 0.01161 0.01231 0.01364 0.01431 0.01466 Eigenvalues --- 0.01473 0.01476 0.01478 0.01482 0.01489 Eigenvalues --- 0.01500 0.01528 0.01548 0.01571 0.01575 Eigenvalues --- 0.01583 0.01590 0.01593 0.01595 0.01602 Eigenvalues --- 0.01609 0.01642 0.01649 0.01701 0.01711 Eigenvalues --- 0.01715 0.01733 0.01755 0.01766 0.01776 Eigenvalues --- 0.01790 0.01804 0.01808 0.01825 0.01838 Eigenvalues --- 0.01863 0.01870 0.01885 0.01897 0.01909 Eigenvalues --- 0.01915 0.01917 0.01921 0.01922 0.01926 Eigenvalues --- 0.01933 0.01938 0.01941 0.01951 0.01965 Eigenvalues --- 0.01974 0.01993 0.01996 0.02010 0.02036 Eigenvalues --- 0.02046 0.02057 0.02060 0.02064 0.02074 Eigenvalues --- 0.02080 0.02082 0.02097 0.02113 0.02117 Eigenvalues --- 0.02140 0.02146 0.02163 0.02165 0.02182 Eigenvalues --- 0.02201 0.02205 0.02218 0.02228 0.02231 Eigenvalues --- 0.02233 0.02235 0.02238 0.02240 0.02244 Eigenvalues --- 0.02246 0.02250 0.02255 0.02259 0.02272 Eigenvalues --- 0.02286 0.02293 0.02310 0.02313 0.02325 Eigenvalues --- 0.02335 0.02340 0.02348 0.02361 0.02367 Eigenvalues --- 0.02380 0.02396 0.02405 0.02440 0.02459 Eigenvalues --- 0.02466 0.02523 0.02527 0.02528 0.02556 Eigenvalues --- 0.02558 0.02569 0.02581 0.02586 0.02589 Eigenvalues --- 0.02595 0.02595 0.02615 0.02618 0.02623 Eigenvalues --- 0.02649 0.02662 0.02667 0.02686 0.02696 Eigenvalues --- 0.02726 0.02733 0.02739 0.02784 0.02822 Eigenvalues --- 0.02842 0.02855 0.02886 0.02905 0.02911 Eigenvalues --- 0.02960 0.02976 0.03042 0.03055 0.03076 Eigenvalues --- 0.03118 0.03157 0.03243 0.03259 0.03386 Eigenvalues --- 0.03388 0.03492 0.03802 0.03816 0.04328 Eigenvalues --- 0.05023 0.05158 0.06384 0.06609 0.06665 Eigenvalues --- 0.07667 0.08555 0.09163 0.09227 0.10231 Eigenvalues --- 0.11028 0.11207 0.11348 0.11401 0.11423 Eigenvalues --- 0.11426 0.11498 0.11672 0.11717 0.11738 Eigenvalues --- 0.11770 0.11830 0.11870 0.12063 0.12186 Eigenvalues --- 0.12211 0.12245 0.12283 0.12518 0.12541 Eigenvalues --- 0.12557 0.12583 0.12588 0.12678 0.12717 Eigenvalues --- 0.12731 0.12737 0.12789 0.12851 0.13502 Eigenvalues --- 0.13623 0.13852 0.13923 0.13978 0.14136 Eigenvalues --- 0.14192 0.14216 0.14316 0.14388 0.14451 Eigenvalues --- 0.14581 0.14669 0.14714 0.14852 0.14887 Eigenvalues --- 0.14965 0.14994 0.15088 0.15140 0.15415 Eigenvalues --- 0.15634 0.15754 0.15915 0.15975 0.16071 Eigenvalues --- 0.16102 0.16203 0.16214 0.16547 0.16582 Eigenvalues --- 0.16678 0.16749 0.16888 0.17035 0.17123 Eigenvalues --- 0.17241 0.17277 0.17406 0.17442 0.17477 Eigenvalues --- 0.17562 0.17637 0.17679 0.17727 0.17788 Eigenvalues --- 0.17846 0.17908 0.18070 0.18126 0.18192 Eigenvalues --- 0.18339 0.18457 0.18643 0.18695 0.18750 Eigenvalues --- 0.18754 0.18815 0.18880 0.18893 0.18996 Eigenvalues --- 0.19079 0.19123 0.19137 0.19196 0.19240 Eigenvalues --- 0.19262 0.19282 0.19320 0.19368 0.19493 Eigenvalues --- 0.19552 0.19611 0.19650 0.19715 0.19891 Eigenvalues --- 0.19907 0.19946 0.20012 0.20194 0.20341 Eigenvalues --- 0.20510 0.20611 0.21065 0.21085 0.21147 Eigenvalues --- 0.21315 0.21524 0.21722 0.21766 0.21824 Eigenvalues --- 0.22042 0.22130 0.22140 0.22204 0.22277 Eigenvalues --- 0.22525 0.22585 0.22638 0.22707 0.22852 Eigenvalues --- 0.22963 0.23027 0.23107 0.23161 0.23361 Eigenvalues --- 0.23566 0.23832 0.23894 0.24019 0.24229 Eigenvalues --- 0.24543 0.24701 0.24733 0.24956 0.25048 Eigenvalues --- 0.25231 0.25311 0.25436 0.25602 0.25798 Eigenvalues --- 0.26006 0.26150 0.26392 0.26606 0.26774 Eigenvalues --- 0.26840 0.27180 0.27358 0.27421 0.27495 Eigenvalues --- 0.27632 0.27845 0.27933 0.27997 0.28032 Eigenvalues --- 0.28174 0.28311 0.28345 0.28482 0.28596 Eigenvalues --- 0.28617 0.28675 0.28770 0.28910 0.28962 Eigenvalues --- 0.29013 0.29084 0.29359 0.29463 0.29529 Eigenvalues --- 0.29615 0.29722 0.29741 0.29797 0.29959 Eigenvalues --- 0.30182 0.30316 0.30347 0.30445 0.30519 Eigenvalues --- 0.30601 0.30689 0.30824 0.31009 0.31198 Eigenvalues --- 0.31328 0.31489 0.31859 0.32005 0.32061 Eigenvalues --- 0.32258 0.32321 0.32620 0.33011 0.33100 Eigenvalues --- 0.33106 0.33120 0.33200 0.33204 0.33248 Eigenvalues --- 0.33293 0.33314 0.33325 0.33369 0.33466 Eigenvalues --- 0.33521 0.33549 0.33575 0.33605 0.33641 Eigenvalues --- 0.33656 0.33706 0.33708 0.33745 0.33903 Eigenvalues --- 0.33925 0.33967 0.34138 0.34277 0.34310 Eigenvalues --- 0.34468 0.34516 0.34657 0.34689 0.34907 Eigenvalues --- 0.35080 0.35402 0.35418 0.35426 0.35539 Eigenvalues --- 0.35553 0.35633 0.35656 0.35713 0.35756 Eigenvalues --- 0.35817 0.35903 0.35982 0.36110 0.36130 Eigenvalues --- 0.36313 0.36414 0.36576 0.36595 0.36857 Eigenvalues --- 0.37030 0.37287 0.38238 0.38567 0.38921 Eigenvalues --- 0.38977 0.39027 0.39357 0.39555 0.39722 Eigenvalues --- 0.39767 0.40100 0.40353 0.40389 0.40456 Eigenvalues --- 0.40572 0.40697 0.40950 0.41080 0.41247 Eigenvalues --- 0.41298 0.41436 0.41598 0.41761 0.41831 Eigenvalues --- 0.42008 0.42115 0.42219 0.42401 0.42432 Eigenvalues --- 0.42541 0.42679 0.42842 0.42970 0.43034 Eigenvalues --- 0.43185 0.43329 0.43497 0.43561 0.43709 Eigenvalues --- 0.43814 0.43857 0.43888 0.43949 0.43984 Eigenvalues --- 0.44002 0.44061 0.44209 0.44785 0.44914 Eigenvalues --- 0.45012 0.45139 0.45187 0.46503 0.46618 Eigenvalues --- 0.46664 0.46714 0.46934 0.47831 0.48157 Eigenvalues --- 0.50138 0.50530 0.50561 0.50617 0.50631 Eigenvalues --- 0.51590 0.51755 0.51837 0.51906 0.51955 Eigenvalues --- 0.51970 0.52020 Eigenvectors required to have negative eigenvalues: R112 R114 R113 D798 D826 1 0.57166 0.32216 0.23149 -0.17602 -0.16657 D801 R116 A434 A432 D825 1 -0.16653 0.14943 0.14395 0.14275 -0.14136 RFO step: Lambda0=3.412437076D-08 Lambda=-3.53294061D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00052233 RMS(Int)= 0.00000025 Iteration 2 RMS(Cart)= 0.00000062 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60571 0.00000 0.00000 0.00000 0.00000 2.60572 R2 2.70420 0.00000 0.00000 0.00000 0.00000 2.70420 R3 2.04938 0.00000 0.00000 0.00000 0.00000 2.04939 R4 2.70437 0.00000 0.00000 0.00000 0.00000 2.70437 R5 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R6 2.75893 0.00000 0.00000 0.00000 0.00000 2.75893 R7 2.68268 0.00000 0.00000 0.00000 0.00000 2.68268 R8 2.70437 0.00000 0.00000 0.00000 0.00000 2.70437 R9 2.68290 0.00000 0.00000 0.00001 0.00001 2.68291 R10 2.60564 0.00000 0.00000 0.00000 0.00000 2.60564 R11 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R12 2.70525 0.00000 0.00000 0.00000 0.00000 2.70525 R13 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R14 2.75907 0.00000 0.00000 0.00000 0.00000 2.75908 R15 2.68192 0.00000 0.00000 0.00001 0.00001 2.68193 R16 2.70275 0.00000 0.00000 0.00000 0.00000 2.70276 R17 2.68468 0.00000 0.00000 0.00001 0.00001 2.68468 R18 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R19 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R20 2.70360 0.00000 0.00000 0.00000 0.00000 2.70360 R21 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R22 2.75483 0.00000 0.00000 0.00001 0.00001 2.75484 R23 2.68611 0.00000 0.00000 0.00000 0.00000 2.68611 R24 2.70616 0.00000 0.00000 0.00000 0.00000 2.70616 R25 2.68464 0.00000 0.00000 0.00000 0.00000 2.68465 R26 2.60394 0.00000 0.00000 0.00000 0.00000 2.60394 R27 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R28 2.70673 0.00000 0.00000 0.00000 0.00000 2.70672 R29 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R30 2.75434 0.00000 0.00000 0.00001 0.00001 2.75435 R31 2.68434 0.00000 0.00000 0.00000 0.00000 2.68434 R32 2.70634 0.00000 0.00000 0.00000 0.00000 2.70634 R33 2.68448 0.00000 0.00000 0.00000 0.00000 2.68449 R34 2.60398 0.00000 0.00000 0.00000 0.00000 2.60399 R35 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R36 2.70638 0.00000 0.00000 0.00000 0.00000 2.70638 R37 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R38 2.75464 0.00000 0.00000 0.00001 0.00001 2.75465 R39 2.68396 0.00000 0.00000 0.00000 0.00000 2.68396 R40 2.68613 0.00000 0.00000 0.00000 0.00000 2.68613 R41 2.72223 0.00000 0.00000 0.00000 0.00000 2.72223 R42 2.71514 0.00000 0.00000 0.00000 0.00000 2.71514 R43 2.71965 0.00000 0.00000 0.00000 0.00000 2.71964 R44 2.67998 0.00000 0.00000 0.00000 0.00000 2.67997 R45 2.69441 0.00000 0.00000 0.00000 0.00000 2.69441 R46 2.71588 0.00000 0.00000 -0.00001 -0.00001 2.71588 R47 2.70256 0.00000 0.00000 0.00000 0.00000 2.70256 R48 2.72303 0.00000 0.00000 0.00000 0.00000 2.72303 R49 2.72132 0.00000 0.00000 0.00000 0.00000 2.72132 R50 2.69075 0.00000 0.00000 0.00002 0.00002 2.69077 R51 2.69718 0.00001 0.00000 0.00003 0.00003 2.69720 R52 2.71654 0.00000 0.00000 0.00000 0.00000 2.71654 R53 2.69780 0.00000 0.00000 0.00002 0.00002 2.69781 R54 2.72437 0.00000 0.00000 0.00000 0.00000 2.72438 R55 2.71464 0.00000 0.00000 0.00000 0.00000 2.71464 R56 2.68534 0.00000 0.00000 0.00000 0.00000 2.68534 R57 2.70269 0.00000 0.00000 0.00000 0.00000 2.70268 R58 2.71551 0.00000 0.00000 0.00000 0.00000 2.71551 R59 2.70504 0.00000 0.00000 0.00000 0.00000 2.70504 R60 2.72506 0.00000 0.00000 0.00000 0.00000 2.72506 R61 2.71664 0.00000 0.00000 0.00000 0.00000 2.71664 R62 2.68451 0.00000 0.00000 0.00000 0.00000 2.68451 R63 2.70535 0.00000 0.00000 0.00000 0.00000 2.70535 R64 2.71621 0.00000 0.00000 0.00000 0.00000 2.71621 R65 2.70473 0.00000 0.00000 0.00000 0.00000 2.70473 R66 2.72531 0.00000 0.00000 0.00000 0.00000 2.72531 R67 2.71670 0.00000 0.00000 0.00000 0.00000 2.71670 R68 2.68435 0.00000 0.00000 0.00001 0.00001 2.68436 R69 2.70356 0.00000 0.00000 0.00000 0.00000 2.70356 R70 2.70621 0.00000 0.00000 0.00000 0.00000 2.70621 R71 2.71956 0.00000 0.00000 0.00000 0.00000 2.71956 R72 2.67887 0.00000 0.00000 0.00001 0.00001 2.67887 R73 2.70010 0.00000 0.00000 0.00001 0.00001 2.70011 R74 2.68860 0.00000 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-1.94715 Item Value Threshold Converged? Maximum Force 0.000037 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.006164 0.001800 NO RMS Displacement 0.000522 0.001200 YES Predicted change in Energy=-1.595841D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C138H28 Framework group C1[X(C138H28)] Deg. of freedom 492 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.463586 0.272283 -3.528087 2 6 0 -7.395924 1.595985 -3.147878 3 6 0 -6.168257 2.153780 -2.668587 4 6 0 -6.124922 3.052103 -1.518531 5 6 0 -7.306408 3.418871 -0.799093 6 6 0 -7.301669 3.460711 0.579111 7 6 0 -6.115781 3.137761 1.313089 8 6 0 -6.156436 2.307664 2.513507 9 6 0 -7.382870 1.783364 3.029787 10 6 0 -7.454000 0.484640 3.488869 11 6 0 -6.301171 -0.362034 3.457576 12 6 0 -6.378876 -1.761944 3.058346 13 6 0 -7.613715 -2.369127 2.661828 14 6 0 -7.659849 -3.217373 1.576890 15 6 0 -6.473416 -3.505489 0.827920 16 6 0 -6.473467 -3.547111 -0.629025 17 6 0 -7.660071 -3.306350 -1.393883 18 6 0 -7.615414 -2.524960 -2.528007 19 6 0 -6.381959 -1.939477 -2.960279 20 6 0 -6.307924 -0.567853 -3.448180 21 6 0 -5.045794 0.085205 -3.416063 22 6 0 -4.976033 1.469162 -3.022422 23 6 0 -3.701709 1.993854 -2.607676 24 6 0 -3.660078 2.875510 -1.497637 25 6 0 -4.891966 3.192745 -0.828833 26 6 0 -4.886186 3.237467 0.611427 27 6 0 -3.646303 2.957080 1.288073 28 6 0 -3.690144 2.133786 2.448995 29 6 0 -4.963055 1.640214 2.899080 30 6 0 -5.037201 0.283797 3.381852 31 6 0 -3.834351 -0.501469 3.392685 32 6 0 -3.909477 -1.868451 3.011876 33 6 0 -5.186605 -2.399888 2.622712 34 6 0 -5.234599 -3.289039 1.488433 35 6 0 -4.002547 -3.591581 0.812293 36 6 0 -4.002876 -3.628985 -0.607795 37 6 0 -5.234657 -3.365775 -1.300206 38 6 0 -5.188172 -2.544399 -2.484706 39 6 0 -3.911746 -2.032123 -2.903099 40 6 0 -3.838767 -0.692882 -3.371001 41 6 0 -2.565765 -0.037439 -3.396749 42 6 0 -2.494681 1.344053 -2.999861 43 6 0 -1.239377 1.889295 -2.589388 44 6 0 -1.203953 2.818021 -1.512169 45 6 0 -2.410100 3.108132 -0.842865 46 6 0 -2.405385 3.139462 0.606866 47 6 0 -1.187539 2.830604 1.270604 48 6 0 -1.232802 1.996548 2.435157 49 6 0 -2.487821 1.498509 2.883671 50 6 0 -2.560873 0.149353 3.380302 51 6 0 -1.376493 -0.633562 3.409106 52 6 0 -1.451332 -2.019704 3.029886 53 6 0 -2.708585 -2.548267 2.631428 54 6 0 -2.755979 -3.438156 1.499341 55 6 0 -1.543654 -3.750300 0.826070 56 6 0 -1.544708 -3.787214 -0.613110 57 6 0 -2.756563 -3.510913 -1.301576 58 6 0 -2.710492 -2.684376 -2.480787 59 6 0 -1.454641 -2.174712 -2.906042 60 6 0 -1.380990 -0.815304 -3.368081 61 6 0 -0.107095 -0.153622 -3.360474 62 6 0 -0.033827 1.211601 -2.973818 63 6 0 1.236807 1.755808 -2.586633 64 6 0 1.299920 2.685258 -1.511340 65 6 0 0.075763 3.232624 -0.875098 66 6 0 0.059628 3.031845 0.605627 67 6 0 1.274732 2.704455 1.272623 68 6 0 1.230401 1.868574 2.437745 69 6 0 -0.031604 1.354249 2.864429 70 6 0 -0.102929 0.019918 3.364549 71 6 0 1.093903 -0.763751 3.409901 72 6 0 1.021907 -2.150520 3.030760 73 6 0 -0.246007 -2.681421 2.622490 74 6 0 -0.292366 -3.562716 1.502592 75 6 0 0.932306 -3.882021 0.827332 76 6 0 0.930886 -3.919820 -0.611915 77 6 0 -0.294771 -3.634264 -1.300026 78 6 0 -0.250343 -2.813676 -2.463301 79 6 0 1.015596 -2.307435 -2.905282 80 6 0 1.088460 -0.948164 -3.367769 81 6 0 2.349569 -0.301387 -3.394001 82 6 0 2.426333 1.079422 -2.996766 83 6 0 3.695015 1.594997 -2.599863 84 6 0 3.745547 2.475976 -1.490521 85 6 0 2.526551 2.842697 -0.838830 86 6 0 2.519751 2.884639 0.609835 87 6 0 3.734340 2.569466 1.293567 88 6 0 3.689112 1.745413 2.452748 89 6 0 2.424623 1.240011 2.886187 90 6 0 2.354154 -0.109489 3.380436 91 6 0 3.552031 -0.891759 3.394412 92 6 0 3.482407 -2.258762 3.014030 93 6 0 2.216332 -2.808504 2.632730 94 6 0 2.170321 -3.698827 1.501578 95 6 0 3.394487 -3.984297 0.816079 96 6 0 3.392175 -4.023704 -0.603837 97 6 0 2.165957 -3.774275 -1.299197 98 6 0 2.209342 -2.948792 -2.478976 99 6 0 3.474004 -2.428873 -2.900470 100 6 0 3.545430 -1.089344 -3.367453 101 6 0 4.828769 -0.444651 -3.409509 102 6 0 4.906843 0.937864 -3.013167 103 6 0 6.164417 1.491109 -2.656359 104 6 0 6.214725 2.391297 -1.508163 105 6 0 5.002892 2.664354 -0.821590 106 6 0 4.998210 2.715662 0.618810 107 6 0 6.209198 2.485744 1.322356 108 6 0 6.159560 1.656465 2.521990 109 6 0 4.901429 1.119437 2.905318 110 6 0 4.830886 -0.238169 3.386378 111 6 0 6.019248 -1.014283 3.463169 112 6 0 5.948979 -2.413872 3.063284 113 6 0 4.696265 -2.922829 2.627007 114 6 0 4.650862 -3.813130 1.493360 115 6 0 5.860429 -4.160140 0.834266 116 6 0 5.857318 -4.205301 -0.622142 117 6 0 4.645506 -3.894672 -1.295354 118 6 0 4.687957 -3.074804 -2.481154 119 6 0 5.940165 -2.600669 -2.954872 120 6 0 6.014126 -1.228869 -3.441091 121 6 0 7.252973 -0.516573 -3.517758 122 6 0 7.326377 0.806084 -3.134860 123 6 0 7.427788 2.632936 -0.787455 124 6 0 7.424786 2.679375 0.590200 125 6 0 7.323029 1.005220 3.041500 126 6 0 7.255519 -0.293974 3.498504 127 6 0 7.113367 -3.148541 2.667994 128 6 0 7.070351 -3.997860 1.583933 129 6 0 7.063545 -4.095294 -1.386620 130 6 0 7.103576 -3.315383 -2.521783 131 1 0 8.300579 1.276948 -3.060503 132 1 0 8.171392 -1.050581 -3.735619 133 1 0 8.378035 2.631132 -1.310254 134 1 0 8.372882 2.711102 1.115849 135 1 0 8.295182 1.475755 2.942745 136 1 0 8.175714 -0.810788 3.748125 137 1 0 8.072120 -2.929311 3.124982 138 1 0 7.996195 -4.425423 1.214982 139 1 0 7.989624 -4.504310 -0.997743 140 1 0 8.060211 -3.130347 -2.997985 141 1 0 -8.433493 -0.161574 -3.745254 142 1 0 -8.314419 2.168121 -3.075433 143 1 0 -8.250526 3.518766 -1.323388 144 1 0 -8.242521 3.591243 1.102444 145 1 0 -8.300055 2.352895 2.926869 146 1 0 -8.424624 0.067824 3.734365 147 1 0 -8.544297 -2.050815 3.118758 148 1 0 -8.625371 -3.544651 1.207057 149 1 0 -8.625024 -3.613664 -1.005895 150 1 0 -8.546468 -2.237704 -3.004143 151 6 0 1.210368 5.782327 -0.640425 152 6 0 1.232198 6.086686 0.786393 153 6 0 2.459892 6.612984 1.337831 154 6 0 3.538797 6.894575 0.547217 155 6 0 3.488578 6.641792 -0.852932 156 6 0 2.363482 6.080073 -1.412686 157 1 0 2.494719 6.805708 2.407049 158 1 0 4.442095 7.310638 0.984883 159 1 0 4.347219 6.879038 -1.474259 160 1 0 2.338694 5.863028 -2.477518 161 6 0 0.102157 5.099465 -1.233550 162 6 0 0.158607 5.844166 1.610710 163 1 0 -0.883381 5.324065 -0.833220 164 1 0 0.097406 5.090393 -2.322430 165 1 0 0.242795 6.007612 2.681195 166 1 0 -0.818534 5.561908 1.246351 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0215058 0.0113371 0.0103128 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 ONIOM: generating point 3 -- low level on real system. Standard basis: 6-31G (6D, 7F) There are 1298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1298 basis functions, 3148 primitive gaussians, 1298 cartesian basis functions 428 alpha electrons 428 beta electrons nuclear repulsion energy 31296.9482356836 Hartrees. NAtoms= 166 NActive= 166 NUniq= 166 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1298 RedAO= T NBF= 1298 NBsUse= 1298 1.00D-06 NBFU= 1298 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -5274.52488480 A.U. after 8 cycles Convg = 0.4832D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=T ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.004232246 RMS 0.000682252 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 2 ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) There are 396 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 396 basis functions, 744 primitive gaussians, 396 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1967.4317814233 Hartrees. NAtoms= 166 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 396 RedAO= T NBF= 396 NBsUse= 396 1.00D-06 NBFU= 396 Initial guess read from the read-write file. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=3121628471. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -925.199186509 A.U. after 10 cycles Convg = 0.7397D-08 -V/T = 2.0096 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.081484728 RMS 0.012997890 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 1 ONIOM: generating point 1 -- low level on model system. Standard basis: 6-31G (6D, 7F) There are 252 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 252 basis functions, 600 primitive gaussians, 252 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1967.4317814233 Hartrees. NAtoms= 166 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 252 RedAO= T NBF= 252 NBsUse= 252 1.00D-06 NBFU= 252 Initial guess read from the read-write file. Initial guess 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) 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) Harris functional with IExCor= 402 diagonalized for initial guess. ExpMin= 1.61D-01 ExpMax= 3.05D+03 ExpMxC= 4.57D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=516786059. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -924.988606782 A.U. after 11 cycles Convg = 0.4134D-08 -V/T = 2.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.080904184 RMS 0.012726211 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: -924.988606782183 ONIOM: gridpoint 2 method: high system: model energy: -925.199186509484 ONIOM: gridpoint 3 method: low system: real energy: -5274.524884803210 ONIOM: extrapolated energy = -5274.735464530511 ONIOM: calculating first derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-3.00735345D-01 1.14561645D+00-2.93379974D-02 ONIOM: Dipole moment (Debye): X= -0.7644 Y= 2.9119 Z= -0.0746 Tot= 3.0114 ONIOM: Integrating ONIOM file 5 number 695 Rotating derivatives to standard orientation. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000018 -0.000000908 0.000000234 2 6 -0.000000919 -0.000000795 0.000003145 3 6 -0.000001436 -0.000000736 0.000004707 4 6 -0.000002381 0.000002622 0.000004846 5 6 -0.000002152 0.000004123 0.000005822 6 6 -0.000002206 0.000007046 0.000007198 7 6 -0.000001968 0.000007340 0.000006044 8 6 -0.000001889 0.000009543 0.000003701 9 6 -0.000000799 0.000010981 0.000002679 10 6 0.000000169 0.000013240 0.000000781 11 6 0.000000601 0.000012312 -0.000001518 12 6 0.000001652 0.000010163 -0.000003854 13 6 0.000002286 0.000010855 -0.000004761 14 6 0.000002870 0.000009083 -0.000007030 15 6 0.000002960 0.000006438 -0.000008118 16 6 0.000003073 0.000003411 -0.000006448 17 6 0.000002773 0.000003009 -0.000006596 18 6 0.000002135 0.000000544 -0.000005248 19 6 0.000001928 -0.000002053 -0.000004183 20 6 0.000000705 -0.000001242 -0.000000682 21 6 -0.000000373 -0.000003100 0.000000407 22 6 -0.000001438 -0.000001645 0.000003112 23 6 -0.000000398 -0.000002362 0.000003739 24 6 0.000001323 0.000002356 0.000003728 25 6 -0.000003306 0.000002330 0.000006671 26 6 -0.000003396 0.000004964 0.000006262 27 6 0.000000701 0.000004903 0.000003542 28 6 -0.000002262 0.000007218 0.000004143 29 6 -0.000000834 0.000009899 0.000002618 30 6 -0.000000475 0.000010316 0.000000021 31 6 0.000001126 0.000010267 -0.000001650 32 6 0.000002004 0.000008083 -0.000003863 33 6 0.000001649 0.000009027 -0.000005342 34 6 0.000002170 0.000006578 -0.000006709 35 6 0.000003239 0.000004746 -0.000008656 36 6 0.000003162 0.000001669 -0.000006406 37 6 0.000002242 0.000001159 -0.000007114 38 6 0.000001395 -0.000001204 -0.000005235 39 6 0.000002048 -0.000004392 -0.000004698 40 6 0.000000668 -0.000002365 -0.000001003 41 6 0.000000863 -0.000004090 -0.000000526 42 6 -0.000000382 -0.000005081 0.000003704 43 6 0.000001344 -0.000003317 0.000001245 44 6 -0.000005724 -0.000003725 0.000004243 45 6 -0.000003023 -0.000001545 0.000003454 46 6 -0.000006558 0.000003142 0.000005802 47 6 0.000003965 -0.000001187 0.000001405 48 6 0.000001898 0.000008896 0.000006005 49 6 0.000001564 0.000007252 0.000001576 50 6 0.000000345 0.000009540 0.000000194 51 6 0.000000706 0.000007497 -0.000001639 52 6 0.000001339 0.000007071 -0.000004492 53 6 0.000002430 0.000006921 -0.000004877 54 6 0.000003073 0.000005504 -0.000007573 55 6 0.000002483 0.000002940 -0.000007723 56 6 0.000002070 -0.000000202 -0.000008132 57 6 0.000003355 -0.000000118 -0.000006855 58 6 0.000002222 -0.000003218 -0.000006101 59 6 0.000001221 -0.000005133 -0.000004716 60 6 -0.000000650 -0.000005737 -0.000001715 61 6 0.000000678 -0.000012272 0.000000947 62 6 -0.000000847 -0.000002863 0.000001879 63 6 -0.000001960 -0.000004298 0.000000626 64 6 -0.000001191 -0.000000395 0.000000401 65 6 -0.000004050 0.000009395 0.000027597 66 6 0.000003022 0.000007153 0.000003049 67 6 -0.000010754 0.000000242 0.000003158 68 6 -0.000000648 0.000006123 0.000005755 69 6 0.000000185 0.000006167 0.000001377 70 6 0.000000935 0.000004926 -0.000001049 71 6 0.000000077 0.000005105 -0.000001807 72 6 0.000002336 0.000005489 -0.000004916 73 6 0.000002319 0.000005973 -0.000006501 74 6 0.000003059 0.000002475 -0.000006337 75 6 0.000003501 0.000001123 -0.000007916 76 6 0.000003801 -0.000001960 -0.000008469 77 6 0.000003083 -0.000003365 -0.000009287 78 6 0.000002133 -0.000003761 -0.000004446 79 6 0.000002409 -0.000006920 -0.000005132 80 6 0.000001654 -0.000007585 -0.000002034 81 6 -0.000000144 -0.000008252 -0.000001217 82 6 -0.000002434 -0.000008641 0.000002823 83 6 -0.000001822 -0.000007851 0.000002627 84 6 -0.000003327 -0.000004893 0.000003774 85 6 -0.000003627 -0.000002653 0.000008387 86 6 0.000003541 -0.000001638 0.000001531 87 6 -0.000004243 0.000000505 0.000004287 88 6 -0.000000215 0.000002216 0.000003212 89 6 -0.000003740 0.000003363 0.000001000 90 6 0.000000583 0.000004525 -0.000000839 91 6 0.000000718 0.000005420 -0.000002744 92 6 0.000002294 0.000001465 -0.000004567 93 6 0.000001608 0.000003405 -0.000005896 94 6 0.000002607 0.000001293 -0.000007674 95 6 0.000003117 -0.000000969 -0.000009856 96 6 0.000003119 -0.000003952 -0.000006966 97 6 0.000002436 -0.000004086 -0.000007768 98 6 0.000002145 -0.000006785 -0.000006426 99 6 0.000001910 -0.000010010 -0.000005648 100 6 0.000000768 -0.000007935 -0.000001874 101 6 0.000000720 -0.000010464 -0.000000999 102 6 -0.000000053 -0.000009270 0.000001801 103 6 -0.000001504 -0.000010573 0.000003945 104 6 -0.000002294 -0.000006481 0.000002876 105 6 -0.000000842 -0.000005372 0.000006084 106 6 -0.000000715 -0.000002065 0.000004295 107 6 -0.000002503 -0.000000966 0.000005878 108 6 -0.000001018 -0.000000611 0.000000783 109 6 -0.000001423 0.000002045 0.000001210 110 6 0.000000994 0.000003286 -0.000001145 111 6 0.000000143 0.000003696 -0.000003264 112 6 0.000001956 -0.000000248 -0.000005095 113 6 0.000002605 0.000001476 -0.000006475 114 6 0.000003620 -0.000000853 -0.000007993 115 6 0.000002924 -0.000002984 -0.000010108 116 6 0.000003021 -0.000006029 -0.000007484 117 6 0.000003569 -0.000006368 -0.000008302 118 6 0.000002949 -0.000008700 -0.000006317 119 6 0.000001752 -0.000011663 -0.000005776 120 6 0.000000543 -0.000010207 -0.000002074 121 6 0.000000384 -0.000012514 -0.000001436 122 6 -0.000000455 -0.000011672 0.000001320 123 6 -0.000001682 -0.000006965 0.000005365 124 6 -0.000001701 -0.000004187 0.000004079 125 6 -0.000000517 0.000000544 0.000001379 126 6 0.000000604 0.000001291 -0.000001295 127 6 0.000002653 -0.000000039 -0.000007046 128 6 0.000003266 -0.000002543 -0.000008230 129 6 0.000003232 -0.000008162 -0.000008625 130 6 0.000002577 -0.000010498 -0.000006853 131 1 -0.000001001 -0.000012235 0.000001964 132 1 0.000000803 -0.000013741 -0.000002554 133 1 -0.000001986 -0.000009005 0.000004816 134 1 -0.000001979 -0.000004173 0.000004684 135 1 -0.000000982 -0.000000295 0.000002404 136 1 0.000000813 0.000001125 -0.000002215 137 1 0.000002358 0.000000118 -0.000006464 138 1 0.000003462 -0.000003810 -0.000009209 139 1 0.000003471 -0.000008201 -0.000009547 140 1 0.000002374 -0.000011995 -0.000006589 141 1 0.000000268 -0.000001096 -0.000000510 142 1 -0.000001489 0.000000452 0.000004008 143 1 -0.000002444 0.000003700 0.000006858 144 1 -0.000002442 0.000008519 0.000006725 145 1 -0.000001480 0.000012272 0.000004453 146 1 0.000000248 0.000013735 -0.000000184 147 1 0.000001878 0.000012789 -0.000004484 148 1 0.000002960 0.000008906 -0.000007192 149 1 0.000002958 0.000004564 -0.000007527 150 1 0.000001846 0.000000661 -0.000004577 151 6 0.000009853 -0.000006718 0.000013550 152 6 -0.000013616 0.000000625 0.000024189 153 6 -0.000001752 0.000001488 0.000014220 154 6 -0.000005594 -0.000001430 0.000016322 155 6 -0.000003681 -0.000004271 0.000010346 156 6 -0.000004893 -0.000008030 0.000010057 157 1 -0.000004931 0.000002894 0.000013012 158 1 -0.000005472 -0.000001419 0.000014079 159 1 -0.000004994 -0.000005674 0.000013166 160 1 -0.000004319 -0.000006535 0.000011616 161 6 -0.000022787 -0.000001728 -0.000007384 162 6 -0.000003012 0.000000242 0.000010094 163 1 -0.000004113 -0.000001643 0.000017660 164 1 -0.000003009 -0.000003752 0.000003697 165 1 -0.000003965 0.000006379 0.000011682 166 1 -0.000000363 0.000000262 0.000007704 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027597 RMS 0.000005634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020215 RMS 0.000000909 Search for a saddle point. Step number 8 out of a maximum of 996 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01431 0.00202 0.00385 0.00418 0.00659 Eigenvalues --- 0.00931 0.01087 0.01105 0.01127 0.01149 Eigenvalues --- 0.01161 0.01224 0.01364 0.01432 0.01465 Eigenvalues --- 0.01473 0.01476 0.01478 0.01481 0.01489 Eigenvalues --- 0.01500 0.01528 0.01548 0.01571 0.01576 Eigenvalues --- 0.01583 0.01590 0.01593 0.01595 0.01602 Eigenvalues --- 0.01609 0.01642 0.01649 0.01701 0.01711 Eigenvalues --- 0.01715 0.01733 0.01754 0.01766 0.01776 Eigenvalues --- 0.01790 0.01804 0.01808 0.01825 0.01838 Eigenvalues --- 0.01863 0.01871 0.01885 0.01897 0.01908 Eigenvalues --- 0.01915 0.01917 0.01921 0.01922 0.01926 Eigenvalues --- 0.01933 0.01938 0.01941 0.01951 0.01965 Eigenvalues --- 0.01974 0.01993 0.01996 0.02010 0.02036 Eigenvalues --- 0.02046 0.02056 0.02060 0.02064 0.02074 Eigenvalues --- 0.02080 0.02082 0.02096 0.02113 0.02117 Eigenvalues --- 0.02140 0.02146 0.02163 0.02165 0.02182 Eigenvalues --- 0.02201 0.02205 0.02218 0.02227 0.02231 Eigenvalues --- 0.02233 0.02234 0.02238 0.02240 0.02244 Eigenvalues --- 0.02246 0.02250 0.02255 0.02259 0.02272 Eigenvalues --- 0.02286 0.02293 0.02310 0.02313 0.02325 Eigenvalues --- 0.02335 0.02340 0.02348 0.02361 0.02367 Eigenvalues --- 0.02380 0.02396 0.02405 0.02440 0.02459 Eigenvalues --- 0.02466 0.02523 0.02527 0.02528 0.02556 Eigenvalues --- 0.02559 0.02569 0.02581 0.02586 0.02589 Eigenvalues --- 0.02594 0.02595 0.02615 0.02618 0.02623 Eigenvalues --- 0.02650 0.02662 0.02667 0.02686 0.02696 Eigenvalues --- 0.02726 0.02733 0.02739 0.02784 0.02826 Eigenvalues --- 0.02842 0.02855 0.02886 0.02905 0.02911 Eigenvalues --- 0.02961 0.02976 0.03042 0.03055 0.03075 Eigenvalues --- 0.03118 0.03157 0.03243 0.03259 0.03387 Eigenvalues --- 0.03388 0.03492 0.03802 0.03816 0.04328 Eigenvalues --- 0.05024 0.05158 0.06385 0.06609 0.06671 Eigenvalues --- 0.07669 0.08556 0.09164 0.09227 0.10231 Eigenvalues --- 0.11027 0.11206 0.11348 0.11401 0.11423 Eigenvalues --- 0.11426 0.11498 0.11672 0.11717 0.11738 Eigenvalues --- 0.11770 0.11830 0.11870 0.12063 0.12186 Eigenvalues --- 0.12211 0.12245 0.12283 0.12518 0.12541 Eigenvalues --- 0.12557 0.12582 0.12588 0.12678 0.12717 Eigenvalues --- 0.12731 0.12737 0.12789 0.12851 0.13503 Eigenvalues --- 0.13623 0.13852 0.13923 0.13978 0.14136 Eigenvalues --- 0.14192 0.14216 0.14316 0.14388 0.14451 Eigenvalues --- 0.14581 0.14669 0.14714 0.14852 0.14887 Eigenvalues --- 0.14965 0.14994 0.15088 0.15140 0.15415 Eigenvalues --- 0.15634 0.15754 0.15915 0.15975 0.16071 Eigenvalues --- 0.16102 0.16203 0.16213 0.16547 0.16582 Eigenvalues --- 0.16678 0.16749 0.16888 0.17035 0.17122 Eigenvalues --- 0.17241 0.17277 0.17406 0.17442 0.17477 Eigenvalues --- 0.17562 0.17637 0.17679 0.17727 0.17788 Eigenvalues --- 0.17846 0.17908 0.18070 0.18126 0.18192 Eigenvalues --- 0.18340 0.18457 0.18643 0.18695 0.18750 Eigenvalues --- 0.18754 0.18815 0.18880 0.18893 0.18996 Eigenvalues --- 0.19079 0.19123 0.19137 0.19196 0.19240 Eigenvalues --- 0.19262 0.19282 0.19320 0.19368 0.19493 Eigenvalues --- 0.19552 0.19611 0.19650 0.19715 0.19891 Eigenvalues --- 0.19907 0.19946 0.20012 0.20194 0.20341 Eigenvalues --- 0.20510 0.20611 0.21065 0.21085 0.21147 Eigenvalues --- 0.21315 0.21524 0.21722 0.21766 0.21823 Eigenvalues --- 0.22042 0.22130 0.22140 0.22204 0.22277 Eigenvalues --- 0.22525 0.22585 0.22638 0.22707 0.22852 Eigenvalues --- 0.22963 0.23027 0.23107 0.23160 0.23361 Eigenvalues --- 0.23566 0.23832 0.23894 0.24019 0.24229 Eigenvalues --- 0.24542 0.24701 0.24732 0.24956 0.25048 Eigenvalues --- 0.25231 0.25311 0.25436 0.25602 0.25797 Eigenvalues --- 0.26006 0.26151 0.26392 0.26606 0.26774 Eigenvalues --- 0.26840 0.27179 0.27358 0.27421 0.27495 Eigenvalues --- 0.27632 0.27845 0.27933 0.27997 0.28032 Eigenvalues --- 0.28174 0.28311 0.28345 0.28482 0.28596 Eigenvalues --- 0.28616 0.28675 0.28771 0.28910 0.28962 Eigenvalues --- 0.29013 0.29084 0.29359 0.29463 0.29529 Eigenvalues --- 0.29616 0.29722 0.29741 0.29797 0.29959 Eigenvalues --- 0.30182 0.30316 0.30347 0.30445 0.30519 Eigenvalues --- 0.30601 0.30689 0.30824 0.31009 0.31198 Eigenvalues --- 0.31328 0.31489 0.31859 0.32005 0.32061 Eigenvalues --- 0.32257 0.32321 0.32620 0.33011 0.33100 Eigenvalues --- 0.33106 0.33120 0.33200 0.33204 0.33248 Eigenvalues --- 0.33293 0.33314 0.33325 0.33369 0.33465 Eigenvalues --- 0.33521 0.33549 0.33574 0.33605 0.33641 Eigenvalues --- 0.33656 0.33706 0.33708 0.33744 0.33903 Eigenvalues --- 0.33925 0.33966 0.34138 0.34275 0.34310 Eigenvalues --- 0.34468 0.34516 0.34656 0.34689 0.34907 Eigenvalues --- 0.35080 0.35402 0.35418 0.35426 0.35539 Eigenvalues --- 0.35553 0.35633 0.35656 0.35713 0.35756 Eigenvalues --- 0.35817 0.35903 0.35982 0.36110 0.36130 Eigenvalues --- 0.36313 0.36413 0.36576 0.36595 0.36856 Eigenvalues --- 0.37030 0.37287 0.38238 0.38567 0.38921 Eigenvalues --- 0.38977 0.39027 0.39357 0.39555 0.39720 Eigenvalues --- 0.39767 0.40100 0.40353 0.40389 0.40456 Eigenvalues --- 0.40572 0.40697 0.40950 0.41080 0.41247 Eigenvalues --- 0.41298 0.41436 0.41598 0.41761 0.41831 Eigenvalues --- 0.42008 0.42115 0.42219 0.42401 0.42432 Eigenvalues --- 0.42541 0.42679 0.42842 0.42970 0.43033 Eigenvalues --- 0.43183 0.43326 0.43496 0.43561 0.43709 Eigenvalues --- 0.43814 0.43857 0.43888 0.43949 0.43984 Eigenvalues --- 0.44002 0.44061 0.44209 0.44785 0.44914 Eigenvalues --- 0.45012 0.45139 0.45187 0.46503 0.46618 Eigenvalues --- 0.46664 0.46714 0.46934 0.47831 0.48154 Eigenvalues --- 0.50138 0.50530 0.50561 0.50617 0.50631 Eigenvalues --- 0.51589 0.51755 0.51837 0.51906 0.51955 Eigenvalues --- 0.51970 0.52019 Eigenvectors required to have negative eigenvalues: R112 R114 R113 D798 D801 1 0.57508 0.32407 0.23227 -0.17215 -0.16417 D826 A434 A432 R116 D825 1 -0.16204 0.14725 0.14635 0.14240 -0.14059 RFO step: Lambda0=2.756885363D-09 Lambda= 0.00000000D+00. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006486 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60572 0.00000 0.00000 0.00000 0.00000 2.60571 R2 2.70420 0.00000 0.00000 0.00000 0.00000 2.70421 R3 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R4 2.70437 0.00000 0.00000 0.00000 0.00000 2.70437 R5 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R6 2.75893 0.00000 0.00000 0.00000 0.00000 2.75893 R7 2.68268 0.00000 0.00000 0.00000 0.00000 2.68268 R8 2.70437 0.00000 0.00000 0.00000 0.00000 2.70437 R9 2.68291 0.00000 0.00000 0.00000 0.00000 2.68291 R10 2.60564 0.00000 0.00000 0.00000 0.00000 2.60564 R11 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R12 2.70525 0.00000 0.00000 0.00000 0.00000 2.70525 R13 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R14 2.75908 0.00000 0.00000 0.00000 0.00000 2.75907 R15 2.68193 0.00000 0.00000 0.00000 0.00000 2.68193 R16 2.70276 0.00000 0.00000 0.00000 0.00000 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-3.11641 D806 -0.00216 0.00000 0.00000 -0.00004 -0.00004 -0.00221 D807 3.05260 0.00000 0.00000 0.00010 0.00010 3.05270 D808 -0.17315 0.00000 0.00000 0.00019 0.00019 -0.17296 D809 -0.04441 0.00000 0.00000 0.00007 0.00007 -0.04433 D810 3.01303 0.00000 0.00000 0.00017 0.00017 3.01320 D811 -0.02713 0.00000 0.00000 0.00002 0.00002 -0.02711 D812 3.11751 0.00000 0.00000 0.00003 0.00003 3.11754 D813 -3.14057 0.00000 0.00000 -0.00003 -0.00003 -3.14060 D814 0.00407 0.00000 0.00000 -0.00002 -0.00002 0.00405 D815 -0.02882 0.00000 0.00000 0.00004 0.00004 -0.02877 D816 3.13002 0.00000 0.00000 0.00002 0.00002 3.13004 D817 3.10975 0.00000 0.00000 0.00003 0.00003 3.10978 D818 -0.01460 0.00000 0.00000 0.00000 0.00000 -0.01460 D819 0.04172 0.00000 0.00000 0.00000 0.00000 0.04172 D820 -3.11217 0.00000 0.00000 -0.00006 -0.00006 -3.11222 D821 -3.11719 0.00000 0.00000 0.00003 0.00003 -3.11716 D822 0.01211 0.00000 0.00000 -0.00003 -0.00003 0.01208 D823 -2.57851 0.00000 0.00000 0.00000 0.00000 -2.57852 D824 -2.51570 0.00000 0.00000 0.00003 0.00003 -2.51567 D825 1.34900 0.00000 0.00000 -0.00007 -0.00007 1.34893 D826 1.41182 0.00000 0.00000 -0.00003 -0.00003 1.41178 D827 1.67077 0.00000 0.00000 -0.00023 -0.00023 1.67054 D828 1.27547 0.00000 0.00000 -0.00022 -0.00022 1.27525 D829 -1.55185 0.00000 0.00000 -0.00014 -0.00014 -1.55199 D830 -1.94715 0.00000 0.00000 -0.00013 -0.00013 -1.94728 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.001085 0.001800 YES RMS Displacement 0.000065 0.001200 YES Predicted change in Energy=-3.487197D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3789 -DE/DX = 0.0 ! ! R2 R(1,20) 1.431 -DE/DX = 0.0 ! ! R3 R(1,141) 1.0845 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4311 -DE/DX = 0.0 ! ! R5 R(2,142) 1.0845 -DE/DX = 0.0 ! ! R6 R(3,4) 1.46 -DE/DX = 0.0 ! ! R7 R(3,22) 1.4196 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4311 -DE/DX = 0.0 ! ! R9 R(4,25) 1.4197 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3788 -DE/DX = 0.0 ! ! R11 R(5,143) 1.0845 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4316 -DE/DX = 0.0 ! ! R13 R(6,144) 1.0845 -DE/DX = 0.0 ! ! R14 R(7,8) 1.46 -DE/DX = 0.0 ! ! R15 R(7,26) 1.4192 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4302 -DE/DX = 0.0 ! ! R17 R(8,29) 1.4207 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3793 -DE/DX = 0.0 ! ! R19 R(9,145) 1.0845 -DE/DX = 0.0 ! ! R20 R(10,11) 1.4307 -DE/DX = 0.0 ! ! R21 R(10,146) 1.0845 -DE/DX = 0.0 ! ! R22 R(11,12) 1.4578 -DE/DX = 0.0 ! ! R23 R(11,30) 1.4214 -DE/DX = 0.0 ! ! R24 R(12,13) 1.432 -DE/DX = 0.0 ! ! R25 R(12,33) 1.4207 -DE/DX = 0.0 ! ! R26 R(13,14) 1.3779 -DE/DX = 0.0 ! ! R27 R(13,147) 1.0845 -DE/DX = 0.0 ! ! R28 R(14,15) 1.4323 -DE/DX = 0.0 ! ! R29 R(14,148) 1.0845 -DE/DX = 0.0 ! ! R30 R(15,16) 1.4575 -DE/DX = 0.0 ! ! R31 R(15,34) 1.4205 -DE/DX = 0.0 ! ! R32 R(16,17) 1.4321 -DE/DX = 0.0 ! ! R33 R(16,37) 1.4206 -DE/DX = 0.0 ! ! R34 R(17,18) 1.378 -DE/DX = 0.0 ! ! R35 R(17,149) 1.0845 -DE/DX = 0.0 ! ! R36 R(18,19) 1.4322 -DE/DX = 0.0 ! ! R37 R(18,150) 1.0845 -DE/DX = 0.0 ! ! R38 R(19,20) 1.4577 -DE/DX = 0.0 ! ! R39 R(19,38) 1.4203 -DE/DX = 0.0 ! ! R40 R(20,21) 1.4214 -DE/DX = 0.0 ! ! R41 R(21,22) 1.4405 -DE/DX = 0.0 ! ! R42 R(21,40) 1.4368 -DE/DX = 0.0 ! ! R43 R(22,23) 1.4392 -DE/DX = 0.0 ! ! R44 R(23,24) 1.4182 -DE/DX = 0.0 ! ! R45 R(23,42) 1.4258 -DE/DX = 0.0 ! ! R46 R(24,25) 1.4372 -DE/DX = 0.0 ! ! R47 R(24,45) 1.4301 -DE/DX = 0.0 ! ! R48 R(25,26) 1.441 -DE/DX = 0.0 ! ! R49 R(26,27) 1.4401 -DE/DX = 0.0 ! ! R50 R(27,28) 1.4239 -DE/DX = 0.0 ! ! R51 R(27,46) 1.4273 -DE/DX = 0.0 ! ! R52 R(28,29) 1.4375 -DE/DX = 0.0 ! ! R53 R(28,49) 1.4276 -DE/DX = 0.0 ! ! R54 R(29,30) 1.4417 -DE/DX = 0.0 ! ! R55 R(30,31) 1.4365 -DE/DX = 0.0 ! ! R56 R(31,32) 1.421 -DE/DX = 0.0 ! ! R57 R(31,50) 1.4302 -DE/DX = 0.0 ! ! R58 R(32,33) 1.437 -DE/DX = 0.0 ! ! R59 R(32,53) 1.4314 -DE/DX = 0.0 ! ! R60 R(33,34) 1.442 -DE/DX = 0.0 ! ! R61 R(34,35) 1.4376 -DE/DX = 0.0 ! ! R62 R(35,36) 1.4206 -DE/DX = 0.0 ! ! R63 R(35,54) 1.4316 -DE/DX = 0.0 ! ! R64 R(36,37) 1.4374 -DE/DX = 0.0 ! ! R65 R(36,57) 1.4313 -DE/DX = 0.0 ! ! R66 R(37,38) 1.4422 -DE/DX = 0.0 ! ! R67 R(38,39) 1.4376 -DE/DX = 0.0 ! ! R68 R(39,40) 1.4205 -DE/DX = 0.0 ! ! R69 R(39,58) 1.4307 -DE/DX = 0.0 ! ! R70 R(40,41) 1.4321 -DE/DX = 0.0 ! ! R71 R(41,42) 1.4391 -DE/DX = 0.0 ! ! R72 R(41,60) 1.4176 -DE/DX = 0.0 ! ! R73 R(42,43) 1.4288 -DE/DX = 0.0 ! ! R74 R(43,44) 1.4227 -DE/DX = 0.0 ! ! R75 R(43,62) 1.4354 -DE/DX = 0.0 ! ! R76 R(44,45) 1.4096 -DE/DX = 0.0 ! ! R77 R(44,65) 1.4884 -DE/DX = 0.0 ! ! R78 R(44,163) 2.6161 -DE/DX = 0.0 ! ! R79 R(45,46) 1.4501 -DE/DX = 0.0 ! ! R80 R(45,163) 2.691 -DE/DX = 0.0 ! ! R81 R(46,47) 1.4209 -DE/DX = 0.0 ! ! R82 R(47,48) 1.4331 -DE/DX = 0.0 ! ! R83 R(47,66) 1.4276 -DE/DX = 0.0 ! ! R84 R(47,166) 2.7562 -DE/DX = 0.0 ! ! R85 R(48,49) 1.4228 -DE/DX = 0.0 ! ! R86 R(48,69) 1.4282 -DE/DX = 0.0 ! ! R87 R(49,50) 1.4395 -DE/DX = 0.0 ! ! R88 R(50,51) 1.4201 -DE/DX = 0.0 ! ! R89 R(51,52) 1.439 -DE/DX = 0.0 ! ! R90 R(51,70) 1.4321 -DE/DX = 0.0 ! ! R91 R(52,53) 1.4209 -DE/DX = 0.0 ! ! R92 R(52,73) 1.4341 -DE/DX = 0.0 ! ! R93 R(53,54) 1.4408 -DE/DX = 0.0 ! ! R94 R(54,55) 1.4214 -DE/DX = 0.0 ! ! R95 R(55,56) 1.4397 -DE/DX = 0.0 ! ! R96 R(55,74) 1.4348 -DE/DX = 0.0 ! ! R97 R(56,57) 1.4209 -DE/DX = 0.0 ! ! R98 R(56,77) 1.4344 -DE/DX = 0.0 ! ! R99 R(57,58) 1.4408 -DE/DX = 0.0 ! ! R100 R(58,59) 1.4205 -DE/DX = 0.0 ! ! R101 R(59,60) 1.4377 -DE/DX = 0.0 ! ! R102 R(59,78) 1.4334 -DE/DX = 0.0 ! ! R103 R(60,61) 1.4355 -DE/DX = 0.0 ! ! R104 R(61,62) 1.4208 -DE/DX = 0.0 ! ! R105 R(61,80) 1.4355 -DE/DX = 0.0 ! ! R106 R(62,63) 1.4355 -DE/DX = 0.0 ! ! R107 R(63,64) 1.4227 -DE/DX = 0.0 ! ! R108 R(63,82) 1.4285 -DE/DX = 0.0 ! ! R109 R(64,65) 1.4842 -DE/DX = 0.0 ! ! R110 R(64,85) 1.4077 -DE/DX = 0.0 ! ! R111 R(65,66) 1.4944 -DE/DX = 0.0 ! ! R112 R(65,161) 1.9011 -DE/DX = 0.0 ! ! R113 R(65,163) 2.3013 -DE/DX = 0.0 ! ! R114 R(65,164) 2.3551 -DE/DX = 0.0 ! ! R115 R(66,67) 1.4243 -DE/DX = 0.0 ! ! R116 R(66,166) 2.7537 -DE/DX = 0.0 ! ! R117 R(67,68) 1.4346 -DE/DX = 0.0 ! ! R118 R(67,86) 1.4219 -DE/DX = 0.0 ! ! R119 R(68,69) 1.428 -DE/DX = 0.0 ! ! R120 R(68,89) 1.4221 -DE/DX = 0.0 ! ! R121 R(69,70) 1.4268 -DE/DX = 0.0 ! ! R122 R(70,71) 1.4313 -DE/DX = 0.0 ! ! R123 R(71,72) 1.4395 -DE/DX = 0.0 ! ! R124 R(71,90) 1.4203 -DE/DX = 0.0 ! ! R125 R(72,73) 1.4339 -DE/DX = 0.0 ! ! R126 R(72,93) 1.4206 -DE/DX = 0.0 ! ! R127 R(73,74) 1.4258 -DE/DX = 0.0 ! ! R128 R(74,75) 1.4345 -DE/DX = 0.0 ! ! R129 R(75,76) 1.4397 -DE/DX = 0.0 ! ! R130 R(75,94) 1.4216 -DE/DX = 0.0 ! ! R131 R(76,77) 1.4343 -DE/DX = 0.0 ! ! R132 R(76,97) 1.4209 -DE/DX = 0.0 ! ! R133 R(77,78) 1.4243 -DE/DX = 0.0 ! ! R134 R(78,79) 1.4333 -DE/DX = 0.0 ! ! R135 R(79,80) 1.4376 -DE/DX = 0.0 ! ! R136 R(79,98) 1.4206 -DE/DX = 0.0 ! ! R137 R(80,81) 1.4175 -DE/DX = 0.0 ! ! R138 R(81,82) 1.4389 -DE/DX = 0.0 ! ! R139 R(81,100) 1.4324 -DE/DX = 0.0 ! ! R140 R(82,83) 1.4258 -DE/DX = 0.0 ! ! R141 R(83,84) 1.4175 -DE/DX = 0.0 ! ! R142 R(83,102) 1.4392 -DE/DX = 0.0 ! ! R143 R(84,85) 1.4301 -DE/DX = 0.0 ! ! R144 R(84,105) 1.4366 -DE/DX = 0.0 ! ! R145 R(85,86) 1.4493 -DE/DX = 0.0 ! ! R146 R(86,87) 1.429 -DE/DX = 0.0 ! ! R147 R(87,88) 1.423 -DE/DX = 0.0 ! ! R148 R(87,106) 1.4402 -DE/DX = 0.0 ! ! R149 R(88,89) 1.4291 -DE/DX = 0.0 ! ! R150 R(88,109) 1.4375 -DE/DX = 0.0 ! ! R151 R(89,90) 1.4389 -DE/DX = 0.0 ! ! R152 R(90,91) 1.4308 -DE/DX = 0.0 ! ! R153 R(91,92) 1.4206 -DE/DX = 0.0 ! ! R154 R(91,110) 1.4362 -DE/DX = 0.0 ! ! R155 R(92,93) 1.432 -DE/DX = 0.0 ! ! R156 R(92,113) 1.4367 -DE/DX = 0.0 ! ! R157 R(93,94) 1.4402 -DE/DX = 0.0 ! ! R158 R(94,95) 1.4318 -DE/DX = 0.0 ! ! R159 R(95,96) 1.4205 -DE/DX = 0.0 ! ! R160 R(95,114) 1.4375 -DE/DX = 0.0 ! ! R161 R(96,97) 1.4316 -DE/DX = 0.0 ! ! R162 R(96,117) 1.4372 -DE/DX = 0.0 ! ! R163 R(97,98) 1.4405 -DE/DX = 0.0 ! ! R164 R(98,99) 1.4309 -DE/DX = 0.0 ! ! R165 R(99,100) 1.4204 -DE/DX = 0.0 ! ! R166 R(99,118) 1.4376 -DE/DX = 0.0 ! ! R167 R(100,101) 1.4368 -DE/DX = 0.0 ! ! R168 R(101,102) 1.4403 -DE/DX = 0.0 ! ! R169 R(101,120) 1.4216 -DE/DX = 0.0 ! ! R170 R(102,103) 1.4195 -DE/DX = 0.0 ! ! R171 R(103,104) 1.4599 -DE/DX = 0.0 ! ! R172 R(103,122) 1.4312 -DE/DX = 0.0 ! ! R173 R(104,105) 1.4193 -DE/DX = 0.0 ! ! R174 R(104,123) 1.4315 -DE/DX = 0.0 ! ! R175 R(105,106) 1.4413 -DE/DX = 0.0 ! ! R176 R(106,107) 1.4193 -DE/DX = 0.0 ! ! R177 R(107,108) 1.4592 -DE/DX = 0.0 ! ! R178 R(107,124) 1.4322 -DE/DX = 0.0 ! ! R179 R(108,109) 1.4206 -DE/DX = 0.0 ! ! R180 R(108,125) 1.431 -DE/DX = 0.0 ! ! R181 R(109,110) 1.442 -DE/DX = 0.0 ! ! R182 R(110,111) 1.4214 -DE/DX = 0.0 ! ! R183 R(111,112) 1.4573 -DE/DX = 0.0 ! ! R184 R(111,126) 1.4312 -DE/DX = 0.0 ! ! R185 R(112,113) 1.4208 -DE/DX = 0.0 ! ! R186 R(112,127) 1.4324 -DE/DX = 0.0 ! ! R187 R(113,114) 1.4422 -DE/DX = 0.0 ! ! R188 R(114,115) 1.4205 -DE/DX = 0.0 ! ! R189 R(115,116) 1.4571 -DE/DX = 0.0 ! ! R190 R(115,128) 1.4326 -DE/DX = 0.0 ! ! R191 R(116,117) 1.4206 -DE/DX = 0.0 ! ! R192 R(116,129) 1.4323 -DE/DX = 0.0 ! ! R193 R(117,118) 1.4423 -DE/DX = 0.0 ! ! R194 R(118,119) 1.4203 -DE/DX = 0.0 ! ! R195 R(119,120) 1.4573 -DE/DX = 0.0 ! ! R196 R(119,130) 1.4324 -DE/DX = 0.0 ! ! R197 R(120,121) 1.4311 -DE/DX = 0.0 ! ! R198 R(121,122) 1.3789 -DE/DX = 0.0 ! ! R199 R(121,132) 1.0845 -DE/DX = 0.0 ! ! R200 R(122,131) 1.0846 -DE/DX = 0.0 ! ! R201 R(123,124) 1.3784 -DE/DX = 0.0 ! ! R202 R(123,133) 1.0846 -DE/DX = 0.0 ! ! R203 R(124,134) 1.0845 -DE/DX = 0.0 ! ! R204 R(125,126) 1.3789 -DE/DX = 0.0 ! ! R205 R(125,135) 1.0845 -DE/DX = 0.0 ! ! R206 R(126,136) 1.0845 -DE/DX = 0.0 ! ! R207 R(127,128) 1.3778 -DE/DX = 0.0 ! ! R208 R(127,137) 1.0845 -DE/DX = 0.0 ! ! R209 R(128,138) 1.0845 -DE/DX = 0.0 ! ! R210 R(129,130) 1.3778 -DE/DX = 0.0 ! ! R211 R(129,139) 1.0845 -DE/DX = 0.0 ! ! R212 R(130,140) 1.0845 -DE/DX = 0.0 ! ! R213 R(151,152) 1.4591 -DE/DX = 0.0 ! ! R214 R(151,156) 1.4194 -DE/DX = 0.0 ! ! R215 R(151,161) 1.4305 -DE/DX = 0.0 ! ! R216 R(152,153) 1.4451 -DE/DX = 0.0 ! ! R217 R(152,162) 1.3751 -DE/DX = 0.0 ! ! R218 R(153,154) 1.3669 -DE/DX = 0.0 ! ! R219 R(153,157) 1.087 -DE/DX = 0.0 ! ! R220 R(154,155) 1.4237 -DE/DX = 0.0 ! ! R221 R(154,158) 1.0866 -DE/DX = 0.0 ! ! R222 R(155,156) 1.3765 -DE/DX = 0.0 ! ! R223 R(155,159) 1.0861 -DE/DX = 0.0 ! ! R224 R(156,160) 1.087 -DE/DX = 0.0 ! ! R225 R(161,163) 1.0872 -DE/DX = 0.0 ! ! R226 R(161,164) 1.0889 -DE/DX = 0.0 ! ! R227 R(162,165) 1.0862 -DE/DX = 0.0 ! ! R228 R(162,166) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,20) 120.5689 -DE/DX = 0.0 ! ! A2 A(2,1,141) 118.8912 -DE/DX = 0.0 ! ! A3 A(20,1,141) 119.9057 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5715 -DE/DX = 0.0 ! ! A5 A(1,2,142) 118.9004 -DE/DX = 0.0 ! ! A6 A(3,2,142) 119.9025 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9454 -DE/DX = 0.0 ! ! A8 A(2,3,22) 116.6796 -DE/DX = 0.0 ! ! A9 A(4,3,22) 117.9141 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.9512 -DE/DX = 0.0 ! ! A11 A(3,4,25) 117.9957 -DE/DX = 0.0 ! ! A12 A(5,4,25) 116.5748 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4925 -DE/DX = 0.0 ! ! A14 A(4,5,143) 119.9517 -DE/DX = 0.0 ! ! A15 A(6,5,143) 118.9076 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.5624 -DE/DX = 0.0 ! ! A17 A(5,6,144) 118.882 -DE/DX = 0.0 ! ! A18 A(7,6,144) 119.8948 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.7853 -DE/DX = 0.0 ! ! A20 A(6,7,26) 116.6395 -DE/DX = 0.0 ! ! A21 A(8,7,26) 118.0703 -DE/DX = 0.0 ! ! A22 A(7,8,9) 121.9435 -DE/DX = 0.0 ! ! A23 A(7,8,29) 117.8307 -DE/DX = 0.0 ! ! A24 A(9,8,29) 116.7513 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.6325 -DE/DX = 0.0 ! ! A26 A(8,9,145) 119.8963 -DE/DX = 0.0 ! ! A27 A(10,9,145) 118.8447 -DE/DX = 0.0 ! ! A28 A(9,10,11) 120.5565 -DE/DX = 0.0 ! ! A29 A(9,10,146) 118.9068 -DE/DX = 0.0 ! ! A30 A(11,10,146) 119.913 -DE/DX = 0.0 ! ! A31 A(10,11,12) 122.0959 -DE/DX = 0.0 ! ! A32 A(10,11,30) 116.6673 -DE/DX = 0.0 ! ! A33 A(12,11,30) 117.9773 -DE/DX = 0.0 ! ! A34 A(11,12,13) 121.9349 -DE/DX = 0.0 ! ! A35 A(11,12,33) 118.0643 -DE/DX = 0.0 ! ! A36 A(13,12,33) 116.6392 -DE/DX = 0.0 ! ! A37 A(12,13,14) 120.5234 -DE/DX = 0.0 ! ! A38 A(12,13,147) 119.9217 -DE/DX = 0.0 ! ! A39 A(14,13,147) 118.9272 -DE/DX = 0.0 ! ! A40 A(13,14,15) 120.5176 -DE/DX = 0.0 ! ! A41 A(13,14,148) 118.9525 -DE/DX = 0.0 ! ! A42 A(15,14,148) 119.8962 -DE/DX = 0.0 ! ! A43 A(14,15,16) 121.8976 -DE/DX = 0.0 ! ! A44 A(14,15,34) 116.6531 -DE/DX = 0.0 ! ! A45 A(16,15,34) 117.9811 -DE/DX = 0.0 ! ! A46 A(15,16,17) 121.9433 -DE/DX = 0.0 ! ! A47 A(15,16,37) 117.9438 -DE/DX = 0.0 ! ! A48 A(17,16,37) 116.6636 -DE/DX = 0.0 ! ! A49 A(16,17,18) 120.5333 -DE/DX = 0.0 ! ! A50 A(16,17,149) 119.9024 -DE/DX = 0.0 ! ! A51 A(18,17,149) 118.9455 -DE/DX = 0.0 ! ! A52 A(17,18,19) 120.541 -DE/DX = 0.0 ! ! A53 A(17,18,150) 118.9295 -DE/DX = 0.0 ! ! A54 A(19,18,150) 119.9082 -DE/DX = 0.0 ! ! A55 A(18,19,20) 121.9678 -DE/DX = 0.0 ! ! A56 A(18,19,38) 116.6617 -DE/DX = 0.0 ! ! A57 A(20,19,38) 118.044 -DE/DX = 0.0 ! ! A58 A(1,20,19) 122.0124 -DE/DX = 0.0 ! ! A59 A(1,20,21) 116.6544 -DE/DX = 0.0 ! ! A60 A(19,20,21) 118.0239 -DE/DX = 0.0 ! ! A61 A(20,21,22) 119.3775 -DE/DX = 0.0 ! ! A62 A(20,21,40) 119.857 -DE/DX = 0.0 ! ! A63 A(22,21,40) 118.1006 -DE/DX = 0.0 ! ! A64 A(3,22,21) 119.3902 -DE/DX = 0.0 ! ! A65 A(3,22,23) 119.7342 -DE/DX = 0.0 ! ! A66 A(21,22,23) 118.1569 -DE/DX = 0.0 ! ! A67 A(22,23,24) 118.5687 -DE/DX = 0.0 ! ! A68 A(22,23,42) 120.2757 -DE/DX = 0.0 ! ! A69 A(24,23,42) 118.2791 -DE/DX = 0.0 ! ! A70 A(23,24,25) 118.4447 -DE/DX = 0.0 ! ! A71 A(23,24,45) 119.0216 -DE/DX = 0.0 ! ! A72 A(25,24,45) 120.0143 -DE/DX = 0.0 ! ! A73 A(4,25,24) 119.7658 -DE/DX = 0.0 ! ! A74 A(4,25,26) 119.4796 -DE/DX = 0.0 ! ! A75 A(24,25,26) 117.9398 -DE/DX = 0.0 ! ! A76 A(7,26,25) 119.2422 -DE/DX = 0.0 ! ! A77 A(7,26,27) 119.9982 -DE/DX = 0.0 ! ! A78 A(25,26,27) 117.8432 -DE/DX = 0.0 ! ! A79 A(26,27,28) 117.9799 -DE/DX = 0.0 ! ! A80 A(26,27,46) 119.9621 -DE/DX = 0.0 ! ! A81 A(28,27,46) 119.3259 -DE/DX = 0.0 ! ! A82 A(27,28,29) 118.7546 -DE/DX = 0.0 ! ! A83 A(27,28,49) 118.6596 -DE/DX = 0.0 ! ! A84 A(29,28,49) 119.8432 -DE/DX = 0.0 ! ! A85 A(8,29,28) 119.837 -DE/DX = 0.0 ! ! A86 A(8,29,30) 119.3215 -DE/DX = 0.0 ! ! A87 A(28,29,30) 118.2571 -DE/DX = 0.0 ! ! A88 A(11,30,29) 119.41 -DE/DX = 0.0 ! ! A89 A(11,30,31) 119.723 -DE/DX = 0.0 ! ! A90 A(29,30,31) 118.2796 -DE/DX = 0.0 ! ! A91 A(30,31,32) 118.6571 -DE/DX = 0.0 ! ! A92 A(30,31,50) 119.7858 -DE/DX = 0.0 ! ! A93 A(32,31,50) 118.8492 -DE/DX = 0.0 ! ! A94 A(31,32,33) 118.3805 -DE/DX = 0.0 ! ! A95 A(31,32,53) 118.9291 -DE/DX = 0.0 ! ! A96 A(33,32,53) 119.8674 -DE/DX = 0.0 ! ! A97 A(12,33,32) 119.786 -DE/DX = 0.0 ! ! A98 A(12,33,34) 119.3503 -DE/DX = 0.0 ! ! A99 A(32,33,34) 118.0754 -DE/DX = 0.0 ! ! A100 A(15,34,33) 119.2572 -DE/DX = 0.0 ! ! A101 A(15,34,35) 119.7788 -DE/DX = 0.0 ! ! A102 A(33,34,35) 118.1117 -DE/DX = 0.0 ! ! A103 A(34,35,36) 118.3926 -DE/DX = 0.0 ! ! A104 A(34,35,54) 119.8667 -DE/DX = 0.0 ! ! A105 A(36,35,54) 118.8664 -DE/DX = 0.0 ! ! A106 A(35,36,37) 118.4854 -DE/DX = 0.0 ! ! A107 A(35,36,57) 118.8282 -DE/DX = 0.0 ! ! A108 A(37,36,57) 119.8423 -DE/DX = 0.0 ! ! A109 A(16,37,36) 119.7588 -DE/DX = 0.0 ! ! A110 A(16,37,38) 119.2662 -DE/DX = 0.0 ! ! A111 A(36,37,38) 118.1855 -DE/DX = 0.0 ! ! A112 A(19,38,37) 119.3734 -DE/DX = 0.0 ! ! A113 A(19,38,39) 119.8057 -DE/DX = 0.0 ! ! A114 A(37,38,39) 118.0733 -DE/DX = 0.0 ! ! A115 A(38,39,40) 118.5178 -DE/DX = 0.0 ! ! A116 A(38,39,58) 119.8108 -DE/DX = 0.0 ! ! A117 A(40,39,58) 118.942 -DE/DX = 0.0 ! ! A118 A(21,40,39) 118.5377 -DE/DX = 0.0 ! ! A119 A(21,40,41) 119.8911 -DE/DX = 0.0 ! ! A120 A(39,40,41) 118.8881 -DE/DX = 0.0 ! ! A121 A(40,41,42) 118.5751 -DE/DX = 0.0 ! ! A122 A(40,41,60) 119.4343 -DE/DX = 0.0 ! ! A123 A(42,41,60) 118.6779 -DE/DX = 0.0 ! ! A124 A(23,42,41) 118.1336 -DE/DX = 0.0 ! ! A125 A(23,42,43) 119.3937 -DE/DX = 0.0 ! ! A126 A(41,42,43) 119.2708 -DE/DX = 0.0 ! ! A127 A(42,43,44) 119.241 -DE/DX = 0.0 ! ! A128 A(42,43,62) 118.7352 -DE/DX = 0.0 ! ! A129 A(44,43,62) 119.3444 -DE/DX = 0.0 ! ! A130 A(43,44,45) 118.2003 -DE/DX = 0.0 ! ! A131 A(43,44,65) 121.8236 -DE/DX = 0.0 ! ! A132 A(43,44,163) 145.5745 -DE/DX = 0.0 ! ! A133 A(45,44,65) 118.3677 -DE/DX = 0.0 ! ! A134 A(24,45,44) 119.8027 -DE/DX = 0.0 ! ! A135 A(24,45,46) 117.6511 -DE/DX = 0.0 ! ! A136 A(24,45,163) 129.1582 -DE/DX = 0.0 ! ! A137 A(44,45,46) 118.449 -DE/DX = 0.0 ! ! A138 A(46,45,163) 88.6695 -DE/DX = 0.0 ! ! A139 A(27,46,45) 118.1361 -DE/DX = 0.0 ! ! A140 A(27,46,47) 119.6326 -DE/DX = 0.0 ! ! A141 A(45,46,47) 117.7159 -DE/DX = 0.0 ! ! A142 A(46,47,48) 118.6201 -DE/DX = 0.0 ! ! A143 A(46,47,66) 120.034 -DE/DX = 0.0 ! ! A144 A(46,47,166) 83.9866 -DE/DX = 0.0 ! ! A145 A(48,47,66) 119.2174 -DE/DX = 0.0 ! ! A146 A(48,47,166) 126.022 -DE/DX = 0.0 ! ! A147 A(47,48,49) 119.1922 -DE/DX = 0.0 ! ! A148 A(47,48,69) 118.6471 -DE/DX = 0.0 ! ! A149 A(49,48,69) 119.3223 -DE/DX = 0.0 ! ! A150 A(28,49,48) 119.4153 -DE/DX = 0.0 ! ! A151 A(28,49,50) 118.6438 -DE/DX = 0.0 ! ! A152 A(48,49,50) 118.7898 -DE/DX = 0.0 ! ! A153 A(31,50,49) 118.3377 -DE/DX = 0.0 ! ! A154 A(31,50,51) 119.4448 -DE/DX = 0.0 ! ! A155 A(49,50,51) 118.7765 -DE/DX = 0.0 ! ! A156 A(50,51,52) 118.8388 -DE/DX = 0.0 ! ! A157 A(50,51,70) 119.3074 -DE/DX = 0.0 ! ! A158 A(52,51,70) 118.5275 -DE/DX = 0.0 ! ! A159 A(51,52,53) 118.5713 -DE/DX = 0.0 ! ! A160 A(51,52,73) 118.399 -DE/DX = 0.0 ! ! A161 A(53,52,73) 119.4975 -DE/DX = 0.0 ! ! A162 A(32,53,52) 119.4152 -DE/DX = 0.0 ! ! A163 A(32,53,54) 118.3318 -DE/DX = 0.0 ! ! A164 A(52,53,54) 118.6353 -DE/DX = 0.0 ! ! A165 A(35,54,53) 118.1599 -DE/DX = 0.0 ! ! A166 A(35,54,55) 119.4592 -DE/DX = 0.0 ! ! A167 A(53,54,55) 118.6699 -DE/DX = 0.0 ! ! A168 A(54,55,56) 118.588 -DE/DX = 0.0 ! ! A169 A(54,55,74) 119.4569 -DE/DX = 0.0 ! ! A170 A(56,55,74) 118.3823 -DE/DX = 0.0 ! ! A171 A(55,56,57) 118.6861 -DE/DX = 0.0 ! ! A172 A(55,56,77) 118.382 -DE/DX = 0.0 ! ! A173 A(57,56,77) 119.3685 -DE/DX = 0.0 ! ! A174 A(36,57,56) 119.4562 -DE/DX = 0.0 ! ! A175 A(36,57,58) 118.1575 -DE/DX = 0.0 ! ! A176 A(56,57,58) 118.7411 -DE/DX = 0.0 ! ! A177 A(39,58,57) 118.4436 -DE/DX = 0.0 ! ! A178 A(39,58,59) 119.366 -DE/DX = 0.0 ! ! A179 A(57,58,59) 118.6286 -DE/DX = 0.0 ! ! A180 A(58,59,60) 118.7357 -DE/DX = 0.0 ! ! A181 A(58,59,78) 119.3661 -DE/DX = 0.0 ! ! A182 A(60,59,78) 118.5372 -DE/DX = 0.0 ! ! A183 A(41,60,59) 118.851 -DE/DX = 0.0 ! ! A184 A(41,60,61) 119.265 -DE/DX = 0.0 ! ! A185 A(59,60,61) 118.6596 -DE/DX = 0.0 ! ! A186 A(60,61,62) 119.3477 -DE/DX = 0.0 ! ! A187 A(60,61,80) 118.9421 -DE/DX = 0.0 ! ! A188 A(62,61,80) 119.3583 -DE/DX = 0.0 ! ! A189 A(43,62,61) 118.8964 -DE/DX = 0.0 ! ! A190 A(43,62,63) 119.4848 -DE/DX = 0.0 ! ! A191 A(61,62,63) 118.9031 -DE/DX = 0.0 ! ! A192 A(62,63,64) 119.3931 -DE/DX = 0.0 ! ! A193 A(62,63,82) 118.694 -DE/DX = 0.0 ! ! A194 A(64,63,82) 119.2998 -DE/DX = 0.0 ! ! A195 A(63,64,65) 121.8923 -DE/DX = 0.0 ! ! A196 A(63,64,85) 118.2154 -DE/DX = 0.0 ! ! A197 A(65,64,85) 118.2058 -DE/DX = 0.0 ! ! A198 A(44,65,64) 115.0188 -DE/DX = 0.0 ! ! A199 A(44,65,66) 112.1728 -DE/DX = 0.0 ! ! A200 A(44,65,161) 101.8155 -DE/DX = 0.0 ! ! A201 A(44,65,164) 87.9708 -DE/DX = 0.0 ! ! A202 A(64,65,66) 112.5884 -DE/DX = 0.0 ! ! A203 A(64,65,161) 105.6559 -DE/DX = 0.0 ! ! A204 A(64,65,163) 133.3706 -DE/DX = 0.0 ! ! A205 A(64,65,164) 91.1398 -DE/DX = 0.0 ! ! A206 A(66,65,161) 108.5971 -DE/DX = 0.0 ! ! A207 A(66,65,163) 95.7147 -DE/DX = 0.0 ! ! A208 A(66,65,164) 135.6452 -DE/DX = 0.0 ! ! A209 A(163,65,164) 45.4214 -DE/DX = 0.0 ! ! A210 A(47,66,65) 119.3348 -DE/DX = 0.0 ! ! A211 A(47,66,67) 119.6542 -DE/DX = 0.0 ! ! A212 A(65,66,67) 119.0588 -DE/DX = 0.0 ! ! A213 A(65,66,166) 96.3471 -DE/DX = 0.0 ! ! A214 A(67,66,166) 111.9811 -DE/DX = 0.0 ! ! A215 A(66,67,68) 119.2025 -DE/DX = 0.0 ! ! A216 A(66,67,86) 119.9728 -DE/DX = 0.0 ! ! A217 A(68,67,86) 118.6493 -DE/DX = 0.0 ! ! A218 A(67,68,69) 118.6736 -DE/DX = 0.0 ! ! A219 A(67,68,89) 119.1881 -DE/DX = 0.0 ! ! A220 A(69,68,89) 119.2565 -DE/DX = 0.0 ! ! A221 A(48,69,68) 119.4393 -DE/DX = 0.0 ! ! A222 A(48,69,70) 118.9412 -DE/DX = 0.0 ! ! A223 A(68,69,70) 119.0615 -DE/DX = 0.0 ! ! A224 A(51,70,69) 118.8227 -DE/DX = 0.0 ! ! A225 A(51,70,71) 119.5239 -DE/DX = 0.0 ! ! A226 A(69,70,71) 118.7743 -DE/DX = 0.0 ! ! A227 A(70,71,72) 118.5101 -DE/DX = 0.0 ! ! A228 A(70,71,90) 119.2813 -DE/DX = 0.0 ! ! A229 A(72,71,90) 118.8627 -DE/DX = 0.0 ! ! A230 A(71,72,73) 118.4184 -DE/DX = 0.0 ! ! A231 A(71,72,93) 118.5531 -DE/DX = 0.0 ! ! A232 A(73,72,93) 119.485 -DE/DX = 0.0 ! ! A233 A(52,73,72) 119.4359 -DE/DX = 0.0 ! ! A234 A(52,73,74) 118.7503 -DE/DX = 0.0 ! ! A235 A(72,73,74) 118.7653 -DE/DX = 0.0 ! ! A236 A(55,74,73) 118.6534 -DE/DX = 0.0 ! ! A237 A(55,74,75) 119.5704 -DE/DX = 0.0 ! ! A238 A(73,74,75) 118.6562 -DE/DX = 0.0 ! ! A239 A(74,75,76) 118.3966 -DE/DX = 0.0 ! ! A240 A(74,75,94) 119.4425 -DE/DX = 0.0 ! ! A241 A(76,75,94) 118.5794 -DE/DX = 0.0 ! ! A242 A(75,76,77) 118.3722 -DE/DX = 0.0 ! ! A243 A(75,76,97) 118.6843 -DE/DX = 0.0 ! ! A244 A(77,76,97) 119.3618 -DE/DX = 0.0 ! ! A245 A(56,77,76) 119.5806 -DE/DX = 0.0 ! ! A246 A(56,77,78) 118.6683 -DE/DX = 0.0 ! ! A247 A(76,77,78) 118.6777 -DE/DX = 0.0 ! ! A248 A(59,78,77) 118.8746 -DE/DX = 0.0 ! ! A249 A(59,78,79) 119.3004 -DE/DX = 0.0 ! ! A250 A(77,78,79) 118.8762 -DE/DX = 0.0 ! ! A251 A(78,79,80) 118.5499 -DE/DX = 0.0 ! ! A252 A(78,79,98) 119.3544 -DE/DX = 0.0 ! ! A253 A(80,79,98) 118.738 -DE/DX = 0.0 ! ! A254 A(61,80,79) 118.6508 -DE/DX = 0.0 ! ! A255 A(61,80,81) 119.2415 -DE/DX = 0.0 ! ! A256 A(79,80,81) 118.8448 -DE/DX = 0.0 ! ! A257 A(80,81,82) 118.6994 -DE/DX = 0.0 ! ! A258 A(80,81,100) 119.4337 -DE/DX = 0.0 ! ! A259 A(82,81,100) 118.5716 -DE/DX = 0.0 ! ! A260 A(63,82,81) 119.2894 -DE/DX = 0.0 ! ! A261 A(63,82,83) 119.3274 -DE/DX = 0.0 ! ! A262 A(81,82,83) 118.1212 -DE/DX = 0.0 ! ! A263 A(82,83,84) 118.3146 -DE/DX = 0.0 ! ! A264 A(82,83,102) 120.2779 -DE/DX = 0.0 ! ! A265 A(84,83,102) 118.5886 -DE/DX = 0.0 ! ! A266 A(83,84,85) 119.0531 -DE/DX = 0.0 ! ! A267 A(83,84,105) 118.496 -DE/DX = 0.0 ! ! A268 A(85,84,105) 120.0141 -DE/DX = 0.0 ! ! A269 A(64,85,84) 119.7595 -DE/DX = 0.0 ! ! A270 A(64,85,86) 118.4683 -DE/DX = 0.0 ! ! A271 A(84,85,86) 117.835 -DE/DX = 0.0 ! ! A272 A(67,86,85) 117.7987 -DE/DX = 0.0 ! ! A273 A(67,86,87) 119.554 -DE/DX = 0.0 ! ! A274 A(85,86,87) 117.8975 -DE/DX = 0.0 ! ! A275 A(86,87,88) 119.3723 -DE/DX = 0.0 ! ! A276 A(86,87,106) 119.957 -DE/DX = 0.0 ! ! A277 A(88,87,106) 117.928 -DE/DX = 0.0 ! ! A278 A(87,88,89) 118.6861 -DE/DX = 0.0 ! ! A279 A(87,88,109) 118.8062 -DE/DX = 0.0 ! ! A280 A(89,88,109) 119.7843 -DE/DX = 0.0 ! ! A281 A(68,89,88) 119.4123 -DE/DX = 0.0 ! ! A282 A(68,89,90) 118.7985 -DE/DX = 0.0 ! ! A283 A(88,89,90) 118.6335 -DE/DX = 0.0 ! ! A284 A(71,90,89) 118.857 -DE/DX = 0.0 ! ! A285 A(71,90,91) 119.3956 -DE/DX = 0.0 ! ! A286 A(89,90,91) 118.3685 -DE/DX = 0.0 ! ! A287 A(90,91,92) 118.8463 -DE/DX = 0.0 ! ! A288 A(90,91,110) 119.7775 -DE/DX = 0.0 ! ! A289 A(92,91,110) 118.6878 -DE/DX = 0.0 ! ! A290 A(91,92,93) 118.9493 -DE/DX = 0.0 ! ! A291 A(91,92,113) 118.39 -DE/DX = 0.0 ! ! A292 A(93,92,113) 119.8557 -DE/DX = 0.0 ! ! A293 A(72,93,92) 119.4043 -DE/DX = 0.0 ! ! A294 A(72,93,94) 118.6545 -DE/DX = 0.0 ! ! A295 A(92,93,94) 118.3396 -DE/DX = 0.0 ! ! A296 A(75,94,93) 118.685 -DE/DX = 0.0 ! ! A297 A(75,94,95) 119.4606 -DE/DX = 0.0 ! ! A298 A(93,94,95) 118.1619 -DE/DX = 0.0 ! ! A299 A(94,95,96) 118.8639 -DE/DX = 0.0 ! ! A300 A(94,95,114) 119.8639 -DE/DX = 0.0 ! ! A301 A(96,95,114) 118.4041 -DE/DX = 0.0 ! ! A302 A(95,96,97) 118.8233 -DE/DX = 0.0 ! ! A303 A(95,96,117) 118.4925 -DE/DX = 0.0 ! ! A304 A(97,96,117) 119.8415 -DE/DX = 0.0 ! ! A305 A(76,97,96) 119.4554 -DE/DX = 0.0 ! ! A306 A(76,97,98) 118.7515 -DE/DX = 0.0 ! ! A307 A(96,97,98) 118.1548 -DE/DX = 0.0 ! ! A308 A(79,98,97) 118.6309 -DE/DX = 0.0 ! ! A309 A(79,98,99) 119.358 -DE/DX = 0.0 ! ! A310 A(97,98,99) 118.4302 -DE/DX = 0.0 ! ! A311 A(98,99,100) 118.945 -DE/DX = 0.0 ! ! A312 A(98,99,118) 119.8124 -DE/DX = 0.0 ! ! A313 A(100,99,118) 118.5 -DE/DX = 0.0 ! ! A314 A(81,100,99) 118.8751 -DE/DX = 0.0 ! ! A315 A(81,100,101) 119.8904 -DE/DX = 0.0 ! ! A316 A(99,100,101) 118.5352 -DE/DX = 0.0 ! ! A317 A(100,101,102) 118.1029 -DE/DX = 0.0 ! ! A318 A(100,101,120) 119.8597 -DE/DX = 0.0 ! ! A319 A(102,101,120) 119.3672 -DE/DX = 0.0 ! ! A320 A(83,102,101) 118.1426 -DE/DX = 0.0 ! ! A321 A(83,102,103) 119.7258 -DE/DX = 0.0 ! ! A322 A(101,102,103) 119.4264 -DE/DX = 0.0 ! ! A323 A(102,103,104) 117.9411 -DE/DX = 0.0 ! ! A324 A(102,103,122) 116.6594 -DE/DX = 0.0 ! ! A325 A(104,103,122) 122.013 -DE/DX = 0.0 ! ! A326 A(103,104,105) 118.0125 -DE/DX = 0.0 ! ! A327 A(103,104,123) 121.9546 -DE/DX = 0.0 ! ! A328 A(105,104,123) 116.583 -DE/DX = 0.0 ! ! A329 A(84,105,104) 119.7884 -DE/DX = 0.0 ! ! A330 A(84,105,106) 117.8499 -DE/DX = 0.0 ! ! A331 A(104,105,106) 119.5409 -DE/DX = 0.0 ! ! A332 A(87,106,105) 117.8701 -DE/DX = 0.0 ! ! A333 A(87,106,107) 120.0069 -DE/DX = 0.0 ! ! A334 A(105,106,107) 119.1341 -DE/DX = 0.0 ! ! A335 A(106,107,108) 118.0712 -DE/DX = 0.0 ! ! A336 A(106,107,124) 116.6721 -DE/DX = 0.0 ! ! A337 A(108,107,124) 121.7342 -DE/DX = 0.0 ! ! A338 A(107,108,109) 117.8257 -DE/DX = 0.0 ! ! A339 A(107,108,125) 121.9683 -DE/DX = 0.0 ! ! A340 A(109,108,125) 116.7473 -DE/DX = 0.0 ! ! A341 A(88,109,108) 119.8227 -DE/DX = 0.0 ! ! A342 A(88,109,110) 118.2772 -DE/DX = 0.0 ! ! A343 A(108,109,110) 119.2892 -DE/DX = 0.0 ! ! A344 A(91,110,109) 118.2849 -DE/DX = 0.0 ! ! A345 A(91,110,111) 119.7129 -DE/DX = 0.0 ! ! A346 A(109,110,111) 119.4171 -DE/DX = 0.0 ! ! A347 A(110,111,112) 117.9859 -DE/DX = 0.0 ! ! A348 A(110,111,126) 116.6594 -DE/DX = 0.0 ! ! A349 A(112,111,126) 122.1253 -DE/DX = 0.0 ! ! A350 A(111,112,113) 118.0869 -DE/DX = 0.0 ! ! A351 A(111,112,127) 121.9454 -DE/DX = 0.0 ! ! A352 A(113,112,127) 116.6318 -DE/DX = 0.0 ! ! A353 A(92,113,112) 119.7775 -DE/DX = 0.0 ! ! A354 A(92,113,114) 118.0657 -DE/DX = 0.0 ! ! A355 A(112,113,114) 119.3586 -DE/DX = 0.0 ! ! A356 A(95,114,113) 118.1235 -DE/DX = 0.0 ! ! A357 A(95,114,115) 119.769 -DE/DX = 0.0 ! ! A358 A(113,114,115) 119.2565 -DE/DX = 0.0 ! ! A359 A(114,115,116) 118.0026 -DE/DX = 0.0 ! ! A360 A(114,115,128) 116.6593 -DE/DX = 0.0 ! ! A361 A(116,115,128) 121.895 -DE/DX = 0.0 ! ! A362 A(115,116,117) 117.9498 -DE/DX = 0.0 ! ! A363 A(115,116,129) 121.9583 -DE/DX = 0.0 ! ! A364 A(117,116,129) 116.6568 -DE/DX = 0.0 ! ! A365 A(96,117,116) 119.7503 -DE/DX = 0.0 ! ! A366 A(96,117,118) 118.1828 -DE/DX = 0.0 ! ! A367 A(116,117,118) 119.2622 -DE/DX = 0.0 ! ! A368 A(99,118,117) 118.0583 -DE/DX = 0.0 ! ! A369 A(99,118,119) 119.8157 -DE/DX = 0.0 ! ! A370 A(117,118,119) 119.3371 -DE/DX = 0.0 ! ! A371 A(118,119,120) 118.0519 -DE/DX = 0.0 ! ! A372 A(118,119,130) 116.6578 -DE/DX = 0.0 ! ! A373 A(120,119,130) 121.9601 -DE/DX = 0.0 ! ! A374 A(101,120,119) 118.0042 -DE/DX = 0.0 ! ! A375 A(101,120,121) 116.6424 -DE/DX = 0.0 ! ! A376 A(119,120,121) 122.0285 -DE/DX = 0.0 ! ! A377 A(120,121,122) 120.5727 -DE/DX = 0.0 ! ! A378 A(120,121,132) 119.9197 -DE/DX = 0.0 ! ! A379 A(122,121,132) 118.8825 -DE/DX = 0.0 ! ! A380 A(103,122,121) 120.5787 -DE/DX = 0.0 ! ! A381 A(103,122,131) 119.9027 -DE/DX = 0.0 ! ! A382 A(121,122,131) 118.9001 -DE/DX = 0.0 ! ! A383 A(104,123,124) 120.4642 -DE/DX = 0.0 ! ! A384 A(104,123,133) 119.9651 -DE/DX = 0.0 ! ! A385 A(124,123,133) 118.9289 -DE/DX = 0.0 ! ! A386 A(107,124,123) 120.5449 -DE/DX = 0.0 ! ! A387 A(107,124,134) 119.8787 -DE/DX = 0.0 ! ! A388 A(123,124,134) 118.9132 -DE/DX = 0.0 ! ! A389 A(108,125,126) 120.6188 -DE/DX = 0.0 ! ! A390 A(108,125,135) 119.8874 -DE/DX = 0.0 ! ! A391 A(126,125,135) 118.8715 -DE/DX = 0.0 ! ! A392 A(111,126,125) 120.5505 -DE/DX = 0.0 ! ! A393 A(111,126,136) 119.9176 -DE/DX = 0.0 ! ! A394 A(125,126,136) 118.9302 -DE/DX = 0.0 ! ! A395 A(112,127,128) 120.5244 -DE/DX = 0.0 ! ! A396 A(112,127,137) 119.9124 -DE/DX = 0.0 ! ! A397 A(128,127,137) 118.9311 -DE/DX = 0.0 ! ! A398 A(115,128,127) 120.5259 -DE/DX = 0.0 ! ! A399 A(115,128,138) 119.8902 -DE/DX = 0.0 ! ! A400 A(127,128,138) 118.95 -DE/DX = 0.0 ! ! A401 A(116,129,130) 120.5088 -DE/DX = 0.0 ! ! A402 A(116,129,139) 119.9195 -DE/DX = 0.0 ! ! A403 A(130,129,139) 118.9529 -DE/DX = 0.0 ! ! A404 A(119,130,129) 120.5251 -DE/DX = 0.0 ! ! A405 A(119,130,140) 119.9031 -DE/DX = 0.0 ! ! A406 A(129,130,140) 118.9444 -DE/DX = 0.0 ! ! A407 A(152,151,156) 118.4331 -DE/DX = 0.0 ! ! A408 A(152,151,161) 121.107 -DE/DX = 0.0 ! ! A409 A(156,151,161) 120.2597 -DE/DX = 0.0 ! ! A410 A(151,152,153) 117.5055 -DE/DX = 0.0 ! ! A411 A(151,152,162) 122.5294 -DE/DX = 0.0 ! ! A412 A(153,152,162) 119.9182 -DE/DX = 0.0 ! ! A413 A(152,153,154) 121.6602 -DE/DX = 0.0 ! ! A414 A(152,153,157) 117.8487 -DE/DX = 0.0 ! ! A415 A(154,153,157) 120.4723 -DE/DX = 0.0 ! ! A416 A(153,154,155) 120.2932 -DE/DX = 0.0 ! ! A417 A(153,154,158) 120.1383 -DE/DX = 0.0 ! ! A418 A(155,154,158) 119.5683 -DE/DX = 0.0 ! ! A419 A(154,155,156) 120.0813 -DE/DX = 0.0 ! ! A420 A(154,155,159) 119.7325 -DE/DX = 0.0 ! ! A421 A(156,155,159) 120.1788 -DE/DX = 0.0 ! ! A422 A(151,156,155) 121.896 -DE/DX = 0.0 ! ! A423 A(151,156,160) 118.2008 -DE/DX = 0.0 ! ! A424 A(155,156,160) 119.8996 -DE/DX = 0.0 ! ! A425 A(65,161,151) 113.6619 -DE/DX = 0.0 ! ! A426 A(151,161,163) 116.8068 -DE/DX = 0.0 ! ! A427 A(151,161,164) 114.9594 -DE/DX = 0.0 ! ! A428 A(163,161,164) 111.4675 -DE/DX = 0.0 ! ! A429 A(152,162,165) 120.2486 -DE/DX = 0.0 ! ! A430 A(152,162,166) 123.3695 -DE/DX = 0.0 ! ! A431 A(165,162,166) 116.2188 -DE/DX = 0.0 ! ! A432 A(44,163,161) 79.4916 -DE/DX = 0.0 ! ! A433 A(45,163,65) 59.2037 -DE/DX = 0.0 ! ! A434 A(45,163,161) 110.0513 -DE/DX = 0.0 ! ! A435 A(47,166,162) 112.1488 -DE/DX = 0.0 ! ! A436 A(66,166,162) 91.7238 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 0.0996 -DE/DX = 0.0 ! ! D2 D(20,1,2,142) -170.8258 -DE/DX = 0.0 ! ! D3 D(141,1,2,3) 170.9636 -DE/DX = 0.0 ! ! D4 D(141,1,2,142) 0.0382 -DE/DX = 0.0 ! ! D5 D(2,1,20,19) 138.1575 -DE/DX = 0.0 ! ! D6 D(2,1,20,21) -20.8764 -DE/DX = 0.0 ! ! D7 D(141,1,20,19) -32.6141 -DE/DX = 0.0 ! ! D8 D(141,1,20,21) 168.352 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -137.6832 -DE/DX = 0.0 ! ! D10 D(1,2,3,22) 20.872 -DE/DX = 0.0 ! ! D11 D(142,2,3,4) 33.1516 -DE/DX = 0.0 ! ! D12 D(142,2,3,22) -168.2931 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.4417 -DE/DX = 0.0 ! ! D14 D(2,3,4,25) 158.6709 -DE/DX = 0.0 ! ! D15 D(22,3,4,5) -157.8617 -DE/DX = 0.0 ! ! D16 D(22,3,4,25) 0.3675 -DE/DX = 0.0 ! ! D17 D(2,3,22,21) -20.7839 -DE/DX = 0.0 ! ! D18 D(2,3,22,23) 178.2323 -DE/DX = 0.0 ! ! D19 D(4,3,22,21) 138.6626 -DE/DX = 0.0 ! ! D20 D(4,3,22,23) -22.3212 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 137.3319 -DE/DX = 0.0 ! ! D22 D(3,4,5,143) -33.34 -DE/DX = 0.0 ! ! D23 D(25,4,5,6) -21.1879 -DE/DX = 0.0 ! ! D24 D(25,4,5,143) 168.1403 -DE/DX = 0.0 ! ! D25 D(3,4,25,24) 22.1351 -DE/DX = 0.0 ! ! D26 D(3,4,25,26) -138.4847 -DE/DX = 0.0 ! ! D27 D(5,4,25,24) -178.4672 -DE/DX = 0.0 ! ! D28 D(5,4,25,26) 20.913 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0213 -DE/DX = 0.0 ! ! D30 D(4,5,6,144) -170.6959 -DE/DX = 0.0 ! ! D31 D(143,5,6,7) 170.7468 -DE/DX = 0.0 ! ! D32 D(143,5,6,144) 0.0723 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -137.1507 -DE/DX = 0.0 ! ! D34 D(5,6,7,26) 21.3092 -DE/DX = 0.0 ! ! D35 D(144,6,7,8) 33.4297 -DE/DX = 0.0 ! ! D36 D(144,6,7,26) -168.1105 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) -0.658 -DE/DX = 0.0 ! ! D38 D(6,7,8,29) 157.6191 -DE/DX = 0.0 ! ! D39 D(26,7,8,9) -158.8235 -DE/DX = 0.0 ! ! D40 D(26,7,8,29) -0.5463 -DE/DX = 0.0 ! ! D41 D(6,7,26,25) -21.0648 -DE/DX = 0.0 ! ! D42 D(6,7,26,27) 178.67 -DE/DX = 0.0 ! ! D43 D(8,7,26,25) 138.2218 -DE/DX = 0.0 ! ! D44 D(8,7,26,27) -22.0435 -DE/DX = 0.0 ! ! D45 D(7,8,9,10) 137.7915 -DE/DX = 0.0 ! ! D46 D(7,8,9,145) -33.0307 -DE/DX = 0.0 ! ! D47 D(29,8,9,10) -20.7063 -DE/DX = 0.0 ! ! D48 D(29,8,9,145) 168.4715 -DE/DX = 0.0 ! ! D49 D(7,8,29,28) 22.3338 -DE/DX = 0.0 ! ! D50 D(7,8,29,30) -139.1295 -DE/DX = 0.0 ! ! D51 D(9,8,29,28) -178.2584 -DE/DX = 0.0 ! ! D52 D(9,8,29,30) 20.2783 -DE/DX = 0.0 ! ! D53 D(8,9,10,11) 0.033 -DE/DX = 0.0 ! ! D54 D(8,9,10,146) -170.9067 -DE/DX = 0.0 ! ! D55 D(145,9,10,11) 170.9503 -DE/DX = 0.0 ! ! D56 D(145,9,10,146) 0.0106 -DE/DX = 0.0 ! ! D57 D(9,10,11,12) -138.4155 -DE/DX = 0.0 ! ! D58 D(9,10,11,30) 20.7601 -DE/DX = 0.0 ! ! D59 D(146,10,11,12) 32.4333 -DE/DX = 0.0 ! ! D60 D(146,10,11,30) -168.3911 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) 0.5811 -DE/DX = 0.0 ! ! D62 D(10,11,12,33) 159.1786 -DE/DX = 0.0 ! ! D63 D(30,11,12,13) -158.3353 -DE/DX = 0.0 ! ! D64 D(30,11,12,33) 0.2622 -DE/DX = 0.0 ! ! D65 D(10,11,30,29) -20.6555 -DE/DX = 0.0 ! ! D66 D(10,11,30,31) 177.8868 -DE/DX = 0.0 ! ! D67 D(12,11,30,29) 139.4052 -DE/DX = 0.0 ! ! D68 D(12,11,30,31) -22.0525 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) 137.6065 -DE/DX = 0.0 ! ! D70 D(11,12,13,147) -33.2151 -DE/DX = 0.0 ! ! D71 D(33,12,13,14) -21.2778 -DE/DX = 0.0 ! ! D72 D(33,12,13,147) 167.9006 -DE/DX = 0.0 ! ! D73 D(11,12,33,32) 21.9371 -DE/DX = 0.0 ! ! D74 D(11,12,33,34) -138.7973 -DE/DX = 0.0 ! ! D75 D(13,12,33,32) -178.3341 -DE/DX = 0.0 ! ! D76 D(13,12,33,34) 20.9314 -DE/DX = 0.0 ! ! D77 D(12,13,14,15) -0.0076 -DE/DX = 0.0 ! ! D78 D(12,13,14,148) -170.8739 -DE/DX = 0.0 ! ! D79 D(147,13,14,15) 170.9041 -DE/DX = 0.0 ! ! D80 D(147,13,14,148) 0.0379 -DE/DX = 0.0 ! ! D81 D(13,14,15,16) -137.16 -DE/DX = 0.0 ! ! D82 D(13,14,15,34) 21.3884 -DE/DX = 0.0 ! ! D83 D(148,14,15,16) 33.6202 -DE/DX = 0.0 ! ! D84 D(148,14,15,34) -167.8314 -DE/DX = 0.0 ! ! D85 D(14,15,16,17) -0.1901 -DE/DX = 0.0 ! ! D86 D(14,15,16,37) 158.1452 -DE/DX = 0.0 ! ! D87 D(34,15,16,17) -158.4671 -DE/DX = 0.0 ! ! D88 D(34,15,16,37) -0.1318 -DE/DX = 0.0 ! ! D89 D(14,15,34,33) -21.1916 -DE/DX = 0.0 ! ! D90 D(14,15,34,35) 178.28 -DE/DX = 0.0 ! ! D91 D(16,15,34,33) 138.2238 -DE/DX = 0.0 ! ! D92 D(16,15,34,35) -22.3046 -DE/DX = 0.0 ! ! D93 D(15,16,17,18) 137.3653 -DE/DX = 0.0 ! ! D94 D(15,16,17,149) -33.5225 -DE/DX = 0.0 ! ! D95 D(37,16,17,18) -21.2308 -DE/DX = 0.0 ! ! D96 D(37,16,17,149) 167.8814 -DE/DX = 0.0 ! ! D97 D(15,16,37,36) 22.4233 -DE/DX = 0.0 ! ! D98 D(15,16,37,38) -138.3279 -DE/DX = 0.0 ! ! D99 D(17,16,37,36) -178.0976 -DE/DX = 0.0 ! ! D100 D(17,16,37,38) 21.1512 -DE/DX = 0.0 ! ! D101 D(16,17,18,19) -0.057 -DE/DX = 0.0 ! ! D102 D(16,17,18,150) -171.0133 -DE/DX = 0.0 ! ! D103 D(149,17,18,19) 170.9169 -DE/DX = 0.0 ! ! D104 D(149,17,18,150) -0.0393 -DE/DX = 0.0 ! ! D105 D(17,18,19,20) -137.8455 -DE/DX = 0.0 ! ! D106 D(17,18,19,38) 21.1407 -DE/DX = 0.0 ! ! D107 D(150,18,19,20) 33.0225 -DE/DX = 0.0 ! ! D108 D(150,18,19,38) -167.9913 -DE/DX = 0.0 ! ! D109 D(18,19,20,1) -0.2161 -DE/DX = 0.0 ! ! D110 D(18,19,20,21) 158.5446 -DE/DX = 0.0 ! ! D111 D(38,19,20,1) -158.9256 -DE/DX = 0.0 ! ! D112 D(38,19,20,21) -0.165 -DE/DX = 0.0 ! ! D113 D(18,19,38,37) -20.6807 -DE/DX = 0.0 ! ! D114 D(18,19,38,39) 178.4486 -DE/DX = 0.0 ! ! D115 D(20,19,38,37) 139.157 -DE/DX = 0.0 ! ! D116 D(20,19,38,39) -21.7137 -DE/DX = 0.0 ! ! D117 D(1,20,21,22) 20.4463 -DE/DX = 0.0 ! ! D118 D(1,20,21,40) -178.3973 -DE/DX = 0.0 ! ! D119 D(19,20,21,22) -139.4511 -DE/DX = 0.0 ! ! D120 D(19,20,21,40) 21.7053 -DE/DX = 0.0 ! ! D121 D(20,21,22,3) 0.2554 -DE/DX = 0.0 ! ! D122 D(20,21,22,23) 161.5372 -DE/DX = 0.0 ! ! D123 D(40,21,22,3) -161.23 -DE/DX = 0.0 ! ! D124 D(40,21,22,23) 0.0519 -DE/DX = 0.0 ! ! D125 D(20,21,40,39) -21.443 -DE/DX = 0.0 ! ! D126 D(20,21,40,41) 177.3158 -DE/DX = 0.0 ! ! D127 D(22,21,40,39) 139.9508 -DE/DX = 0.0 ! ! D128 D(22,21,40,41) -21.2903 -DE/DX = 0.0 ! ! D129 D(3,22,23,24) 21.9299 -DE/DX = 0.0 ! ! D130 D(3,22,23,42) -177.591 -DE/DX = 0.0 ! ! D131 D(21,22,23,24) -139.2857 -DE/DX = 0.0 ! ! D132 D(21,22,23,42) 21.1933 -DE/DX = 0.0 ! ! D133 D(22,23,24,25) 0.6704 -DE/DX = 0.0 ! ! D134 D(22,23,24,45) 162.6826 -DE/DX = 0.0 ! ! D135 D(42,23,24,25) -160.2012 -DE/DX = 0.0 ! ! D136 D(42,23,24,45) 1.811 -DE/DX = 0.0 ! ! D137 D(22,23,42,41) -21.0157 -DE/DX = 0.0 ! ! D138 D(22,23,42,43) 179.3354 -DE/DX = 0.0 ! ! D139 D(24,23,42,41) 139.5188 -DE/DX = 0.0 ! ! D140 D(24,23,42,43) -20.1301 -DE/DX = 0.0 ! ! D141 D(23,24,25,4) -22.7694 -DE/DX = 0.0 ! ! D142 D(23,24,25,26) 138.1447 -DE/DX = 0.0 ! ! D143 D(45,24,25,4) 175.4019 -DE/DX = 0.0 ! ! D144 D(45,24,25,26) -23.684 -DE/DX = 0.0 ! ! D145 D(23,24,45,44) 19.4218 -DE/DX = 0.0 ! ! D146 D(23,24,45,46) -137.4829 -DE/DX = 0.0 ! ! D147 D(23,24,45,163) 109.3846 -DE/DX = 0.0 ! ! D148 D(25,24,45,44) -178.8536 -DE/DX = 0.0 ! ! D149 D(25,24,45,46) 24.2417 -DE/DX = 0.0 ! ! D150 D(25,24,45,163) -88.8908 -DE/DX = 0.0 ! ! D151 D(4,25,26,7) 0.0945 -DE/DX = 0.0 ! ! D152 D(4,25,26,27) 160.782 -DE/DX = 0.0 ! ! D153 D(24,25,26,7) -160.8758 -DE/DX = 0.0 ! ! D154 D(24,25,26,27) -0.1883 -DE/DX = 0.0 ! ! D155 D(7,26,27,28) 22.8182 -DE/DX = 0.0 ! ! D156 D(7,26,27,46) -176.0241 -DE/DX = 0.0 ! ! D157 D(25,26,27,28) -137.718 -DE/DX = 0.0 ! ! D158 D(25,26,27,46) 23.4397 -DE/DX = 0.0 ! ! D159 D(26,27,28,29) -0.87 -DE/DX = 0.0 ! ! D160 D(26,27,28,49) 160.3548 -DE/DX = 0.0 ! ! D161 D(46,27,28,29) -162.1508 -DE/DX = 0.0 ! ! D162 D(46,27,28,49) -0.926 -DE/DX = 0.0 ! ! D163 D(26,27,46,45) -22.8805 -DE/DX = 0.0 ! ! D164 D(26,27,46,47) -178.5187 -DE/DX = 0.0 ! ! D165 D(28,27,46,45) 138.0243 -DE/DX = 0.0 ! ! D166 D(28,27,46,47) -17.6138 -DE/DX = 0.0 ! ! D167 D(27,28,29,8) -21.7375 -DE/DX = 0.0 ! ! D168 D(27,28,29,30) 139.9208 -DE/DX = 0.0 ! ! D169 D(49,28,29,8) 177.2645 -DE/DX = 0.0 ! ! D170 D(49,28,29,30) -21.0772 -DE/DX = 0.0 ! ! D171 D(27,28,49,48) 19.1352 -DE/DX = 0.0 ! ! D172 D(27,28,49,50) -140.5728 -DE/DX = 0.0 ! ! D173 D(29,28,49,48) -179.849 -DE/DX = 0.0 ! ! D174 D(29,28,49,50) 20.4431 -DE/DX = 0.0 ! ! D175 D(8,29,30,11) 0.2709 -DE/DX = 0.0 ! ! D176 D(8,29,30,31) 161.9949 -DE/DX = 0.0 ! ! D177 D(28,29,30,11) -161.4841 -DE/DX = 0.0 ! ! D178 D(28,29,30,31) 0.2399 -DE/DX = 0.0 ! ! D179 D(11,30,31,32) 21.7946 -DE/DX = 0.0 ! ! D180 D(11,30,31,50) -177.0547 -DE/DX = 0.0 ! ! D181 D(29,30,31,32) -139.8707 -DE/DX = 0.0 ! ! D182 D(29,30,31,50) 21.28 -DE/DX = 0.0 ! ! D183 D(30,31,32,33) 0.4816 -DE/DX = 0.0 ! ! D184 D(30,31,32,53) 161.4468 -DE/DX = 0.0 ! ! D185 D(50,31,32,33) -160.8477 -DE/DX = 0.0 ! ! D186 D(50,31,32,53) 0.1175 -DE/DX = 0.0 ! ! D187 D(30,31,50,49) -22.0058 -DE/DX = 0.0 ! ! D188 D(30,31,50,51) 179.167 -DE/DX = 0.0 ! ! D189 D(32,31,50,49) 139.1089 -DE/DX = 0.0 ! ! D190 D(32,31,50,51) -19.7184 -DE/DX = 0.0 ! ! D191 D(31,32,33,12) -22.4113 -DE/DX = 0.0 ! ! D192 D(31,32,33,34) 138.5656 -DE/DX = 0.0 ! ! D193 D(53,32,33,12) 176.8068 -DE/DX = 0.0 ! ! D194 D(53,32,33,34) -22.2163 -DE/DX = 0.0 ! ! D195 D(31,32,53,52) 19.7896 -DE/DX = 0.0 ! ! D196 D(31,32,53,54) -138.4922 -DE/DX = 0.0 ! ! D197 D(33,32,53,52) -179.5334 -DE/DX = 0.0 ! ! D198 D(33,32,53,54) 22.1849 -DE/DX = 0.0 ! ! D199 D(12,33,34,15) 0.1715 -DE/DX = 0.0 ! ! D200 D(12,33,34,35) 161.0229 -DE/DX = 0.0 ! ! D201 D(32,33,34,15) -160.8904 -DE/DX = 0.0 ! ! D202 D(32,33,34,35) -0.039 -DE/DX = 0.0 ! ! D203 D(15,34,35,36) 22.5426 -DE/DX = 0.0 ! ! D204 D(15,34,35,54) -176.8559 -DE/DX = 0.0 ! ! D205 D(33,34,35,36) -138.206 -DE/DX = 0.0 ! ! D206 D(33,34,35,54) 22.3955 -DE/DX = 0.0 ! ! D207 D(34,35,36,37) -0.1392 -DE/DX = 0.0 ! ! D208 D(34,35,36,57) 160.7528 -DE/DX = 0.0 ! ! D209 D(54,35,36,37) -160.9378 -DE/DX = 0.0 ! ! D210 D(54,35,36,57) -0.0459 -DE/DX = 0.0 ! ! D211 D(34,35,54,53) -22.4936 -DE/DX = 0.0 ! ! D212 D(34,35,54,55) 179.4838 -DE/DX = 0.0 ! ! D213 D(36,35,54,53) 138.0166 -DE/DX = 0.0 ! ! D214 D(36,35,54,55) -20.006 -DE/DX = 0.0 ! ! D215 D(35,36,37,16) -22.3961 -DE/DX = 0.0 ! ! D216 D(35,36,37,38) 138.5608 -DE/DX = 0.0 ! ! D217 D(57,36,37,16) 176.9106 -DE/DX = 0.0 ! ! D218 D(57,36,37,38) -22.1326 -DE/DX = 0.0 ! ! D219 D(35,36,57,56) 20.0566 -DE/DX = 0.0 ! ! D220 D(35,36,57,58) -138.169 -DE/DX = 0.0 ! ! D221 D(37,36,57,56) -179.3158 -DE/DX = 0.0 ! ! D222 D(37,36,57,58) 22.4585 -DE/DX = 0.0 ! ! D223 D(16,37,38,19) -0.3325 -DE/DX = 0.0 ! ! D224 D(16,37,38,39) 160.8674 -DE/DX = 0.0 ! ! D225 D(36,37,38,19) -161.3854 -DE/DX = 0.0 ! ! D226 D(36,37,38,39) -0.1855 -DE/DX = 0.0 ! ! D227 D(19,38,39,40) 22.1885 -DE/DX = 0.0 ! ! D228 D(19,38,39,58) -176.7158 -DE/DX = 0.0 ! ! D229 D(37,38,39,40) -138.9277 -DE/DX = 0.0 ! ! D230 D(37,38,39,58) 22.1681 -DE/DX = 0.0 ! ! D231 D(38,39,40,21) -0.5417 -DE/DX = 0.0 ! ! D232 D(38,39,40,41) 160.8903 -DE/DX = 0.0 ! ! D233 D(58,39,40,21) -161.8041 -DE/DX = 0.0 ! ! D234 D(58,39,40,41) -0.3721 -DE/DX = 0.0 ! ! D235 D(38,39,58,57) -21.9163 -DE/DX = 0.0 ! ! D236 D(38,39,58,59) 179.6416 -DE/DX = 0.0 ! ! D237 D(40,39,58,57) 139.0997 -DE/DX = 0.0 ! ! D238 D(40,39,58,59) -19.3425 -DE/DX = 0.0 ! ! D239 D(21,40,41,42) 21.564 -DE/DX = 0.0 ! ! D240 D(21,40,41,60) -179.2461 -DE/DX = 0.0 ! ! D241 D(39,40,41,42) -139.6119 -DE/DX = 0.0 ! ! D242 D(39,40,41,60) 19.578 -DE/DX = 0.0 ! ! D243 D(40,41,42,23) -0.3771 -DE/DX = 0.0 ! ! D244 D(40,41,42,43) 159.2974 -DE/DX = 0.0 ! ! D245 D(60,41,42,23) -159.7261 -DE/DX = 0.0 ! ! D246 D(60,41,42,43) -0.0516 -DE/DX = 0.0 ! ! D247 D(40,41,60,59) -19.0086 -DE/DX = 0.0 ! ! D248 D(40,41,60,61) -178.464 -DE/DX = 0.0 ! ! D249 D(42,41,60,59) 140.16 -DE/DX = 0.0 ! ! D250 D(42,41,60,61) -19.2955 -DE/DX = 0.0 ! ! D251 D(23,42,43,44) 17.6573 -DE/DX = 0.0 ! ! D252 D(23,42,43,62) 178.9982 -DE/DX = 0.0 ! ! D253 D(41,42,43,44) -141.7592 -DE/DX = 0.0 ! ! D254 D(41,42,43,62) 19.5817 -DE/DX = 0.0 ! ! D255 D(42,43,44,45) 3.3996 -DE/DX = 0.0 ! ! D256 D(42,43,44,65) 168.6995 -DE/DX = 0.0 ! ! D257 D(42,43,44,163) -107.0731 -DE/DX = 0.0 ! ! D258 D(62,43,44,45) -157.8267 -DE/DX = 0.0 ! ! D259 D(62,43,44,65) 7.4732 -DE/DX = 0.0 ! ! D260 D(62,43,44,163) 91.7006 -DE/DX = 0.0 ! ! D261 D(42,43,62,61) -19.7609 -DE/DX = 0.0 ! ! D262 D(42,43,62,63) 179.1035 -DE/DX = 0.0 ! ! D263 D(44,43,62,61) 141.5604 -DE/DX = 0.0 ! ! D264 D(44,43,62,63) -19.5751 -DE/DX = 0.0 ! ! D265 D(43,44,45,24) -21.9196 -DE/DX = 0.0 ! ! D266 D(43,44,45,46) 134.8031 -DE/DX = 0.0 ! ! D267 D(65,44,45,24) 172.2645 -DE/DX = 0.0 ! ! D268 D(65,44,45,46) -31.0128 -DE/DX = 0.0 ! ! D269 D(43,44,65,64) 4.3174 -DE/DX = 0.0 ! ! D270 D(43,44,65,66) -126.0685 -DE/DX = 0.0 ! ! D271 D(43,44,65,161) 118.0133 -DE/DX = 0.0 ! ! D272 D(43,44,65,164) 94.6285 -DE/DX = 0.0 ! ! D273 D(45,44,65,64) 169.5937 -DE/DX = 0.0 ! ! D274 D(45,44,65,66) 39.2077 -DE/DX = 0.0 ! ! D275 D(45,44,65,161) -76.7104 -DE/DX = 0.0 ! ! D276 D(45,44,65,164) -100.0953 -DE/DX = 0.0 ! ! D277 D(43,44,163,161) -64.3464 -DE/DX = 0.0 ! ! D278 D(24,45,46,27) -0.921 -DE/DX = 0.0 ! ! D279 D(24,45,46,47) 155.1867 -DE/DX = 0.0 ! ! D280 D(44,45,46,27) -158.1449 -DE/DX = 0.0 ! ! D281 D(44,45,46,47) -2.0372 -DE/DX = 0.0 ! ! D282 D(163,45,46,27) 133.5787 -DE/DX = 0.0 ! ! D283 D(163,45,46,47) -70.3136 -DE/DX = 0.0 ! ! D284 D(24,45,163,65) -142.9261 -DE/DX = 0.0 ! ! D285 D(24,45,163,161) -120.858 -DE/DX = 0.0 ! ! D286 D(46,45,163,65) 91.6406 -DE/DX = 0.0 ! ! D287 D(46,45,163,161) 113.7087 -DE/DX = 0.0 ! ! D288 D(27,46,47,48) 17.7999 -DE/DX = 0.0 ! ! D289 D(27,46,47,66) -178.9069 -DE/DX = 0.0 ! ! D290 D(27,46,47,166) -110.2378 -DE/DX = 0.0 ! ! D291 D(45,46,47,48) -137.9389 -DE/DX = 0.0 ! ! D292 D(45,46,47,66) 25.3543 -DE/DX = 0.0 ! ! D293 D(45,46,47,166) 94.0234 -DE/DX = 0.0 ! ! D294 D(46,47,48,49) 0.4153 -DE/DX = 0.0 ! ! D295 D(46,47,48,69) 161.2245 -DE/DX = 0.0 ! ! D296 D(66,47,48,49) -163.0167 -DE/DX = 0.0 ! ! D297 D(66,47,48,69) -2.2075 -DE/DX = 0.0 ! ! D298 D(166,47,48,49) 104.8464 -DE/DX = 0.0 ! ! D299 D(166,47,48,69) -94.3444 -DE/DX = 0.0 ! ! D300 D(46,47,66,65) -15.2896 -DE/DX = 0.0 ! ! D301 D(46,47,66,67) -179.249 -DE/DX = 0.0 ! ! D302 D(48,47,66,65) 147.9042 -DE/DX = 0.0 ! ! D303 D(48,47,66,67) -16.0552 -DE/DX = 0.0 ! ! D304 D(46,47,166,162) -173.6192 -DE/DX = 0.0 ! ! D305 D(48,47,166,162) 65.1208 -DE/DX = 0.0 ! ! D306 D(47,48,49,28) -18.9252 -DE/DX = 0.0 ! ! D307 D(47,48,49,50) 140.7531 -DE/DX = 0.0 ! ! D308 D(69,48,49,28) -179.6037 -DE/DX = 0.0 ! ! D309 D(69,48,49,50) -19.9254 -DE/DX = 0.0 ! ! D310 D(47,48,69,68) 20.4833 -DE/DX = 0.0 ! ! D311 D(47,48,69,70) -141.2204 -DE/DX = 0.0 ! ! D312 D(49,48,69,68) -178.7329 -DE/DX = 0.0 ! ! D313 D(49,48,69,70) 19.5634 -DE/DX = 0.0 ! ! D314 D(28,49,50,31) 1.0997 -DE/DX = 0.0 ! ! D315 D(28,49,50,51) 160.0706 -DE/DX = 0.0 ! ! D316 D(48,49,50,31) -158.7365 -DE/DX = 0.0 ! ! D317 D(48,49,50,51) 0.2343 -DE/DX = 0.0 ! ! D318 D(31,50,51,52) 19.41 -DE/DX = 0.0 ! ! D319 D(31,50,51,70) 178.5279 -DE/DX = 0.0 ! ! D320 D(49,50,51,52) -139.3246 -DE/DX = 0.0 ! ! D321 D(49,50,51,70) 19.7933 -DE/DX = 0.0 ! ! D322 D(50,51,52,53) 0.4559 -DE/DX = 0.0 ! ! D323 D(50,51,52,73) 159.1727 -DE/DX = 0.0 ! ! D324 D(70,51,52,53) -158.8257 -DE/DX = 0.0 ! ! D325 D(70,51,52,73) -0.1089 -DE/DX = 0.0 ! ! D326 D(50,51,70,69) -20.1943 -DE/DX = 0.0 ! ! D327 D(50,51,70,71) 179.2363 -DE/DX = 0.0 ! ! D328 D(52,51,70,69) 138.9885 -DE/DX = 0.0 ! ! D329 D(52,51,70,71) -21.581 -DE/DX = 0.0 ! ! D330 D(51,52,53,32) -20.0245 -DE/DX = 0.0 ! ! D331 D(51,52,53,54) 138.1915 -DE/DX = 0.0 ! ! D332 D(73,52,53,32) -178.5032 -DE/DX = 0.0 ! ! D333 D(73,52,53,54) -20.2871 -DE/DX = 0.0 ! ! D334 D(51,52,73,72) 21.784 -DE/DX = 0.0 ! ! D335 D(51,52,73,74) -138.2402 -DE/DX = 0.0 ! ! D336 D(53,52,73,72) -179.7005 -DE/DX = 0.0 ! ! D337 D(53,52,73,74) 20.2753 -DE/DX = 0.0 ! ! D338 D(32,53,54,35) 0.1918 -DE/DX = 0.0 ! ! D339 D(32,53,54,55) 158.3906 -DE/DX = 0.0 ! ! D340 D(52,53,54,35) -158.2616 -DE/DX = 0.0 ! ! D341 D(52,53,54,55) -0.0628 -DE/DX = 0.0 ! ! D342 D(35,54,55,56) 19.9939 -DE/DX = 0.0 ! ! D343 D(35,54,55,74) 178.351 -DE/DX = 0.0 ! ! D344 D(53,54,55,56) -137.917 -DE/DX = 0.0 ! ! D345 D(53,54,55,74) 20.4401 -DE/DX = 0.0 ! ! D346 D(54,55,56,57) -0.025 -DE/DX = 0.0 ! ! D347 D(54,55,56,77) 158.574 -DE/DX = 0.0 ! ! D348 D(74,55,56,57) -158.6163 -DE/DX = 0.0 ! ! D349 D(74,55,56,77) -0.0173 -DE/DX = 0.0 ! ! D350 D(54,55,74,73) -20.4718 -DE/DX = 0.0 ! ! D351 D(54,55,74,75) 179.751 -DE/DX = 0.0 ! ! D352 D(56,55,74,73) 137.9295 -DE/DX = 0.0 ! ! D353 D(56,55,74,75) -21.8477 -DE/DX = 0.0 ! ! D354 D(55,56,57,36) -19.9847 -DE/DX = 0.0 ! ! D355 D(55,56,57,58) 138.1142 -DE/DX = 0.0 ! ! D356 D(77,56,57,36) -178.3693 -DE/DX = 0.0 ! ! D357 D(77,56,57,58) -20.2703 -DE/DX = 0.0 ! ! D358 D(55,56,77,76) 21.9299 -DE/DX = 0.0 ! ! D359 D(55,56,77,78) -137.9975 -DE/DX = 0.0 ! ! D360 D(57,56,77,76) -179.6201 -DE/DX = 0.0 ! ! D361 D(57,56,77,78) 20.4525 -DE/DX = 0.0 ! ! D362 D(36,57,58,39) -0.4154 -DE/DX = 0.0 ! ! D363 D(36,57,58,59) 158.1876 -DE/DX = 0.0 ! ! D364 D(56,57,58,39) -158.7993 -DE/DX = 0.0 ! ! D365 D(56,57,58,59) -0.1964 -DE/DX = 0.0 ! ! D366 D(39,58,59,60) 19.8643 -DE/DX = 0.0 ! ! D367 D(39,58,59,78) 178.8795 -DE/DX = 0.0 ! ! D368 D(57,58,59,60) -138.5381 -DE/DX = 0.0 ! ! D369 D(57,58,59,78) 20.4771 -DE/DX = 0.0 ! ! D370 D(58,59,60,41) -0.6903 -DE/DX = 0.0 ! ! D371 D(58,59,60,61) 158.8903 -DE/DX = 0.0 ! ! D372 D(78,59,60,41) -159.8806 -DE/DX = 0.0 ! ! D373 D(78,59,60,61) -0.3001 -DE/DX = 0.0 ! ! D374 D(58,59,78,77) -20.3302 -DE/DX = 0.0 ! ! D375 D(58,59,78,79) 179.3056 -DE/DX = 0.0 ! ! D376 D(60,59,78,77) 138.7266 -DE/DX = 0.0 ! ! D377 D(60,59,78,79) -21.6376 -DE/DX = 0.0 ! ! D378 D(41,60,61,62) 19.171 -DE/DX = 0.0 ! ! D379 D(41,60,61,80) -178.3412 -DE/DX = 0.0 ! ! D380 D(59,60,61,62) -140.3237 -DE/DX = 0.0 ! ! D381 D(59,60,61,80) 22.164 -DE/DX = 0.0 ! ! D382 D(60,61,62,43) 0.5284 -DE/DX = 0.0 ! ! D383 D(60,61,62,63) 161.7747 -DE/DX = 0.0 ! ! D384 D(80,61,62,43) -161.8859 -DE/DX = 0.0 ! ! D385 D(80,61,62,63) -0.6396 -DE/DX = 0.0 ! ! D386 D(60,61,80,79) -22.1843 -DE/DX = 0.0 ! ! D387 D(60,61,80,81) 178.4399 -DE/DX = 0.0 ! ! D388 D(62,61,80,79) 140.3015 -DE/DX = 0.0 ! ! D389 D(62,61,80,81) -19.0743 -DE/DX = 0.0 ! ! D390 D(43,62,63,64) 19.4462 -DE/DX = 0.0 ! ! D391 D(43,62,63,82) -178.9958 -DE/DX = 0.0 ! ! D392 D(61,62,63,64) -141.6881 -DE/DX = 0.0 ! ! D393 D(61,62,63,82) 19.8699 -DE/DX = 0.0 ! ! D394 D(62,63,64,65) -7.193 -DE/DX = 0.0 ! ! D395 D(62,63,64,85) 157.7365 -DE/DX = 0.0 ! ! D396 D(82,63,64,65) -168.6387 -DE/DX = 0.0 ! ! D397 D(82,63,64,85) -3.7092 -DE/DX = 0.0 ! ! D398 D(62,63,82,81) -19.6736 -DE/DX = 0.0 ! ! D399 D(62,63,82,83) -178.9026 -DE/DX = 0.0 ! ! D400 D(64,63,82,81) 141.9019 -DE/DX = 0.0 ! ! D401 D(64,63,82,83) -17.3271 -DE/DX = 0.0 ! ! D402 D(63,64,65,44) -4.4593 -DE/DX = 0.0 ! ! D403 D(63,64,65,66) 125.7247 -DE/DX = 0.0 ! ! D404 D(63,64,65,161) -115.8957 -DE/DX = 0.0 ! ! D405 D(63,64,65,163) -111.4982 -DE/DX = 0.0 ! ! D406 D(63,64,65,164) -92.7518 -DE/DX = 0.0 ! ! D407 D(85,64,65,44) -169.3902 -DE/DX = 0.0 ! ! D408 D(85,64,65,66) -39.2062 -DE/DX = 0.0 ! ! D409 D(85,64,65,161) 79.1734 -DE/DX = 0.0 ! ! D410 D(85,64,65,163) 83.5709 -DE/DX = 0.0 ! ! D411 D(85,64,65,164) 102.3173 -DE/DX = 0.0 ! ! D412 D(63,64,85,84) 22.0905 -DE/DX = 0.0 ! ! D413 D(63,64,85,86) -135.112 -DE/DX = 0.0 ! ! D414 D(65,64,85,84) -172.4168 -DE/DX = 0.0 ! ! D415 D(65,64,85,86) 30.3807 -DE/DX = 0.0 ! ! D416 D(44,65,66,47) -16.0368 -DE/DX = 0.0 ! ! D417 D(44,65,66,67) 148.0185 -DE/DX = 0.0 ! ! D418 D(44,65,66,166) -92.4666 -DE/DX = 0.0 ! ! D419 D(64,65,66,47) -147.6561 -DE/DX = 0.0 ! ! D420 D(64,65,66,67) 16.3992 -DE/DX = 0.0 ! ! D421 D(64,65,66,166) 135.9141 -DE/DX = 0.0 ! ! D422 D(161,65,66,47) 95.7049 -DE/DX = 0.0 ! ! D423 D(161,65,66,67) -100.2398 -DE/DX = 0.0 ! ! D424 D(161,65,66,166) 19.2751 -DE/DX = 0.0 ! ! D425 D(163,65,66,47) 70.2407 -DE/DX = 0.0 ! ! D426 D(163,65,66,67) -125.704 -DE/DX = 0.0 ! ! D427 D(163,65,66,166) -6.1891 -DE/DX = 0.0 ! ! D428 D(164,65,66,47) 95.1942 -DE/DX = 0.0 ! ! D429 D(164,65,66,67) -100.7505 -DE/DX = 0.0 ! ! D430 D(164,65,66,166) 18.7644 -DE/DX = 0.0 ! ! D431 D(44,65,161,151) 176.0099 -DE/DX = 0.0 ! ! D432 D(64,65,161,151) -63.5029 -DE/DX = 0.0 ! ! D433 D(66,65,161,151) 57.507 -DE/DX = 0.0 ! ! D434 D(64,65,163,45) 145.4509 -DE/DX = 0.0 ! ! D435 D(66,65,163,45) -85.8246 -DE/DX = 0.0 ! ! D436 D(164,65,163,45) 118.6362 -DE/DX = 0.0 ! ! D437 D(47,66,67,68) 16.1041 -DE/DX = 0.0 ! ! D438 D(47,66,67,86) 179.1238 -DE/DX = 0.0 ! ! D439 D(65,66,67,68) -147.8995 -DE/DX = 0.0 ! ! D440 D(65,66,67,86) 15.1202 -DE/DX = 0.0 ! ! D441 D(166,66,67,68) 100.9591 -DE/DX = 0.0 ! ! D442 D(166,66,67,86) -96.0211 -DE/DX = 0.0 ! ! D443 D(65,66,166,162) -106.7306 -DE/DX = 0.0 ! ! D444 D(67,66,166,162) 18.1529 -DE/DX = 0.0 ! ! D445 D(66,67,68,69) 2.0921 -DE/DX = 0.0 ! ! D446 D(66,67,68,89) 162.7471 -DE/DX = 0.0 ! ! D447 D(86,67,68,69) -161.1529 -DE/DX = 0.0 ! ! D448 D(86,67,68,89) -0.498 -DE/DX = 0.0 ! ! D449 D(66,67,86,85) -25.7074 -DE/DX = 0.0 ! ! D450 D(66,67,86,87) 179.2007 -DE/DX = 0.0 ! ! D451 D(68,67,86,85) 137.4054 -DE/DX = 0.0 ! ! D452 D(68,67,86,87) -17.6864 -DE/DX = 0.0 ! ! D453 D(67,68,69,48) -20.4374 -DE/DX = 0.0 ! ! D454 D(67,68,69,70) 141.2443 -DE/DX = 0.0 ! ! D455 D(89,68,69,48) 178.9211 -DE/DX = 0.0 ! ! D456 D(89,68,69,70) -19.3972 -DE/DX = 0.0 ! ! D457 D(67,68,89,88) 18.9648 -DE/DX = 0.0 ! ! D458 D(67,68,89,90) -140.6968 -DE/DX = 0.0 ! ! D459 D(69,68,89,88) 179.5062 -DE/DX = 0.0 ! ! D460 D(69,68,89,90) 19.8445 -DE/DX = 0.0 ! ! D461 D(48,69,70,51) 0.4799 -DE/DX = 0.0 ! ! D462 D(48,69,70,71) 161.1962 -DE/DX = 0.0 ! ! D463 D(68,69,70,51) -161.2937 -DE/DX = 0.0 ! ! D464 D(68,69,70,71) -0.5773 -DE/DX = 0.0 ! ! D465 D(51,70,71,72) 21.568 -DE/DX = 0.0 ! ! D466 D(51,70,71,90) -179.3029 -DE/DX = 0.0 ! ! D467 D(69,70,71,72) -139.0109 -DE/DX = 0.0 ! ! D468 D(69,70,71,90) 20.1183 -DE/DX = 0.0 ! ! D469 D(70,71,72,73) 0.1258 -DE/DX = 0.0 ! ! D470 D(70,71,72,93) 158.8073 -DE/DX = 0.0 ! ! D471 D(90,71,72,73) -159.0918 -DE/DX = 0.0 ! ! D472 D(90,71,72,93) -0.4104 -DE/DX = 0.0 ! ! D473 D(70,71,90,89) -19.6364 -DE/DX = 0.0 ! ! D474 D(70,71,90,91) -178.5628 -DE/DX = 0.0 ! ! D475 D(72,71,90,89) 139.4191 -DE/DX = 0.0 ! ! D476 D(72,71,90,91) -19.5074 -DE/DX = 0.0 ! ! D477 D(71,72,73,52) -21.7975 -DE/DX = 0.0 ! ! D478 D(71,72,73,74) 138.2238 -DE/DX = 0.0 ! ! D479 D(93,72,73,52) 179.7239 -DE/DX = 0.0 ! ! D480 D(93,72,73,74) -20.2549 -DE/DX = 0.0 ! ! D481 D(71,72,93,92) 20.0427 -DE/DX = 0.0 ! ! D482 D(71,72,93,94) -138.2218 -DE/DX = 0.0 ! ! D483 D(73,72,93,92) 178.4925 -DE/DX = 0.0 ! ! D484 D(73,72,93,94) 20.228 -DE/DX = 0.0 ! ! D485 D(52,73,74,55) 0.1173 -DE/DX = 0.0 ! ! D486 D(52,73,74,75) 160.0811 -DE/DX = 0.0 ! ! D487 D(72,73,74,55) -160.0421 -DE/DX = 0.0 ! ! D488 D(72,73,74,75) -0.0783 -DE/DX = 0.0 ! ! D489 D(55,74,75,76) 21.8093 -DE/DX = 0.0 ! ! D490 D(55,74,75,94) -179.8165 -DE/DX = 0.0 ! ! D491 D(73,74,75,76) -137.9674 -DE/DX = 0.0 ! ! D492 D(73,74,75,94) 20.4069 -DE/DX = 0.0 ! ! D493 D(74,75,76,77) 0.0945 -DE/DX = 0.0 ! ! D494 D(74,75,76,97) 158.6395 -DE/DX = 0.0 ! ! D495 D(94,75,76,77) -158.4686 -DE/DX = 0.0 ! ! D496 D(94,75,76,97) 0.0764 -DE/DX = 0.0 ! ! D497 D(74,75,94,93) -20.4173 -DE/DX = 0.0 ! ! D498 D(74,75,94,95) -178.3816 -DE/DX = 0.0 ! ! D499 D(76,75,94,93) 137.9176 -DE/DX = 0.0 ! ! D500 D(76,75,94,95) -20.0467 -DE/DX = 0.0 ! ! D501 D(75,76,77,56) -21.9693 -DE/DX = 0.0 ! ! D502 D(75,76,77,78) 137.9563 -DE/DX = 0.0 ! ! D503 D(97,76,77,56) 179.6341 -DE/DX = 0.0 ! ! D504 D(97,76,77,78) -20.4404 -DE/DX = 0.0 ! ! D505 D(75,76,97,96) 19.9873 -DE/DX = 0.0 ! ! D506 D(75,76,97,98) -138.131 -DE/DX = 0.0 ! ! D507 D(77,76,97,96) 178.3167 -DE/DX = 0.0 ! ! D508 D(77,76,97,98) 20.1983 -DE/DX = 0.0 ! ! D509 D(56,77,78,59) -0.1553 -DE/DX = 0.0 ! ! D510 D(56,77,78,79) 160.293 -DE/DX = 0.0 ! ! D511 D(76,77,78,59) -160.2656 -DE/DX = 0.0 ! ! D512 D(76,77,78,79) 0.1826 -DE/DX = 0.0 ! ! D513 D(59,78,79,80) 21.6181 -DE/DX = 0.0 ! ! D514 D(59,78,79,98) -179.3144 -DE/DX = 0.0 ! ! D515 D(77,78,79,80) -138.7458 -DE/DX = 0.0 ! ! D516 D(77,78,79,98) 20.3217 -DE/DX = 0.0 ! ! D517 D(78,79,80,61) 0.3403 -DE/DX = 0.0 ! ! D518 D(78,79,80,81) 159.7988 -DE/DX = 0.0 ! ! D519 D(98,79,80,61) -158.8576 -DE/DX = 0.0 ! ! D520 D(98,79,80,81) 0.6009 -DE/DX = 0.0 ! ! D521 D(78,79,98,97) -20.5289 -DE/DX = 0.0 ! ! D522 D(78,79,98,99) -178.8731 -DE/DX = 0.0 ! ! D523 D(80,79,98,97) 138.4992 -DE/DX = 0.0 ! ! D524 D(80,79,98,99) -19.845 -DE/DX = 0.0 ! ! D525 D(61,80,81,82) 19.2211 -DE/DX = 0.0 ! ! D526 D(61,80,81,100) 178.4418 -DE/DX = 0.0 ! ! D527 D(79,80,81,82) -140.1145 -DE/DX = 0.0 ! ! D528 D(79,80,81,100) 19.1061 -DE/DX = 0.0 ! ! D529 D(80,81,82,63) 0.1265 -DE/DX = 0.0 ! ! D530 D(80,81,82,83) 159.6045 -DE/DX = 0.0 ! ! D531 D(100,81,82,63) -159.2746 -DE/DX = 0.0 ! ! D532 D(100,81,82,83) 0.2034 -DE/DX = 0.0 ! ! D533 D(80,81,100,99) -19.6082 -DE/DX = 0.0 ! ! D534 D(80,81,100,101) 179.2711 -DE/DX = 0.0 ! ! D535 D(82,81,100,99) 139.6389 -DE/DX = 0.0 ! ! D536 D(82,81,100,101) -21.4818 -DE/DX = 0.0 ! ! D537 D(63,82,83,84) 19.9225 -DE/DX = 0.0 ! ! D538 D(63,82,83,102) -179.3498 -DE/DX = 0.0 ! ! D539 D(81,82,83,84) -139.5476 -DE/DX = 0.0 ! ! D540 D(81,82,83,102) 21.1801 -DE/DX = 0.0 ! ! D541 D(82,83,84,85) -1.7604 -DE/DX = 0.0 ! ! D542 D(82,83,84,105) 160.5409 -DE/DX = 0.0 ! ! D543 D(102,83,84,85) -162.8184 -DE/DX = 0.0 ! ! D544 D(102,83,84,105) -0.517 -DE/DX = 0.0 ! ! D545 D(82,83,102,101) -21.2461 -DE/DX = 0.0 ! ! D546 D(82,83,102,103) 177.4859 -DE/DX = 0.0 ! ! D547 D(84,83,102,101) 139.4296 -DE/DX = 0.0 ! ! D548 D(84,83,102,103) -21.8383 -DE/DX = 0.0 ! ! D549 D(83,84,85,64) -19.4698 -DE/DX = 0.0 ! ! D550 D(83,84,85,86) 137.8746 -DE/DX = 0.0 ! ! D551 D(105,84,85,64) 178.5025 -DE/DX = 0.0 ! ! D552 D(105,84,85,86) -24.1531 -DE/DX = 0.0 ! ! D553 D(83,84,105,104) 22.489 -DE/DX = 0.0 ! ! D554 D(83,84,105,106) -138.4167 -DE/DX = 0.0 ! ! D555 D(85,84,105,104) -175.3843 -DE/DX = 0.0 ! ! D556 D(85,84,105,106) 23.71 -DE/DX = 0.0 ! ! D557 D(64,85,86,67) 2.718 -DE/DX = 0.0 ! ! D558 D(64,85,86,87) 158.2275 -DE/DX = 0.0 ! ! D559 D(84,85,86,67) -154.9244 -DE/DX = 0.0 ! ! D560 D(84,85,86,87) 0.585 -DE/DX = 0.0 ! ! D561 D(67,86,87,88) 17.53 -DE/DX = 0.0 ! ! D562 D(67,86,87,106) 178.3892 -DE/DX = 0.0 ! ! D563 D(85,86,87,88) -137.5376 -DE/DX = 0.0 ! ! D564 D(85,86,87,106) 23.3216 -DE/DX = 0.0 ! ! D565 D(86,87,88,89) 0.947 -DE/DX = 0.0 ! ! D566 D(86,87,88,109) 162.2247 -DE/DX = 0.0 ! ! D567 D(106,87,88,89) -160.2975 -DE/DX = 0.0 ! ! D568 D(106,87,88,109) 0.9801 -DE/DX = 0.0 ! ! D569 D(86,87,106,105) -23.7616 -DE/DX = 0.0 ! ! D570 D(86,87,106,107) 175.9559 -DE/DX = 0.0 ! ! D571 D(88,87,106,105) 137.3695 -DE/DX = 0.0 ! ! D572 D(88,87,106,107) -22.9131 -DE/DX = 0.0 ! ! D573 D(87,88,89,68) -19.1534 -DE/DX = 0.0 ! ! D574 D(87,88,89,90) 140.5417 -DE/DX = 0.0 ! ! D575 D(109,88,89,68) 179.756 -DE/DX = 0.0 ! ! D576 D(109,88,89,90) -20.5489 -DE/DX = 0.0 ! ! D577 D(87,88,109,108) 21.6659 -DE/DX = 0.0 ! ! D578 D(87,88,109,110) -139.8959 -DE/DX = 0.0 ! ! D579 D(89,88,109,108) -177.266 -DE/DX = 0.0 ! ! D580 D(89,88,109,110) 21.1721 -DE/DX = 0.0 ! ! D581 D(68,89,90,71) -0.3363 -DE/DX = 0.0 ! ! D582 D(68,89,90,91) 158.8072 -DE/DX = 0.0 ! ! D583 D(88,89,90,71) -160.1575 -DE/DX = 0.0 ! ! D584 D(88,89,90,91) -1.0139 -DE/DX = 0.0 ! ! D585 D(71,90,91,92) 19.8041 -DE/DX = 0.0 ! ! D586 D(71,90,91,110) -179.0096 -DE/DX = 0.0 ! ! D587 D(89,90,91,92) -139.2248 -DE/DX = 0.0 ! ! D588 D(89,90,91,110) 21.9615 -DE/DX = 0.0 ! ! D589 D(90,91,92,93) -0.1472 -DE/DX = 0.0 ! ! D590 D(90,91,92,113) 160.8747 -DE/DX = 0.0 ! ! D591 D(110,91,92,93) -161.54 -DE/DX = 0.0 ! ! D592 D(110,91,92,113) -0.5181 -DE/DX = 0.0 ! ! D593 D(90,91,110,109) -21.247 -DE/DX = 0.0 ! ! D594 D(90,91,110,111) 177.0787 -DE/DX = 0.0 ! ! D595 D(92,91,110,109) 139.9689 -DE/DX = 0.0 ! ! D596 D(92,91,110,111) -21.7055 -DE/DX = 0.0 ! ! D597 D(91,92,93,72) -19.8219 -DE/DX = 0.0 ! ! D598 D(91,92,93,94) 138.5106 -DE/DX = 0.0 ! ! D599 D(113,92,93,72) 179.4392 -DE/DX = 0.0 ! ! D600 D(113,92,93,94) -22.2282 -DE/DX = 0.0 ! ! D601 D(91,92,113,112) 22.3411 -DE/DX = 0.0 ! ! D602 D(91,92,113,114) -138.6045 -DE/DX = 0.0 ! ! D603 D(93,92,113,112) -176.8136 -DE/DX = 0.0 ! ! D604 D(93,92,113,114) 22.2409 -DE/DX = 0.0 ! ! D605 D(72,93,94,75) 0.0985 -DE/DX = 0.0 ! ! D606 D(72,93,94,95) 158.3499 -DE/DX = 0.0 ! ! D607 D(92,93,94,75) -158.3987 -DE/DX = 0.0 ! ! D608 D(92,93,94,95) -0.1473 -DE/DX = 0.0 ! ! D609 D(75,94,95,96) 20.0032 -DE/DX = 0.0 ! ! D610 D(75,94,95,114) -179.4642 -DE/DX = 0.0 ! ! D611 D(93,94,95,96) -138.0755 -DE/DX = 0.0 ! ! D612 D(93,94,95,114) 22.4572 -DE/DX = 0.0 ! ! D613 D(94,95,96,97) 0.1037 -DE/DX = 0.0 ! ! D614 D(94,95,96,117) 161.0002 -DE/DX = 0.0 ! ! D615 D(114,95,96,97) -160.7142 -DE/DX = 0.0 ! ! D616 D(114,95,96,117) 0.1822 -DE/DX = 0.0 ! ! D617 D(94,95,114,113) -22.3761 -DE/DX = 0.0 ! ! D618 D(94,95,114,115) 176.8709 -DE/DX = 0.0 ! ! D619 D(96,95,114,113) 138.2451 -DE/DX = 0.0 ! ! D620 D(96,95,114,115) -22.5079 -DE/DX = 0.0 ! ! D621 D(95,96,97,76) -20.1156 -DE/DX = 0.0 ! ! D622 D(95,96,97,98) 138.1322 -DE/DX = 0.0 ! ! D623 D(117,96,97,76) 179.2506 -DE/DX = 0.0 ! ! D624 D(117,96,97,98) -22.5016 -DE/DX = 0.0 ! ! D625 D(95,96,117,116) 22.3458 -DE/DX = 0.0 ! ! D626 D(95,96,117,118) -138.5605 -DE/DX = 0.0 ! ! D627 D(97,96,117,116) -176.957 -DE/DX = 0.0 ! ! D628 D(97,96,117,118) 22.1367 -DE/DX = 0.0 ! ! D629 D(76,97,98,79) 0.2865 -DE/DX = 0.0 ! ! D630 D(76,97,98,99) 158.8329 -DE/DX = 0.0 ! ! D631 D(96,97,98,79) -158.1171 -DE/DX = 0.0 ! ! D632 D(96,97,98,99) 0.4294 -DE/DX = 0.0 ! ! D633 D(79,98,99,100) 19.3893 -DE/DX = 0.0 ! ! D634 D(79,98,99,118) -179.6425 -DE/DX = 0.0 ! ! D635 D(97,98,99,100) -138.9981 -DE/DX = 0.0 ! ! D636 D(97,98,99,118) 21.9701 -DE/DX = 0.0 ! ! D637 D(98,99,100,81) 0.3287 -DE/DX = 0.0 ! ! D638 D(98,99,100,101) 161.7066 -DE/DX = 0.0 ! ! D639 D(118,99,100,81) -160.8903 -DE/DX = 0.0 ! ! D640 D(118,99,100,101) 0.4876 -DE/DX = 0.0 ! ! D641 D(98,99,118,117) -22.2602 -DE/DX = 0.0 ! ! D642 D(98,99,118,119) 176.7678 -DE/DX = 0.0 ! ! D643 D(100,99,118,117) 138.7919 -DE/DX = 0.0 ! ! D644 D(100,99,118,119) -22.18 -DE/DX = 0.0 ! ! D645 D(81,100,101,102) 21.3211 -DE/DX = 0.0 ! ! D646 D(81,100,101,120) -177.3045 -DE/DX = 0.0 ! ! D647 D(99,100,101,102) -139.8631 -DE/DX = 0.0 ! ! D648 D(99,100,101,120) 21.5113 -DE/DX = 0.0 ! ! D649 D(100,101,102,83) -0.0992 -DE/DX = 0.0 ! ! D650 D(100,101,102,103) 161.2263 -DE/DX = 0.0 ! ! D651 D(120,101,102,83) -161.5676 -DE/DX = 0.0 ! ! D652 D(120,101,102,103) -0.2422 -DE/DX = 0.0 ! ! D653 D(100,101,120,119) -21.7387 -DE/DX = 0.0 ! ! D654 D(100,101,120,121) 178.4061 -DE/DX = 0.0 ! ! D655 D(102,101,120,119) 139.4005 -DE/DX = 0.0 ! ! D656 D(102,101,120,121) -20.4548 -DE/DX = 0.0 ! ! D657 D(83,102,103,104) 22.1128 -DE/DX = 0.0 ! ! D658 D(83,102,103,122) -178.2134 -DE/DX = 0.0 ! ! D659 D(101,102,103,104) -138.9143 -DE/DX = 0.0 ! ! D660 D(101,102,103,122) 20.7595 -DE/DX = 0.0 ! ! D661 D(102,103,104,105) -0.2951 -DE/DX = 0.0 ! ! D662 D(102,103,104,123) 158.0215 -DE/DX = 0.0 ! ! D663 D(122,103,104,105) -158.8191 -DE/DX = 0.0 ! ! D664 D(122,103,104,123) -0.5025 -DE/DX = 0.0 ! ! D665 D(102,103,122,121) -20.8398 -DE/DX = 0.0 ! ! D666 D(102,103,122,131) 168.2738 -DE/DX = 0.0 ! ! D667 D(104,103,122,121) 137.9428 -DE/DX = 0.0 ! ! D668 D(104,103,122,131) -32.9436 -DE/DX = 0.0 ! ! D669 D(103,104,105,84) -21.9675 -DE/DX = 0.0 ! ! D670 D(103,104,105,106) 138.6148 -DE/DX = 0.0 ! ! D671 D(123,104,105,84) 178.5533 -DE/DX = 0.0 ! ! D672 D(123,104,105,106) -20.8644 -DE/DX = 0.0 ! ! D673 D(103,104,123,124) -137.411 -DE/DX = 0.0 ! ! D674 D(103,104,123,133) 33.3089 -DE/DX = 0.0 ! ! D675 D(105,104,123,124) 21.1968 -DE/DX = 0.0 ! ! D676 D(105,104,123,133) -168.0833 -DE/DX = 0.0 ! ! D677 D(84,105,106,87) 0.2408 -DE/DX = 0.0 ! ! D678 D(84,105,106,107) 160.7 -DE/DX = 0.0 ! ! D679 D(104,105,106,87) -160.7136 -DE/DX = 0.0 ! ! D680 D(104,105,106,107) -0.2544 -DE/DX = 0.0 ! ! D681 D(87,106,107,108) 22.0787 -DE/DX = 0.0 ! ! D682 D(87,106,107,124) -178.6954 -DE/DX = 0.0 ! ! D683 D(105,106,107,108) -137.9562 -DE/DX = 0.0 ! ! D684 D(105,106,107,124) 21.2697 -DE/DX = 0.0 ! ! D685 D(106,107,108,109) 0.5631 -DE/DX = 0.0 ! ! D686 D(106,107,108,125) 158.8864 -DE/DX = 0.0 ! ! D687 D(124,107,108,109) -157.5573 -DE/DX = 0.0 ! ! D688 D(124,107,108,125) 0.7659 -DE/DX = 0.0 ! ! D689 D(106,107,124,123) -21.4591 -DE/DX = 0.0 ! ! D690 D(106,107,124,134) 167.9745 -DE/DX = 0.0 ! ! D691 D(108,107,124,123) 136.9501 -DE/DX = 0.0 ! ! D692 D(108,107,124,134) -33.6163 -DE/DX = 0.0 ! ! D693 D(107,108,109,88) -22.3221 -DE/DX = 0.0 ! ! D694 D(107,108,109,110) 139.0533 -DE/DX = 0.0 ! ! D695 D(125,108,109,88) 178.2201 -DE/DX = 0.0 ! ! D696 D(125,108,109,110) -20.4044 -DE/DX = 0.0 ! ! D697 D(107,108,125,126) -137.696 -DE/DX = 0.0 ! ! D698 D(107,108,125,135) 33.1599 -DE/DX = 0.0 ! ! D699 D(109,108,125,126) 20.8472 -DE/DX = 0.0 ! ! D700 D(109,108,125,135) -168.297 -DE/DX = 0.0 ! ! D701 D(88,109,110,91) -0.3022 -DE/DX = 0.0 ! ! D702 D(88,109,110,111) 161.4277 -DE/DX = 0.0 ! ! D703 D(108,109,110,91) -161.9646 -DE/DX = 0.0 ! ! D704 D(108,109,110,111) -0.2348 -DE/DX = 0.0 ! ! D705 D(91,110,111,112) 22.0126 -DE/DX = 0.0 ! ! D706 D(91,110,111,126) -177.8321 -DE/DX = 0.0 ! ! D707 D(109,110,111,112) -139.4539 -DE/DX = 0.0 ! ! D708 D(109,110,111,126) 20.7014 -DE/DX = 0.0 ! ! D709 D(110,111,112,113) -0.3279 -DE/DX = 0.0 ! ! D710 D(110,111,112,127) 158.3472 -DE/DX = 0.0 ! ! D711 D(126,111,112,113) -159.3362 -DE/DX = 0.0 ! ! D712 D(126,111,112,127) -0.6611 -DE/DX = 0.0 ! ! D713 D(110,111,126,125) -20.7948 -DE/DX = 0.0 ! ! D714 D(110,111,126,136) 168.1934 -DE/DX = 0.0 ! ! D715 D(112,111,126,125) 138.4748 -DE/DX = 0.0 ! ! D716 D(112,111,126,136) -32.5371 -DE/DX = 0.0 ! ! D717 D(111,112,113,92) -21.8165 -DE/DX = 0.0 ! ! D718 D(111,112,113,114) 138.8827 -DE/DX = 0.0 ! ! D719 D(127,112,113,92) 178.3778 -DE/DX = 0.0 ! ! D720 D(127,112,113,114) -20.9229 -DE/DX = 0.0 ! ! D721 D(111,112,127,128) -137.7054 -DE/DX = 0.0 ! ! D722 D(111,112,127,137) 33.0849 -DE/DX = 0.0 ! ! D723 D(113,112,127,128) 21.2615 -DE/DX = 0.0 ! ! D724 D(113,112,127,137) -167.9483 -DE/DX = 0.0 ! ! D725 D(92,113,114,95) 0.0221 -DE/DX = 0.0 ! ! D726 D(92,113,114,115) 160.8761 -DE/DX = 0.0 ! ! D727 D(112,113,114,95) -161.0054 -DE/DX = 0.0 ! ! D728 D(112,113,114,115) -0.1514 -DE/DX = 0.0 ! ! D729 D(95,114,115,116) 22.2021 -DE/DX = 0.0 ! ! D730 D(95,114,115,128) -178.3116 -DE/DX = 0.0 ! ! D731 D(113,114,115,116) -138.3331 -DE/DX = 0.0 ! ! D732 D(113,114,115,128) 21.1532 -DE/DX = 0.0 ! ! D733 D(114,115,116,117) 0.2244 -DE/DX = 0.0 ! ! D734 D(114,115,116,129) 158.6007 -DE/DX = 0.0 ! ! D735 D(128,115,116,117) -158.1297 -DE/DX = 0.0 ! ! D736 D(128,115,116,129) 0.2467 -DE/DX = 0.0 ! ! D737 D(114,115,128,127) -21.3575 -DE/DX = 0.0 ! ! D738 D(114,115,128,138) 167.8632 -DE/DX = 0.0 ! ! D739 D(116,115,128,127) 137.2701 -DE/DX = 0.0 ! ! D740 D(116,115,128,138) -33.5091 -DE/DX = 0.0 ! ! D741 D(115,116,117,96) -22.4432 -DE/DX = 0.0 ! ! D742 D(115,116,117,118) 138.2572 -DE/DX = 0.0 ! ! D743 D(129,116,117,96) 178.0343 -DE/DX = 0.0 ! ! D744 D(129,116,117,118) -21.2653 -DE/DX = 0.0 ! ! D745 D(115,116,129,130) -137.2947 -DE/DX = 0.0 ! ! D746 D(115,116,129,139) 33.5934 -DE/DX = 0.0 ! ! D747 D(117,116,129,130) 21.3445 -DE/DX = 0.0 ! ! D748 D(117,116,129,139) -167.7674 -DE/DX = 0.0 ! ! D749 D(96,117,118,99) 0.2454 -DE/DX = 0.0 ! ! D750 D(96,117,118,119) 161.3108 -DE/DX = 0.0 ! ! D751 D(116,117,118,99) -160.7562 -DE/DX = 0.0 ! ! D752 D(116,117,118,119) 0.3091 -DE/DX = 0.0 ! ! D753 D(99,118,119,120) 21.7419 -DE/DX = 0.0 ! ! D754 D(99,118,119,130) -178.4329 -DE/DX = 0.0 ! ! D755 D(117,118,119,120) -138.987 -DE/DX = 0.0 ! ! D756 D(117,118,119,130) 20.8382 -DE/DX = 0.0 ! ! D757 D(118,119,120,101) 0.1524 -DE/DX = 0.0 ! ! D758 D(118,119,120,121) 158.862 -DE/DX = 0.0 ! ! D759 D(130,119,120,101) -158.5449 -DE/DX = 0.0 ! ! D760 D(130,119,120,121) 0.1646 -DE/DX = 0.0 ! ! D761 D(118,119,130,129) -21.302 -DE/DX = 0.0 ! ! D762 D(118,119,130,140) 167.8736 -DE/DX = 0.0 ! ! D763 D(120,119,130,129) 137.6745 -DE/DX = 0.0 ! ! D764 D(120,119,130,140) -33.1498 -DE/DX = 0.0 ! ! D765 D(101,120,121,122) 20.8893 -DE/DX = 0.0 ! ! D766 D(101,120,121,132) -168.2747 -DE/DX = 0.0 ! ! D767 D(119,120,121,122) -138.0925 -DE/DX = 0.0 ! ! D768 D(119,120,121,132) 32.7434 -DE/DX = 0.0 ! ! D769 D(120,121,122,103) -0.123 -DE/DX = 0.0 ! ! D770 D(120,121,122,131) 170.8536 -DE/DX = 0.0 ! ! D771 D(132,121,122,103) -171.0527 -DE/DX = 0.0 ! ! D772 D(132,121,122,131) -0.0761 -DE/DX = 0.0 ! ! D773 D(104,123,124,107) 0.0494 -DE/DX = 0.0 ! ! D774 D(104,123,124,134) 170.7057 -DE/DX = 0.0 ! ! D775 D(133,123,124,107) -170.7656 -DE/DX = 0.0 ! ! D776 D(133,123,124,134) -0.1093 -DE/DX = 0.0 ! ! D777 D(108,125,126,111) -0.089 -DE/DX = 0.0 ! ! D778 D(108,125,126,136) 171.0106 -DE/DX = 0.0 ! ! D779 D(135,125,126,111) -171.0364 -DE/DX = 0.0 ! ! D780 D(135,125,126,136) 0.0631 -DE/DX = 0.0 ! ! D781 D(112,127,128,115) 0.0015 -DE/DX = 0.0 ! ! D782 D(112,127,128,138) 170.8664 -DE/DX = 0.0 ! ! D783 D(137,127,128,115) -170.878 -DE/DX = 0.0 ! ! D784 D(137,127,128,138) -0.0131 -DE/DX = 0.0 ! ! D785 D(116,129,130,119) 0.0782 -DE/DX = 0.0 ! ! D786 D(116,129,130,140) 170.9895 -DE/DX = 0.0 ! ! D787 D(139,129,130,119) -170.8969 -DE/DX = 0.0 ! ! D788 D(139,129,130,140) 0.0144 -DE/DX = 0.0 ! ! D789 D(156,151,152,153) -3.0767 -DE/DX = 0.0 ! ! D790 D(156,151,152,162) 179.4196 -DE/DX = 0.0 ! ! D791 D(161,151,152,153) 171.7939 -DE/DX = 0.0 ! ! D792 D(161,151,152,162) -5.7098 -DE/DX = 0.0 ! ! D793 D(152,151,156,155) 0.0424 -DE/DX = 0.0 ! ! D794 D(152,151,156,160) -179.2647 -DE/DX = 0.0 ! ! D795 D(161,151,156,155) -174.873 -DE/DX = 0.0 ! ! D796 D(161,151,156,160) 5.8199 -DE/DX = 0.0 ! ! D797 D(152,151,161,65) -76.2286 -DE/DX = 0.0 ! ! D798 D(152,151,161,163) 35.4396 -DE/DX = 0.0 ! ! D799 D(152,151,161,164) 168.8691 -DE/DX = 0.0 ! ! D800 D(156,151,161,65) 98.5489 -DE/DX = 0.0 ! ! D801 D(156,151,161,163) -149.7829 -DE/DX = 0.0 ! ! D802 D(156,151,161,164) -16.3534 -DE/DX = 0.0 ! ! D803 D(151,152,153,154) 3.8765 -DE/DX = 0.0 ! ! D804 D(151,152,153,157) -177.6956 -DE/DX = 0.0 ! ! D805 D(162,152,153,154) -178.5517 -DE/DX = 0.0 ! ! D806 D(162,152,153,157) -0.1239 -DE/DX = 0.0 ! ! D807 D(151,152,162,165) 174.9011 -DE/DX = 0.0 ! ! D808 D(151,152,162,166) -9.9205 -DE/DX = 0.0 ! ! D809 D(153,152,162,165) -2.5443 -DE/DX = 0.0 ! ! D810 D(153,152,162,166) 172.6341 -DE/DX = 0.0 ! ! D811 D(152,153,154,155) -1.5542 -DE/DX = 0.0 ! ! D812 D(152,153,154,158) 178.6203 -DE/DX = 0.0 ! ! D813 D(157,153,154,155) -179.9414 -DE/DX = 0.0 ! ! D814 D(157,153,154,158) 0.2331 -DE/DX = 0.0 ! ! D815 D(153,154,155,156) -1.651 -DE/DX = 0.0 ! ! D816 D(153,154,155,159) 179.3369 -DE/DX = 0.0 ! ! D817 D(158,154,155,156) 178.1755 -DE/DX = 0.0 ! ! D818 D(158,154,155,159) -0.8366 -DE/DX = 0.0 ! ! D819 D(154,155,156,151) 2.3905 -DE/DX = 0.0 ! ! D820 D(154,155,156,160) -178.3139 -DE/DX = 0.0 ! ! D821 D(159,155,156,151) -178.6018 -DE/DX = 0.0 ! ! D822 D(159,155,156,160) 0.6937 -DE/DX = 0.0 ! ! D823 D(151,161,163,44) -147.7379 -DE/DX = 0.0 ! ! D824 D(151,161,163,45) -144.1389 -DE/DX = 0.0 ! ! D825 D(164,161,163,44) 77.2922 -DE/DX = 0.0 ! ! D826 D(164,161,163,45) 80.8911 -DE/DX = 0.0 ! ! D827 D(152,162,166,47) 95.7278 -DE/DX = 0.0 ! ! D828 D(152,162,166,66) 73.0788 -DE/DX = 0.0 ! ! D829 D(165,162,166,47) -88.9146 -DE/DX = 0.0 ! ! D830 D(165,162,166,66) -111.5636 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C138H28 Framework group C1[X(C138H28)] Deg. of freedom 492 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.463586 0.272283 -3.528087 2 6 0 -7.395924 1.595985 -3.147878 3 6 0 -6.168257 2.153780 -2.668587 4 6 0 -6.124922 3.052103 -1.518531 5 6 0 -7.306408 3.418871 -0.799093 6 6 0 -7.301669 3.460711 0.579111 7 6 0 -6.115781 3.137761 1.313089 8 6 0 -6.156436 2.307664 2.513507 9 6 0 -7.382870 1.783364 3.029787 10 6 0 -7.454000 0.484640 3.488869 11 6 0 -6.301171 -0.362034 3.457576 12 6 0 -6.378876 -1.761944 3.058346 13 6 0 -7.613715 -2.369127 2.661828 14 6 0 -7.659849 -3.217373 1.576890 15 6 0 -6.473416 -3.505489 0.827920 16 6 0 -6.473467 -3.547111 -0.629025 17 6 0 -7.660071 -3.306350 -1.393883 18 6 0 -7.615414 -2.524960 -2.528007 19 6 0 -6.381959 -1.939477 -2.960279 20 6 0 -6.307924 -0.567853 -3.448180 21 6 0 -5.045794 0.085205 -3.416063 22 6 0 -4.976033 1.469162 -3.022422 23 6 0 -3.701709 1.993854 -2.607676 24 6 0 -3.660078 2.875510 -1.497637 25 6 0 -4.891966 3.192745 -0.828833 26 6 0 -4.886186 3.237467 0.611427 27 6 0 -3.646303 2.957080 1.288073 28 6 0 -3.690144 2.133786 2.448995 29 6 0 -4.963055 1.640214 2.899080 30 6 0 -5.037201 0.283797 3.381852 31 6 0 -3.834351 -0.501469 3.392685 32 6 0 -3.909477 -1.868451 3.011876 33 6 0 -5.186605 -2.399888 2.622712 34 6 0 -5.234599 -3.289039 1.488433 35 6 0 -4.002547 -3.591581 0.812293 36 6 0 -4.002876 -3.628985 -0.607795 37 6 0 -5.234657 -3.365775 -1.300206 38 6 0 -5.188172 -2.544399 -2.484706 39 6 0 -3.911746 -2.032123 -2.903099 40 6 0 -3.838767 -0.692882 -3.371001 41 6 0 -2.565765 -0.037439 -3.396749 42 6 0 -2.494681 1.344053 -2.999861 43 6 0 -1.239377 1.889295 -2.589388 44 6 0 -1.203953 2.818021 -1.512169 45 6 0 -2.410100 3.108132 -0.842865 46 6 0 -2.405385 3.139462 0.606866 47 6 0 -1.187539 2.830604 1.270604 48 6 0 -1.232802 1.996548 2.435157 49 6 0 -2.487821 1.498509 2.883671 50 6 0 -2.560873 0.149353 3.380302 51 6 0 -1.376493 -0.633562 3.409106 52 6 0 -1.451332 -2.019704 3.029886 53 6 0 -2.708585 -2.548267 2.631428 54 6 0 -2.755979 -3.438156 1.499341 55 6 0 -1.543654 -3.750300 0.826070 56 6 0 -1.544708 -3.787214 -0.613110 57 6 0 -2.756563 -3.510913 -1.301576 58 6 0 -2.710492 -2.684376 -2.480787 59 6 0 -1.454641 -2.174712 -2.906042 60 6 0 -1.380990 -0.815304 -3.368081 61 6 0 -0.107095 -0.153622 -3.360474 62 6 0 -0.033827 1.211601 -2.973818 63 6 0 1.236807 1.755808 -2.586633 64 6 0 1.299920 2.685258 -1.511340 65 6 0 0.075763 3.232624 -0.875098 66 6 0 0.059628 3.031845 0.605627 67 6 0 1.274732 2.704455 1.272623 68 6 0 1.230401 1.868574 2.437745 69 6 0 -0.031604 1.354249 2.864429 70 6 0 -0.102929 0.019918 3.364549 71 6 0 1.093903 -0.763751 3.409901 72 6 0 1.021907 -2.150520 3.030760 73 6 0 -0.246007 -2.681421 2.622490 74 6 0 -0.292366 -3.562716 1.502592 75 6 0 0.932306 -3.882021 0.827332 76 6 0 0.930886 -3.919820 -0.611915 77 6 0 -0.294771 -3.634264 -1.300026 78 6 0 -0.250343 -2.813676 -2.463301 79 6 0 1.015596 -2.307435 -2.905282 80 6 0 1.088460 -0.948164 -3.367769 81 6 0 2.349569 -0.301387 -3.394001 82 6 0 2.426333 1.079422 -2.996766 83 6 0 3.695015 1.594997 -2.599863 84 6 0 3.745547 2.475976 -1.490521 85 6 0 2.526551 2.842697 -0.838830 86 6 0 2.519751 2.884639 0.609835 87 6 0 3.734340 2.569466 1.293567 88 6 0 3.689112 1.745413 2.452748 89 6 0 2.424623 1.240011 2.886187 90 6 0 2.354154 -0.109489 3.380436 91 6 0 3.552031 -0.891759 3.394412 92 6 0 3.482407 -2.258762 3.014030 93 6 0 2.216332 -2.808504 2.632730 94 6 0 2.170321 -3.698827 1.501578 95 6 0 3.394487 -3.984297 0.816079 96 6 0 3.392175 -4.023704 -0.603837 97 6 0 2.165957 -3.774275 -1.299197 98 6 0 2.209342 -2.948792 -2.478976 99 6 0 3.474004 -2.428873 -2.900470 100 6 0 3.545430 -1.089344 -3.367453 101 6 0 4.828769 -0.444651 -3.409509 102 6 0 4.906843 0.937864 -3.013167 103 6 0 6.164417 1.491109 -2.656359 104 6 0 6.214725 2.391297 -1.508163 105 6 0 5.002892 2.664354 -0.821590 106 6 0 4.998210 2.715662 0.618810 107 6 0 6.209198 2.485744 1.322356 108 6 0 6.159560 1.656465 2.521990 109 6 0 4.901429 1.119437 2.905318 110 6 0 4.830886 -0.238169 3.386378 111 6 0 6.019248 -1.014283 3.463169 112 6 0 5.948979 -2.413872 3.063284 113 6 0 4.696265 -2.922829 2.627007 114 6 0 4.650862 -3.813130 1.493360 115 6 0 5.860429 -4.160140 0.834266 116 6 0 5.857318 -4.205301 -0.622142 117 6 0 4.645506 -3.894672 -1.295354 118 6 0 4.687957 -3.074804 -2.481154 119 6 0 5.940165 -2.600669 -2.954872 120 6 0 6.014126 -1.228869 -3.441091 121 6 0 7.252973 -0.516573 -3.517758 122 6 0 7.326377 0.806084 -3.134860 123 6 0 7.427788 2.632936 -0.787455 124 6 0 7.424786 2.679375 0.590200 125 6 0 7.323029 1.005220 3.041500 126 6 0 7.255519 -0.293974 3.498504 127 6 0 7.113367 -3.148541 2.667994 128 6 0 7.070351 -3.997860 1.583933 129 6 0 7.063545 -4.095294 -1.386620 130 6 0 7.103576 -3.315383 -2.521783 131 1 0 8.300579 1.276948 -3.060503 132 1 0 8.171392 -1.050581 -3.735619 133 1 0 8.378035 2.631132 -1.310254 134 1 0 8.372882 2.711102 1.115849 135 1 0 8.295182 1.475755 2.942745 136 1 0 8.175714 -0.810788 3.748125 137 1 0 8.072120 -2.929311 3.124982 138 1 0 7.996195 -4.425423 1.214982 139 1 0 7.989624 -4.504310 -0.997743 140 1 0 8.060211 -3.130347 -2.997985 141 1 0 -8.433493 -0.161574 -3.745254 142 1 0 -8.314419 2.168121 -3.075433 143 1 0 -8.250526 3.518766 -1.323388 144 1 0 -8.242521 3.591243 1.102444 145 1 0 -8.300055 2.352895 2.926869 146 1 0 -8.424624 0.067824 3.734365 147 1 0 -8.544297 -2.050815 3.118758 148 1 0 -8.625371 -3.544651 1.207057 149 1 0 -8.625024 -3.613664 -1.005895 150 1 0 -8.546468 -2.237704 -3.004143 151 6 0 1.210368 5.782327 -0.640425 152 6 0 1.232198 6.086686 0.786393 153 6 0 2.459892 6.612984 1.337831 154 6 0 3.538797 6.894575 0.547217 155 6 0 3.488578 6.641792 -0.852932 156 6 0 2.363482 6.080073 -1.412686 157 1 0 2.494719 6.805708 2.407049 158 1 0 4.442095 7.310638 0.984883 159 1 0 4.347219 6.879038 -1.474259 160 1 0 2.338694 5.863028 -2.477518 161 6 0 0.102157 5.099465 -1.233550 162 6 0 0.158607 5.844166 1.610710 163 1 0 -0.883381 5.324065 -0.833220 164 1 0 0.097406 5.090393 -2.322430 165 1 0 0.242795 6.007612 2.681195 166 1 0 -0.818534 5.561908 1.246351 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0215058 0.0113371 0.0103128 1\1\GINC-CX1-15-1-3\FTS\ONIOM(B3LYP/6-31G(d):B3LYP/6-31G)\Mixed\C138H2 8\WH1413\05-Mar-2016\0\\# opt=(calcfc,ts,noeigen) freq=sortmodes oniom (b3lyp/6-31g(d):b3lyp/6-31g) geom=connectivity\\quino TS opt freq B3/1 11\\0,1\C,7.4641208559,0.2926578425,3.5272698542\C,7.3972271118,1.6133 294383,3.1365324059\C,6.1698647641,2.1680241603,2.6528830345\C,6.12699 6867,3.0571834318,1.4957100489\C,7.3086578964,3.4175020007,0.773307119 1\C,7.3038597732,3.4483646935,-0.6051864102\C,6.1177344929,3.120287722 6,-1.3365022432\C,6.1578198178,2.2806308093,-2.5302720833\C,7.38390917 33,1.7515015926,-3.042428495\C,7.4542338219,0.4491199073,-3.4911547074 \C,6.3009010968,-0.3965878428,-3.4530529368\C,6.377793163,-1.793319570 4,-3.0426888511\C,7.6122935544,-2.398063723,-2.641416987\C,7.657986383 9,-3.2376678614,-1.5497588474\C,6.4714271172,-3.5190991164,-0.79845129 96\C,6.4715417895,-3.5491148412,0.6587799194\C,7.658336668,-3.30297891 01,1.4216292329\C,7.6142153624,-2.5125530393,2.5494952855\C,6.38113697 73,-1.9229071923,2.9771592503\C,6.3079516776,-0.547395873,3.4541222539 \C,5.0462104692,0.1061402819,3.4168759505\C,4.9772533519,1.4869592156, 3.0122265083\C,3.7032179709,2.0090938574,2.5933854951\C,3.6620463593,2 .8819035246,1.4763611342\C,4.8940827498,3.1930639379,0.8049822579\C,4. 888241882,3.226315504,-0.6355880211\C,3.6481502401,2.941290165,-1.3099 088431\C,3.6914286124,2.1087485332,-2.4642386786\C,4.9640168294,1.6108 455822,-2.9104488932\C,5.0373217268,0.2505819379,-3.382405657\C,3.8340 022742,-0.5340254678,-3.3869153134\C,3.9083344374,-1.8979761462,-2.995 2337265\C,5.1851675746,-2.4270604902,-2.6019202117\C,5.2326989464,-3.3 071759792,-1.4605976839\C,4.0005083717,-3.6035854085,-0.7820000302\C,4 .0009011726,-3.6296765064,0.6383415099\C,5.2328814349,-3.3616966292,1. 3285644865\C,5.1869594769,-2.5308837907,2.506486227\C,3.9108661179,-2. 0145276366,2.9208576023\C,3.8387162832,-0.6715586726,3.3780810313\C,2. 5661073439,-0.0151698856,3.3986778818\C,2.4958256071,1.3631588439,2.99 08025371\C,1.2408221092,1.9058656026,2.576069348\C,1.2058883053,2.8260 022012,1.4914894334\C,2.4121678477,3.1100505671,0.8198272079\C,2.40738 34606,3.1298349826,-0.6301066711\C,1.1893123628,2.8164278222,-1.291295 0319\C,1.2340051865,1.9730951827,-2.4491699059\C,2.488698897,1.4707480 482,-2.8937727083\C,2.5609142725,0.1176361894,-3.3796453196\C,1.376064 812,-0.6647752503,-3.4021455725\C,1.4500978886,-2.0478972502,-3.011900 4849\C,2.7070587352,-2.5740211279,-2.6093149215\C,2.7539897184,-3.4548 924549,-1.4701775803\C,1.5415194145,-3.760938047,-0.7943736419\C,1.542 6389786,-3.7863872176,0.6450541092\C,2.7547014339,-3.5053362215,1.3312 293808\C,2.7091963169,-2.669405053,2.5038213655\C,1.4536756931,-2.1556 183585,2.9250738138\C,1.3808664754,-0.7925288933,3.3762739864\C,0.1073 668229,-0.1301670246,3.3634685283\C,0.034891227,1.2319765372,2.9659534 445\C,-1.2354413642,1.7738420163,2.5745174066\C,-1.298063626,2.6947350 304,1.4918577678\C,-0.0736186624,3.236282533,0.8512073516\C,-0.0576942 217,3.023706138,-0.6278719695\C,-1.2730339276,2.6917400884,-1.29217090 08\C,-1.2292740817,1.8465788162,-2.4505999671\C,0.0323979044,1.3281164 315,-2.8732446076\C,0.1028939907,-0.0101992308,-3.362723796\C,-1.09440 84542,-0.7934875424,-3.4017645205\C,-1.0232192344,-2.1772358347,-3.011 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,2.507713955\C,-5.9413803073,-2.5767485307,2.9777114368\C,-6.014491349 ,-1.2010743757,3.4529918675\C,-7.2529078363,-0.4874495113,3.5240518711 \C,-7.3255441662,0.8321590323,3.1306343006\C,-7.4260064165,2.640315004 8,0.7687567845\C,-7.4230598289,2.6757765181,-0.6092244605\C,-7.3224538 6,0.9820880124,-3.047116814\C,-7.2557485644,-0.3207450108,-3.493761002 9\C,-7.1152518303,-3.1686909757,-2.6405463953\C,-7.0726784428,-4.00937 32442,-1.5497571506\C,-7.0657494802,-4.0831456892,1.4214771361\C,-7.10 52449244,-3.2941930881,2.5503938648\H,-8.2994687082,1.3029988133,3.052 5830555\H,-8.1716322355,-1.0191561538,3.7462107373\H,-8.3762225886,2.6 432436283,1.2916071226\H,-8.3711688303,2.7038833531,-1.1350556377\H,-8 .2943186061,1.453976731,-2.9520585089\H,-8.1762674527,-0.838979908,-3. 7392052447\H,-8.0739022526,-2.9525343669,-3.099212967\H,-7.9987550912, -4.4334295828,-1.1773595087\H,-7.9920959522,-4.4946921862,1.0359224379 \H,-8.0617399793,-3.1047977278,3.0251613095\H,8.4337820195,-0.14003576 24,3.7478313571\H,8.3160594347,2.1843207744,3.059480532\H,8.2528668961 ,3.5210046329,1.2967365252\H,8.2447581786,3.5741608781,-1.1295959178\H ,8.3014403232,2.3212856914,-2.944101709\H,8.4245940236,0.0297804518,-3 .7333770652\H,8.5430378233,-2.0839590609,-3.1009194935\H,8.6233355405, -3.5625672362,-1.1773846937\H,8.6230820114,-3.6139507356,1.0360468898\ H,8.5454701585,-2.2220706737,3.0232755973\C,-1.2067131714,5.7847142386 ,0.5962955583\C,-1.2284478173,6.077710818,-0.8329007575\C,-2.455861004 1,6.6003340501,-1.388443868\C,-3.5345493357,6.8888593469,-0.6000378867 \C,-3.4843958879,6.6472079675,0.8020779337\C,-2.3596022091,6.089292027 6,1.3662251088\H,-2.490637976,6.7845564287,-2.4591613878\H,-4.43762459 17,7.3019630749,-1.0409535673\H,-4.3428568608,6.8899095067,1.421543551 6\H,-2.334878685,5.8807215211,2.4327510261\C,-0.0988741794,5.105935461 8,1.1947791804\C,-0.1550522791,5.8279904057,-1.6553192833\H,0.88677280 31,5.3267496097,0.7926170703\H,-0.0940628144,5.105534395,2.283696412\H ,-0.2392083149,5.9829545938,-2.7270680888\H,0.8219418458,5.5480591705, -1.2887789147\\Version=EM64L-G09RevC.01\HF=-924.9886068\RMSD=4.134e-09 \RMSF=5.634e-06\Dipole=-0.3007353,1.1456165,-0.029338\PG=C01 [X(C138H2 8)]\\@ THE ... SCIENTISTS WERE WRONG ... THE MOST PERSISTENT PRINCIPLES OF THE UNIVERSE WERE ACCIDENT AND ERROR. -- FRANK HERBERT IN DUNE Job cpu time: 6 days 7 hours 41 minutes 57.4 seconds. File lengths (MBytes): RWF= 36897 Int= 0 D2E= 0 Chk= 265 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 5 07:52:47 2016. Link1: Proceeding to internal job step number 2. ---------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk ONIOM(B3LYP/6-31G(d):B 3LYP/6-31G) Freq ---------------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1,52=2/1,3; 2/12=2,40=1/2; 1/5=1,10=4,11=1,30=1,38=1,52=2,53=3172/20; 3/5=1,6=6,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=-2/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/7=1,10=1,25=1,33=-1,91=3/1,2,3,16; 1/5=1,10=4,11=1,30=1,52=2,53=2032/20; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=-2/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/7=1,10=1,25=1,33=-1,91=3/1,2,3,16; 1/5=1,10=4,11=1,30=1,52=2,53=1022/20; 3/5=1,6=6,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=-2/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/7=1,10=1,25=1,33=-1,91=3/1,2,3,16; 1/5=1,10=4,11=1,30=1,52=2,53=3016/20; 7/8=1,9=1,25=1,44=-1,91=3/16; 1/5=1,10=4,11=1,30=1,52=2/3; 99//99; ONIOM: restoring gridpoint 3 on chk file. Structure from the checkpoint file: /work/wh1413/55CNT/TS/quino/quino_aTS_B3111.chk ------------------------ quino TS opt freq B3/111 ------------------------ Charge = 0 Multiplicity = 1 for low level calculation on real system. Charge = 0 Multiplicity = 1 for high level calculation on model system. Charge = 0 Multiplicity = 1 for low level calculation on model system. Redundant internal coordinates found in file. C,0,7.4641208559,0.2926578425,3.5272698542 C,0,7.3972271118,1.6133294383,3.1365324059 C,0,6.1698647641,2.1680241603,2.6528830345 C,0,6.126996867,3.0571834318,1.4957100489 C,0,7.3086578964,3.4175020007,0.7733071191 C,0,7.3038597732,3.4483646935,-0.6051864102 C,0,6.1177344929,3.1202877226,-1.3365022432 C,0,6.1578198178,2.2806308093,-2.5302720833 C,0,7.3839091733,1.7515015926,-3.042428495 C,0,7.4542338219,0.4491199073,-3.4911547074 C,0,6.3009010968,-0.3965878428,-3.4530529368 C,0,6.377793163,-1.7933195704,-3.0426888511 C,0,7.6122935544,-2.398063723,-2.641416987 C,0,7.6579863839,-3.2376678614,-1.5497588474 C,0,6.4714271172,-3.5190991164,-0.7984512996 C,0,6.4715417895,-3.5491148412,0.6587799194 C,0,7.658336668,-3.3029789101,1.4216292329 C,0,7.6142153624,-2.5125530393,2.5494952855 C,0,6.3811369773,-1.9229071923,2.9771592503 C,0,6.3079516776,-0.547395873,3.4541222539 C,0,5.0462104692,0.1061402819,3.4168759505 C,0,4.9772533519,1.4869592156,3.0122265083 C,0,3.7032179709,2.0090938574,2.5933854951 C,0,3.6620463593,2.8819035246,1.4763611342 C,0,4.8940827498,3.1930639379,0.8049822579 C,0,4.888241882,3.226315504,-0.6355880211 C,0,3.6481502401,2.941290165,-1.3099088431 C,0,3.6914286124,2.1087485332,-2.4642386786 C,0,4.9640168294,1.6108455822,-2.9104488932 C,0,5.0373217268,0.2505819379,-3.382405657 C,0,3.8340022742,-0.5340254678,-3.3869153134 C,0,3.9083344374,-1.8979761462,-2.9952337265 C,0,5.1851675746,-2.4270604902,-2.6019202117 C,0,5.2326989464,-3.3071759792,-1.4605976839 C,0,4.0005083717,-3.6035854085,-0.7820000302 C,0,4.0009011726,-3.6296765064,0.6383415099 C,0,5.2328814349,-3.3616966292,1.3285644865 C,0,5.1869594769,-2.5308837907,2.506486227 C,0,3.9108661179,-2.0145276366,2.9208576023 C,0,3.8387162832,-0.6715586726,3.3780810313 C,0,2.5661073439,-0.0151698856,3.3986778818 C,0,2.4958256071,1.3631588439,2.9908025371 C,0,1.2408221092,1.9058656026,2.576069348 C,0,1.2058883053,2.8260022012,1.4914894334 C,0,2.4121678477,3.1100505671,0.8198272079 C,0,2.4073834606,3.1298349826,-0.6301066711 C,0,1.1893123628,2.8164278222,-1.2912950319 C,0,1.2340051865,1.9730951827,-2.4491699059 C,0,2.488698897,1.4707480482,-2.8937727083 C,0,2.5609142725,0.1176361894,-3.3796453196 C,0,1.376064812,-0.6647752503,-3.4021455725 C,0,1.4500978886,-2.0478972502,-3.0119004849 C,0,2.7070587352,-2.5740211279,-2.6093149215 C,0,2.7539897184,-3.4548924549,-1.4701775803 C,0,1.5415194145,-3.760938047,-0.7943736419 C,0,1.5426389786,-3.7863872176,0.6450541092 C,0,2.7547014339,-3.5053362215,1.3312293808 C,0,2.7091963169,-2.669405053,2.5038213655 C,0,1.4536756931,-2.1556183585,2.9250738138 C,0,1.3808664754,-0.7925288933,3.3762739864 C,0,0.1073668229,-0.1301670246,3.3634685283 C,0,0.034891227,1.2319765372,2.9659534445 C,0,-1.2354413642,1.7738420163,2.5745174066 C,0,-1.298063626,2.6947350304,1.4918577678 C,0,-0.0736186624,3.236282533,0.8512073516 C,0,-0.0576942217,3.023706138,-0.6278719695 C,0,-1.2730339276,2.6917400884,-1.2921709008 C,0,-1.2292740817,1.8465788162,-2.4505999671 C,0,0.0323979044,1.3281164315,-2.8732446076 C,0,0.1028939907,-0.0101992308,-3.362723796 C,0,-1.0944084542,-0.7934875424,-3.4017645205 C,0,-1.0232192344,-2.1772358347,-3.0115933848 C,0,0.2444019913,-2.7056259561,-2.5991785413 C,0,0.2903025829,-3.5780004443,-1.4722984116 C,0,-0.9345190158,-3.8911839133,-0.794447925 C,0,-0.9330338122,-3.9175180452,0.6450548224 C,0,0.2928362703,-3.6272232707,1.3308000236 C,0,0.248968953,-2.7973686474,2.4875048223 C,0,-1.016640288,-2.286865543,2.9255099147 C,0,-1.0886634445,-0.9239096145,3.3771590936 C,0,-2.34938379,-0.2761904509,3.3983085533 C,0,-2.425346047,1.1014561939,2.9900917831 C,0,-3.6937436077,1.6146129505,2.5891661609 C,0,-3.7438169659,2.4867568161,1.4728441555 C,0,-2.5246419328,2.8475459775,0.8181838598 C,0,-2.5179046558,2.8779430299,-0.6307691615 C,0,-3.7327238282,2.5580603162,-1.3119003416 C,0,-3.6880587068,1.7247733577,-2.4644832577 C,0,-2.4238981555,1.2151779322,-2.8939539252 C,0,-2.3542666505,-0.138258141,-3.3774415928 C,0,-3.5526124044,-0.9198972586,-3.3851181135 C,0,-3.4837817483,-2.2838687537,-2.9938627543 C,0,-2.2180127409,-2.8313136258,-2.6082670831 C,0,-2.1724651995,-3.7126252592,-1.4700618669 C,0,-3.3967593045,-3.9918931751,-0.782241777 C,0,-3.3943845699,-4.019989889,0.6379425516 C,0,-2.1679759525,-3.7657634787,1.3312250481 C,0,-2.2107950034,-2.9308833703,2.5043940023 C,0,-3.4751198695,-2.4068669269,2.9218041152 C,0,-3.5457172703,-1.0636176675,3.3781052682 C,0,-4.8286680836,-0.4178427828,3.4150965662 C,0,-4.9059389494,0.9615179467,3.0077590992 C,0,-6.1632044669,1.5126552179,2.646626024 C,0,-6.2130438872,2.4036983838,1.4912985924 C,0,-5.0010891976,2.6705528904,0.8025050704 C,0,-4.9964651223,2.7103829524,-0.638258946 C,0,-6.2076324737,2.4755922488,-1.3398832762 C,0,-6.1585635713,1.636754509,-2.532876275 C,0,-4.900777155,1.0959377883,-2.9119841023 C,0,-4.8310754871,-0.2654993749,-3.3822190127 C,0,-6.0199062912,-1.0414889208,-3.4527586273 C,0,-5.9504492951,-2.4378902026,-3.0417414325 C,0,-4.6980136047,-2.9441052206,-2.6014950595 C,0,-4.6530733519,-3.8253745622,-1.4607946299 C,0,-5.8628072295,-4.1664001244,-0.7988888599 C,0,-5.8596349497,-4.1999599646,0.6578327213 C,0,-4.6475958911,-3.8847042228,1.3284801607 C,0,-4.6894849324,-3.0553911036,2.507713955 C,0,-5.9413803073,-2.5767485307,2.9777114368 C,0,-6.014491349,-1.2010743757,3.4529918675 C,0,-7.2529078363,-0.4874495113,3.5240518711 C,0,-7.3255441662,0.8321590323,3.1306343006 C,0,-7.4260064165,2.6403150048,0.7687567845 C,0,-7.4230598289,2.6757765181,-0.6092244605 C,0,-7.32245386,0.9820880124,-3.047116814 C,0,-7.2557485644,-0.3207450108,-3.4937610029 C,0,-7.1152518303,-3.1686909757,-2.6405463953 C,0,-7.0726784428,-4.0093732442,-1.5497571506 C,0,-7.0657494802,-4.0831456892,1.4214771361 C,0,-7.1052449244,-3.2941930881,2.5503938648 H,0,-8.2994687082,1.3029988133,3.0525830555 H,0,-8.1716322355,-1.0191561538,3.7462107373 H,0,-8.3762225886,2.6432436283,1.2916071226 H,0,-8.3711688303,2.7038833531,-1.1350556377 H,0,-8.2943186061,1.453976731,-2.9520585089 H,0,-8.1762674527,-0.838979908,-3.7392052447 H,0,-8.0739022526,-2.9525343669,-3.099212967 H,0,-7.9987550912,-4.4334295828,-1.1773595087 H,0,-7.9920959522,-4.4946921862,1.0359224379 H,0,-8.0617399793,-3.1047977278,3.0251613095 H,0,8.4337820195,-0.1400357624,3.7478313571 H,0,8.3160594347,2.1843207744,3.059480532 H,0,8.2528668961,3.5210046329,1.2967365252 H,0,8.2447581786,3.5741608781,-1.1295959178 H,0,8.3014403232,2.3212856914,-2.944101709 H,0,8.4245940236,0.0297804518,-3.7333770652 H,0,8.5430378233,-2.0839590609,-3.1009194935 H,0,8.6233355405,-3.5625672362,-1.1773846937 H,0,8.6230820114,-3.6139507356,1.0360468898 H,0,8.5454701585,-2.2220706737,3.0232755973 C,0,-1.2067131714,5.7847142386,0.5962955583 C,0,-1.2284478173,6.077710818,-0.8329007575 C,0,-2.4558610041,6.6003340501,-1.388443868 C,0,-3.5345493357,6.8888593469,-0.6000378867 C,0,-3.4843958879,6.6472079675,0.8020779337 C,0,-2.3596022091,6.0892920276,1.3662251088 H,0,-2.490637976,6.7845564287,-2.4591613878 H,0,-4.4376245917,7.3019630749,-1.0409535673 H,0,-4.3428568608,6.8899095067,1.4215435516 H,0,-2.334878685,5.8807215211,2.4327510261 C,0,-0.0988741794,5.1059354618,1.1947791804 C,0,-0.1550522791,5.8279904057,-1.6553192833 H,0,0.8867728031,5.3267496097,0.7926170703 H,0,-0.0940628144,5.105534395,2.283696412 H,0,-0.2392083149,5.9829545938,-2.7270680888 H,0,0.8219418458,5.5480591705,-1.2887789147 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3789 calculate D2E/DX2 analytically ! ! R2 R(1,20) 1.431 calculate D2E/DX2 analytically ! ! R3 R(1,141) 1.0845 calculate D2E/DX2 analytically ! ! R4 R(2,3) 1.4311 calculate D2E/DX2 analytically ! ! R5 R(2,142) 1.0845 calculate D2E/DX2 analytically ! ! R6 R(3,4) 1.46 calculate D2E/DX2 analytically ! ! R7 R(3,22) 1.4196 calculate D2E/DX2 analytically ! ! R8 R(4,5) 1.4311 calculate D2E/DX2 analytically ! ! R9 R(4,25) 1.4197 calculate D2E/DX2 analytically ! ! R10 R(5,6) 1.3788 calculate D2E/DX2 analytically ! ! R11 R(5,143) 1.0845 calculate D2E/DX2 analytically ! ! R12 R(6,7) 1.4316 calculate D2E/DX2 analytically ! ! R13 R(6,144) 1.0845 calculate D2E/DX2 analytically ! ! R14 R(7,8) 1.46 calculate D2E/DX2 analytically ! ! R15 R(7,26) 1.4192 calculate D2E/DX2 analytically ! ! R16 R(8,9) 1.4302 calculate D2E/DX2 analytically ! ! R17 R(8,29) 1.4207 calculate D2E/DX2 analytically ! ! R18 R(9,10) 1.3793 calculate D2E/DX2 analytically ! ! R19 R(9,145) 1.0845 calculate D2E/DX2 analytically ! ! R20 R(10,11) 1.4307 calculate D2E/DX2 analytically ! ! R21 R(10,146) 1.0845 calculate D2E/DX2 analytically ! ! R22 R(11,12) 1.4578 calculate D2E/DX2 analytically ! ! R23 R(11,30) 1.4214 calculate D2E/DX2 analytically ! ! R24 R(12,13) 1.432 calculate D2E/DX2 analytically ! ! R25 R(12,33) 1.4207 calculate D2E/DX2 analytically ! ! R26 R(13,14) 1.3779 calculate D2E/DX2 analytically ! ! R27 R(13,147) 1.0845 calculate D2E/DX2 analytically ! ! R28 R(14,15) 1.4323 calculate D2E/DX2 analytically ! ! R29 R(14,148) 1.0845 calculate D2E/DX2 analytically ! ! R30 R(15,16) 1.4575 calculate D2E/DX2 analytically ! ! R31 R(15,34) 1.4205 calculate D2E/DX2 analytically ! ! R32 R(16,17) 1.4321 calculate D2E/DX2 analytically ! ! R33 R(16,37) 1.4206 calculate D2E/DX2 analytically ! ! R34 R(17,18) 1.378 calculate D2E/DX2 analytically ! ! R35 R(17,149) 1.0845 calculate D2E/DX2 analytically ! ! R36 R(18,19) 1.4322 calculate D2E/DX2 analytically ! ! R37 R(18,150) 1.0845 calculate D2E/DX2 analytically ! ! R38 R(19,20) 1.4577 calculate D2E/DX2 analytically ! ! R39 R(19,38) 1.4203 calculate D2E/DX2 analytically ! ! R40 R(20,21) 1.4214 calculate D2E/DX2 analytically ! ! R41 R(21,22) 1.4405 calculate D2E/DX2 analytically ! ! R42 R(21,40) 1.4368 calculate D2E/DX2 analytically ! ! R43 R(22,23) 1.4392 calculate D2E/DX2 analytically ! ! R44 R(23,24) 1.4182 calculate D2E/DX2 analytically ! ! R45 R(23,42) 1.4258 calculate D2E/DX2 analytically ! ! R46 R(24,25) 1.4372 calculate D2E/DX2 analytically ! ! R47 R(24,45) 1.4301 calculate D2E/DX2 analytically ! ! R48 R(25,26) 1.441 calculate D2E/DX2 analytically ! ! R49 R(26,27) 1.4401 calculate D2E/DX2 analytically ! ! R50 R(27,28) 1.4239 calculate D2E/DX2 analytically ! ! R51 R(27,46) 1.4273 calculate D2E/DX2 analytically ! ! R52 R(28,29) 1.4375 calculate D2E/DX2 analytically ! ! R53 R(28,49) 1.4276 calculate D2E/DX2 analytically ! ! R54 R(29,30) 1.4417 calculate D2E/DX2 analytically ! ! R55 R(30,31) 1.4365 calculate D2E/DX2 analytically ! ! R56 R(31,32) 1.421 calculate D2E/DX2 analytically ! ! R57 R(31,50) 1.4302 calculate D2E/DX2 analytically ! ! R58 R(32,33) 1.437 calculate D2E/DX2 analytically ! ! R59 R(32,53) 1.4314 calculate D2E/DX2 analytically ! ! R60 R(33,34) 1.442 calculate D2E/DX2 analytically ! ! R61 R(34,35) 1.4376 calculate D2E/DX2 analytically ! ! R62 R(35,36) 1.4206 calculate D2E/DX2 analytically ! ! R63 R(35,54) 1.4316 calculate D2E/DX2 analytically ! ! R64 R(36,37) 1.4374 calculate D2E/DX2 analytically ! ! R65 R(36,57) 1.4313 calculate D2E/DX2 analytically ! ! R66 R(37,38) 1.4422 calculate D2E/DX2 analytically ! ! R67 R(38,39) 1.4376 calculate D2E/DX2 analytically ! ! R68 R(39,40) 1.4205 calculate D2E/DX2 analytically ! ! R69 R(39,58) 1.4307 calculate D2E/DX2 analytically ! ! R70 R(40,41) 1.4321 calculate D2E/DX2 analytically ! ! R71 R(41,42) 1.4391 calculate D2E/DX2 analytically ! ! R72 R(41,60) 1.4176 calculate D2E/DX2 analytically ! ! R73 R(42,43) 1.4288 calculate D2E/DX2 analytically ! ! R74 R(43,44) 1.4227 calculate D2E/DX2 analytically ! ! R75 R(43,62) 1.4354 calculate D2E/DX2 analytically ! ! R76 R(44,45) 1.4096 calculate D2E/DX2 analytically ! ! R77 R(44,65) 1.4884 calculate D2E/DX2 analytically ! ! R78 R(44,163) 2.6161 calculate D2E/DX2 analytically ! ! R79 R(45,46) 1.4501 calculate D2E/DX2 analytically ! ! R80 R(45,163) 2.691 calculate D2E/DX2 analytically ! ! R81 R(46,47) 1.4209 calculate D2E/DX2 analytically ! ! R82 R(47,48) 1.4331 calculate D2E/DX2 analytically ! ! R83 R(47,66) 1.4276 calculate D2E/DX2 analytically ! ! R84 R(47,166) 2.7562 calculate D2E/DX2 analytically ! ! R85 R(48,49) 1.4228 calculate D2E/DX2 analytically ! ! R86 R(48,69) 1.4282 calculate D2E/DX2 analytically ! ! R87 R(49,50) 1.4395 calculate D2E/DX2 analytically ! ! R88 R(50,51) 1.4201 calculate D2E/DX2 analytically ! ! R89 R(51,52) 1.439 calculate D2E/DX2 analytically ! ! R90 R(51,70) 1.4321 calculate D2E/DX2 analytically ! ! R91 R(52,53) 1.4209 calculate D2E/DX2 analytically ! ! R92 R(52,73) 1.4341 calculate D2E/DX2 analytically ! ! R93 R(53,54) 1.4408 calculate D2E/DX2 analytically ! ! R94 R(54,55) 1.4214 calculate D2E/DX2 analytically ! ! R95 R(55,56) 1.4397 calculate D2E/DX2 analytically ! ! R96 R(55,74) 1.4348 calculate D2E/DX2 analytically ! ! R97 R(56,57) 1.4209 calculate D2E/DX2 analytically ! ! R98 R(56,77) 1.4344 calculate D2E/DX2 analytically ! ! R99 R(57,58) 1.4408 calculate D2E/DX2 analytically ! ! R100 R(58,59) 1.4205 calculate D2E/DX2 analytically ! ! R101 R(59,60) 1.4377 calculate D2E/DX2 analytically ! ! R102 R(59,78) 1.4334 calculate D2E/DX2 analytically ! ! R103 R(60,61) 1.4355 calculate D2E/DX2 analytically ! ! R104 R(61,62) 1.4208 calculate D2E/DX2 analytically ! ! R105 R(61,80) 1.4355 calculate D2E/DX2 analytically ! ! R106 R(62,63) 1.4355 calculate D2E/DX2 analytically ! ! R107 R(63,64) 1.4227 calculate D2E/DX2 analytically ! ! R108 R(63,82) 1.4285 calculate D2E/DX2 analytically ! ! R109 R(64,65) 1.4842 calculate D2E/DX2 analytically ! ! R110 R(64,85) 1.4077 calculate D2E/DX2 analytically ! ! R111 R(65,66) 1.4944 calculate D2E/DX2 analytically ! ! R112 R(65,161) 1.9011 calculate D2E/DX2 analytically ! ! R113 R(65,163) 2.3013 calculate D2E/DX2 analytically ! ! R114 R(65,164) 2.3551 calculate D2E/DX2 analytically ! ! R115 R(66,67) 1.4243 calculate D2E/DX2 analytically ! ! R116 R(66,166) 2.7537 calculate D2E/DX2 analytically ! ! R117 R(67,68) 1.4346 calculate D2E/DX2 analytically ! ! R118 R(67,86) 1.4219 calculate D2E/DX2 analytically ! ! R119 R(68,69) 1.428 calculate D2E/DX2 analytically ! ! R120 R(68,89) 1.4221 calculate D2E/DX2 analytically ! ! R121 R(69,70) 1.4268 calculate D2E/DX2 analytically ! ! R122 R(70,71) 1.4313 calculate D2E/DX2 analytically ! ! R123 R(71,72) 1.4395 calculate D2E/DX2 analytically ! ! R124 R(71,90) 1.4203 calculate D2E/DX2 analytically ! ! R125 R(72,73) 1.4339 calculate D2E/DX2 analytically ! ! R126 R(72,93) 1.4206 calculate D2E/DX2 analytically ! ! R127 R(73,74) 1.4258 calculate D2E/DX2 analytically ! ! R128 R(74,75) 1.4345 calculate D2E/DX2 analytically ! ! R129 R(75,76) 1.4397 calculate D2E/DX2 analytically ! ! R130 R(75,94) 1.4216 calculate D2E/DX2 analytically ! ! R131 R(76,77) 1.4343 calculate D2E/DX2 analytically ! ! R132 R(76,97) 1.4209 calculate D2E/DX2 analytically ! ! R133 R(77,78) 1.4243 calculate D2E/DX2 analytically ! ! R134 R(78,79) 1.4333 calculate D2E/DX2 analytically ! ! R135 R(79,80) 1.4376 calculate D2E/DX2 analytically ! ! R136 R(79,98) 1.4206 calculate D2E/DX2 analytically ! ! R137 R(80,81) 1.4175 calculate D2E/DX2 analytically ! ! R138 R(81,82) 1.4389 calculate D2E/DX2 analytically ! ! R139 R(81,100) 1.4324 calculate D2E/DX2 analytically ! ! R140 R(82,83) 1.4258 calculate D2E/DX2 analytically ! ! R141 R(83,84) 1.4175 calculate D2E/DX2 analytically ! ! R142 R(83,102) 1.4392 calculate D2E/DX2 analytically ! ! R143 R(84,85) 1.4301 calculate D2E/DX2 analytically ! ! R144 R(84,105) 1.4366 calculate D2E/DX2 analytically ! ! R145 R(85,86) 1.4493 calculate D2E/DX2 analytically ! ! R146 R(86,87) 1.429 calculate D2E/DX2 analytically ! ! R147 R(87,88) 1.423 calculate D2E/DX2 analytically ! ! R148 R(87,106) 1.4402 calculate D2E/DX2 analytically ! ! R149 R(88,89) 1.4291 calculate D2E/DX2 analytically ! ! R150 R(88,109) 1.4375 calculate D2E/DX2 analytically ! ! R151 R(89,90) 1.4389 calculate D2E/DX2 analytically ! ! R152 R(90,91) 1.4308 calculate D2E/DX2 analytically ! ! R153 R(91,92) 1.4206 calculate D2E/DX2 analytically ! ! R154 R(91,110) 1.4362 calculate D2E/DX2 analytically ! ! R155 R(92,93) 1.432 calculate D2E/DX2 analytically ! ! R156 R(92,113) 1.4367 calculate D2E/DX2 analytically ! ! R157 R(93,94) 1.4402 calculate D2E/DX2 analytically ! ! R158 R(94,95) 1.4318 calculate D2E/DX2 analytically ! ! R159 R(95,96) 1.4205 calculate D2E/DX2 analytically ! ! R160 R(95,114) 1.4375 calculate D2E/DX2 analytically ! ! R161 R(96,97) 1.4316 calculate D2E/DX2 analytically ! ! R162 R(96,117) 1.4372 calculate D2E/DX2 analytically ! ! R163 R(97,98) 1.4405 calculate D2E/DX2 analytically ! ! R164 R(98,99) 1.4309 calculate D2E/DX2 analytically ! ! R165 R(99,100) 1.4204 calculate D2E/DX2 analytically ! ! R166 R(99,118) 1.4376 calculate D2E/DX2 analytically ! ! R167 R(100,101) 1.4368 calculate D2E/DX2 analytically ! ! R168 R(101,102) 1.4403 calculate D2E/DX2 analytically ! ! R169 R(101,120) 1.4216 calculate D2E/DX2 analytically ! ! R170 R(102,103) 1.4195 calculate D2E/DX2 analytically ! ! R171 R(103,104) 1.4599 calculate D2E/DX2 analytically ! ! R172 R(103,122) 1.4312 calculate D2E/DX2 analytically ! ! R173 R(104,105) 1.4193 calculate D2E/DX2 analytically ! ! R174 R(104,123) 1.4315 calculate D2E/DX2 analytically ! ! R175 R(105,106) 1.4413 calculate D2E/DX2 analytically ! ! R176 R(106,107) 1.4193 calculate D2E/DX2 analytically ! ! R177 R(107,108) 1.4592 calculate D2E/DX2 analytically ! ! R178 R(107,124) 1.4322 calculate D2E/DX2 analytically ! ! R179 R(108,109) 1.4206 calculate D2E/DX2 analytically ! ! R180 R(108,125) 1.431 calculate D2E/DX2 analytically ! ! R181 R(109,110) 1.442 calculate D2E/DX2 analytically ! ! R182 R(110,111) 1.4214 calculate D2E/DX2 analytically ! ! R183 R(111,112) 1.4573 calculate D2E/DX2 analytically ! ! R184 R(111,126) 1.4312 calculate D2E/DX2 analytically ! ! R185 R(112,113) 1.4208 calculate D2E/DX2 analytically ! ! R186 R(112,127) 1.4324 calculate D2E/DX2 analytically ! ! R187 R(113,114) 1.4422 calculate D2E/DX2 analytically ! ! R188 R(114,115) 1.4205 calculate D2E/DX2 analytically ! ! R189 R(115,116) 1.4571 calculate D2E/DX2 analytically ! ! R190 R(115,128) 1.4326 calculate D2E/DX2 analytically ! ! R191 R(116,117) 1.4206 calculate D2E/DX2 analytically ! ! R192 R(116,129) 1.4323 calculate D2E/DX2 analytically ! ! R193 R(117,118) 1.4423 calculate D2E/DX2 analytically ! ! R194 R(118,119) 1.4203 calculate D2E/DX2 analytically ! ! R195 R(119,120) 1.4573 calculate D2E/DX2 analytically ! ! R196 R(119,130) 1.4324 calculate D2E/DX2 analytically ! ! R197 R(120,121) 1.4311 calculate D2E/DX2 analytically ! ! R198 R(121,122) 1.3789 calculate D2E/DX2 analytically ! ! R199 R(121,132) 1.0845 calculate D2E/DX2 analytically ! ! R200 R(122,131) 1.0846 calculate D2E/DX2 analytically ! ! R201 R(123,124) 1.3784 calculate D2E/DX2 analytically ! ! R202 R(123,133) 1.0846 calculate D2E/DX2 analytically ! ! R203 R(124,134) 1.0845 calculate D2E/DX2 analytically ! ! R204 R(125,126) 1.3789 calculate D2E/DX2 analytically ! ! R205 R(125,135) 1.0845 calculate D2E/DX2 analytically ! ! R206 R(126,136) 1.0845 calculate D2E/DX2 analytically ! ! R207 R(127,128) 1.3778 calculate D2E/DX2 analytically ! ! R208 R(127,137) 1.0845 calculate D2E/DX2 analytically ! ! R209 R(128,138) 1.0845 calculate D2E/DX2 analytically ! ! R210 R(129,130) 1.3778 calculate D2E/DX2 analytically ! ! R211 R(129,139) 1.0845 calculate D2E/DX2 analytically ! ! R212 R(130,140) 1.0845 calculate D2E/DX2 analytically ! ! R213 R(151,152) 1.4591 calculate D2E/DX2 analytically ! ! R214 R(151,156) 1.4194 calculate D2E/DX2 analytically ! ! R215 R(151,161) 1.4305 calculate D2E/DX2 analytically ! ! R216 R(152,153) 1.4451 calculate D2E/DX2 analytically ! ! R217 R(152,162) 1.3751 calculate D2E/DX2 analytically ! ! R218 R(153,154) 1.3669 calculate D2E/DX2 analytically ! ! R219 R(153,157) 1.087 calculate D2E/DX2 analytically ! ! R220 R(154,155) 1.4237 calculate D2E/DX2 analytically ! ! R221 R(154,158) 1.0866 calculate D2E/DX2 analytically ! ! R222 R(155,156) 1.3765 calculate D2E/DX2 analytically ! ! R223 R(155,159) 1.0861 calculate D2E/DX2 analytically ! ! R224 R(156,160) 1.087 calculate D2E/DX2 analytically ! ! R225 R(161,163) 1.0872 calculate D2E/DX2 analytically ! ! R226 R(161,164) 1.0889 calculate D2E/DX2 analytically ! ! R227 R(162,165) 1.0862 calculate D2E/DX2 analytically ! ! R228 R(162,166) 1.0804 calculate D2E/DX2 analytically ! ! A1 A(2,1,20) 120.5689 calculate D2E/DX2 analytically ! ! A2 A(2,1,141) 118.8912 calculate D2E/DX2 analytically ! ! A3 A(20,1,141) 119.9057 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.5715 calculate D2E/DX2 analytically ! ! A5 A(1,2,142) 118.9004 calculate D2E/DX2 analytically ! ! A6 A(3,2,142) 119.9025 calculate D2E/DX2 analytically ! ! A7 A(2,3,4) 121.9454 calculate D2E/DX2 analytically ! ! A8 A(2,3,22) 116.6796 calculate D2E/DX2 analytically ! ! A9 A(4,3,22) 117.9141 calculate D2E/DX2 analytically ! ! A10 A(3,4,5) 121.9512 calculate D2E/DX2 analytically ! ! A11 A(3,4,25) 117.9957 calculate D2E/DX2 analytically ! ! A12 A(5,4,25) 116.5748 calculate D2E/DX2 analytically ! ! A13 A(4,5,6) 120.4925 calculate D2E/DX2 analytically ! ! A14 A(4,5,143) 119.9517 calculate D2E/DX2 analytically ! ! A15 A(6,5,143) 118.9076 calculate D2E/DX2 analytically ! ! A16 A(5,6,7) 120.5624 calculate D2E/DX2 analytically ! ! A17 A(5,6,144) 118.882 calculate D2E/DX2 analytically ! ! A18 A(7,6,144) 119.8948 calculate D2E/DX2 analytically ! ! A19 A(6,7,8) 121.7853 calculate D2E/DX2 analytically ! ! A20 A(6,7,26) 116.6395 calculate D2E/DX2 analytically ! ! A21 A(8,7,26) 118.0703 calculate D2E/DX2 analytically ! ! A22 A(7,8,9) 121.9435 calculate D2E/DX2 analytically ! ! A23 A(7,8,29) 117.8307 calculate D2E/DX2 analytically ! ! A24 A(9,8,29) 116.7513 calculate D2E/DX2 analytically ! ! A25 A(8,9,10) 120.6325 calculate D2E/DX2 analytically ! ! A26 A(8,9,145) 119.8963 calculate D2E/DX2 analytically ! ! A27 A(10,9,145) 118.8447 calculate D2E/DX2 analytically ! ! A28 A(9,10,11) 120.5565 calculate D2E/DX2 analytically ! ! A29 A(9,10,146) 118.9068 calculate D2E/DX2 analytically ! ! A30 A(11,10,146) 119.913 calculate D2E/DX2 analytically ! ! A31 A(10,11,12) 122.0959 calculate D2E/DX2 analytically ! ! A32 A(10,11,30) 116.6673 calculate D2E/DX2 analytically ! ! A33 A(12,11,30) 117.9773 calculate D2E/DX2 analytically ! ! A34 A(11,12,13) 121.9349 calculate D2E/DX2 analytically ! ! A35 A(11,12,33) 118.0643 calculate D2E/DX2 analytically ! ! A36 A(13,12,33) 116.6392 calculate D2E/DX2 analytically ! ! A37 A(12,13,14) 120.5234 calculate D2E/DX2 analytically ! ! A38 A(12,13,147) 119.9217 calculate D2E/DX2 analytically ! ! A39 A(14,13,147) 118.9272 calculate D2E/DX2 analytically ! ! A40 A(13,14,15) 120.5176 calculate D2E/DX2 analytically ! ! A41 A(13,14,148) 118.9525 calculate D2E/DX2 analytically ! ! A42 A(15,14,148) 119.8962 calculate D2E/DX2 analytically ! ! A43 A(14,15,16) 121.8976 calculate D2E/DX2 analytically ! ! A44 A(14,15,34) 116.6531 calculate D2E/DX2 analytically ! ! A45 A(16,15,34) 117.9811 calculate D2E/DX2 analytically ! ! A46 A(15,16,17) 121.9433 calculate D2E/DX2 analytically ! ! A47 A(15,16,37) 117.9438 calculate D2E/DX2 analytically ! ! A48 A(17,16,37) 116.6636 calculate D2E/DX2 analytically ! ! A49 A(16,17,18) 120.5333 calculate D2E/DX2 analytically ! ! A50 A(16,17,149) 119.9024 calculate D2E/DX2 analytically ! ! A51 A(18,17,149) 118.9455 calculate D2E/DX2 analytically ! ! A52 A(17,18,19) 120.541 calculate D2E/DX2 analytically ! ! A53 A(17,18,150) 118.9295 calculate D2E/DX2 analytically ! ! A54 A(19,18,150) 119.9082 calculate D2E/DX2 analytically ! ! A55 A(18,19,20) 121.9678 calculate D2E/DX2 analytically ! ! A56 A(18,19,38) 116.6617 calculate D2E/DX2 analytically ! ! A57 A(20,19,38) 118.044 calculate D2E/DX2 analytically ! ! A58 A(1,20,19) 122.0124 calculate D2E/DX2 analytically ! ! A59 A(1,20,21) 116.6544 calculate D2E/DX2 analytically ! ! A60 A(19,20,21) 118.0239 calculate D2E/DX2 analytically ! ! A61 A(20,21,22) 119.3775 calculate D2E/DX2 analytically ! ! A62 A(20,21,40) 119.857 calculate D2E/DX2 analytically ! ! A63 A(22,21,40) 118.1006 calculate D2E/DX2 analytically ! ! A64 A(3,22,21) 119.3902 calculate D2E/DX2 analytically ! ! A65 A(3,22,23) 119.7342 calculate D2E/DX2 analytically ! ! A66 A(21,22,23) 118.1569 calculate D2E/DX2 analytically ! ! A67 A(22,23,24) 118.5687 calculate D2E/DX2 analytically ! ! A68 A(22,23,42) 120.2757 calculate D2E/DX2 analytically ! ! A69 A(24,23,42) 118.2791 calculate D2E/DX2 analytically ! ! A70 A(23,24,25) 118.4447 calculate D2E/DX2 analytically ! ! A71 A(23,24,45) 119.0216 calculate D2E/DX2 analytically ! ! A72 A(25,24,45) 120.0143 calculate D2E/DX2 analytically ! ! A73 A(4,25,24) 119.7658 calculate D2E/DX2 analytically ! ! A74 A(4,25,26) 119.4796 calculate D2E/DX2 analytically ! ! A75 A(24,25,26) 117.9398 calculate D2E/DX2 analytically ! ! A76 A(7,26,25) 119.2422 calculate D2E/DX2 analytically ! ! A77 A(7,26,27) 119.9982 calculate D2E/DX2 analytically ! ! A78 A(25,26,27) 117.8432 calculate D2E/DX2 analytically ! ! A79 A(26,27,28) 117.9799 calculate D2E/DX2 analytically ! ! A80 A(26,27,46) 119.9621 calculate D2E/DX2 analytically ! ! A81 A(28,27,46) 119.3259 calculate D2E/DX2 analytically ! ! A82 A(27,28,29) 118.7546 calculate D2E/DX2 analytically ! ! A83 A(27,28,49) 118.6596 calculate D2E/DX2 analytically ! ! A84 A(29,28,49) 119.8432 calculate D2E/DX2 analytically ! ! A85 A(8,29,28) 119.837 calculate D2E/DX2 analytically ! ! A86 A(8,29,30) 119.3215 calculate D2E/DX2 analytically ! ! A87 A(28,29,30) 118.2571 calculate D2E/DX2 analytically ! ! A88 A(11,30,29) 119.41 calculate D2E/DX2 analytically ! ! A89 A(11,30,31) 119.723 calculate D2E/DX2 analytically ! ! A90 A(29,30,31) 118.2796 calculate D2E/DX2 analytically ! ! A91 A(30,31,32) 118.6571 calculate D2E/DX2 analytically ! ! A92 A(30,31,50) 119.7858 calculate D2E/DX2 analytically ! ! A93 A(32,31,50) 118.8492 calculate D2E/DX2 analytically ! ! A94 A(31,32,33) 118.3805 calculate D2E/DX2 analytically ! ! A95 A(31,32,53) 118.9291 calculate D2E/DX2 analytically ! ! A96 A(33,32,53) 119.8674 calculate D2E/DX2 analytically ! ! A97 A(12,33,32) 119.786 calculate D2E/DX2 analytically ! ! A98 A(12,33,34) 119.3503 calculate D2E/DX2 analytically ! ! A99 A(32,33,34) 118.0754 calculate D2E/DX2 analytically ! ! A100 A(15,34,33) 119.2572 calculate D2E/DX2 analytically ! ! A101 A(15,34,35) 119.7788 calculate D2E/DX2 analytically ! ! A102 A(33,34,35) 118.1117 calculate D2E/DX2 analytically ! ! A103 A(34,35,36) 118.3926 calculate D2E/DX2 analytically ! ! A104 A(34,35,54) 119.8667 calculate D2E/DX2 analytically ! ! A105 A(36,35,54) 118.8664 calculate D2E/DX2 analytically ! ! A106 A(35,36,37) 118.4854 calculate D2E/DX2 analytically ! ! A107 A(35,36,57) 118.8282 calculate D2E/DX2 analytically ! ! A108 A(37,36,57) 119.8423 calculate D2E/DX2 analytically ! ! A109 A(16,37,36) 119.7588 calculate D2E/DX2 analytically ! ! A110 A(16,37,38) 119.2662 calculate D2E/DX2 analytically ! ! A111 A(36,37,38) 118.1855 calculate D2E/DX2 analytically ! ! A112 A(19,38,37) 119.3734 calculate D2E/DX2 analytically ! ! A113 A(19,38,39) 119.8057 calculate D2E/DX2 analytically ! ! A114 A(37,38,39) 118.0733 calculate D2E/DX2 analytically ! ! A115 A(38,39,40) 118.5178 calculate D2E/DX2 analytically ! ! A116 A(38,39,58) 119.8108 calculate D2E/DX2 analytically ! ! A117 A(40,39,58) 118.942 calculate D2E/DX2 analytically ! ! A118 A(21,40,39) 118.5377 calculate D2E/DX2 analytically ! ! A119 A(21,40,41) 119.8911 calculate D2E/DX2 analytically ! ! A120 A(39,40,41) 118.8881 calculate D2E/DX2 analytically ! ! A121 A(40,41,42) 118.5751 calculate D2E/DX2 analytically ! ! A122 A(40,41,60) 119.4343 calculate D2E/DX2 analytically ! ! A123 A(42,41,60) 118.6779 calculate D2E/DX2 analytically ! ! A124 A(23,42,41) 118.1336 calculate D2E/DX2 analytically ! ! A125 A(23,42,43) 119.3937 calculate D2E/DX2 analytically ! ! A126 A(41,42,43) 119.2708 calculate D2E/DX2 analytically ! ! A127 A(42,43,44) 119.241 calculate D2E/DX2 analytically ! ! A128 A(42,43,62) 118.7352 calculate D2E/DX2 analytically ! ! A129 A(44,43,62) 119.3444 calculate D2E/DX2 analytically ! ! A130 A(43,44,45) 118.2003 calculate D2E/DX2 analytically ! ! A131 A(43,44,65) 121.8236 calculate D2E/DX2 analytically ! ! A132 A(43,44,163) 145.5745 calculate D2E/DX2 analytically ! ! A133 A(45,44,65) 118.3677 calculate D2E/DX2 analytically ! ! A134 A(24,45,44) 119.8027 calculate D2E/DX2 analytically ! ! A135 A(24,45,46) 117.6511 calculate D2E/DX2 analytically ! ! A136 A(24,45,163) 129.1582 calculate D2E/DX2 analytically ! ! A137 A(44,45,46) 118.449 calculate D2E/DX2 analytically ! ! A138 A(46,45,163) 88.6695 calculate D2E/DX2 analytically ! ! A139 A(27,46,45) 118.1361 calculate D2E/DX2 analytically ! ! A140 A(27,46,47) 119.6326 calculate D2E/DX2 analytically ! ! A141 A(45,46,47) 117.7159 calculate D2E/DX2 analytically ! ! A142 A(46,47,48) 118.6201 calculate D2E/DX2 analytically ! ! A143 A(46,47,66) 120.034 calculate D2E/DX2 analytically ! ! A144 A(46,47,166) 83.9866 calculate D2E/DX2 analytically ! ! A145 A(48,47,66) 119.2174 calculate D2E/DX2 analytically ! ! A146 A(48,47,166) 126.022 calculate D2E/DX2 analytically ! ! A147 A(47,48,49) 119.1922 calculate D2E/DX2 analytically ! ! A148 A(47,48,69) 118.6471 calculate D2E/DX2 analytically ! ! A149 A(49,48,69) 119.3223 calculate D2E/DX2 analytically ! ! A150 A(28,49,48) 119.4153 calculate D2E/DX2 analytically ! ! A151 A(28,49,50) 118.6438 calculate D2E/DX2 analytically ! ! A152 A(48,49,50) 118.7898 calculate D2E/DX2 analytically ! ! A153 A(31,50,49) 118.3377 calculate D2E/DX2 analytically ! ! A154 A(31,50,51) 119.4448 calculate D2E/DX2 analytically ! ! A155 A(49,50,51) 118.7765 calculate D2E/DX2 analytically ! ! A156 A(50,51,52) 118.8388 calculate D2E/DX2 analytically ! ! A157 A(50,51,70) 119.3074 calculate D2E/DX2 analytically ! ! A158 A(52,51,70) 118.5275 calculate D2E/DX2 analytically ! ! A159 A(51,52,53) 118.5713 calculate D2E/DX2 analytically ! ! A160 A(51,52,73) 118.399 calculate D2E/DX2 analytically ! ! A161 A(53,52,73) 119.4975 calculate D2E/DX2 analytically ! ! A162 A(32,53,52) 119.4152 calculate D2E/DX2 analytically ! ! A163 A(32,53,54) 118.3318 calculate D2E/DX2 analytically ! ! A164 A(52,53,54) 118.6353 calculate D2E/DX2 analytically ! ! A165 A(35,54,53) 118.1599 calculate D2E/DX2 analytically ! ! A166 A(35,54,55) 119.4592 calculate D2E/DX2 analytically ! ! A167 A(53,54,55) 118.6699 calculate D2E/DX2 analytically ! ! A168 A(54,55,56) 118.588 calculate D2E/DX2 analytically ! ! A169 A(54,55,74) 119.4569 calculate D2E/DX2 analytically ! ! A170 A(56,55,74) 118.3823 calculate D2E/DX2 analytically ! ! A171 A(55,56,57) 118.6861 calculate D2E/DX2 analytically ! ! A172 A(55,56,77) 118.382 calculate D2E/DX2 analytically ! ! A173 A(57,56,77) 119.3685 calculate D2E/DX2 analytically ! ! A174 A(36,57,56) 119.4562 calculate D2E/DX2 analytically ! ! A175 A(36,57,58) 118.1575 calculate D2E/DX2 analytically ! ! A176 A(56,57,58) 118.7411 calculate D2E/DX2 analytically ! ! A177 A(39,58,57) 118.4436 calculate D2E/DX2 analytically ! ! A178 A(39,58,59) 119.366 calculate D2E/DX2 analytically ! ! A179 A(57,58,59) 118.6286 calculate D2E/DX2 analytically ! ! A180 A(58,59,60) 118.7357 calculate D2E/DX2 analytically ! ! A181 A(58,59,78) 119.3661 calculate D2E/DX2 analytically ! ! A182 A(60,59,78) 118.5372 calculate D2E/DX2 analytically ! ! A183 A(41,60,59) 118.851 calculate D2E/DX2 analytically ! ! A184 A(41,60,61) 119.265 calculate D2E/DX2 analytically ! ! A185 A(59,60,61) 118.6596 calculate D2E/DX2 analytically ! ! A186 A(60,61,62) 119.3477 calculate D2E/DX2 analytically ! ! A187 A(60,61,80) 118.9421 calculate D2E/DX2 analytically ! ! A188 A(62,61,80) 119.3583 calculate D2E/DX2 analytically ! ! A189 A(43,62,61) 118.8964 calculate D2E/DX2 analytically ! ! A190 A(43,62,63) 119.4848 calculate D2E/DX2 analytically ! ! A191 A(61,62,63) 118.9031 calculate D2E/DX2 analytically ! ! A192 A(62,63,64) 119.3931 calculate D2E/DX2 analytically ! ! A193 A(62,63,82) 118.694 calculate D2E/DX2 analytically ! ! A194 A(64,63,82) 119.2998 calculate D2E/DX2 analytically ! ! A195 A(63,64,65) 121.8923 calculate D2E/DX2 analytically ! ! A196 A(63,64,85) 118.2154 calculate D2E/DX2 analytically ! ! A197 A(65,64,85) 118.2058 calculate D2E/DX2 analytically ! ! A198 A(44,65,64) 115.0188 calculate D2E/DX2 analytically ! ! A199 A(44,65,66) 112.1728 calculate D2E/DX2 analytically ! ! A200 A(44,65,161) 101.8155 calculate D2E/DX2 analytically ! ! A201 A(44,65,164) 87.9708 calculate D2E/DX2 analytically ! ! A202 A(64,65,66) 112.5884 calculate D2E/DX2 analytically ! ! A203 A(64,65,161) 105.6559 calculate D2E/DX2 analytically ! ! A204 A(64,65,163) 133.3706 calculate D2E/DX2 analytically ! ! A205 A(64,65,164) 91.1398 calculate D2E/DX2 analytically ! ! A206 A(66,65,161) 108.5971 calculate D2E/DX2 analytically ! ! A207 A(66,65,163) 95.7147 calculate D2E/DX2 analytically ! ! A208 A(66,65,164) 135.6452 calculate D2E/DX2 analytically ! ! A209 A(163,65,164) 45.4214 calculate D2E/DX2 analytically ! ! A210 A(47,66,65) 119.3348 calculate D2E/DX2 analytically ! ! A211 A(47,66,67) 119.6542 calculate D2E/DX2 analytically ! ! A212 A(65,66,67) 119.0588 calculate D2E/DX2 analytically ! ! A213 A(65,66,166) 96.3471 calculate D2E/DX2 analytically ! ! A214 A(67,66,166) 111.9811 calculate D2E/DX2 analytically ! ! A215 A(66,67,68) 119.2025 calculate D2E/DX2 analytically ! ! A216 A(66,67,86) 119.9728 calculate D2E/DX2 analytically ! ! A217 A(68,67,86) 118.6493 calculate D2E/DX2 analytically ! ! A218 A(67,68,69) 118.6736 calculate D2E/DX2 analytically ! ! A219 A(67,68,89) 119.1881 calculate D2E/DX2 analytically ! ! A220 A(69,68,89) 119.2565 calculate D2E/DX2 analytically ! ! A221 A(48,69,68) 119.4393 calculate D2E/DX2 analytically ! ! A222 A(48,69,70) 118.9412 calculate D2E/DX2 analytically ! ! A223 A(68,69,70) 119.0615 calculate D2E/DX2 analytically ! ! A224 A(51,70,69) 118.8227 calculate D2E/DX2 analytically ! ! A225 A(51,70,71) 119.5239 calculate D2E/DX2 analytically ! ! A226 A(69,70,71) 118.7743 calculate D2E/DX2 analytically ! ! A227 A(70,71,72) 118.5101 calculate D2E/DX2 analytically ! ! A228 A(70,71,90) 119.2813 calculate D2E/DX2 analytically ! ! A229 A(72,71,90) 118.8627 calculate D2E/DX2 analytically ! ! A230 A(71,72,73) 118.4184 calculate D2E/DX2 analytically ! ! A231 A(71,72,93) 118.5531 calculate D2E/DX2 analytically ! ! A232 A(73,72,93) 119.485 calculate D2E/DX2 analytically ! ! A233 A(52,73,72) 119.4359 calculate D2E/DX2 analytically ! ! A234 A(52,73,74) 118.7503 calculate D2E/DX2 analytically ! ! A235 A(72,73,74) 118.7653 calculate D2E/DX2 analytically ! ! A236 A(55,74,73) 118.6534 calculate D2E/DX2 analytically ! ! A237 A(55,74,75) 119.5704 calculate D2E/DX2 analytically ! ! A238 A(73,74,75) 118.6562 calculate D2E/DX2 analytically ! ! A239 A(74,75,76) 118.3966 calculate D2E/DX2 analytically ! ! A240 A(74,75,94) 119.4425 calculate D2E/DX2 analytically ! ! A241 A(76,75,94) 118.5794 calculate D2E/DX2 analytically ! ! A242 A(75,76,77) 118.3722 calculate D2E/DX2 analytically ! ! A243 A(75,76,97) 118.6843 calculate D2E/DX2 analytically ! ! A244 A(77,76,97) 119.3618 calculate D2E/DX2 analytically ! ! A245 A(56,77,76) 119.5806 calculate D2E/DX2 analytically ! ! A246 A(56,77,78) 118.6683 calculate D2E/DX2 analytically ! ! A247 A(76,77,78) 118.6777 calculate D2E/DX2 analytically ! ! A248 A(59,78,77) 118.8746 calculate D2E/DX2 analytically ! ! A249 A(59,78,79) 119.3004 calculate D2E/DX2 analytically ! ! A250 A(77,78,79) 118.8762 calculate D2E/DX2 analytically ! ! A251 A(78,79,80) 118.5499 calculate D2E/DX2 analytically ! ! A252 A(78,79,98) 119.3544 calculate D2E/DX2 analytically ! ! A253 A(80,79,98) 118.738 calculate D2E/DX2 analytically ! ! A254 A(61,80,79) 118.6508 calculate D2E/DX2 analytically ! ! A255 A(61,80,81) 119.2415 calculate D2E/DX2 analytically ! ! A256 A(79,80,81) 118.8448 calculate D2E/DX2 analytically ! ! A257 A(80,81,82) 118.6994 calculate D2E/DX2 analytically ! ! A258 A(80,81,100) 119.4337 calculate D2E/DX2 analytically ! ! A259 A(82,81,100) 118.5716 calculate D2E/DX2 analytically ! ! A260 A(63,82,81) 119.2894 calculate D2E/DX2 analytically ! ! A261 A(63,82,83) 119.3274 calculate D2E/DX2 analytically ! ! A262 A(81,82,83) 118.1212 calculate D2E/DX2 analytically ! ! A263 A(82,83,84) 118.3146 calculate D2E/DX2 analytically ! ! A264 A(82,83,102) 120.2779 calculate D2E/DX2 analytically ! ! A265 A(84,83,102) 118.5886 calculate D2E/DX2 analytically ! ! A266 A(83,84,85) 119.0531 calculate D2E/DX2 analytically ! ! A267 A(83,84,105) 118.496 calculate D2E/DX2 analytically ! ! A268 A(85,84,105) 120.0141 calculate D2E/DX2 analytically ! ! A269 A(64,85,84) 119.7595 calculate D2E/DX2 analytically ! ! A270 A(64,85,86) 118.4683 calculate D2E/DX2 analytically ! ! A271 A(84,85,86) 117.835 calculate D2E/DX2 analytically ! ! A272 A(67,86,85) 117.7987 calculate D2E/DX2 analytically ! ! A273 A(67,86,87) 119.554 calculate D2E/DX2 analytically ! ! A274 A(85,86,87) 117.8975 calculate D2E/DX2 analytically ! ! A275 A(86,87,88) 119.3723 calculate D2E/DX2 analytically ! ! A276 A(86,87,106) 119.957 calculate D2E/DX2 analytically ! ! A277 A(88,87,106) 117.928 calculate D2E/DX2 analytically ! ! A278 A(87,88,89) 118.6861 calculate D2E/DX2 analytically ! ! A279 A(87,88,109) 118.8062 calculate D2E/DX2 analytically ! ! A280 A(89,88,109) 119.7843 calculate D2E/DX2 analytically ! ! A281 A(68,89,88) 119.4123 calculate D2E/DX2 analytically ! ! A282 A(68,89,90) 118.7985 calculate D2E/DX2 analytically ! ! A283 A(88,89,90) 118.6335 calculate D2E/DX2 analytically ! ! A284 A(71,90,89) 118.857 calculate D2E/DX2 analytically ! ! A285 A(71,90,91) 119.3956 calculate D2E/DX2 analytically ! ! A286 A(89,90,91) 118.3685 calculate D2E/DX2 analytically ! ! A287 A(90,91,92) 118.8463 calculate D2E/DX2 analytically ! ! A288 A(90,91,110) 119.7775 calculate D2E/DX2 analytically ! ! A289 A(92,91,110) 118.6878 calculate D2E/DX2 analytically ! ! A290 A(91,92,93) 118.9493 calculate D2E/DX2 analytically ! ! A291 A(91,92,113) 118.39 calculate D2E/DX2 analytically ! ! A292 A(93,92,113) 119.8557 calculate D2E/DX2 analytically ! ! A293 A(72,93,92) 119.4043 calculate D2E/DX2 analytically ! ! A294 A(72,93,94) 118.6545 calculate D2E/DX2 analytically ! ! A295 A(92,93,94) 118.3396 calculate D2E/DX2 analytically ! ! A296 A(75,94,93) 118.685 calculate D2E/DX2 analytically ! ! A297 A(75,94,95) 119.4606 calculate D2E/DX2 analytically ! ! A298 A(93,94,95) 118.1619 calculate D2E/DX2 analytically ! ! A299 A(94,95,96) 118.8639 calculate D2E/DX2 analytically ! ! A300 A(94,95,114) 119.8639 calculate D2E/DX2 analytically ! ! A301 A(96,95,114) 118.4041 calculate D2E/DX2 analytically ! ! A302 A(95,96,97) 118.8233 calculate D2E/DX2 analytically ! ! A303 A(95,96,117) 118.4925 calculate D2E/DX2 analytically ! ! A304 A(97,96,117) 119.8415 calculate D2E/DX2 analytically ! ! A305 A(76,97,96) 119.4554 calculate D2E/DX2 analytically ! ! A306 A(76,97,98) 118.7515 calculate D2E/DX2 analytically ! ! A307 A(96,97,98) 118.1548 calculate D2E/DX2 analytically ! ! A308 A(79,98,97) 118.6309 calculate D2E/DX2 analytically ! ! A309 A(79,98,99) 119.358 calculate D2E/DX2 analytically ! ! A310 A(97,98,99) 118.4302 calculate D2E/DX2 analytically ! ! A311 A(98,99,100) 118.945 calculate D2E/DX2 analytically ! ! A312 A(98,99,118) 119.8124 calculate D2E/DX2 analytically ! ! A313 A(100,99,118) 118.5 calculate D2E/DX2 analytically ! ! A314 A(81,100,99) 118.8751 calculate D2E/DX2 analytically ! ! A315 A(81,100,101) 119.8904 calculate D2E/DX2 analytically ! ! A316 A(99,100,101) 118.5352 calculate D2E/DX2 analytically ! ! A317 A(100,101,102) 118.1029 calculate D2E/DX2 analytically ! ! A318 A(100,101,120) 119.8597 calculate D2E/DX2 analytically ! ! A319 A(102,101,120) 119.3672 calculate D2E/DX2 analytically ! ! A320 A(83,102,101) 118.1426 calculate D2E/DX2 analytically ! ! A321 A(83,102,103) 119.7258 calculate D2E/DX2 analytically ! ! A322 A(101,102,103) 119.4264 calculate D2E/DX2 analytically ! ! A323 A(102,103,104) 117.9411 calculate D2E/DX2 analytically ! ! A324 A(102,103,122) 116.6594 calculate D2E/DX2 analytically ! ! A325 A(104,103,122) 122.013 calculate D2E/DX2 analytically ! ! A326 A(103,104,105) 118.0125 calculate D2E/DX2 analytically ! ! A327 A(103,104,123) 121.9546 calculate D2E/DX2 analytically ! ! A328 A(105,104,123) 116.583 calculate D2E/DX2 analytically ! ! A329 A(84,105,104) 119.7884 calculate D2E/DX2 analytically ! ! A330 A(84,105,106) 117.8499 calculate D2E/DX2 analytically ! ! A331 A(104,105,106) 119.5409 calculate D2E/DX2 analytically ! ! A332 A(87,106,105) 117.8701 calculate D2E/DX2 analytically ! ! A333 A(87,106,107) 120.0069 calculate D2E/DX2 analytically ! ! A334 A(105,106,107) 119.1341 calculate D2E/DX2 analytically ! ! A335 A(106,107,108) 118.0712 calculate D2E/DX2 analytically ! ! A336 A(106,107,124) 116.6721 calculate D2E/DX2 analytically ! ! A337 A(108,107,124) 121.7342 calculate D2E/DX2 analytically ! ! A338 A(107,108,109) 117.8257 calculate D2E/DX2 analytically ! ! A339 A(107,108,125) 121.9683 calculate D2E/DX2 analytically ! ! A340 A(109,108,125) 116.7473 calculate D2E/DX2 analytically ! ! A341 A(88,109,108) 119.8227 calculate D2E/DX2 analytically ! ! A342 A(88,109,110) 118.2772 calculate D2E/DX2 analytically ! ! A343 A(108,109,110) 119.2892 calculate D2E/DX2 analytically ! ! A344 A(91,110,109) 118.2849 calculate D2E/DX2 analytically ! ! A345 A(91,110,111) 119.7129 calculate D2E/DX2 analytically ! ! A346 A(109,110,111) 119.4171 calculate D2E/DX2 analytically ! ! A347 A(110,111,112) 117.9859 calculate D2E/DX2 analytically ! ! A348 A(110,111,126) 116.6594 calculate D2E/DX2 analytically ! ! A349 A(112,111,126) 122.1253 calculate D2E/DX2 analytically ! ! A350 A(111,112,113) 118.0869 calculate D2E/DX2 analytically ! ! A351 A(111,112,127) 121.9454 calculate D2E/DX2 analytically ! ! A352 A(113,112,127) 116.6318 calculate D2E/DX2 analytically ! ! A353 A(92,113,112) 119.7775 calculate D2E/DX2 analytically ! ! A354 A(92,113,114) 118.0657 calculate D2E/DX2 analytically ! ! A355 A(112,113,114) 119.3586 calculate D2E/DX2 analytically ! ! A356 A(95,114,113) 118.1235 calculate D2E/DX2 analytically ! ! A357 A(95,114,115) 119.769 calculate D2E/DX2 analytically ! ! A358 A(113,114,115) 119.2565 calculate D2E/DX2 analytically ! ! A359 A(114,115,116) 118.0026 calculate D2E/DX2 analytically ! ! A360 A(114,115,128) 116.6593 calculate D2E/DX2 analytically ! ! A361 A(116,115,128) 121.895 calculate D2E/DX2 analytically ! ! A362 A(115,116,117) 117.9498 calculate D2E/DX2 analytically ! ! A363 A(115,116,129) 121.9583 calculate D2E/DX2 analytically ! ! A364 A(117,116,129) 116.6568 calculate D2E/DX2 analytically ! ! A365 A(96,117,116) 119.7503 calculate D2E/DX2 analytically ! ! A366 A(96,117,118) 118.1828 calculate D2E/DX2 analytically ! ! A367 A(116,117,118) 119.2622 calculate D2E/DX2 analytically ! ! A368 A(99,118,117) 118.0583 calculate D2E/DX2 analytically ! ! A369 A(99,118,119) 119.8157 calculate D2E/DX2 analytically ! ! A370 A(117,118,119) 119.3371 calculate D2E/DX2 analytically ! ! A371 A(118,119,120) 118.0519 calculate D2E/DX2 analytically ! ! A372 A(118,119,130) 116.6578 calculate D2E/DX2 analytically ! ! A373 A(120,119,130) 121.9601 calculate D2E/DX2 analytically ! ! A374 A(101,120,119) 118.0042 calculate D2E/DX2 analytically ! ! A375 A(101,120,121) 116.6424 calculate D2E/DX2 analytically ! ! A376 A(119,120,121) 122.0285 calculate D2E/DX2 analytically ! ! A377 A(120,121,122) 120.5727 calculate D2E/DX2 analytically ! ! A378 A(120,121,132) 119.9197 calculate D2E/DX2 analytically ! ! A379 A(122,121,132) 118.8825 calculate D2E/DX2 analytically ! ! A380 A(103,122,121) 120.5787 calculate D2E/DX2 analytically ! ! A381 A(103,122,131) 119.9027 calculate D2E/DX2 analytically ! ! A382 A(121,122,131) 118.9001 calculate D2E/DX2 analytically ! ! A383 A(104,123,124) 120.4642 calculate D2E/DX2 analytically ! ! A384 A(104,123,133) 119.9651 calculate D2E/DX2 analytically ! ! A385 A(124,123,133) 118.9289 calculate D2E/DX2 analytically ! ! A386 A(107,124,123) 120.5449 calculate D2E/DX2 analytically ! ! A387 A(107,124,134) 119.8787 calculate D2E/DX2 analytically ! ! A388 A(123,124,134) 118.9132 calculate D2E/DX2 analytically ! ! A389 A(108,125,126) 120.6188 calculate D2E/DX2 analytically ! ! A390 A(108,125,135) 119.8874 calculate D2E/DX2 analytically ! ! A391 A(126,125,135) 118.8715 calculate D2E/DX2 analytically ! ! A392 A(111,126,125) 120.5505 calculate D2E/DX2 analytically ! ! A393 A(111,126,136) 119.9176 calculate D2E/DX2 analytically ! ! A394 A(125,126,136) 118.9302 calculate D2E/DX2 analytically ! ! A395 A(112,127,128) 120.5244 calculate D2E/DX2 analytically ! ! A396 A(112,127,137) 119.9124 calculate D2E/DX2 analytically ! ! A397 A(128,127,137) 118.9311 calculate D2E/DX2 analytically ! ! A398 A(115,128,127) 120.5259 calculate D2E/DX2 analytically ! ! A399 A(115,128,138) 119.8902 calculate D2E/DX2 analytically ! ! A400 A(127,128,138) 118.95 calculate D2E/DX2 analytically ! ! A401 A(116,129,130) 120.5088 calculate D2E/DX2 analytically ! ! A402 A(116,129,139) 119.9195 calculate D2E/DX2 analytically ! ! A403 A(130,129,139) 118.9529 calculate D2E/DX2 analytically ! ! A404 A(119,130,129) 120.5251 calculate D2E/DX2 analytically ! ! A405 A(119,130,140) 119.9031 calculate D2E/DX2 analytically ! ! A406 A(129,130,140) 118.9444 calculate D2E/DX2 analytically ! ! A407 A(152,151,156) 118.4331 calculate D2E/DX2 analytically ! ! A408 A(152,151,161) 121.107 calculate D2E/DX2 analytically ! ! A409 A(156,151,161) 120.2597 calculate D2E/DX2 analytically ! ! A410 A(151,152,153) 117.5055 calculate D2E/DX2 analytically ! ! A411 A(151,152,162) 122.5294 calculate D2E/DX2 analytically ! ! A412 A(153,152,162) 119.9182 calculate D2E/DX2 analytically ! ! A413 A(152,153,154) 121.6602 calculate D2E/DX2 analytically ! ! A414 A(152,153,157) 117.8487 calculate D2E/DX2 analytically ! ! A415 A(154,153,157) 120.4723 calculate D2E/DX2 analytically ! ! A416 A(153,154,155) 120.2932 calculate D2E/DX2 analytically ! ! A417 A(153,154,158) 120.1383 calculate D2E/DX2 analytically ! ! A418 A(155,154,158) 119.5683 calculate D2E/DX2 analytically ! ! A419 A(154,155,156) 120.0813 calculate D2E/DX2 analytically ! ! A420 A(154,155,159) 119.7325 calculate D2E/DX2 analytically ! ! A421 A(156,155,159) 120.1788 calculate D2E/DX2 analytically ! ! A422 A(151,156,155) 121.896 calculate D2E/DX2 analytically ! ! A423 A(151,156,160) 118.2008 calculate D2E/DX2 analytically ! ! A424 A(155,156,160) 119.8996 calculate D2E/DX2 analytically ! ! A425 A(65,161,151) 113.6619 calculate D2E/DX2 analytically ! ! A426 A(151,161,163) 116.8068 calculate D2E/DX2 analytically ! ! A427 A(151,161,164) 114.9594 calculate D2E/DX2 analytically ! ! A428 A(163,161,164) 111.4675 calculate D2E/DX2 analytically ! ! A429 A(152,162,165) 120.2486 calculate D2E/DX2 analytically ! ! A430 A(152,162,166) 123.3695 calculate D2E/DX2 analytically ! ! A431 A(165,162,166) 116.2188 calculate D2E/DX2 analytically ! ! A432 A(44,163,161) 79.4916 calculate D2E/DX2 analytically ! ! A433 A(45,163,65) 59.2037 calculate D2E/DX2 analytically ! ! A434 A(45,163,161) 110.0513 calculate D2E/DX2 analytically ! ! A435 A(47,166,162) 112.1488 calculate D2E/DX2 analytically ! ! A436 A(66,166,162) 91.7238 calculate D2E/DX2 analytically ! ! D1 D(20,1,2,3) 0.0996 calculate D2E/DX2 analytically ! ! D2 D(20,1,2,142) -170.8258 calculate D2E/DX2 analytically ! ! D3 D(141,1,2,3) 170.9636 calculate D2E/DX2 analytically ! ! D4 D(141,1,2,142) 0.0382 calculate D2E/DX2 analytically ! ! D5 D(2,1,20,19) 138.1575 calculate D2E/DX2 analytically ! ! D6 D(2,1,20,21) -20.8764 calculate D2E/DX2 analytically ! ! D7 D(141,1,20,19) -32.6141 calculate D2E/DX2 analytically ! ! D8 D(141,1,20,21) 168.352 calculate D2E/DX2 analytically ! ! D9 D(1,2,3,4) -137.6832 calculate D2E/DX2 analytically ! ! D10 D(1,2,3,22) 20.872 calculate D2E/DX2 analytically ! ! D11 D(142,2,3,4) 33.1516 calculate D2E/DX2 analytically ! ! D12 D(142,2,3,22) -168.2931 calculate D2E/DX2 analytically ! ! D13 D(2,3,4,5) 0.4417 calculate D2E/DX2 analytically ! ! D14 D(2,3,4,25) 158.6709 calculate D2E/DX2 analytically ! ! D15 D(22,3,4,5) -157.8617 calculate D2E/DX2 analytically ! ! D16 D(22,3,4,25) 0.3675 calculate D2E/DX2 analytically ! ! D17 D(2,3,22,21) -20.7839 calculate D2E/DX2 analytically ! ! D18 D(2,3,22,23) 178.2323 calculate D2E/DX2 analytically ! ! D19 D(4,3,22,21) 138.6626 calculate D2E/DX2 analytically ! ! D20 D(4,3,22,23) -22.3212 calculate D2E/DX2 analytically ! ! D21 D(3,4,5,6) 137.3319 calculate D2E/DX2 analytically ! ! D22 D(3,4,5,143) -33.34 calculate D2E/DX2 analytically ! ! D23 D(25,4,5,6) -21.1879 calculate D2E/DX2 analytically ! ! D24 D(25,4,5,143) 168.1403 calculate D2E/DX2 analytically ! ! D25 D(3,4,25,24) 22.1351 calculate D2E/DX2 analytically ! ! D26 D(3,4,25,26) -138.4847 calculate D2E/DX2 analytically ! ! D27 D(5,4,25,24) -178.4672 calculate D2E/DX2 analytically ! ! D28 D(5,4,25,26) 20.913 calculate D2E/DX2 analytically ! ! D29 D(4,5,6,7) -0.0213 calculate D2E/DX2 analytically ! ! D30 D(4,5,6,144) -170.6959 calculate D2E/DX2 analytically ! ! D31 D(143,5,6,7) 170.7468 calculate D2E/DX2 analytically ! ! D32 D(143,5,6,144) 0.0723 calculate D2E/DX2 analytically ! ! D33 D(5,6,7,8) -137.1507 calculate D2E/DX2 analytically ! ! D34 D(5,6,7,26) 21.3092 calculate D2E/DX2 analytically ! ! D35 D(144,6,7,8) 33.4297 calculate D2E/DX2 analytically ! ! D36 D(144,6,7,26) -168.1105 calculate D2E/DX2 analytically ! ! D37 D(6,7,8,9) -0.658 calculate D2E/DX2 analytically ! ! D38 D(6,7,8,29) 157.6191 calculate D2E/DX2 analytically ! ! D39 D(26,7,8,9) -158.8235 calculate D2E/DX2 analytically ! ! D40 D(26,7,8,29) -0.5463 calculate D2E/DX2 analytically ! ! D41 D(6,7,26,25) -21.0648 calculate D2E/DX2 analytically ! ! D42 D(6,7,26,27) 178.67 calculate D2E/DX2 analytically ! ! D43 D(8,7,26,25) 138.2218 calculate D2E/DX2 analytically ! ! D44 D(8,7,26,27) -22.0435 calculate D2E/DX2 analytically ! ! D45 D(7,8,9,10) 137.7915 calculate D2E/DX2 analytically ! ! D46 D(7,8,9,145) -33.0307 calculate D2E/DX2 analytically ! ! D47 D(29,8,9,10) -20.7063 calculate D2E/DX2 analytically ! ! D48 D(29,8,9,145) 168.4715 calculate D2E/DX2 analytically ! ! D49 D(7,8,29,28) 22.3338 calculate D2E/DX2 analytically ! ! D50 D(7,8,29,30) -139.1295 calculate D2E/DX2 analytically ! ! D51 D(9,8,29,28) -178.2584 calculate D2E/DX2 analytically ! ! D52 D(9,8,29,30) 20.2783 calculate D2E/DX2 analytically ! ! D53 D(8,9,10,11) 0.033 calculate D2E/DX2 analytically ! ! D54 D(8,9,10,146) -170.9067 calculate D2E/DX2 analytically ! ! D55 D(145,9,10,11) 170.9503 calculate D2E/DX2 analytically ! ! D56 D(145,9,10,146) 0.0106 calculate D2E/DX2 analytically ! ! D57 D(9,10,11,12) -138.4155 calculate D2E/DX2 analytically ! ! D58 D(9,10,11,30) 20.7601 calculate D2E/DX2 analytically ! ! D59 D(146,10,11,12) 32.4333 calculate D2E/DX2 analytically ! ! D60 D(146,10,11,30) -168.3911 calculate D2E/DX2 analytically ! ! D61 D(10,11,12,13) 0.5811 calculate D2E/DX2 analytically ! ! D62 D(10,11,12,33) 159.1786 calculate D2E/DX2 analytically ! ! D63 D(30,11,12,13) -158.3353 calculate D2E/DX2 analytically ! ! D64 D(30,11,12,33) 0.2622 calculate D2E/DX2 analytically ! ! D65 D(10,11,30,29) -20.6555 calculate D2E/DX2 analytically ! ! D66 D(10,11,30,31) 177.8868 calculate D2E/DX2 analytically ! ! D67 D(12,11,30,29) 139.4052 calculate D2E/DX2 analytically ! ! D68 D(12,11,30,31) -22.0525 calculate D2E/DX2 analytically ! ! D69 D(11,12,13,14) 137.6065 calculate D2E/DX2 analytically ! ! D70 D(11,12,13,147) -33.2151 calculate D2E/DX2 analytically ! ! D71 D(33,12,13,14) -21.2778 calculate D2E/DX2 analytically ! ! D72 D(33,12,13,147) 167.9006 calculate D2E/DX2 analytically ! ! D73 D(11,12,33,32) 21.9371 calculate D2E/DX2 analytically ! ! D74 D(11,12,33,34) -138.7973 calculate D2E/DX2 analytically ! ! D75 D(13,12,33,32) -178.3341 calculate D2E/DX2 analytically ! ! D76 D(13,12,33,34) 20.9314 calculate D2E/DX2 analytically ! ! D77 D(12,13,14,15) -0.0076 calculate D2E/DX2 analytically ! ! D78 D(12,13,14,148) -170.8739 calculate D2E/DX2 analytically ! ! D79 D(147,13,14,15) 170.9041 calculate D2E/DX2 analytically ! ! D80 D(147,13,14,148) 0.0379 calculate D2E/DX2 analytically ! ! D81 D(13,14,15,16) -137.16 calculate D2E/DX2 analytically ! ! D82 D(13,14,15,34) 21.3884 calculate D2E/DX2 analytically ! ! D83 D(148,14,15,16) 33.6202 calculate D2E/DX2 analytically ! ! D84 D(148,14,15,34) -167.8314 calculate D2E/DX2 analytically ! ! D85 D(14,15,16,17) -0.1901 calculate D2E/DX2 analytically ! ! D86 D(14,15,16,37) 158.1452 calculate D2E/DX2 analytically ! ! D87 D(34,15,16,17) -158.4671 calculate D2E/DX2 analytically ! ! D88 D(34,15,16,37) -0.1318 calculate D2E/DX2 analytically ! ! D89 D(14,15,34,33) -21.1916 calculate D2E/DX2 analytically ! ! D90 D(14,15,34,35) 178.28 calculate D2E/DX2 analytically ! ! D91 D(16,15,34,33) 138.2238 calculate D2E/DX2 analytically ! ! D92 D(16,15,34,35) -22.3046 calculate D2E/DX2 analytically ! ! D93 D(15,16,17,18) 137.3653 calculate D2E/DX2 analytically ! ! D94 D(15,16,17,149) -33.5225 calculate D2E/DX2 analytically ! ! D95 D(37,16,17,18) -21.2308 calculate D2E/DX2 analytically ! ! D96 D(37,16,17,149) 167.8814 calculate D2E/DX2 analytically ! ! D97 D(15,16,37,36) 22.4233 calculate D2E/DX2 analytically ! ! D98 D(15,16,37,38) -138.3279 calculate D2E/DX2 analytically ! ! D99 D(17,16,37,36) -178.0976 calculate D2E/DX2 analytically ! ! D100 D(17,16,37,38) 21.1512 calculate D2E/DX2 analytically ! ! D101 D(16,17,18,19) -0.057 calculate D2E/DX2 analytically ! ! D102 D(16,17,18,150) -171.0133 calculate D2E/DX2 analytically ! ! D103 D(149,17,18,19) 170.9169 calculate D2E/DX2 analytically ! ! D104 D(149,17,18,150) -0.0393 calculate D2E/DX2 analytically ! ! D105 D(17,18,19,20) -137.8455 calculate D2E/DX2 analytically ! ! D106 D(17,18,19,38) 21.1407 calculate D2E/DX2 analytically ! ! D107 D(150,18,19,20) 33.0225 calculate D2E/DX2 analytically ! ! D108 D(150,18,19,38) -167.9913 calculate D2E/DX2 analytically ! ! D109 D(18,19,20,1) -0.2161 calculate D2E/DX2 analytically ! ! D110 D(18,19,20,21) 158.5446 calculate D2E/DX2 analytically ! ! D111 D(38,19,20,1) -158.9256 calculate D2E/DX2 analytically ! ! D112 D(38,19,20,21) -0.165 calculate D2E/DX2 analytically ! ! D113 D(18,19,38,37) -20.6807 calculate D2E/DX2 analytically ! ! D114 D(18,19,38,39) 178.4486 calculate D2E/DX2 analytically ! ! D115 D(20,19,38,37) 139.157 calculate D2E/DX2 analytically ! ! D116 D(20,19,38,39) -21.7137 calculate D2E/DX2 analytically ! ! D117 D(1,20,21,22) 20.4463 calculate D2E/DX2 analytically ! ! D118 D(1,20,21,40) -178.3973 calculate D2E/DX2 analytically ! ! D119 D(19,20,21,22) -139.4511 calculate D2E/DX2 analytically ! ! D120 D(19,20,21,40) 21.7053 calculate D2E/DX2 analytically ! ! D121 D(20,21,22,3) 0.2554 calculate D2E/DX2 analytically ! ! D122 D(20,21,22,23) 161.5372 calculate D2E/DX2 analytically ! ! D123 D(40,21,22,3) -161.23 calculate D2E/DX2 analytically ! ! D124 D(40,21,22,23) 0.0519 calculate D2E/DX2 analytically ! ! D125 D(20,21,40,39) -21.443 calculate D2E/DX2 analytically ! ! D126 D(20,21,40,41) 177.3158 calculate D2E/DX2 analytically ! ! D127 D(22,21,40,39) 139.9508 calculate D2E/DX2 analytically ! ! D128 D(22,21,40,41) -21.2903 calculate D2E/DX2 analytically ! ! D129 D(3,22,23,24) 21.9299 calculate D2E/DX2 analytically ! ! D130 D(3,22,23,42) -177.591 calculate D2E/DX2 analytically ! ! D131 D(21,22,23,24) -139.2857 calculate D2E/DX2 analytically ! ! D132 D(21,22,23,42) 21.1933 calculate D2E/DX2 analytically ! ! D133 D(22,23,24,25) 0.6704 calculate D2E/DX2 analytically ! ! D134 D(22,23,24,45) 162.6826 calculate D2E/DX2 analytically ! ! D135 D(42,23,24,25) -160.2012 calculate D2E/DX2 analytically ! ! D136 D(42,23,24,45) 1.811 calculate D2E/DX2 analytically ! ! D137 D(22,23,42,41) -21.0157 calculate D2E/DX2 analytically ! ! D138 D(22,23,42,43) 179.3354 calculate D2E/DX2 analytically ! ! D139 D(24,23,42,41) 139.5188 calculate D2E/DX2 analytically ! ! D140 D(24,23,42,43) -20.1301 calculate D2E/DX2 analytically ! ! D141 D(23,24,25,4) -22.7694 calculate D2E/DX2 analytically ! ! D142 D(23,24,25,26) 138.1447 calculate D2E/DX2 analytically ! ! D143 D(45,24,25,4) 175.4019 calculate D2E/DX2 analytically ! ! D144 D(45,24,25,26) -23.684 calculate D2E/DX2 analytically ! ! D145 D(23,24,45,44) 19.4218 calculate D2E/DX2 analytically ! ! D146 D(23,24,45,46) -137.4829 calculate D2E/DX2 analytically ! ! D147 D(23,24,45,163) 109.3846 calculate D2E/DX2 analytically ! ! D148 D(25,24,45,44) -178.8536 calculate D2E/DX2 analytically ! ! D149 D(25,24,45,46) 24.2417 calculate D2E/DX2 analytically ! ! D150 D(25,24,45,163) -88.8908 calculate D2E/DX2 analytically ! ! D151 D(4,25,26,7) 0.0945 calculate D2E/DX2 analytically ! ! D152 D(4,25,26,27) 160.782 calculate D2E/DX2 analytically ! ! D153 D(24,25,26,7) -160.8758 calculate D2E/DX2 analytically ! ! D154 D(24,25,26,27) -0.1883 calculate D2E/DX2 analytically ! ! D155 D(7,26,27,28) 22.8182 calculate D2E/DX2 analytically ! ! D156 D(7,26,27,46) -176.0241 calculate D2E/DX2 analytically ! ! D157 D(25,26,27,28) -137.718 calculate D2E/DX2 analytically ! ! D158 D(25,26,27,46) 23.4397 calculate D2E/DX2 analytically ! ! D159 D(26,27,28,29) -0.87 calculate D2E/DX2 analytically ! ! D160 D(26,27,28,49) 160.3548 calculate D2E/DX2 analytically ! ! D161 D(46,27,28,29) -162.1508 calculate D2E/DX2 analytically ! ! D162 D(46,27,28,49) -0.926 calculate D2E/DX2 analytically ! ! D163 D(26,27,46,45) -22.8805 calculate D2E/DX2 analytically ! ! D164 D(26,27,46,47) -178.5187 calculate D2E/DX2 analytically ! ! D165 D(28,27,46,45) 138.0243 calculate D2E/DX2 analytically ! ! D166 D(28,27,46,47) -17.6138 calculate D2E/DX2 analytically ! ! D167 D(27,28,29,8) -21.7375 calculate D2E/DX2 analytically ! ! D168 D(27,28,29,30) 139.9208 calculate D2E/DX2 analytically ! ! D169 D(49,28,29,8) 177.2645 calculate D2E/DX2 analytically ! ! D170 D(49,28,29,30) -21.0772 calculate D2E/DX2 analytically ! ! D171 D(27,28,49,48) 19.1352 calculate D2E/DX2 analytically ! ! D172 D(27,28,49,50) -140.5728 calculate D2E/DX2 analytically ! ! D173 D(29,28,49,48) -179.849 calculate D2E/DX2 analytically ! ! D174 D(29,28,49,50) 20.4431 calculate D2E/DX2 analytically ! ! D175 D(8,29,30,11) 0.2709 calculate D2E/DX2 analytically ! ! D176 D(8,29,30,31) 161.9949 calculate D2E/DX2 analytically ! ! D177 D(28,29,30,11) -161.4841 calculate D2E/DX2 analytically ! ! D178 D(28,29,30,31) 0.2399 calculate D2E/DX2 analytically ! ! D179 D(11,30,31,32) 21.7946 calculate D2E/DX2 analytically ! ! D180 D(11,30,31,50) -177.0547 calculate D2E/DX2 analytically ! ! D181 D(29,30,31,32) -139.8707 calculate D2E/DX2 analytically ! ! D182 D(29,30,31,50) 21.28 calculate D2E/DX2 analytically ! ! D183 D(30,31,32,33) 0.4816 calculate D2E/DX2 analytically ! ! D184 D(30,31,32,53) 161.4468 calculate D2E/DX2 analytically ! ! D185 D(50,31,32,33) -160.8477 calculate D2E/DX2 analytically ! ! D186 D(50,31,32,53) 0.1175 calculate D2E/DX2 analytically ! ! D187 D(30,31,50,49) -22.0058 calculate D2E/DX2 analytically ! ! D188 D(30,31,50,51) 179.167 calculate D2E/DX2 analytically ! ! D189 D(32,31,50,49) 139.1089 calculate D2E/DX2 analytically ! ! D190 D(32,31,50,51) -19.7184 calculate D2E/DX2 analytically ! ! D191 D(31,32,33,12) -22.4113 calculate D2E/DX2 analytically ! ! D192 D(31,32,33,34) 138.5656 calculate D2E/DX2 analytically ! ! D193 D(53,32,33,12) 176.8068 calculate D2E/DX2 analytically ! ! D194 D(53,32,33,34) -22.2163 calculate D2E/DX2 analytically ! ! D195 D(31,32,53,52) 19.7896 calculate D2E/DX2 analytically ! ! D196 D(31,32,53,54) -138.4922 calculate D2E/DX2 analytically ! ! D197 D(33,32,53,52) -179.5334 calculate D2E/DX2 analytically ! ! D198 D(33,32,53,54) 22.1849 calculate D2E/DX2 analytically ! ! D199 D(12,33,34,15) 0.1715 calculate D2E/DX2 analytically ! ! D200 D(12,33,34,35) 161.0229 calculate D2E/DX2 analytically ! ! D201 D(32,33,34,15) -160.8904 calculate D2E/DX2 analytically ! ! D202 D(32,33,34,35) -0.039 calculate D2E/DX2 analytically ! ! D203 D(15,34,35,36) 22.5426 calculate D2E/DX2 analytically ! ! D204 D(15,34,35,54) -176.8559 calculate D2E/DX2 analytically ! ! D205 D(33,34,35,36) -138.206 calculate D2E/DX2 analytically ! ! D206 D(33,34,35,54) 22.3955 calculate D2E/DX2 analytically ! ! D207 D(34,35,36,37) -0.1392 calculate D2E/DX2 analytically ! ! D208 D(34,35,36,57) 160.7528 calculate D2E/DX2 analytically ! ! D209 D(54,35,36,37) -160.9378 calculate D2E/DX2 analytically ! ! D210 D(54,35,36,57) -0.0459 calculate D2E/DX2 analytically ! ! D211 D(34,35,54,53) -22.4936 calculate D2E/DX2 analytically ! ! D212 D(34,35,54,55) 179.4838 calculate D2E/DX2 analytically ! ! D213 D(36,35,54,53) 138.0166 calculate D2E/DX2 analytically ! ! D214 D(36,35,54,55) -20.006 calculate D2E/DX2 analytically ! ! D215 D(35,36,37,16) -22.3961 calculate D2E/DX2 analytically ! ! D216 D(35,36,37,38) 138.5608 calculate D2E/DX2 analytically ! ! D217 D(57,36,37,16) 176.9106 calculate D2E/DX2 analytically ! ! D218 D(57,36,37,38) -22.1326 calculate D2E/DX2 analytically ! ! D219 D(35,36,57,56) 20.0566 calculate D2E/DX2 analytically ! ! D220 D(35,36,57,58) -138.169 calculate D2E/DX2 analytically ! ! D221 D(37,36,57,56) -179.3158 calculate D2E/DX2 analytically ! ! D222 D(37,36,57,58) 22.4585 calculate D2E/DX2 analytically ! ! D223 D(16,37,38,19) -0.3325 calculate D2E/DX2 analytically ! ! D224 D(16,37,38,39) 160.8674 calculate D2E/DX2 analytically ! ! D225 D(36,37,38,19) -161.3854 calculate D2E/DX2 analytically ! ! D226 D(36,37,38,39) -0.1855 calculate D2E/DX2 analytically ! ! D227 D(19,38,39,40) 22.1885 calculate D2E/DX2 analytically ! ! D228 D(19,38,39,58) -176.7158 calculate D2E/DX2 analytically ! ! D229 D(37,38,39,40) -138.9277 calculate D2E/DX2 analytically ! ! D230 D(37,38,39,58) 22.1681 calculate D2E/DX2 analytically ! ! D231 D(38,39,40,21) -0.5417 calculate D2E/DX2 analytically ! ! D232 D(38,39,40,41) 160.8903 calculate D2E/DX2 analytically ! ! D233 D(58,39,40,21) -161.8041 calculate D2E/DX2 analytically ! ! D234 D(58,39,40,41) -0.3721 calculate D2E/DX2 analytically ! ! D235 D(38,39,58,57) -21.9163 calculate D2E/DX2 analytically ! ! D236 D(38,39,58,59) 179.6416 calculate D2E/DX2 analytically ! ! D237 D(40,39,58,57) 139.0997 calculate D2E/DX2 analytically ! ! D238 D(40,39,58,59) -19.3425 calculate D2E/DX2 analytically ! ! D239 D(21,40,41,42) 21.564 calculate D2E/DX2 analytically ! ! D240 D(21,40,41,60) -179.2461 calculate D2E/DX2 analytically ! ! D241 D(39,40,41,42) -139.6119 calculate D2E/DX2 analytically ! ! D242 D(39,40,41,60) 19.578 calculate D2E/DX2 analytically ! ! D243 D(40,41,42,23) -0.3771 calculate D2E/DX2 analytically ! ! D244 D(40,41,42,43) 159.2974 calculate D2E/DX2 analytically ! ! D245 D(60,41,42,23) -159.7261 calculate D2E/DX2 analytically ! ! D246 D(60,41,42,43) -0.0516 calculate D2E/DX2 analytically ! ! D247 D(40,41,60,59) -19.0086 calculate D2E/DX2 analytically ! ! D248 D(40,41,60,61) -178.464 calculate D2E/DX2 analytically ! ! D249 D(42,41,60,59) 140.16 calculate D2E/DX2 analytically ! ! D250 D(42,41,60,61) -19.2955 calculate D2E/DX2 analytically ! ! D251 D(23,42,43,44) 17.6573 calculate D2E/DX2 analytically ! ! D252 D(23,42,43,62) 178.9982 calculate D2E/DX2 analytically ! ! D253 D(41,42,43,44) -141.7592 calculate D2E/DX2 analytically ! ! D254 D(41,42,43,62) 19.5817 calculate D2E/DX2 analytically ! ! D255 D(42,43,44,45) 3.3996 calculate D2E/DX2 analytically ! ! D256 D(42,43,44,65) 168.6995 calculate D2E/DX2 analytically ! ! D257 D(42,43,44,163) -107.0731 calculate D2E/DX2 analytically ! ! D258 D(62,43,44,45) -157.8267 calculate D2E/DX2 analytically ! ! D259 D(62,43,44,65) 7.4732 calculate D2E/DX2 analytically ! ! D260 D(62,43,44,163) 91.7006 calculate D2E/DX2 analytically ! ! D261 D(42,43,62,61) -19.7609 calculate D2E/DX2 analytically ! ! D262 D(42,43,62,63) 179.1035 calculate D2E/DX2 analytically ! ! D263 D(44,43,62,61) 141.5604 calculate D2E/DX2 analytically ! ! D264 D(44,43,62,63) -19.5751 calculate D2E/DX2 analytically ! ! D265 D(43,44,45,24) -21.9196 calculate D2E/DX2 analytically ! ! D266 D(43,44,45,46) 134.8031 calculate D2E/DX2 analytically ! ! D267 D(65,44,45,24) 172.2645 calculate D2E/DX2 analytically ! ! D268 D(65,44,45,46) -31.0128 calculate D2E/DX2 analytically ! ! D269 D(43,44,65,64) 4.3174 calculate D2E/DX2 analytically ! ! D270 D(43,44,65,66) -126.0685 calculate D2E/DX2 analytically ! ! D271 D(43,44,65,161) 118.0133 calculate D2E/DX2 analytically ! ! D272 D(43,44,65,164) 94.6285 calculate D2E/DX2 analytically ! ! D273 D(45,44,65,64) 169.5937 calculate D2E/DX2 analytically ! ! D274 D(45,44,65,66) 39.2077 calculate D2E/DX2 analytically ! ! D275 D(45,44,65,161) -76.7104 calculate D2E/DX2 analytically ! ! D276 D(45,44,65,164) -100.0953 calculate D2E/DX2 analytically ! ! D277 D(43,44,163,161) -64.3464 calculate D2E/DX2 analytically ! ! D278 D(24,45,46,27) -0.921 calculate D2E/DX2 analytically ! ! D279 D(24,45,46,47) 155.1867 calculate D2E/DX2 analytically ! ! D280 D(44,45,46,27) -158.1449 calculate D2E/DX2 analytically ! ! D281 D(44,45,46,47) -2.0372 calculate D2E/DX2 analytically ! ! D282 D(163,45,46,27) 133.5787 calculate D2E/DX2 analytically ! ! D283 D(163,45,46,47) -70.3136 calculate D2E/DX2 analytically ! ! D284 D(24,45,163,65) -142.9261 calculate D2E/DX2 analytically ! ! D285 D(24,45,163,161) -120.858 calculate D2E/DX2 analytically ! ! D286 D(46,45,163,65) 91.6406 calculate D2E/DX2 analytically ! ! D287 D(46,45,163,161) 113.7087 calculate D2E/DX2 analytically ! ! D288 D(27,46,47,48) 17.7999 calculate D2E/DX2 analytically ! ! D289 D(27,46,47,66) -178.9069 calculate D2E/DX2 analytically ! ! D290 D(27,46,47,166) -110.2378 calculate D2E/DX2 analytically ! ! D291 D(45,46,47,48) -137.9389 calculate D2E/DX2 analytically ! ! D292 D(45,46,47,66) 25.3543 calculate D2E/DX2 analytically ! ! D293 D(45,46,47,166) 94.0234 calculate D2E/DX2 analytically ! ! D294 D(46,47,48,49) 0.4153 calculate D2E/DX2 analytically ! ! D295 D(46,47,48,69) 161.2245 calculate D2E/DX2 analytically ! ! D296 D(66,47,48,49) -163.0167 calculate D2E/DX2 analytically ! ! D297 D(66,47,48,69) -2.2075 calculate D2E/DX2 analytically ! ! D298 D(166,47,48,49) 104.8464 calculate D2E/DX2 analytically ! ! D299 D(166,47,48,69) -94.3444 calculate D2E/DX2 analytically ! ! D300 D(46,47,66,65) -15.2896 calculate D2E/DX2 analytically ! ! D301 D(46,47,66,67) -179.249 calculate D2E/DX2 analytically ! ! D302 D(48,47,66,65) 147.9042 calculate D2E/DX2 analytically ! ! D303 D(48,47,66,67) -16.0552 calculate D2E/DX2 analytically ! ! D304 D(46,47,166,162) -173.6192 calculate D2E/DX2 analytically ! ! D305 D(48,47,166,162) 65.1208 calculate D2E/DX2 analytically ! ! D306 D(47,48,49,28) -18.9252 calculate D2E/DX2 analytically ! ! D307 D(47,48,49,50) 140.7531 calculate D2E/DX2 analytically ! ! D308 D(69,48,49,28) -179.6037 calculate D2E/DX2 analytically ! ! D309 D(69,48,49,50) -19.9254 calculate D2E/DX2 analytically ! ! D310 D(47,48,69,68) 20.4833 calculate D2E/DX2 analytically ! ! D311 D(47,48,69,70) -141.2204 calculate D2E/DX2 analytically ! ! D312 D(49,48,69,68) -178.7329 calculate D2E/DX2 analytically ! ! D313 D(49,48,69,70) 19.5634 calculate D2E/DX2 analytically ! ! D314 D(28,49,50,31) 1.0997 calculate D2E/DX2 analytically ! ! D315 D(28,49,50,51) 160.0706 calculate D2E/DX2 analytically ! ! D316 D(48,49,50,31) -158.7365 calculate D2E/DX2 analytically ! ! D317 D(48,49,50,51) 0.2343 calculate D2E/DX2 analytically ! ! D318 D(31,50,51,52) 19.41 calculate D2E/DX2 analytically ! ! D319 D(31,50,51,70) 178.5279 calculate D2E/DX2 analytically ! ! D320 D(49,50,51,52) -139.3246 calculate D2E/DX2 analytically ! ! D321 D(49,50,51,70) 19.7933 calculate D2E/DX2 analytically ! ! D322 D(50,51,52,53) 0.4559 calculate D2E/DX2 analytically ! ! D323 D(50,51,52,73) 159.1727 calculate D2E/DX2 analytically ! ! D324 D(70,51,52,53) -158.8257 calculate D2E/DX2 analytically ! ! D325 D(70,51,52,73) -0.1089 calculate D2E/DX2 analytically ! ! D326 D(50,51,70,69) -20.1943 calculate D2E/DX2 analytically ! ! D327 D(50,51,70,71) 179.2363 calculate D2E/DX2 analytically ! ! D328 D(52,51,70,69) 138.9885 calculate D2E/DX2 analytically ! ! D329 D(52,51,70,71) -21.581 calculate D2E/DX2 analytically ! ! D330 D(51,52,53,32) -20.0245 calculate D2E/DX2 analytically ! ! D331 D(51,52,53,54) 138.1915 calculate D2E/DX2 analytically ! ! D332 D(73,52,53,32) -178.5032 calculate D2E/DX2 analytically ! ! D333 D(73,52,53,54) -20.2871 calculate D2E/DX2 analytically ! ! D334 D(51,52,73,72) 21.784 calculate D2E/DX2 analytically ! ! D335 D(51,52,73,74) -138.2402 calculate D2E/DX2 analytically ! ! D336 D(53,52,73,72) -179.7005 calculate D2E/DX2 analytically ! ! D337 D(53,52,73,74) 20.2753 calculate D2E/DX2 analytically ! ! D338 D(32,53,54,35) 0.1918 calculate D2E/DX2 analytically ! ! D339 D(32,53,54,55) 158.3906 calculate D2E/DX2 analytically ! ! D340 D(52,53,54,35) -158.2616 calculate D2E/DX2 analytically ! ! D341 D(52,53,54,55) -0.0628 calculate D2E/DX2 analytically ! ! D342 D(35,54,55,56) 19.9939 calculate D2E/DX2 analytically ! ! D343 D(35,54,55,74) 178.351 calculate D2E/DX2 analytically ! ! D344 D(53,54,55,56) -137.917 calculate D2E/DX2 analytically ! ! D345 D(53,54,55,74) 20.4401 calculate D2E/DX2 analytically ! ! D346 D(54,55,56,57) -0.025 calculate D2E/DX2 analytically ! ! D347 D(54,55,56,77) 158.574 calculate D2E/DX2 analytically ! ! D348 D(74,55,56,57) -158.6163 calculate D2E/DX2 analytically ! ! D349 D(74,55,56,77) -0.0173 calculate D2E/DX2 analytically ! ! D350 D(54,55,74,73) -20.4718 calculate D2E/DX2 analytically ! ! D351 D(54,55,74,75) 179.751 calculate D2E/DX2 analytically ! ! D352 D(56,55,74,73) 137.9295 calculate D2E/DX2 analytically ! ! D353 D(56,55,74,75) -21.8477 calculate D2E/DX2 analytically ! ! D354 D(55,56,57,36) -19.9847 calculate D2E/DX2 analytically ! ! D355 D(55,56,57,58) 138.1142 calculate D2E/DX2 analytically ! ! D356 D(77,56,57,36) -178.3693 calculate D2E/DX2 analytically ! ! D357 D(77,56,57,58) -20.2703 calculate D2E/DX2 analytically ! ! D358 D(55,56,77,76) 21.9299 calculate D2E/DX2 analytically ! ! D359 D(55,56,77,78) -137.9975 calculate D2E/DX2 analytically ! ! D360 D(57,56,77,76) -179.6201 calculate D2E/DX2 analytically ! ! D361 D(57,56,77,78) 20.4525 calculate D2E/DX2 analytically ! ! D362 D(36,57,58,39) -0.4154 calculate D2E/DX2 analytically ! ! D363 D(36,57,58,59) 158.1876 calculate D2E/DX2 analytically ! ! D364 D(56,57,58,39) -158.7993 calculate D2E/DX2 analytically ! ! D365 D(56,57,58,59) -0.1964 calculate D2E/DX2 analytically ! ! D366 D(39,58,59,60) 19.8643 calculate D2E/DX2 analytically ! ! D367 D(39,58,59,78) 178.8795 calculate D2E/DX2 analytically ! ! D368 D(57,58,59,60) -138.5381 calculate D2E/DX2 analytically ! ! D369 D(57,58,59,78) 20.4771 calculate D2E/DX2 analytically ! ! D370 D(58,59,60,41) -0.6903 calculate D2E/DX2 analytically ! ! D371 D(58,59,60,61) 158.8903 calculate D2E/DX2 analytically ! ! D372 D(78,59,60,41) -159.8806 calculate D2E/DX2 analytically ! ! D373 D(78,59,60,61) -0.3001 calculate D2E/DX2 analytically ! ! D374 D(58,59,78,77) -20.3302 calculate D2E/DX2 analytically ! ! D375 D(58,59,78,79) 179.3056 calculate D2E/DX2 analytically ! ! D376 D(60,59,78,77) 138.7266 calculate D2E/DX2 analytically ! ! D377 D(60,59,78,79) -21.6376 calculate D2E/DX2 analytically ! ! D378 D(41,60,61,62) 19.171 calculate D2E/DX2 analytically ! ! D379 D(41,60,61,80) -178.3412 calculate D2E/DX2 analytically ! ! D380 D(59,60,61,62) -140.3237 calculate D2E/DX2 analytically ! ! D381 D(59,60,61,80) 22.164 calculate D2E/DX2 analytically ! ! D382 D(60,61,62,43) 0.5284 calculate D2E/DX2 analytically ! ! D383 D(60,61,62,63) 161.7747 calculate D2E/DX2 analytically ! ! D384 D(80,61,62,43) -161.8859 calculate D2E/DX2 analytically ! ! D385 D(80,61,62,63) -0.6396 calculate D2E/DX2 analytically ! ! D386 D(60,61,80,79) -22.1843 calculate D2E/DX2 analytically ! ! D387 D(60,61,80,81) 178.4399 calculate D2E/DX2 analytically ! ! D388 D(62,61,80,79) 140.3015 calculate D2E/DX2 analytically ! ! D389 D(62,61,80,81) -19.0743 calculate D2E/DX2 analytically ! ! D390 D(43,62,63,64) 19.4462 calculate D2E/DX2 analytically ! ! D391 D(43,62,63,82) -178.9958 calculate D2E/DX2 analytically ! ! D392 D(61,62,63,64) -141.6881 calculate D2E/DX2 analytically ! ! D393 D(61,62,63,82) 19.8699 calculate D2E/DX2 analytically ! ! D394 D(62,63,64,65) -7.193 calculate D2E/DX2 analytically ! ! D395 D(62,63,64,85) 157.7365 calculate D2E/DX2 analytically ! ! D396 D(82,63,64,65) -168.6387 calculate D2E/DX2 analytically ! ! D397 D(82,63,64,85) -3.7092 calculate D2E/DX2 analytically ! ! D398 D(62,63,82,81) -19.6736 calculate D2E/DX2 analytically ! ! D399 D(62,63,82,83) -178.9026 calculate D2E/DX2 analytically ! ! D400 D(64,63,82,81) 141.9019 calculate D2E/DX2 analytically ! ! D401 D(64,63,82,83) -17.3271 calculate D2E/DX2 analytically ! ! D402 D(63,64,65,44) -4.4593 calculate D2E/DX2 analytically ! ! D403 D(63,64,65,66) 125.7247 calculate D2E/DX2 analytically ! ! D404 D(63,64,65,161) -115.8957 calculate D2E/DX2 analytically ! ! D405 D(63,64,65,163) -111.4982 calculate D2E/DX2 analytically ! ! D406 D(63,64,65,164) -92.7518 calculate D2E/DX2 analytically ! ! D407 D(85,64,65,44) -169.3902 calculate D2E/DX2 analytically ! ! D408 D(85,64,65,66) -39.2062 calculate D2E/DX2 analytically ! ! D409 D(85,64,65,161) 79.1734 calculate D2E/DX2 analytically ! ! D410 D(85,64,65,163) 83.5709 calculate D2E/DX2 analytically ! ! D411 D(85,64,65,164) 102.3173 calculate D2E/DX2 analytically ! ! D412 D(63,64,85,84) 22.0905 calculate D2E/DX2 analytically ! ! D413 D(63,64,85,86) -135.112 calculate D2E/DX2 analytically ! ! D414 D(65,64,85,84) -172.4168 calculate D2E/DX2 analytically ! ! D415 D(65,64,85,86) 30.3807 calculate D2E/DX2 analytically ! ! D416 D(44,65,66,47) -16.0368 calculate D2E/DX2 analytically ! ! D417 D(44,65,66,67) 148.0185 calculate D2E/DX2 analytically ! ! D418 D(44,65,66,166) -92.4666 calculate D2E/DX2 analytically ! ! D419 D(64,65,66,47) -147.6561 calculate D2E/DX2 analytically ! ! D420 D(64,65,66,67) 16.3992 calculate D2E/DX2 analytically ! ! D421 D(64,65,66,166) 135.9141 calculate D2E/DX2 analytically ! ! D422 D(161,65,66,47) 95.7049 calculate D2E/DX2 analytically ! ! D423 D(161,65,66,67) -100.2398 calculate D2E/DX2 analytically ! ! D424 D(161,65,66,166) 19.2751 calculate D2E/DX2 analytically ! ! D425 D(163,65,66,47) 70.2407 calculate D2E/DX2 analytically ! ! D426 D(163,65,66,67) -125.704 calculate D2E/DX2 analytically ! ! D427 D(163,65,66,166) -6.1891 calculate D2E/DX2 analytically ! ! D428 D(164,65,66,47) 95.1942 calculate D2E/DX2 analytically ! ! D429 D(164,65,66,67) -100.7505 calculate D2E/DX2 analytically ! ! D430 D(164,65,66,166) 18.7644 calculate D2E/DX2 analytically ! ! D431 D(44,65,161,151) 176.0099 calculate D2E/DX2 analytically ! ! D432 D(64,65,161,151) -63.5029 calculate D2E/DX2 analytically ! ! D433 D(66,65,161,151) 57.507 calculate D2E/DX2 analytically ! ! D434 D(64,65,163,45) 145.4509 calculate D2E/DX2 analytically ! ! D435 D(66,65,163,45) -85.8246 calculate D2E/DX2 analytically ! ! D436 D(164,65,163,45) 118.6362 calculate D2E/DX2 analytically ! ! D437 D(47,66,67,68) 16.1041 calculate D2E/DX2 analytically ! ! D438 D(47,66,67,86) 179.1238 calculate D2E/DX2 analytically ! ! D439 D(65,66,67,68) -147.8995 calculate D2E/DX2 analytically ! ! D440 D(65,66,67,86) 15.1202 calculate D2E/DX2 analytically ! ! D441 D(166,66,67,68) 100.9591 calculate D2E/DX2 analytically ! ! D442 D(166,66,67,86) -96.0211 calculate D2E/DX2 analytically ! ! D443 D(65,66,166,162) -106.7306 calculate D2E/DX2 analytically ! ! D444 D(67,66,166,162) 18.1529 calculate D2E/DX2 analytically ! ! D445 D(66,67,68,69) 2.0921 calculate D2E/DX2 analytically ! ! D446 D(66,67,68,89) 162.7471 calculate D2E/DX2 analytically ! ! D447 D(86,67,68,69) -161.1529 calculate D2E/DX2 analytically ! ! D448 D(86,67,68,89) -0.498 calculate D2E/DX2 analytically ! ! D449 D(66,67,86,85) -25.7074 calculate D2E/DX2 analytically ! ! D450 D(66,67,86,87) 179.2007 calculate D2E/DX2 analytically ! ! D451 D(68,67,86,85) 137.4054 calculate D2E/DX2 analytically ! ! D452 D(68,67,86,87) -17.6864 calculate D2E/DX2 analytically ! ! D453 D(67,68,69,48) -20.4374 calculate D2E/DX2 analytically ! ! D454 D(67,68,69,70) 141.2443 calculate D2E/DX2 analytically ! ! D455 D(89,68,69,48) 178.9211 calculate D2E/DX2 analytically ! ! D456 D(89,68,69,70) -19.3972 calculate D2E/DX2 analytically ! ! D457 D(67,68,89,88) 18.9648 calculate D2E/DX2 analytically ! ! D458 D(67,68,89,90) -140.6968 calculate D2E/DX2 analytically ! ! D459 D(69,68,89,88) 179.5062 calculate D2E/DX2 analytically ! ! D460 D(69,68,89,90) 19.8445 calculate D2E/DX2 analytically ! ! D461 D(48,69,70,51) 0.4799 calculate D2E/DX2 analytically ! ! D462 D(48,69,70,71) 161.1962 calculate D2E/DX2 analytically ! ! D463 D(68,69,70,51) -161.2937 calculate D2E/DX2 analytically ! ! D464 D(68,69,70,71) -0.5773 calculate D2E/DX2 analytically ! ! D465 D(51,70,71,72) 21.568 calculate D2E/DX2 analytically ! ! D466 D(51,70,71,90) -179.3029 calculate D2E/DX2 analytically ! ! D467 D(69,70,71,72) -139.0109 calculate D2E/DX2 analytically ! ! D468 D(69,70,71,90) 20.1183 calculate D2E/DX2 analytically ! ! D469 D(70,71,72,73) 0.1258 calculate D2E/DX2 analytically ! ! D470 D(70,71,72,93) 158.8073 calculate D2E/DX2 analytically ! ! D471 D(90,71,72,73) -159.0918 calculate D2E/DX2 analytically ! ! D472 D(90,71,72,93) -0.4104 calculate D2E/DX2 analytically ! ! D473 D(70,71,90,89) -19.6364 calculate D2E/DX2 analytically ! ! D474 D(70,71,90,91) -178.5628 calculate D2E/DX2 analytically ! ! D475 D(72,71,90,89) 139.4191 calculate D2E/DX2 analytically ! ! D476 D(72,71,90,91) -19.5074 calculate D2E/DX2 analytically ! ! D477 D(71,72,73,52) -21.7975 calculate D2E/DX2 analytically ! ! D478 D(71,72,73,74) 138.2238 calculate D2E/DX2 analytically ! ! D479 D(93,72,73,52) 179.7239 calculate D2E/DX2 analytically ! ! D480 D(93,72,73,74) -20.2549 calculate D2E/DX2 analytically ! ! D481 D(71,72,93,92) 20.0427 calculate D2E/DX2 analytically ! ! D482 D(71,72,93,94) -138.2218 calculate D2E/DX2 analytically ! ! D483 D(73,72,93,92) 178.4925 calculate D2E/DX2 analytically ! ! D484 D(73,72,93,94) 20.228 calculate D2E/DX2 analytically ! ! D485 D(52,73,74,55) 0.1173 calculate D2E/DX2 analytically ! ! D486 D(52,73,74,75) 160.0811 calculate D2E/DX2 analytically ! ! D487 D(72,73,74,55) -160.0421 calculate D2E/DX2 analytically ! ! D488 D(72,73,74,75) -0.0783 calculate D2E/DX2 analytically ! ! D489 D(55,74,75,76) 21.8093 calculate D2E/DX2 analytically ! ! D490 D(55,74,75,94) -179.8165 calculate D2E/DX2 analytically ! ! D491 D(73,74,75,76) -137.9674 calculate D2E/DX2 analytically ! ! D492 D(73,74,75,94) 20.4069 calculate D2E/DX2 analytically ! ! D493 D(74,75,76,77) 0.0945 calculate D2E/DX2 analytically ! ! D494 D(74,75,76,97) 158.6395 calculate D2E/DX2 analytically ! ! D495 D(94,75,76,77) -158.4686 calculate D2E/DX2 analytically ! ! D496 D(94,75,76,97) 0.0764 calculate D2E/DX2 analytically ! ! D497 D(74,75,94,93) -20.4173 calculate D2E/DX2 analytically ! ! D498 D(74,75,94,95) -178.3816 calculate D2E/DX2 analytically ! ! D499 D(76,75,94,93) 137.9176 calculate D2E/DX2 analytically ! ! D500 D(76,75,94,95) -20.0467 calculate D2E/DX2 analytically ! ! D501 D(75,76,77,56) -21.9693 calculate D2E/DX2 analytically ! ! D502 D(75,76,77,78) 137.9563 calculate D2E/DX2 analytically ! ! D503 D(97,76,77,56) 179.6341 calculate D2E/DX2 analytically ! ! D504 D(97,76,77,78) -20.4404 calculate D2E/DX2 analytically ! ! D505 D(75,76,97,96) 19.9873 calculate D2E/DX2 analytically ! ! D506 D(75,76,97,98) -138.131 calculate D2E/DX2 analytically ! ! D507 D(77,76,97,96) 178.3167 calculate D2E/DX2 analytically ! ! D508 D(77,76,97,98) 20.1983 calculate D2E/DX2 analytically ! ! D509 D(56,77,78,59) -0.1553 calculate D2E/DX2 analytically ! ! D510 D(56,77,78,79) 160.293 calculate D2E/DX2 analytically ! ! D511 D(76,77,78,59) -160.2656 calculate D2E/DX2 analytically ! ! D512 D(76,77,78,79) 0.1826 calculate D2E/DX2 analytically ! ! D513 D(59,78,79,80) 21.6181 calculate D2E/DX2 analytically ! ! D514 D(59,78,79,98) -179.3144 calculate D2E/DX2 analytically ! ! D515 D(77,78,79,80) -138.7458 calculate D2E/DX2 analytically ! ! D516 D(77,78,79,98) 20.3217 calculate D2E/DX2 analytically ! ! D517 D(78,79,80,61) 0.3403 calculate D2E/DX2 analytically ! ! D518 D(78,79,80,81) 159.7988 calculate D2E/DX2 analytically ! ! D519 D(98,79,80,61) -158.8576 calculate D2E/DX2 analytically ! ! D520 D(98,79,80,81) 0.6009 calculate D2E/DX2 analytically ! ! D521 D(78,79,98,97) -20.5289 calculate D2E/DX2 analytically ! ! D522 D(78,79,98,99) -178.8731 calculate D2E/DX2 analytically ! ! D523 D(80,79,98,97) 138.4992 calculate D2E/DX2 analytically ! ! D524 D(80,79,98,99) -19.845 calculate D2E/DX2 analytically ! ! D525 D(61,80,81,82) 19.2211 calculate D2E/DX2 analytically ! ! D526 D(61,80,81,100) 178.4418 calculate D2E/DX2 analytically ! ! D527 D(79,80,81,82) -140.1145 calculate D2E/DX2 analytically ! ! D528 D(79,80,81,100) 19.1061 calculate D2E/DX2 analytically ! ! D529 D(80,81,82,63) 0.1265 calculate D2E/DX2 analytically ! ! D530 D(80,81,82,83) 159.6045 calculate D2E/DX2 analytically ! ! D531 D(100,81,82,63) -159.2746 calculate D2E/DX2 analytically ! ! D532 D(100,81,82,83) 0.2034 calculate D2E/DX2 analytically ! ! D533 D(80,81,100,99) -19.6082 calculate D2E/DX2 analytically ! ! D534 D(80,81,100,101) 179.2711 calculate D2E/DX2 analytically ! ! D535 D(82,81,100,99) 139.6389 calculate D2E/DX2 analytically ! ! D536 D(82,81,100,101) -21.4818 calculate D2E/DX2 analytically ! ! D537 D(63,82,83,84) 19.9225 calculate D2E/DX2 analytically ! ! D538 D(63,82,83,102) -179.3498 calculate D2E/DX2 analytically ! ! D539 D(81,82,83,84) -139.5476 calculate D2E/DX2 analytically ! ! D540 D(81,82,83,102) 21.1801 calculate D2E/DX2 analytically ! ! D541 D(82,83,84,85) -1.7604 calculate D2E/DX2 analytically ! ! D542 D(82,83,84,105) 160.5409 calculate D2E/DX2 analytically ! ! D543 D(102,83,84,85) -162.8184 calculate D2E/DX2 analytically ! ! D544 D(102,83,84,105) -0.517 calculate D2E/DX2 analytically ! ! D545 D(82,83,102,101) -21.2461 calculate D2E/DX2 analytically ! ! D546 D(82,83,102,103) 177.4859 calculate D2E/DX2 analytically ! ! D547 D(84,83,102,101) 139.4296 calculate D2E/DX2 analytically ! ! D548 D(84,83,102,103) -21.8383 calculate D2E/DX2 analytically ! ! D549 D(83,84,85,64) -19.4698 calculate D2E/DX2 analytically ! ! D550 D(83,84,85,86) 137.8746 calculate D2E/DX2 analytically ! ! D551 D(105,84,85,64) 178.5025 calculate D2E/DX2 analytically ! ! D552 D(105,84,85,86) -24.1531 calculate D2E/DX2 analytically ! ! D553 D(83,84,105,104) 22.489 calculate D2E/DX2 analytically ! ! D554 D(83,84,105,106) -138.4167 calculate D2E/DX2 analytically ! ! D555 D(85,84,105,104) -175.3843 calculate D2E/DX2 analytically ! ! D556 D(85,84,105,106) 23.71 calculate D2E/DX2 analytically ! ! D557 D(64,85,86,67) 2.718 calculate D2E/DX2 analytically ! ! D558 D(64,85,86,87) 158.2275 calculate D2E/DX2 analytically ! ! D559 D(84,85,86,67) -154.9244 calculate D2E/DX2 analytically ! ! D560 D(84,85,86,87) 0.585 calculate D2E/DX2 analytically ! ! D561 D(67,86,87,88) 17.53 calculate D2E/DX2 analytically ! ! D562 D(67,86,87,106) 178.3892 calculate D2E/DX2 analytically ! ! D563 D(85,86,87,88) -137.5376 calculate D2E/DX2 analytically ! ! D564 D(85,86,87,106) 23.3216 calculate D2E/DX2 analytically ! ! D565 D(86,87,88,89) 0.947 calculate D2E/DX2 analytically ! ! D566 D(86,87,88,109) 162.2247 calculate D2E/DX2 analytically ! ! D567 D(106,87,88,89) -160.2975 calculate D2E/DX2 analytically ! ! D568 D(106,87,88,109) 0.9801 calculate D2E/DX2 analytically ! ! D569 D(86,87,106,105) -23.7616 calculate D2E/DX2 analytically ! ! D570 D(86,87,106,107) 175.9559 calculate D2E/DX2 analytically ! ! D571 D(88,87,106,105) 137.3695 calculate D2E/DX2 analytically ! ! D572 D(88,87,106,107) -22.9131 calculate D2E/DX2 analytically ! ! D573 D(87,88,89,68) -19.1534 calculate D2E/DX2 analytically ! ! D574 D(87,88,89,90) 140.5417 calculate D2E/DX2 analytically ! ! D575 D(109,88,89,68) 179.756 calculate D2E/DX2 analytically ! ! D576 D(109,88,89,90) -20.5489 calculate D2E/DX2 analytically ! ! D577 D(87,88,109,108) 21.6659 calculate D2E/DX2 analytically ! ! D578 D(87,88,109,110) -139.8959 calculate D2E/DX2 analytically ! ! D579 D(89,88,109,108) -177.266 calculate D2E/DX2 analytically ! ! D580 D(89,88,109,110) 21.1721 calculate D2E/DX2 analytically ! ! D581 D(68,89,90,71) -0.3363 calculate D2E/DX2 analytically ! ! D582 D(68,89,90,91) 158.8072 calculate D2E/DX2 analytically ! ! D583 D(88,89,90,71) -160.1575 calculate D2E/DX2 analytically ! ! D584 D(88,89,90,91) -1.0139 calculate D2E/DX2 analytically ! ! D585 D(71,90,91,92) 19.8041 calculate D2E/DX2 analytically ! ! D586 D(71,90,91,110) -179.0096 calculate D2E/DX2 analytically ! ! D587 D(89,90,91,92) -139.2248 calculate D2E/DX2 analytically ! ! D588 D(89,90,91,110) 21.9615 calculate D2E/DX2 analytically ! ! D589 D(90,91,92,93) -0.1472 calculate D2E/DX2 analytically ! ! D590 D(90,91,92,113) 160.8747 calculate D2E/DX2 analytically ! ! D591 D(110,91,92,93) -161.54 calculate D2E/DX2 analytically ! ! D592 D(110,91,92,113) -0.5181 calculate D2E/DX2 analytically ! ! D593 D(90,91,110,109) -21.247 calculate D2E/DX2 analytically ! ! D594 D(90,91,110,111) 177.0787 calculate D2E/DX2 analytically ! ! D595 D(92,91,110,109) 139.9689 calculate D2E/DX2 analytically ! ! D596 D(92,91,110,111) -21.7055 calculate D2E/DX2 analytically ! ! D597 D(91,92,93,72) -19.8219 calculate D2E/DX2 analytically ! ! D598 D(91,92,93,94) 138.5106 calculate D2E/DX2 analytically ! ! D599 D(113,92,93,72) 179.4392 calculate D2E/DX2 analytically ! ! D600 D(113,92,93,94) -22.2282 calculate D2E/DX2 analytically ! ! D601 D(91,92,113,112) 22.3411 calculate D2E/DX2 analytically ! ! D602 D(91,92,113,114) -138.6045 calculate D2E/DX2 analytically ! ! D603 D(93,92,113,112) -176.8136 calculate D2E/DX2 analytically ! ! D604 D(93,92,113,114) 22.2409 calculate D2E/DX2 analytically ! ! D605 D(72,93,94,75) 0.0985 calculate D2E/DX2 analytically ! ! D606 D(72,93,94,95) 158.3499 calculate D2E/DX2 analytically ! ! D607 D(92,93,94,75) -158.3987 calculate D2E/DX2 analytically ! ! D608 D(92,93,94,95) -0.1473 calculate D2E/DX2 analytically ! ! D609 D(75,94,95,96) 20.0032 calculate D2E/DX2 analytically ! ! D610 D(75,94,95,114) -179.4642 calculate D2E/DX2 analytically ! ! D611 D(93,94,95,96) -138.0755 calculate D2E/DX2 analytically ! ! D612 D(93,94,95,114) 22.4572 calculate D2E/DX2 analytically ! ! D613 D(94,95,96,97) 0.1037 calculate D2E/DX2 analytically ! ! D614 D(94,95,96,117) 161.0002 calculate D2E/DX2 analytically ! ! D615 D(114,95,96,97) -160.7142 calculate D2E/DX2 analytically ! ! D616 D(114,95,96,117) 0.1822 calculate D2E/DX2 analytically ! ! D617 D(94,95,114,113) -22.3761 calculate D2E/DX2 analytically ! ! D618 D(94,95,114,115) 176.8709 calculate D2E/DX2 analytically ! ! D619 D(96,95,114,113) 138.2451 calculate D2E/DX2 analytically ! ! D620 D(96,95,114,115) -22.5079 calculate D2E/DX2 analytically ! ! D621 D(95,96,97,76) -20.1156 calculate D2E/DX2 analytically ! ! D622 D(95,96,97,98) 138.1322 calculate D2E/DX2 analytically ! ! D623 D(117,96,97,76) 179.2506 calculate D2E/DX2 analytically ! ! D624 D(117,96,97,98) -22.5016 calculate D2E/DX2 analytically ! ! D625 D(95,96,117,116) 22.3458 calculate D2E/DX2 analytically ! ! D626 D(95,96,117,118) -138.5605 calculate D2E/DX2 analytically ! ! D627 D(97,96,117,116) -176.957 calculate D2E/DX2 analytically ! ! D628 D(97,96,117,118) 22.1367 calculate D2E/DX2 analytically ! ! D629 D(76,97,98,79) 0.2865 calculate D2E/DX2 analytically ! ! D630 D(76,97,98,99) 158.8329 calculate D2E/DX2 analytically ! ! D631 D(96,97,98,79) -158.1171 calculate D2E/DX2 analytically ! ! D632 D(96,97,98,99) 0.4294 calculate D2E/DX2 analytically ! ! D633 D(79,98,99,100) 19.3893 calculate D2E/DX2 analytically ! ! D634 D(79,98,99,118) -179.6425 calculate D2E/DX2 analytically ! ! D635 D(97,98,99,100) -138.9981 calculate D2E/DX2 analytically ! ! D636 D(97,98,99,118) 21.9701 calculate D2E/DX2 analytically ! ! D637 D(98,99,100,81) 0.3287 calculate D2E/DX2 analytically ! ! D638 D(98,99,100,101) 161.7066 calculate D2E/DX2 analytically ! ! D639 D(118,99,100,81) -160.8903 calculate D2E/DX2 analytically ! ! D640 D(118,99,100,101) 0.4876 calculate D2E/DX2 analytically ! ! D641 D(98,99,118,117) -22.2602 calculate D2E/DX2 analytically ! ! D642 D(98,99,118,119) 176.7678 calculate D2E/DX2 analytically ! ! D643 D(100,99,118,117) 138.7919 calculate D2E/DX2 analytically ! ! D644 D(100,99,118,119) -22.18 calculate D2E/DX2 analytically ! ! D645 D(81,100,101,102) 21.3211 calculate D2E/DX2 analytically ! ! D646 D(81,100,101,120) -177.3045 calculate D2E/DX2 analytically ! ! D647 D(99,100,101,102) -139.8631 calculate D2E/DX2 analytically ! ! D648 D(99,100,101,120) 21.5113 calculate D2E/DX2 analytically ! ! D649 D(100,101,102,83) -0.0992 calculate D2E/DX2 analytically ! ! D650 D(100,101,102,103) 161.2263 calculate D2E/DX2 analytically ! ! D651 D(120,101,102,83) -161.5676 calculate D2E/DX2 analytically ! ! D652 D(120,101,102,103) -0.2422 calculate D2E/DX2 analytically ! ! D653 D(100,101,120,119) -21.7387 calculate D2E/DX2 analytically ! ! D654 D(100,101,120,121) 178.4061 calculate D2E/DX2 analytically ! ! D655 D(102,101,120,119) 139.4005 calculate D2E/DX2 analytically ! ! D656 D(102,101,120,121) -20.4548 calculate D2E/DX2 analytically ! ! D657 D(83,102,103,104) 22.1128 calculate D2E/DX2 analytically ! ! D658 D(83,102,103,122) -178.2134 calculate D2E/DX2 analytically ! ! D659 D(101,102,103,104) -138.9143 calculate D2E/DX2 analytically ! ! D660 D(101,102,103,122) 20.7595 calculate D2E/DX2 analytically ! ! D661 D(102,103,104,105) -0.2951 calculate D2E/DX2 analytically ! ! D662 D(102,103,104,123) 158.0215 calculate D2E/DX2 analytically ! ! D663 D(122,103,104,105) -158.8191 calculate D2E/DX2 analytically ! ! D664 D(122,103,104,123) -0.5025 calculate D2E/DX2 analytically ! ! D665 D(102,103,122,121) -20.8398 calculate D2E/DX2 analytically ! ! D666 D(102,103,122,131) 168.2738 calculate D2E/DX2 analytically ! ! D667 D(104,103,122,121) 137.9428 calculate D2E/DX2 analytically ! ! D668 D(104,103,122,131) -32.9436 calculate D2E/DX2 analytically ! ! D669 D(103,104,105,84) -21.9675 calculate D2E/DX2 analytically ! ! D670 D(103,104,105,106) 138.6148 calculate D2E/DX2 analytically ! ! D671 D(123,104,105,84) 178.5533 calculate D2E/DX2 analytically ! ! D672 D(123,104,105,106) -20.8644 calculate D2E/DX2 analytically ! ! D673 D(103,104,123,124) -137.411 calculate D2E/DX2 analytically ! ! D674 D(103,104,123,133) 33.3089 calculate D2E/DX2 analytically ! ! D675 D(105,104,123,124) 21.1968 calculate D2E/DX2 analytically ! ! D676 D(105,104,123,133) -168.0833 calculate D2E/DX2 analytically ! ! D677 D(84,105,106,87) 0.2408 calculate D2E/DX2 analytically ! ! D678 D(84,105,106,107) 160.7 calculate D2E/DX2 analytically ! ! D679 D(104,105,106,87) -160.7136 calculate D2E/DX2 analytically ! ! D680 D(104,105,106,107) -0.2544 calculate D2E/DX2 analytically ! ! D681 D(87,106,107,108) 22.0787 calculate D2E/DX2 analytically ! ! D682 D(87,106,107,124) -178.6954 calculate D2E/DX2 analytically ! ! D683 D(105,106,107,108) -137.9562 calculate D2E/DX2 analytically ! ! D684 D(105,106,107,124) 21.2697 calculate D2E/DX2 analytically ! ! D685 D(106,107,108,109) 0.5631 calculate D2E/DX2 analytically ! ! D686 D(106,107,108,125) 158.8864 calculate D2E/DX2 analytically ! ! D687 D(124,107,108,109) -157.5573 calculate D2E/DX2 analytically ! ! D688 D(124,107,108,125) 0.7659 calculate D2E/DX2 analytically ! ! D689 D(106,107,124,123) -21.4591 calculate D2E/DX2 analytically ! ! D690 D(106,107,124,134) 167.9745 calculate D2E/DX2 analytically ! ! D691 D(108,107,124,123) 136.9501 calculate D2E/DX2 analytically ! ! D692 D(108,107,124,134) -33.6163 calculate D2E/DX2 analytically ! ! D693 D(107,108,109,88) -22.3221 calculate D2E/DX2 analytically ! ! D694 D(107,108,109,110) 139.0533 calculate D2E/DX2 analytically ! ! D695 D(125,108,109,88) 178.2201 calculate D2E/DX2 analytically ! ! D696 D(125,108,109,110) -20.4044 calculate D2E/DX2 analytically ! ! D697 D(107,108,125,126) -137.696 calculate D2E/DX2 analytically ! ! D698 D(107,108,125,135) 33.1599 calculate D2E/DX2 analytically ! ! D699 D(109,108,125,126) 20.8472 calculate D2E/DX2 analytically ! ! D700 D(109,108,125,135) -168.297 calculate D2E/DX2 analytically ! ! D701 D(88,109,110,91) -0.3022 calculate D2E/DX2 analytically ! ! D702 D(88,109,110,111) 161.4277 calculate D2E/DX2 analytically ! ! D703 D(108,109,110,91) -161.9646 calculate D2E/DX2 analytically ! ! D704 D(108,109,110,111) -0.2348 calculate D2E/DX2 analytically ! ! D705 D(91,110,111,112) 22.0126 calculate D2E/DX2 analytically ! ! D706 D(91,110,111,126) -177.8321 calculate D2E/DX2 analytically ! ! D707 D(109,110,111,112) -139.4539 calculate D2E/DX2 analytically ! ! D708 D(109,110,111,126) 20.7014 calculate D2E/DX2 analytically ! ! D709 D(110,111,112,113) -0.3279 calculate D2E/DX2 analytically ! ! D710 D(110,111,112,127) 158.3472 calculate D2E/DX2 analytically ! ! D711 D(126,111,112,113) -159.3362 calculate D2E/DX2 analytically ! ! D712 D(126,111,112,127) -0.6611 calculate D2E/DX2 analytically ! ! D713 D(110,111,126,125) -20.7948 calculate D2E/DX2 analytically ! ! D714 D(110,111,126,136) 168.1934 calculate D2E/DX2 analytically ! ! D715 D(112,111,126,125) 138.4748 calculate D2E/DX2 analytically ! ! D716 D(112,111,126,136) -32.5371 calculate D2E/DX2 analytically ! ! D717 D(111,112,113,92) -21.8165 calculate D2E/DX2 analytically ! ! D718 D(111,112,113,114) 138.8827 calculate D2E/DX2 analytically ! ! D719 D(127,112,113,92) 178.3778 calculate D2E/DX2 analytically ! ! D720 D(127,112,113,114) -20.9229 calculate D2E/DX2 analytically ! ! D721 D(111,112,127,128) -137.7054 calculate D2E/DX2 analytically ! ! D722 D(111,112,127,137) 33.0849 calculate D2E/DX2 analytically ! ! D723 D(113,112,127,128) 21.2615 calculate D2E/DX2 analytically ! ! D724 D(113,112,127,137) -167.9483 calculate D2E/DX2 analytically ! ! D725 D(92,113,114,95) 0.0221 calculate D2E/DX2 analytically ! ! D726 D(92,113,114,115) 160.8761 calculate D2E/DX2 analytically ! ! D727 D(112,113,114,95) -161.0054 calculate D2E/DX2 analytically ! ! D728 D(112,113,114,115) -0.1514 calculate D2E/DX2 analytically ! ! D729 D(95,114,115,116) 22.2021 calculate D2E/DX2 analytically ! ! D730 D(95,114,115,128) -178.3116 calculate D2E/DX2 analytically ! ! D731 D(113,114,115,116) -138.3331 calculate D2E/DX2 analytically ! ! D732 D(113,114,115,128) 21.1532 calculate D2E/DX2 analytically ! ! D733 D(114,115,116,117) 0.2244 calculate D2E/DX2 analytically ! ! D734 D(114,115,116,129) 158.6007 calculate D2E/DX2 analytically ! ! D735 D(128,115,116,117) -158.1297 calculate D2E/DX2 analytically ! ! D736 D(128,115,116,129) 0.2467 calculate D2E/DX2 analytically ! ! D737 D(114,115,128,127) -21.3575 calculate D2E/DX2 analytically ! ! D738 D(114,115,128,138) 167.8632 calculate D2E/DX2 analytically ! ! D739 D(116,115,128,127) 137.2701 calculate D2E/DX2 analytically ! ! D740 D(116,115,128,138) -33.5091 calculate D2E/DX2 analytically ! ! D741 D(115,116,117,96) -22.4432 calculate D2E/DX2 analytically ! ! D742 D(115,116,117,118) 138.2572 calculate D2E/DX2 analytically ! ! D743 D(129,116,117,96) 178.0343 calculate D2E/DX2 analytically ! ! D744 D(129,116,117,118) -21.2653 calculate D2E/DX2 analytically ! ! D745 D(115,116,129,130) -137.2947 calculate D2E/DX2 analytically ! ! D746 D(115,116,129,139) 33.5934 calculate D2E/DX2 analytically ! ! D747 D(117,116,129,130) 21.3445 calculate D2E/DX2 analytically ! ! D748 D(117,116,129,139) -167.7674 calculate D2E/DX2 analytically ! ! D749 D(96,117,118,99) 0.2454 calculate D2E/DX2 analytically ! ! D750 D(96,117,118,119) 161.3108 calculate D2E/DX2 analytically ! ! D751 D(116,117,118,99) -160.7562 calculate D2E/DX2 analytically ! ! D752 D(116,117,118,119) 0.3091 calculate D2E/DX2 analytically ! ! D753 D(99,118,119,120) 21.7419 calculate D2E/DX2 analytically ! ! D754 D(99,118,119,130) -178.4329 calculate D2E/DX2 analytically ! ! D755 D(117,118,119,120) -138.987 calculate D2E/DX2 analytically ! ! D756 D(117,118,119,130) 20.8382 calculate D2E/DX2 analytically ! ! D757 D(118,119,120,101) 0.1524 calculate D2E/DX2 analytically ! ! D758 D(118,119,120,121) 158.862 calculate D2E/DX2 analytically ! ! D759 D(130,119,120,101) -158.5449 calculate D2E/DX2 analytically ! ! D760 D(130,119,120,121) 0.1646 calculate D2E/DX2 analytically ! ! D761 D(118,119,130,129) -21.302 calculate D2E/DX2 analytically ! ! D762 D(118,119,130,140) 167.8736 calculate D2E/DX2 analytically ! ! D763 D(120,119,130,129) 137.6745 calculate D2E/DX2 analytically ! ! D764 D(120,119,130,140) -33.1498 calculate D2E/DX2 analytically ! ! D765 D(101,120,121,122) 20.8893 calculate D2E/DX2 analytically ! ! D766 D(101,120,121,132) -168.2747 calculate D2E/DX2 analytically ! ! D767 D(119,120,121,122) -138.0925 calculate D2E/DX2 analytically ! ! D768 D(119,120,121,132) 32.7434 calculate D2E/DX2 analytically ! ! D769 D(120,121,122,103) -0.123 calculate D2E/DX2 analytically ! ! D770 D(120,121,122,131) 170.8536 calculate D2E/DX2 analytically ! ! D771 D(132,121,122,103) -171.0527 calculate D2E/DX2 analytically ! ! D772 D(132,121,122,131) -0.0761 calculate D2E/DX2 analytically ! ! D773 D(104,123,124,107) 0.0494 calculate D2E/DX2 analytically ! ! D774 D(104,123,124,134) 170.7057 calculate D2E/DX2 analytically ! ! D775 D(133,123,124,107) -170.7656 calculate D2E/DX2 analytically ! ! D776 D(133,123,124,134) -0.1093 calculate D2E/DX2 analytically ! ! D777 D(108,125,126,111) -0.089 calculate D2E/DX2 analytically ! ! D778 D(108,125,126,136) 171.0106 calculate D2E/DX2 analytically ! ! D779 D(135,125,126,111) -171.0364 calculate D2E/DX2 analytically ! ! D780 D(135,125,126,136) 0.0631 calculate D2E/DX2 analytically ! ! D781 D(112,127,128,115) 0.0015 calculate D2E/DX2 analytically ! ! D782 D(112,127,128,138) 170.8664 calculate D2E/DX2 analytically ! ! D783 D(137,127,128,115) -170.878 calculate D2E/DX2 analytically ! ! D784 D(137,127,128,138) -0.0131 calculate D2E/DX2 analytically ! ! D785 D(116,129,130,119) 0.0782 calculate D2E/DX2 analytically ! ! D786 D(116,129,130,140) 170.9895 calculate D2E/DX2 analytically ! ! D787 D(139,129,130,119) -170.8969 calculate D2E/DX2 analytically ! ! D788 D(139,129,130,140) 0.0144 calculate D2E/DX2 analytically ! ! D789 D(156,151,152,153) -3.0767 calculate D2E/DX2 analytically ! ! D790 D(156,151,152,162) 179.4196 calculate D2E/DX2 analytically ! ! D791 D(161,151,152,153) 171.7939 calculate D2E/DX2 analytically ! ! D792 D(161,151,152,162) -5.7098 calculate D2E/DX2 analytically ! ! D793 D(152,151,156,155) 0.0424 calculate D2E/DX2 analytically ! ! D794 D(152,151,156,160) -179.2647 calculate D2E/DX2 analytically ! ! D795 D(161,151,156,155) -174.873 calculate D2E/DX2 analytically ! ! D796 D(161,151,156,160) 5.8199 calculate D2E/DX2 analytically ! ! D797 D(152,151,161,65) -76.2286 calculate D2E/DX2 analytically ! ! D798 D(152,151,161,163) 35.4396 calculate D2E/DX2 analytically ! ! D799 D(152,151,161,164) 168.8691 calculate D2E/DX2 analytically ! ! D800 D(156,151,161,65) 98.5489 calculate D2E/DX2 analytically ! ! D801 D(156,151,161,163) -149.7829 calculate D2E/DX2 analytically ! ! D802 D(156,151,161,164) -16.3534 calculate D2E/DX2 analytically ! ! D803 D(151,152,153,154) 3.8765 calculate D2E/DX2 analytically ! ! D804 D(151,152,153,157) -177.6956 calculate D2E/DX2 analytically ! ! D805 D(162,152,153,154) -178.5517 calculate D2E/DX2 analytically ! ! D806 D(162,152,153,157) -0.1239 calculate D2E/DX2 analytically ! ! D807 D(151,152,162,165) 174.9011 calculate D2E/DX2 analytically ! ! D808 D(151,152,162,166) -9.9205 calculate D2E/DX2 analytically ! ! D809 D(153,152,162,165) -2.5443 calculate D2E/DX2 analytically ! ! D810 D(153,152,162,166) 172.6341 calculate D2E/DX2 analytically ! ! D811 D(152,153,154,155) -1.5542 calculate D2E/DX2 analytically ! ! D812 D(152,153,154,158) 178.6203 calculate D2E/DX2 analytically ! ! D813 D(157,153,154,155) -179.9414 calculate D2E/DX2 analytically ! ! D814 D(157,153,154,158) 0.2331 calculate D2E/DX2 analytically ! ! D815 D(153,154,155,156) -1.651 calculate D2E/DX2 analytically ! ! D816 D(153,154,155,159) 179.3369 calculate D2E/DX2 analytically ! ! D817 D(158,154,155,156) 178.1755 calculate D2E/DX2 analytically ! ! D818 D(158,154,155,159) -0.8366 calculate D2E/DX2 analytically ! ! D819 D(154,155,156,151) 2.3905 calculate D2E/DX2 analytically ! ! D820 D(154,155,156,160) -178.3139 calculate D2E/DX2 analytically ! ! D821 D(159,155,156,151) -178.6018 calculate D2E/DX2 analytically ! ! D822 D(159,155,156,160) 0.6937 calculate D2E/DX2 analytically ! ! D823 D(151,161,163,44) -147.7379 calculate D2E/DX2 analytically ! ! D824 D(151,161,163,45) -144.1389 calculate D2E/DX2 analytically ! ! D825 D(164,161,163,44) 77.2922 calculate D2E/DX2 analytically ! ! D826 D(164,161,163,45) 80.8911 calculate D2E/DX2 analytically ! ! D827 D(152,162,166,47) 95.7278 calculate D2E/DX2 analytically ! ! D828 D(152,162,166,66) 73.0788 calculate D2E/DX2 analytically ! ! D829 D(165,162,166,47) -88.9146 calculate D2E/DX2 analytically ! ! D830 D(165,162,166,66) -111.5636 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Stoichiometry C138H28 Framework group C1[X(C138H28)] Deg. of freedom 492 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.463586 0.272283 -3.528087 2 6 0 -7.395924 1.595985 -3.147878 3 6 0 -6.168257 2.153780 -2.668587 4 6 0 -6.124922 3.052103 -1.518531 5 6 0 -7.306408 3.418871 -0.799093 6 6 0 -7.301669 3.460711 0.579111 7 6 0 -6.115781 3.137761 1.313089 8 6 0 -6.156436 2.307664 2.513507 9 6 0 -7.382870 1.783364 3.029787 10 6 0 -7.454000 0.484640 3.488869 11 6 0 -6.301171 -0.362034 3.457576 12 6 0 -6.378876 -1.761944 3.058346 13 6 0 -7.613715 -2.369127 2.661828 14 6 0 -7.659849 -3.217373 1.576890 15 6 0 -6.473416 -3.505489 0.827920 16 6 0 -6.473467 -3.547111 -0.629025 17 6 0 -7.660071 -3.306350 -1.393883 18 6 0 -7.615414 -2.524960 -2.528007 19 6 0 -6.381959 -1.939477 -2.960279 20 6 0 -6.307924 -0.567853 -3.448180 21 6 0 -5.045794 0.085205 -3.416063 22 6 0 -4.976033 1.469162 -3.022422 23 6 0 -3.701709 1.993854 -2.607676 24 6 0 -3.660078 2.875510 -1.497637 25 6 0 -4.891966 3.192745 -0.828833 26 6 0 -4.886186 3.237467 0.611427 27 6 0 -3.646303 2.957080 1.288073 28 6 0 -3.690144 2.133786 2.448995 29 6 0 -4.963055 1.640214 2.899080 30 6 0 -5.037201 0.283797 3.381852 31 6 0 -3.834351 -0.501469 3.392685 32 6 0 -3.909477 -1.868451 3.011876 33 6 0 -5.186605 -2.399888 2.622712 34 6 0 -5.234599 -3.289039 1.488433 35 6 0 -4.002547 -3.591581 0.812293 36 6 0 -4.002876 -3.628985 -0.607795 37 6 0 -5.234657 -3.365775 -1.300206 38 6 0 -5.188172 -2.544399 -2.484706 39 6 0 -3.911746 -2.032123 -2.903099 40 6 0 -3.838767 -0.692882 -3.371001 41 6 0 -2.565765 -0.037439 -3.396749 42 6 0 -2.494681 1.344053 -2.999861 43 6 0 -1.239377 1.889295 -2.589388 44 6 0 -1.203953 2.818021 -1.512169 45 6 0 -2.410100 3.108132 -0.842865 46 6 0 -2.405385 3.139462 0.606866 47 6 0 -1.187539 2.830604 1.270604 48 6 0 -1.232802 1.996548 2.435157 49 6 0 -2.487821 1.498509 2.883671 50 6 0 -2.560873 0.149353 3.380302 51 6 0 -1.376493 -0.633562 3.409106 52 6 0 -1.451332 -2.019704 3.029886 53 6 0 -2.708585 -2.548267 2.631428 54 6 0 -2.755979 -3.438156 1.499341 55 6 0 -1.543654 -3.750300 0.826070 56 6 0 -1.544708 -3.787214 -0.613110 57 6 0 -2.756563 -3.510913 -1.301576 58 6 0 -2.710492 -2.684376 -2.480787 59 6 0 -1.454641 -2.174712 -2.906042 60 6 0 -1.380990 -0.815304 -3.368081 61 6 0 -0.107095 -0.153622 -3.360474 62 6 0 -0.033827 1.211601 -2.973818 63 6 0 1.236807 1.755808 -2.586633 64 6 0 1.299920 2.685258 -1.511340 65 6 0 0.075763 3.232624 -0.875098 66 6 0 0.059628 3.031845 0.605627 67 6 0 1.274732 2.704455 1.272623 68 6 0 1.230401 1.868574 2.437745 69 6 0 -0.031604 1.354249 2.864429 70 6 0 -0.102929 0.019918 3.364549 71 6 0 1.093903 -0.763751 3.409901 72 6 0 1.021907 -2.150520 3.030760 73 6 0 -0.246007 -2.681421 2.622490 74 6 0 -0.292366 -3.562716 1.502592 75 6 0 0.932306 -3.882021 0.827332 76 6 0 0.930886 -3.919820 -0.611915 77 6 0 -0.294771 -3.634264 -1.300026 78 6 0 -0.250343 -2.813676 -2.463301 79 6 0 1.015596 -2.307435 -2.905282 80 6 0 1.088460 -0.948164 -3.367769 81 6 0 2.349569 -0.301387 -3.394001 82 6 0 2.426333 1.079422 -2.996766 83 6 0 3.695015 1.594997 -2.599863 84 6 0 3.745547 2.475976 -1.490521 85 6 0 2.526551 2.842697 -0.838830 86 6 0 2.519751 2.884639 0.609835 87 6 0 3.734340 2.569466 1.293567 88 6 0 3.689112 1.745413 2.452748 89 6 0 2.424623 1.240011 2.886187 90 6 0 2.354154 -0.109489 3.380436 91 6 0 3.552031 -0.891759 3.394412 92 6 0 3.482407 -2.258762 3.014030 93 6 0 2.216332 -2.808504 2.632730 94 6 0 2.170321 -3.698827 1.501578 95 6 0 3.394487 -3.984297 0.816079 96 6 0 3.392175 -4.023704 -0.603837 97 6 0 2.165957 -3.774275 -1.299197 98 6 0 2.209342 -2.948792 -2.478976 99 6 0 3.474004 -2.428873 -2.900470 100 6 0 3.545430 -1.089344 -3.367453 101 6 0 4.828769 -0.444651 -3.409509 102 6 0 4.906843 0.937864 -3.013167 103 6 0 6.164417 1.491109 -2.656359 104 6 0 6.214725 2.391297 -1.508163 105 6 0 5.002892 2.664354 -0.821590 106 6 0 4.998210 2.715662 0.618810 107 6 0 6.209198 2.485744 1.322356 108 6 0 6.159560 1.656465 2.521990 109 6 0 4.901429 1.119437 2.905318 110 6 0 4.830886 -0.238169 3.386378 111 6 0 6.019248 -1.014283 3.463169 112 6 0 5.948979 -2.413872 3.063284 113 6 0 4.696265 -2.922829 2.627007 114 6 0 4.650862 -3.813130 1.493360 115 6 0 5.860429 -4.160140 0.834266 116 6 0 5.857318 -4.205301 -0.622142 117 6 0 4.645506 -3.894672 -1.295354 118 6 0 4.687957 -3.074804 -2.481154 119 6 0 5.940165 -2.600669 -2.954872 120 6 0 6.014126 -1.228869 -3.441091 121 6 0 7.252973 -0.516573 -3.517758 122 6 0 7.326377 0.806084 -3.134860 123 6 0 7.427788 2.632936 -0.787455 124 6 0 7.424786 2.679375 0.590200 125 6 0 7.323029 1.005220 3.041500 126 6 0 7.255519 -0.293974 3.498504 127 6 0 7.113367 -3.148541 2.667994 128 6 0 7.070351 -3.997860 1.583933 129 6 0 7.063545 -4.095294 -1.386620 130 6 0 7.103576 -3.315383 -2.521783 131 1 0 8.300579 1.276948 -3.060503 132 1 0 8.171392 -1.050581 -3.735619 133 1 0 8.378035 2.631132 -1.310254 134 1 0 8.372882 2.711102 1.115849 135 1 0 8.295182 1.475755 2.942745 136 1 0 8.175714 -0.810788 3.748125 137 1 0 8.072120 -2.929311 3.124982 138 1 0 7.996195 -4.425423 1.214982 139 1 0 7.989624 -4.504310 -0.997743 140 1 0 8.060211 -3.130347 -2.997985 141 1 0 -8.433493 -0.161574 -3.745254 142 1 0 -8.314419 2.168121 -3.075433 143 1 0 -8.250526 3.518766 -1.323388 144 1 0 -8.242521 3.591243 1.102444 145 1 0 -8.300055 2.352895 2.926869 146 1 0 -8.424624 0.067824 3.734365 147 1 0 -8.544297 -2.050815 3.118758 148 1 0 -8.625371 -3.544651 1.207057 149 1 0 -8.625024 -3.613664 -1.005895 150 1 0 -8.546468 -2.237704 -3.004143 151 6 0 1.210368 5.782327 -0.640425 152 6 0 1.232198 6.086686 0.786393 153 6 0 2.459892 6.612984 1.337831 154 6 0 3.538797 6.894575 0.547217 155 6 0 3.488578 6.641792 -0.852932 156 6 0 2.363482 6.080073 -1.412686 157 1 0 2.494719 6.805708 2.407049 158 1 0 4.442095 7.310638 0.984883 159 1 0 4.347219 6.879038 -1.474259 160 1 0 2.338694 5.863028 -2.477518 161 6 0 0.102157 5.099465 -1.233550 162 6 0 0.158607 5.844166 1.610710 163 1 0 -0.883381 5.324065 -0.833220 164 1 0 0.097406 5.090393 -2.322430 165 1 0 0.242795 6.007612 2.681195 166 1 0 -0.818534 5.561908 1.246351 --------------------------------------------------------------------- Rotational constants (GHZ): 0.0215058 0.0113371 0.0103128 SvSCFP did not find density file 528. ONIOM: Cut between C /H 24 and C 45 factor= 0.723886 0.723886 ONIOM: Cut between C /H 27 and C 46 factor= 0.723886 0.723886 ONIOM: Cut between C /H 42 and C 43 factor= 0.723886 0.723886 ONIOM: Cut between C /H 49 and C 48 factor= 0.723886 0.723886 ONIOM: Cut between C /H 61 and C 62 factor= 0.723886 0.723886 ONIOM: Cut between C /H 70 and C 69 factor= 0.723886 0.723886 ONIOM: Cut between C /H 82 and C 63 factor= 0.723886 0.723886 ONIOM: Cut between C /H 84 and C 85 factor= 0.723886 0.723886 ONIOM: Cut between C /H 87 and C 86 factor= 0.723886 0.723886 ONIOM: Cut between C /H 89 and C 68 factor= 0.723886 0.723886 ONIOM: saving gridpoint 17 ONIOM: restoring gridpoint 3 on chk file. ONIOM: generating point 3 -- low level on real system. Standard basis: 6-31G (6D, 7F) There are 1298 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 1298 basis functions, 3148 primitive gaussians, 1298 cartesian basis functions 428 alpha electrons 428 beta electrons nuclear repulsion energy 31296.9482356835 Hartrees. NAtoms= 166 NActive= 166 NUniq= 166 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=T Big=T One-electron integrals computed using PRISM. NBasis= 1298 RedAO= T NBF= 1298 NBsUse= 1298 1.00D-06 NBFU= 1298 SCF restart from the checkpoint file: /work/wh1413/55CNT/TS/quino/quino_aTS_B3111.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -5274.52488480 A.U. after 1 cycles Convg = 0.5051D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 1298 NBasis= 1298 NAE= 428 NBE= 428 NFC= 0 NFV= 0 NROrb= 1298 NOA= 428 NOB= 428 NVA= 870 NVB= 870 **** Warning!!: The largest alpha MO coefficient is 0.13111509D+02 **** Warning!!: The smallest alpha delta epsilon is 0.52505187D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 167 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=T I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=11111111111111111111111111111111111111111111111111 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 501 degrees of freedom in the 1st order CPHF. IDoFFX=5. 501 vectors produced by pass 0 Test12= 3.72D-13 1.00D-09 XBig12= 2.00D+04 7.26D+01. AX will form 72 AO Fock derivatives at one time. 498 vectors produced by pass 1 Test12= 3.72D-13 1.00D-09 XBig12= 2.11D+03 4.44D+00. 498 vectors produced by pass 2 Test12= 3.72D-13 1.00D-09 XBig12= 6.10D+01 9.19D-01. 498 vectors produced by pass 3 Test12= 3.72D-13 1.00D-09 XBig12= 4.67D-01 5.21D-02. 498 vectors produced by pass 4 Test12= 3.72D-13 1.00D-09 XBig12= 9.84D-04 4.33D-03. 434 vectors produced by pass 5 Test12= 3.72D-13 1.00D-09 XBig12= 1.40D-06 1.25D-04. 235 vectors produced by pass 6 Test12= 3.72D-13 1.00D-09 XBig12= 1.68D-09 2.46D-06. 232 vectors produced by pass 7 Test12= 3.72D-13 1.00D-09 XBig12= 1.76D-12 1.08D-07. 202 vectors produced by pass 8 Test12= 3.72D-13 1.00D-09 XBig12= 5.58D-14 6.38D-09. 162 vectors produced by pass 9 Test12= 3.72D-13 1.00D-09 XBig12= 2.04D-14 5.53D-09. 152 vectors produced by pass 10 Test12= 3.72D-13 1.00D-09 XBig12= 2.11D-14 5.53D-09. 133 vectors produced by pass 11 Test12= 3.72D-13 1.00D-09 XBig12= 1.70D-14 5.70D-09. 115 vectors produced by pass 12 Test12= 3.72D-13 1.00D-09 XBig12= 1.35D-14 4.32D-09. 107 vectors produced by pass 13 Test12= 3.72D-13 1.00D-09 XBig12= 1.14D-14 3.40D-09. 104 vectors produced by pass 14 Test12= 3.72D-13 1.00D-09 XBig12= 1.76D-14 4.55D-09. 99 vectors produced by pass 15 Test12= 3.72D-13 1.00D-09 XBig12= 1.29D-14 3.50D-09. 90 vectors produced by pass 16 Test12= 3.72D-13 1.00D-09 XBig12= 1.05D-14 3.28D-09. 83 vectors produced by pass 17 Test12= 3.72D-13 1.00D-09 XBig12= 7.30D-15 2.56D-09. 80 vectors produced by pass 18 Test12= 3.72D-13 1.00D-09 XBig12= 1.08D-14 2.94D-09. 72 vectors produced by pass 19 Test12= 3.72D-13 1.00D-09 XBig12= 8.21D-15 3.62D-09. 66 vectors produced by pass 20 Test12= 3.72D-13 1.00D-09 XBig12= 9.82D-15 3.19D-09. 49 vectors produced by pass 21 Test12= 3.72D-13 1.00D-09 XBig12= 4.12D-15 2.05D-09. 45 vectors produced by pass 22 Test12= 3.72D-13 1.00D-09 XBig12= 4.28D-15 2.29D-09. 43 vectors produced by pass 23 Test12= 3.72D-13 1.00D-09 XBig12= 5.94D-15 2.34D-09. 39 vectors produced by pass 24 Test12= 3.72D-13 1.00D-09 XBig12= 4.96D-15 2.45D-09. 39 vectors produced by pass 25 Test12= 3.72D-13 1.00D-09 XBig12= 6.43D-15 2.04D-09. 35 vectors produced by pass 26 Test12= 3.72D-13 1.00D-09 XBig12= 3.83D-15 1.92D-09. 35 vectors produced by pass 27 Test12= 3.72D-13 1.00D-09 XBig12= 5.30D-15 1.84D-09. 35 vectors produced by pass 28 Test12= 3.72D-13 1.00D-09 XBig12= 5.54D-15 1.97D-09. 35 vectors produced by pass 29 Test12= 3.72D-13 1.00D-09 XBig12= 6.95D-15 2.12D-09. 35 vectors produced by pass 30 Test12= 3.72D-13 1.00D-09 XBig12= 6.01D-15 1.96D-09. 34 vectors produced by pass 31 Test12= 3.72D-13 1.00D-09 XBig12= 6.44D-15 2.44D-09. 33 vectors produced by pass 32 Test12= 3.72D-13 1.00D-09 XBig12= 6.78D-15 2.14D-09. 29 vectors produced by pass 33 Test12= 3.72D-13 1.00D-09 XBig12= 5.11D-15 1.92D-09. 29 vectors produced by pass 34 Test12= 3.72D-13 1.00D-09 XBig12= 6.27D-15 2.03D-09. 29 vectors produced by pass 35 Test12= 3.72D-13 1.00D-09 XBig12= 7.46D-15 1.91D-09. 29 vectors produced by pass 36 Test12= 3.72D-13 1.00D-09 XBig12= 9.18D-15 2.26D-09. 26 vectors produced by pass 37 Test12= 3.72D-13 1.00D-09 XBig12= 5.54D-15 2.32D-09. 26 vectors produced by pass 38 Test12= 3.72D-13 1.00D-09 XBig12= 6.77D-15 2.28D-09. 23 vectors produced by pass 39 Test12= 3.72D-13 1.00D-09 XBig12= 5.63D-15 2.04D-09. 21 vectors produced by pass 40 Test12= 3.72D-13 1.00D-09 XBig12= 6.03D-15 1.85D-09. 21 vectors produced by pass 41 Test12= 3.72D-13 1.00D-09 XBig12= 8.54D-15 2.26D-09. 20 vectors produced by pass 42 Test12= 3.72D-13 1.00D-09 XBig12= 5.88D-15 2.04D-09. 18 vectors produced by pass 43 Test12= 3.72D-13 1.00D-09 XBig12= 5.68D-15 1.83D-09. 18 vectors produced by pass 44 Test12= 3.72D-13 1.00D-09 XBig12= 6.92D-15 2.34D-09. 18 vectors produced by pass 45 Test12= 3.72D-13 1.00D-09 XBig12= 5.96D-15 1.83D-09. 12 vectors produced by pass 46 Test12= 3.72D-13 1.00D-09 XBig12= 4.00D-15 1.67D-09. 5 vectors produced by pass 47 Test12= 3.72D-13 1.00D-09 XBig12= 3.23D-15 1.48D-09. 1 vectors produced by pass 48 Test12= 3.72D-13 1.00D-09 XBig12= 2.53D-16 1.16D-09. 1 vectors produced by pass 49 Test12= 3.72D-13 1.00D-09 XBig12= 2.20D-16 1.13D-09. Applied DIIS recursively to reduced A of dimension 5642. DIIS for IP= 2 IOff= 500 NDo= 1 converged in2497 iterations. DIIS for IP= 0 IOff= 0 NDo= 50 converged in2506 iterations. DIIS for IP= 9 IOff= 450 NDo= 50 converged in2499 iterations. DIIS for IP= 6 IOff= 400 NDo= 50 converged in2499 iterations. DIIS for IP= 10 IOff= 350 NDo= 50 converged in2499 iterations. DIIS for IP= 1 IOff= 200 NDo= 50 converged in2500 iterations. DIIS for IP= 5 IOff= 100 NDo= 50 converged in2500 iterations. DIIS for IP= 7 IOff= 150 NDo= 50 converged in2500 iterations. DIIS for IP= 8 IOff= 300 NDo= 50 converged in2500 iterations. DIIS for IP= 4 IOff= 50 NDo= 50 converged in2500 iterations. DIIS for IP= 3 IOff= 250 NDo= 50 converged in2500 iterations. Isotropic polarizability for W= 0.000000 1752.60 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.23710 -10.21841 -10.21355 -10.21334 -10.21326 Alpha occ. eigenvalues -- -10.21311 -10.21303 -10.21294 -10.21285 -10.21279 Alpha occ. eigenvalues -- -10.21276 -10.21262 -10.21259 -10.21255 -10.21254 Alpha occ. eigenvalues -- -10.21249 -10.21247 -10.21247 -10.21244 -10.21244 Alpha occ. eigenvalues -- -10.21237 -10.21234 -10.21232 -10.21230 -10.21227 Alpha occ. eigenvalues -- -10.21225 -10.21225 -10.21225 -10.21223 -10.21215 Alpha occ. eigenvalues -- -10.21214 -10.21212 -10.21210 -10.21209 -10.21207 Alpha occ. eigenvalues -- -10.21199 -10.21198 -10.21197 -10.21193 -10.21188 Alpha occ. eigenvalues -- -10.21186 -10.21185 -10.21183 -10.21179 -10.21176 Alpha occ. eigenvalues -- -10.21172 -10.21171 -10.21167 -10.21163 -10.21162 Alpha occ. eigenvalues -- -10.21161 -10.21158 -10.21157 -10.21156 -10.21152 Alpha occ. eigenvalues -- -10.21146 -10.21145 -10.21144 -10.21144 -10.21134 Alpha occ. eigenvalues -- -10.21133 -10.21128 -10.21126 -10.21122 -10.21121 Alpha occ. eigenvalues -- -10.21118 -10.21117 -10.21116 -10.21114 -10.21112 Alpha occ. eigenvalues -- -10.21111 -10.21110 -10.21106 -10.21104 -10.21102 Alpha occ. eigenvalues -- -10.21101 -10.21097 -10.21096 -10.21095 -10.21091 Alpha occ. eigenvalues -- -10.21089 -10.21087 -10.21086 -10.21085 -10.21083 Alpha occ. eigenvalues -- -10.21082 -10.21077 -10.21070 -10.21067 -10.21067 Alpha occ. eigenvalues -- -10.21066 -10.21063 -10.21063 -10.21062 -10.21055 Alpha occ. eigenvalues -- -10.21049 -10.21047 -10.21042 -10.21037 -10.21032 Alpha occ. eigenvalues -- -10.21017 -10.21012 -10.20998 -10.20989 -10.20987 Alpha occ. eigenvalues -- -10.20981 -10.20946 -10.20916 -10.20871 -10.20817 Alpha occ. eigenvalues -- -10.20313 -10.20242 -10.20076 -10.20062 -10.20054 Alpha occ. eigenvalues -- -10.20054 -10.20051 -10.20042 -10.20033 -10.20023 Alpha occ. eigenvalues -- -10.20022 -10.20021 -10.20013 -10.20009 -10.20007 Alpha occ. eigenvalues -- -10.20001 -10.19997 -10.19997 -10.19989 -10.19980 Alpha occ. eigenvalues -- -10.19967 -10.19957 -10.19954 -10.19225 -10.19194 Alpha occ. eigenvalues -- -10.19095 -10.19029 -10.18854 -0.94305 -0.93301 Alpha occ. eigenvalues -- -0.93270 -0.93076 -0.92085 -0.92047 -0.91161 Alpha occ. eigenvalues -- -0.90316 -0.90294 -0.90184 -0.90151 -0.89112 Alpha occ. eigenvalues -- -0.89093 -0.88704 -0.87758 -0.87721 -0.87362 Alpha occ. eigenvalues -- -0.87283 -0.86761 -0.85541 -0.85473 -0.85435 Alpha occ. eigenvalues -- -0.85081 -0.85063 -0.84524 -0.84512 -0.84195 Alpha occ. eigenvalues -- -0.84173 -0.82829 -0.82760 -0.81732 -0.81555 Alpha occ. eigenvalues -- -0.81507 -0.80904 -0.80881 -0.80385 -0.80343 Alpha occ. eigenvalues -- -0.79464 -0.79204 -0.78713 -0.78063 -0.78042 Alpha occ. eigenvalues -- -0.78039 -0.78018 -0.77758 -0.77560 -0.77266 Alpha occ. eigenvalues -- -0.77238 -0.77133 -0.76960 -0.76089 -0.76058 Alpha occ. eigenvalues -- -0.74700 -0.74665 -0.74466 -0.74416 -0.74406 Alpha occ. eigenvalues -- -0.74375 -0.73642 -0.73258 -0.72804 -0.72786 Alpha occ. eigenvalues -- -0.72569 -0.72078 -0.71957 -0.71222 -0.70123 Alpha occ. eigenvalues -- -0.69128 -0.68996 -0.68257 -0.67309 -0.67269 Alpha occ. eigenvalues -- -0.67213 -0.67199 -0.67155 -0.66459 -0.66156 Alpha occ. eigenvalues -- -0.66033 -0.65827 -0.65818 -0.65793 -0.65766 Alpha occ. eigenvalues -- -0.65568 -0.63126 -0.63100 -0.62993 -0.62959 Alpha occ. eigenvalues -- -0.62483 -0.62229 -0.62225 -0.62216 -0.62201 Alpha occ. eigenvalues -- -0.61693 -0.61516 -0.60883 -0.60821 -0.60598 Alpha occ. eigenvalues -- -0.60436 -0.59959 -0.58674 -0.58470 -0.58416 Alpha occ. eigenvalues -- -0.58185 -0.58131 -0.58048 -0.58020 -0.57333 Alpha occ. eigenvalues -- -0.57130 -0.56761 -0.54456 -0.54170 -0.54009 Alpha occ. eigenvalues -- -0.53986 -0.53943 -0.53935 -0.53906 -0.53893 Alpha occ. eigenvalues -- -0.53843 -0.53471 -0.53430 -0.52891 -0.52790 Alpha occ. eigenvalues -- -0.52438 -0.52236 -0.52027 -0.51999 -0.51615 Alpha occ. eigenvalues -- -0.51603 -0.51017 -0.50386 -0.50134 -0.50076 Alpha occ. eigenvalues -- -0.49983 -0.49877 -0.49300 -0.49241 -0.49045 Alpha occ. eigenvalues -- -0.48909 -0.48881 -0.47406 -0.47330 -0.47309 Alpha occ. eigenvalues -- -0.47202 -0.47163 -0.47106 -0.47068 -0.47013 Alpha occ. eigenvalues -- -0.46835 -0.46571 -0.46524 -0.46066 -0.45987 Alpha occ. eigenvalues -- -0.45853 -0.45800 -0.45734 -0.45654 -0.45592 Alpha occ. eigenvalues -- -0.45419 -0.45071 -0.45045 -0.45026 -0.44764 Alpha occ. eigenvalues -- -0.44726 -0.44720 -0.44530 -0.44483 -0.44450 Alpha occ. eigenvalues -- -0.44408 -0.44338 -0.44097 -0.44032 -0.43654 Alpha occ. eigenvalues -- -0.43578 -0.43511 -0.43413 -0.43164 -0.43100 Alpha occ. eigenvalues -- -0.42888 -0.42854 -0.42605 -0.42562 -0.42526 Alpha occ. eigenvalues -- -0.42499 -0.42370 -0.42103 -0.42060 -0.41912 Alpha occ. eigenvalues -- -0.41755 -0.41623 -0.41574 -0.41517 -0.41472 Alpha occ. eigenvalues -- -0.41325 -0.41158 -0.40947 -0.40936 -0.40900 Alpha occ. eigenvalues -- -0.40685 -0.40601 -0.40495 -0.40326 -0.40269 Alpha occ. eigenvalues -- -0.40221 -0.39816 -0.39443 -0.39346 -0.39296 Alpha occ. eigenvalues -- -0.38831 -0.38103 -0.37988 -0.37842 -0.37540 Alpha occ. eigenvalues -- -0.37475 -0.37345 -0.37301 -0.36956 -0.36198 Alpha occ. eigenvalues -- -0.36165 -0.36096 -0.36011 -0.35836 -0.35781 Alpha occ. eigenvalues -- -0.35723 -0.35703 -0.35420 -0.35401 -0.35217 Alpha occ. eigenvalues -- -0.34900 -0.34585 -0.34395 -0.34379 -0.34271 Alpha occ. eigenvalues -- -0.34082 -0.34052 -0.33972 -0.33918 -0.33903 Alpha occ. eigenvalues -- -0.33671 -0.33633 -0.33180 -0.33115 -0.32798 Alpha occ. eigenvalues -- -0.32756 -0.32126 -0.32052 -0.31836 -0.31733 Alpha occ. eigenvalues -- -0.31657 -0.31448 -0.31348 -0.31300 -0.30739 Alpha occ. eigenvalues -- -0.30435 -0.30416 -0.30076 -0.29896 -0.29325 Alpha occ. eigenvalues -- -0.28913 -0.28875 -0.28491 -0.27490 -0.27481 Alpha occ. eigenvalues -- -0.27348 -0.26871 -0.26636 -0.26210 -0.26139 Alpha occ. eigenvalues -- -0.26074 -0.26061 -0.25989 -0.25624 -0.25076 Alpha occ. eigenvalues -- -0.24848 -0.24294 -0.24286 -0.24120 -0.24013 Alpha occ. eigenvalues -- -0.22875 -0.22450 -0.22378 -0.21847 -0.21758 Alpha occ. eigenvalues -- -0.21667 -0.21231 -0.21174 -0.20453 -0.19330 Alpha occ. eigenvalues -- -0.17429 -0.16074 -0.15649 Alpha virt. eigenvalues -- -0.10399 -0.10119 -0.08616 -0.06977 -0.06252 Alpha virt. eigenvalues -- -0.05665 -0.05254 -0.05093 -0.04978 -0.04696 Alpha virt. eigenvalues -- -0.04567 -0.04494 -0.04399 -0.04358 -0.04331 Alpha virt. eigenvalues -- -0.04302 -0.03525 -0.02024 -0.01979 -0.01874 Alpha virt. eigenvalues -- -0.01574 -0.01541 -0.01474 -0.01142 -0.01099 Alpha virt. eigenvalues -- -0.00144 -0.00080 0.00197 0.00638 0.01050 Alpha virt. eigenvalues -- 0.01694 0.01766 0.01831 0.02219 0.02700 Alpha virt. eigenvalues -- 0.03050 0.03115 0.04384 0.05244 0.05403 Alpha virt. eigenvalues -- 0.05781 0.05846 0.05872 0.06682 0.07149 Alpha virt. eigenvalues -- 0.07749 0.07804 0.08109 0.08190 0.08429 Alpha virt. eigenvalues -- 0.08455 0.08960 0.09012 0.09082 0.09218 Alpha virt. eigenvalues -- 0.09370 0.09690 0.09788 0.10332 0.10525 Alpha virt. eigenvalues -- 0.10764 0.11396 0.11547 0.11746 0.12071 Alpha virt. eigenvalues -- 0.12255 0.12311 0.12317 0.12385 0.12458 Alpha virt. eigenvalues -- 0.12613 0.12699 0.12948 0.13225 0.13501 Alpha virt. eigenvalues -- 0.13580 0.13639 0.13850 0.13955 0.14114 Alpha virt. eigenvalues -- 0.14574 0.15807 0.16787 0.17290 0.17780 Alpha virt. eigenvalues -- 0.18087 0.18099 0.18143 0.18144 0.19121 Alpha virt. eigenvalues -- 0.19373 0.19505 0.19610 0.19883 0.20435 Alpha virt. eigenvalues -- 0.20592 0.20738 0.21471 0.21597 0.21874 Alpha virt. eigenvalues -- 0.21905 0.21996 0.22001 0.22005 0.22086 Alpha virt. eigenvalues -- 0.22158 0.22649 0.22777 0.22813 0.23134 Alpha virt. eigenvalues -- 0.23308 0.23315 0.23556 0.23619 0.23696 Alpha virt. eigenvalues -- 0.23935 0.24288 0.24382 0.24404 0.24652 Alpha virt. eigenvalues -- 0.24925 0.24991 0.25032 0.25167 0.25220 Alpha virt. eigenvalues -- 0.25257 0.25285 0.25528 0.25559 0.25652 Alpha virt. eigenvalues -- 0.25837 0.25884 0.25938 0.26119 0.26475 Alpha virt. eigenvalues -- 0.26511 0.27283 0.27819 0.27881 0.27903 Alpha virt. eigenvalues -- 0.28094 0.28192 0.28454 0.28486 0.28606 Alpha virt. eigenvalues -- 0.28671 0.28854 0.29041 0.29083 0.29165 Alpha virt. eigenvalues -- 0.29484 0.30209 0.30915 0.30973 0.31902 Alpha virt. eigenvalues -- 0.32036 0.32070 0.32095 0.32216 0.32375 Alpha virt. eigenvalues -- 0.32858 0.33190 0.33320 0.33397 0.33431 Alpha virt. eigenvalues -- 0.33501 0.33543 0.33613 0.33733 0.33770 Alpha virt. eigenvalues -- 0.33830 0.33921 0.33971 0.34539 0.34599 Alpha virt. eigenvalues -- 0.35006 0.35265 0.35602 0.35643 0.35719 Alpha virt. eigenvalues -- 0.37166 0.37599 0.37788 0.37831 0.37988 Alpha virt. eigenvalues -- 0.38533 0.38721 0.39009 0.39030 0.39194 Alpha virt. eigenvalues -- 0.39504 0.39733 0.39919 0.40128 0.40185 Alpha virt. eigenvalues -- 0.40483 0.40652 0.41358 0.41671 0.42733 Alpha virt. eigenvalues -- 0.42972 0.43032 0.43213 0.43480 0.43564 Alpha virt. eigenvalues -- 0.43668 0.43873 0.44424 0.44487 0.44597 Alpha virt. eigenvalues -- 0.44754 0.44987 0.45384 0.45430 0.45494 Alpha virt. eigenvalues -- 0.45645 0.45959 0.46163 0.46383 0.46480 Alpha virt. eigenvalues -- 0.46614 0.46775 0.46855 0.46939 0.46986 Alpha virt. eigenvalues -- 0.47156 0.47276 0.47504 0.47710 0.47793 Alpha virt. eigenvalues -- 0.47941 0.47982 0.47998 0.48104 0.48267 Alpha virt. eigenvalues -- 0.48389 0.48568 0.48735 0.49174 0.49262 Alpha virt. eigenvalues -- 0.49574 0.49717 0.49878 0.50077 0.50455 Alpha virt. eigenvalues -- 0.50559 0.50728 0.50744 0.50933 0.50978 Alpha virt. eigenvalues -- 0.51145 0.51305 0.51719 0.51788 0.51943 Alpha virt. eigenvalues -- 0.51998 0.52024 0.52111 0.52173 0.52277 Alpha virt. eigenvalues -- 0.52476 0.52606 0.52666 0.52741 0.52756 Alpha virt. eigenvalues -- 0.52896 0.53216 0.53252 0.53272 0.53514 Alpha virt. eigenvalues -- 0.53549 0.53668 0.53832 0.53914 0.53931 Alpha virt. eigenvalues -- 0.53998 0.54162 0.54270 0.54292 0.54470 Alpha virt. eigenvalues -- 0.54631 0.54725 0.54841 0.55036 0.55121 Alpha virt. eigenvalues -- 0.55159 0.55294 0.55328 0.55403 0.55510 Alpha virt. eigenvalues -- 0.55606 0.55799 0.55983 0.56078 0.56135 Alpha virt. eigenvalues -- 0.56176 0.56266 0.56342 0.56391 0.56411 Alpha virt. eigenvalues -- 0.56542 0.56643 0.56910 0.56934 0.57038 Alpha virt. eigenvalues -- 0.57060 0.57136 0.57196 0.57253 0.57370 Alpha virt. eigenvalues -- 0.57426 0.57562 0.57630 0.57687 0.57818 Alpha virt. eigenvalues -- 0.57991 0.58016 0.58246 0.58321 0.58376 Alpha virt. eigenvalues -- 0.58458 0.58571 0.58616 0.58669 0.58803 Alpha virt. eigenvalues -- 0.58841 0.58930 0.59001 0.59068 0.59218 Alpha virt. eigenvalues -- 0.59334 0.59439 0.59552 0.59578 0.59769 Alpha virt. eigenvalues -- 0.59818 0.59878 0.60084 0.60143 0.60177 Alpha virt. eigenvalues -- 0.60185 0.60245 0.60402 0.60554 0.60611 Alpha virt. eigenvalues -- 0.60681 0.60840 0.60982 0.61008 0.61144 Alpha virt. eigenvalues -- 0.61268 0.61301 0.61314 0.61393 0.61463 Alpha virt. eigenvalues -- 0.61518 0.61569 0.61691 0.61799 0.61884 Alpha virt. eigenvalues -- 0.62042 0.62063 0.62090 0.62233 0.62329 Alpha virt. eigenvalues -- 0.62367 0.62520 0.62589 0.62640 0.62658 Alpha virt. eigenvalues -- 0.62688 0.62900 0.62969 0.63001 0.63087 Alpha virt. eigenvalues -- 0.63302 0.63357 0.63471 0.63567 0.63670 Alpha virt. eigenvalues -- 0.63884 0.64001 0.64111 0.64194 0.64297 Alpha virt. eigenvalues -- 0.64513 0.64546 0.64558 0.64678 0.64683 Alpha virt. eigenvalues -- 0.64733 0.64760 0.64844 0.65005 0.65162 Alpha virt. eigenvalues -- 0.65233 0.65487 0.65524 0.65648 0.65758 Alpha virt. eigenvalues -- 0.65938 0.65973 0.66384 0.66551 0.66612 Alpha virt. eigenvalues -- 0.66764 0.66823 0.66923 0.67027 0.67166 Alpha virt. eigenvalues -- 0.67364 0.67511 0.67758 0.67991 0.68149 Alpha virt. eigenvalues -- 0.68261 0.68313 0.68355 0.68429 0.68542 Alpha virt. eigenvalues -- 0.68701 0.68834 0.69044 0.69130 0.69337 Alpha virt. eigenvalues -- 0.69473 0.69669 0.69753 0.69840 0.69954 Alpha virt. eigenvalues -- 0.70181 0.70185 0.70281 0.70447 0.70626 Alpha virt. eigenvalues -- 0.70810 0.70890 0.71025 0.71223 0.71357 Alpha virt. eigenvalues -- 0.71447 0.71656 0.71762 0.71831 0.72048 Alpha virt. eigenvalues -- 0.72148 0.72420 0.73186 0.73783 0.73959 Alpha virt. eigenvalues -- 0.74260 0.74376 0.74478 0.74647 0.74826 Alpha virt. eigenvalues -- 0.75015 0.75306 0.75629 0.75913 0.76036 Alpha virt. eigenvalues -- 0.76183 0.76388 0.76537 0.76671 0.76805 Alpha virt. eigenvalues -- 0.76952 0.77349 0.77569 0.77727 0.77985 Alpha virt. eigenvalues -- 0.78132 0.78169 0.78287 0.78403 0.78459 Alpha virt. eigenvalues -- 0.78491 0.78557 0.78621 0.78733 0.78781 Alpha virt. eigenvalues -- 0.78928 0.79030 0.79117 0.79206 0.79597 Alpha virt. eigenvalues -- 0.79926 0.80255 0.80436 0.80760 0.81547 Alpha virt. eigenvalues -- 0.81580 0.81716 0.81901 0.82163 0.82576 Alpha virt. eigenvalues -- 0.82604 0.82625 0.82726 0.82886 0.83095 Alpha virt. eigenvalues -- 0.83614 0.83815 0.83878 0.84293 0.84489 Alpha virt. eigenvalues -- 0.84803 0.85086 0.85433 0.85733 0.85895 Alpha virt. eigenvalues -- 0.86053 0.86557 0.86844 0.86878 0.87168 Alpha virt. eigenvalues -- 0.87492 0.87992 0.88173 0.88754 0.89074 Alpha virt. eigenvalues -- 0.89406 0.89647 0.89782 0.90210 0.90525 Alpha virt. eigenvalues -- 0.91652 0.91698 0.91754 0.91777 0.92286 Alpha virt. eigenvalues -- 0.92654 0.92885 0.92916 0.92925 0.93171 Alpha virt. eigenvalues -- 0.93276 0.94239 0.94897 0.95321 0.95509 Alpha virt. eigenvalues -- 0.95556 0.95825 0.96196 0.96293 0.96435 Alpha virt. eigenvalues -- 0.96512 0.96567 0.96603 0.96786 0.96954 Alpha virt. eigenvalues -- 0.97070 0.97147 0.97300 0.97369 0.97459 Alpha virt. eigenvalues -- 0.97604 0.97823 0.98144 0.98296 0.98468 Alpha virt. eigenvalues -- 0.98676 0.98684 0.99045 0.99283 0.99372 Alpha virt. eigenvalues -- 0.99463 0.99504 0.99568 0.99787 0.99887 Alpha virt. eigenvalues -- 1.00109 1.00215 1.00337 1.00607 1.00816 Alpha virt. eigenvalues -- 1.01046 1.01351 1.01629 1.01730 1.01996 Alpha virt. eigenvalues -- 1.02237 1.02432 1.02539 1.02635 1.02986 Alpha virt. eigenvalues -- 1.02999 1.03111 1.03242 1.03509 1.03981 Alpha virt. eigenvalues -- 1.04188 1.04306 1.04478 1.04751 1.05015 Alpha virt. eigenvalues -- 1.05151 1.05316 1.05483 1.05714 1.06060 Alpha virt. eigenvalues -- 1.06324 1.06633 1.06910 1.07120 1.07209 Alpha virt. eigenvalues -- 1.07361 1.07633 1.08089 1.08428 1.08465 Alpha virt. eigenvalues -- 1.08612 1.08785 1.08888 1.08998 1.09554 Alpha virt. eigenvalues -- 1.09574 1.09654 1.09864 1.09971 1.10185 Alpha virt. eigenvalues -- 1.10934 1.11112 1.11266 1.11433 1.11877 Alpha virt. eigenvalues -- 1.12125 1.12400 1.12523 1.12737 1.12967 Alpha virt. eigenvalues -- 1.13305 1.13340 1.13670 1.13755 1.13802 Alpha virt. eigenvalues -- 1.14089 1.14808 1.14909 1.15005 1.15243 Alpha virt. eigenvalues -- 1.15378 1.15496 1.15693 1.15776 1.15929 Alpha virt. eigenvalues -- 1.16095 1.16220 1.16292 1.16428 1.16709 Alpha virt. eigenvalues -- 1.16976 1.17259 1.17335 1.17593 1.17787 Alpha virt. eigenvalues -- 1.18018 1.18079 1.18529 1.18652 1.18737 Alpha virt. eigenvalues -- 1.18906 1.19119 1.19257 1.19417 1.19485 Alpha virt. eigenvalues -- 1.19561 1.19820 1.20004 1.20308 1.20372 Alpha virt. eigenvalues -- 1.20619 1.20870 1.21170 1.21608 1.21702 Alpha virt. eigenvalues -- 1.22051 1.22167 1.22337 1.22850 1.23100 Alpha virt. eigenvalues -- 1.23374 1.23518 1.23745 1.23982 1.24336 Alpha virt. eigenvalues -- 1.24758 1.24796 1.24935 1.25275 1.25446 Alpha virt. eigenvalues -- 1.25477 1.25768 1.25825 1.26077 1.26128 Alpha virt. eigenvalues -- 1.26218 1.26551 1.27144 1.27290 1.27567 Alpha virt. eigenvalues -- 1.27880 1.28158 1.28577 1.28842 1.29106 Alpha virt. eigenvalues -- 1.29397 1.29587 1.29694 1.30283 1.30463 Alpha virt. eigenvalues -- 1.30807 1.31015 1.31208 1.31406 1.31715 Alpha virt. eigenvalues -- 1.31865 1.32006 1.32316 1.32643 1.32692 Alpha virt. eigenvalues -- 1.32943 1.33712 1.33808 1.33961 1.34467 Alpha virt. eigenvalues -- 1.34738 1.34934 1.35059 1.35639 1.36040 Alpha virt. eigenvalues -- 1.36146 1.36395 1.36505 1.36900 1.36986 Alpha virt. eigenvalues -- 1.37288 1.37297 1.37484 1.37854 1.37941 Alpha virt. eigenvalues -- 1.38220 1.38452 1.38786 1.39024 1.39233 Alpha virt. eigenvalues -- 1.39354 1.39517 1.39590 1.40157 1.40274 Alpha virt. eigenvalues -- 1.40558 1.40620 1.40719 1.40997 1.41486 Alpha virt. eigenvalues -- 1.41880 1.42100 1.42401 1.42740 1.43807 Alpha virt. eigenvalues -- 1.44499 1.44993 1.45332 1.46072 1.46364 Alpha virt. eigenvalues -- 1.46641 1.47049 1.47090 1.47238 1.48117 Alpha virt. eigenvalues -- 1.48415 1.48680 1.48916 1.49164 1.49318 Alpha virt. eigenvalues -- 1.49416 1.49917 1.50397 1.50509 1.50965 Alpha virt. eigenvalues -- 1.51290 1.51347 1.51710 1.51834 1.51905 Alpha virt. eigenvalues -- 1.52031 1.52187 1.52297 1.52476 1.52668 Alpha virt. eigenvalues -- 1.53053 1.53451 1.53640 1.54092 1.54512 Alpha virt. eigenvalues -- 1.55021 1.55615 1.55992 1.56139 1.56223 Alpha virt. eigenvalues -- 1.56702 1.57175 1.57720 1.58403 1.58576 Alpha virt. eigenvalues -- 1.58851 1.59413 1.59745 1.60090 1.60253 Alpha virt. eigenvalues -- 1.60573 1.61362 1.62051 1.62392 1.62902 Alpha virt. eigenvalues -- 1.63334 1.63568 1.63943 1.64011 1.64166 Alpha virt. eigenvalues -- 1.64303 1.64564 1.64762 1.65024 1.65092 Alpha virt. eigenvalues -- 1.65371 1.65825 1.66980 1.67906 1.68921 Alpha virt. eigenvalues -- 1.69809 1.70015 1.70558 1.71291 1.71678 Alpha virt. eigenvalues -- 1.73272 1.73714 1.74126 1.74303 1.74814 Alpha virt. eigenvalues -- 1.75189 1.76001 1.76727 1.76867 1.77527 Alpha virt. eigenvalues -- 1.79073 1.80112 1.80711 1.81261 1.82664 Alpha virt. eigenvalues -- 1.86200 1.87135 1.88176 1.89382 1.89699 Alpha virt. eigenvalues -- 1.91905 1.92707 1.92997 1.93827 1.93978 Alpha virt. eigenvalues -- 1.95037 1.95778 1.98928 2.00801 2.04578 Alpha virt. eigenvalues -- 2.06895 2.13868 2.14751 2.16793 2.41768 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C -0.149520 2 C -0.150776 3 C 0.027510 4 C 0.029992 5 C -0.150303 6 C -0.149343 7 C 0.025997 8 C 0.027942 9 C -0.151149 10 C -0.149651 11 C 0.027701 12 C 0.028321 13 C -0.149438 14 C -0.149057 15 C 0.026629 16 C 0.027205 17 C -0.149491 18 C -0.149121 19 C 0.027307 20 C 0.028789 21 C -0.010684 22 C -0.007624 23 C -0.007957 24 C -0.000789 25 C -0.013294 26 C -0.014985 27 C 0.000681 28 C 0.003074 29 C -0.011229 30 C -0.007007 31 C -0.009240 32 C 0.000311 33 C -0.012908 34 C -0.009496 35 C -0.003989 36 C -0.003913 37 C -0.010067 38 C -0.010508 39 C -0.003578 40 C -0.000006 41 C -0.001938 42 C -0.003715 43 C 0.035102 44 C 0.045588 45 C -0.026860 46 C -0.026729 47 C 0.021161 48 C 0.003187 49 C -0.009267 50 C 0.006780 51 C -0.005594 52 C 0.005004 53 C -0.002047 54 C 0.003307 55 C 0.000236 56 C 0.001678 57 C 0.001965 58 C 0.000607 59 C -0.000757 60 C -0.004039 61 C -0.007529 62 C -0.051014 63 C 0.033305 64 C 0.015763 65 C -0.114889 66 C 0.035362 67 C 0.041326 68 C 0.003840 69 C -0.029717 70 C 0.001815 71 C -0.006235 72 C 0.004914 73 C -0.004630 74 C 0.001034 75 C 0.000049 76 C 0.002036 77 C -0.002576 78 C -0.003205 79 C -0.002000 80 C -0.002489 81 C -0.003936 82 C -0.001892 83 C -0.010933 84 C -0.005212 85 C 0.002912 86 C -0.002042 87 C -0.005762 88 C 0.002887 89 C -0.010651 90 C 0.006623 91 C -0.009087 92 C -0.000303 93 C -0.001996 94 C 0.003191 95 C -0.003887 96 C -0.003602 97 C 0.001431 98 C 0.001666 99 C -0.004702 100 C 0.001734 101 C -0.011873 102 C -0.007744 103 C 0.027180 104 C 0.028718 105 C -0.010813 106 C -0.009903 107 C 0.023945 108 C 0.026590 109 C -0.010539 110 C -0.007749 111 C 0.027947 112 C 0.028166 113 C -0.012750 114 C -0.009663 115 C 0.026674 116 C 0.027284 117 C -0.010673 118 C -0.009691 119 C 0.026558 120 C 0.029264 121 C -0.149872 122 C -0.150884 123 C -0.151438 124 C -0.149590 125 C -0.150757 126 C -0.149877 127 C -0.149173 128 C -0.148990 129 C -0.149687 130 C -0.148832 131 H 0.131658 132 H 0.132107 133 H 0.131496 134 H 0.131241 135 H 0.131830 136 H 0.132408 137 H 0.132670 138 H 0.132674 139 H 0.132881 140 H 0.132693 141 H 0.132483 142 H 0.132357 143 H 0.132466 144 H 0.132259 145 H 0.132313 146 H 0.132501 147 H 0.132905 148 H 0.132832 149 H 0.132867 150 H 0.132813 151 C 0.106500 152 C 0.126319 153 C -0.146464 154 C -0.121915 155 C -0.124052 156 C -0.143437 157 H 0.131428 158 H 0.130553 159 H 0.131856 160 H 0.133010 161 C -0.335841 162 C -0.358867 163 H 0.159276 164 H 0.146408 165 H 0.137932 166 H 0.146405 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017037 2 C -0.018418 3 C 0.027510 4 C 0.029992 5 C -0.017837 6 C -0.017085 7 C 0.025997 8 C 0.027942 9 C -0.018836 10 C -0.017149 11 C 0.027701 12 C 0.028321 13 C -0.016533 14 C -0.016225 15 C 0.026629 16 C 0.027205 17 C -0.016624 18 C -0.016308 19 C 0.027307 20 C 0.028789 21 C -0.010684 22 C -0.007624 23 C -0.007957 24 C -0.000789 25 C -0.013294 26 C -0.014985 27 C 0.000681 28 C 0.003074 29 C -0.011229 30 C -0.007007 31 C -0.009240 32 C 0.000311 33 C -0.012908 34 C -0.009496 35 C -0.003989 36 C -0.003913 37 C -0.010067 38 C -0.010508 39 C -0.003578 40 C -0.000006 41 C -0.001938 42 C -0.003715 43 C 0.035102 44 C 0.045588 45 C -0.026860 46 C -0.026729 47 C 0.021161 48 C 0.003187 49 C -0.009267 50 C 0.006780 51 C -0.005594 52 C 0.005004 53 C -0.002047 54 C 0.003307 55 C 0.000236 56 C 0.001678 57 C 0.001965 58 C 0.000607 59 C -0.000757 60 C -0.004039 61 C -0.007529 62 C -0.051014 63 C 0.033305 64 C 0.015763 65 C -0.114889 66 C 0.035362 67 C 0.041326 68 C 0.003840 69 C -0.029717 70 C 0.001815 71 C -0.006235 72 C 0.004914 73 C -0.004630 74 C 0.001034 75 C 0.000049 76 C 0.002036 77 C -0.002576 78 C -0.003205 79 C -0.002000 80 C -0.002489 81 C -0.003936 82 C -0.001892 83 C -0.010933 84 C -0.005212 85 C 0.002912 86 C -0.002042 87 C -0.005762 88 C 0.002887 89 C -0.010651 90 C 0.006623 91 C -0.009087 92 C -0.000303 93 C -0.001996 94 C 0.003191 95 C -0.003887 96 C -0.003602 97 C 0.001431 98 C 0.001666 99 C -0.004702 100 C 0.001734 101 C -0.011873 102 C -0.007744 103 C 0.027180 104 C 0.028718 105 C -0.010813 106 C -0.009903 107 C 0.023945 108 C 0.026590 109 C -0.010539 110 C -0.007749 111 C 0.027947 112 C 0.028166 113 C -0.012750 114 C -0.009663 115 C 0.026674 116 C 0.027284 117 C -0.010673 118 C -0.009691 119 C 0.026558 120 C 0.029264 121 C -0.017765 122 C -0.019226 123 C -0.019942 124 C -0.018349 125 C -0.018927 126 C -0.017469 127 C -0.016503 128 C -0.016316 129 C -0.016806 130 C -0.016139 151 C 0.106500 152 C 0.126319 153 C -0.015036 154 C 0.008638 155 C 0.007804 156 C -0.010427 161 C -0.030157 162 C -0.074530 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.007263 2 C -0.017672 3 C -0.011577 4 C -0.010809 5 C -0.006054 6 C -0.012145 7 C -0.027838 8 C -0.023846 9 C -0.010326 10 C -0.031635 11 C -0.008956 12 C -0.019498 13 C -0.007514 14 C -0.022040 15 C -0.014675 16 C -0.021851 17 C -0.007352 18 C -0.017666 19 C -0.015019 20 C -0.020505 21 C -0.006628 22 C -0.000132 23 C 0.015443 24 C 0.006213 25 C -0.009484 26 C -0.000544 27 C 0.023038 28 C -0.016545 29 C 0.029261 30 C -0.012434 31 C 0.019113 32 C -0.001933 33 C 0.006215 34 C -0.005781 35 C 0.020119 36 C 0.012292 37 C -0.005983 38 C -0.000324 39 C 0.013334 40 C 0.016517 41 C -0.007192 42 C -0.021018 43 C 0.007327 44 C -0.043654 45 C -0.030193 46 C -0.004831 47 C 0.039129 48 C -0.024705 49 C 0.010948 50 C -0.019193 51 C 0.020871 52 C -0.013840 53 C -0.001641 54 C -0.016482 55 C -0.001091 56 C -0.005204 57 C -0.008248 58 C -0.018020 59 C 0.003093 60 C -0.012346 61 C 0.041124 62 C -0.009764 63 C 0.024090 64 C -0.081347 65 C 0.327200 66 C -0.019839 67 C -0.006964 68 C -0.022808 69 C 0.008673 70 C -0.002914 71 C 0.008651 72 C -0.014707 73 C 0.028969 74 C 0.015813 75 C -0.003177 76 C -0.010889 77 C 0.024280 78 C 0.019159 79 C 0.004325 80 C -0.027874 81 C 0.002158 82 C -0.033007 83 C 0.016369 84 C -0.004363 85 C 0.002879 86 C 0.024689 87 C 0.012996 88 C -0.001392 89 C 0.011569 90 C -0.019511 91 C 0.022050 92 C -0.001153 93 C 0.002380 94 C -0.019032 95 C 0.021073 96 C 0.014031 97 C -0.005961 98 C -0.019313 99 C 0.014323 100 C 0.017512 101 C -0.006007 102 C -0.003364 103 C -0.004098 104 C -0.020221 105 C 0.005888 106 C -0.003222 107 C -0.028463 108 C -0.019489 109 C 0.024911 110 C -0.012397 111 C -0.006207 112 C -0.026250 113 C 0.005507 114 C -0.007912 115 C -0.013426 116 C -0.023470 117 C -0.006521 118 C -0.002074 119 C -0.014726 120 C -0.021656 121 C -0.007190 122 C -0.017726 123 C -0.001075 124 C -0.008422 125 C -0.010753 126 C -0.023488 127 C -0.006406 128 C -0.018946 129 C -0.007460 130 C -0.015695 131 H 0.021341 132 H 0.018663 133 H 0.016047 134 H 0.016559 135 H 0.020085 136 H 0.018103 137 H 0.022651 138 H 0.020437 139 H 0.020874 140 H 0.022208 141 H 0.018475 142 H 0.021400 143 H 0.017609 144 H 0.018462 145 H 0.019040 146 H 0.018602 147 H 0.022376 148 H 0.020416 149 H 0.020750 150 H 0.022202 151 C -0.071809 152 C 0.032404 153 C -0.022979 154 C 0.058086 155 C -0.040260 156 C -0.096800 157 H 0.029080 158 H 0.008909 159 H 0.023334 160 H 0.035703 161 C -0.060178 162 C -0.114780 163 H 0.022733 164 H 0.030060 165 H 0.026467 166 H 0.042568 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.011212 2 C 0.003728 3 C -0.011577 4 C -0.010809 5 C 0.011555 6 C 0.006317 7 C -0.027838 8 C -0.023846 9 C 0.008714 10 C -0.013033 11 C -0.008956 12 C -0.019498 13 C 0.014861 14 C -0.001625 15 C -0.014675 16 C -0.021851 17 C 0.013397 18 C 0.004536 19 C -0.015019 20 C -0.020505 21 C -0.006628 22 C -0.000132 23 C 0.015443 24 C 0.006213 25 C -0.009484 26 C -0.000544 27 C 0.023038 28 C -0.016545 29 C 0.029261 30 C -0.012434 31 C 0.019113 32 C -0.001933 33 C 0.006215 34 C -0.005781 35 C 0.020119 36 C 0.012292 37 C -0.005983 38 C -0.000324 39 C 0.013334 40 C 0.016517 41 C -0.007192 42 C -0.021018 43 C 0.007327 44 C -0.043654 45 C -0.030193 46 C -0.004831 47 C 0.039129 48 C -0.024705 49 C 0.010948 50 C -0.019193 51 C 0.020871 52 C -0.013840 53 C -0.001641 54 C -0.016482 55 C -0.001091 56 C -0.005204 57 C -0.008248 58 C -0.018020 59 C 0.003093 60 C -0.012346 61 C 0.041124 62 C -0.009764 63 C 0.024090 64 C -0.081347 65 C 0.327200 66 C -0.019839 67 C -0.006964 68 C -0.022808 69 C 0.008673 70 C -0.002914 71 C 0.008651 72 C -0.014707 73 C 0.028969 74 C 0.015813 75 C -0.003177 76 C -0.010889 77 C 0.024280 78 C 0.019159 79 C 0.004325 80 C -0.027874 81 C 0.002158 82 C -0.033007 83 C 0.016369 84 C -0.004363 85 C 0.002879 86 C 0.024689 87 C 0.012996 88 C -0.001392 89 C 0.011569 90 C -0.019511 91 C 0.022050 92 C -0.001153 93 C 0.002380 94 C -0.019032 95 C 0.021073 96 C 0.014031 97 C -0.005961 98 C -0.019313 99 C 0.014323 100 C 0.017512 101 C -0.006007 102 C -0.003364 103 C -0.004098 104 C -0.020221 105 C 0.005888 106 C -0.003222 107 C -0.028463 108 C -0.019489 109 C 0.024911 110 C -0.012397 111 C -0.006207 112 C -0.026250 113 C 0.005507 114 C -0.007912 115 C -0.013426 116 C -0.023470 117 C -0.006521 118 C -0.002074 119 C -0.014726 120 C -0.021656 121 C 0.011473 122 C 0.003615 123 C 0.014971 124 C 0.008137 125 C 0.009332 126 C -0.005385 127 C 0.016245 128 C 0.001492 129 C 0.013415 130 C 0.006513 131 H 0.000000 132 H 0.000000 133 H 0.000000 134 H 0.000000 135 H 0.000000 136 H 0.000000 137 H 0.000000 138 H 0.000000 139 H 0.000000 140 H 0.000000 141 H 0.000000 142 H 0.000000 143 H 0.000000 144 H 0.000000 145 H 0.000000 146 H 0.000000 147 H 0.000000 148 H 0.000000 149 H 0.000000 150 H 0.000000 151 C -0.071809 152 C 0.032404 153 C 0.006101 154 C 0.066995 155 C -0.016926 156 C -0.061097 157 H 0.000000 158 H 0.000000 159 H 0.000000 160 H 0.000000 161 C -0.007385 162 C -0.045745 163 H 0.000000 164 H 0.000000 165 H 0.000000 166 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 109772.8259 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.7191 Y= 2.6874 Z= 0.0520 Tot= 2.7824 Quadrupole moment (field-independent basis, Debye-Ang): XX= -621.5767 YY= -762.9845 ZZ= -774.9035 XY= -0.5908 XZ= -0.0591 YZ= 0.6422 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 98.2449 YY= -43.1629 ZZ= -55.0820 XY= -0.5908 XZ= -0.0591 YZ= 0.6422 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -23.1812 YYY= 136.0600 ZZZ= 3.7619 XYY= 72.9941 XXY= -10.6103 XXZ= -0.2650 XZZ= 15.3560 YZZ= 56.8095 YYZ= 10.9432 XYZ= 0.1494 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -80648.3025 YYYY= -39262.9220 ZZZZ= -27276.3047 XXXY= -440.1393 XXXZ= 7.9744 YYYX= 314.6595 YYYZ= 123.5977 ZZZX= 2.2192 ZZZY= 25.6000 XXYY= -21514.3120 XXZZ= -19898.1791 YYZZ= -10900.7288 XXYZ= 2.5335 YYXZ= 15.8101 ZZXY= 40.2910 N-N= 3.129694823568D+04 E-N=-7.482729692073D+04 KE= 5.247119750136D+03 Exact polarizability:2762.978 9.1481409.536 -2.378 8.8311085.292 Approx polarizability:7272.891 12.1573602.861 -18.216 12.3652890.416 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.004232244 RMS 0.000682244 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 3 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 2 on chk file. ONIOM: generating point 2 -- high level on model system. Standard basis: 6-31G(d) (6D, 7F) There are 396 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 396 basis functions, 744 primitive gaussians, 396 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1967.4317814233 Hartrees. NAtoms= 166 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 396 RedAO= T NBF= 396 NBsUse= 396 1.00D-06 NBFU= 396 SCF restart from the checkpoint file: /work/wh1413/55CNT/TS/quino/quino_aTS_B3111.chk Initial guess 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) 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) 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. Keep R1 ints in memory in canonical form, NReq=3121628471. SCF Done: E(RB3LYP) = -925.199186509 A.U. after 1 cycles Convg = 0.5671D-08 -V/T = 2.0096 Range of M.O.s used for correlation: 1 396 NBasis= 396 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 396 NOA= 81 NOB= 81 NVA= 315 NVB= 315 **** Warning!!: The smallest alpha delta epsilon is 0.71934051D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 43 centers at a time, making 1 passes doing MaxLOS=2. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=2. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=00000000000000000000000100100000000000000111111110 IDoAtm=00000000001111111111000000000001011110100000000000 IDoAtm=00000000000000000000000000000000000000000000000000 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=3090326978. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=5. 126 vectors produced by pass 0 Test12= 2.55D-14 1.00D-09 XBig12= 1.33D+03 3.33D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 2.55D-14 1.00D-09 XBig12= 1.63D+02 1.37D+00. 126 vectors produced by pass 2 Test12= 2.55D-14 1.00D-09 XBig12= 1.77D+00 1.55D-01. 126 vectors produced by pass 3 Test12= 2.55D-14 1.00D-09 XBig12= 6.93D-03 9.36D-03. 126 vectors produced by pass 4 Test12= 2.55D-14 1.00D-09 XBig12= 1.35D-05 4.03D-04. 110 vectors produced by pass 5 Test12= 2.55D-14 1.00D-09 XBig12= 1.56D-08 1.02D-05. 15 vectors produced by pass 6 Test12= 2.55D-14 1.00D-09 XBig12= 1.43D-11 2.49D-07. 3 vectors produced by pass 7 Test12= 2.55D-14 1.00D-09 XBig12= 1.15D-14 7.88D-09. Inverted reduced A of dimension 758 with in-core refinement. Isotropic polarizability for W= 0.000000 296.94 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.22109 -10.20198 -10.19700 -10.19614 -10.19576 Alpha occ. eigenvalues -- -10.19556 -10.19342 -10.19276 -10.19212 -10.18883 Alpha occ. eigenvalues -- -10.18808 -10.18783 -10.18705 -10.18690 -10.18683 Alpha occ. eigenvalues -- -10.18638 -10.18580 -10.18543 -10.18424 -10.18341 Alpha occ. eigenvalues -- -10.18303 -10.18258 -10.18234 -10.17986 -0.88306 Alpha occ. eigenvalues -- -0.85092 -0.83282 -0.82101 -0.78053 -0.77002 Alpha occ. eigenvalues -- -0.76162 -0.75965 -0.73710 -0.72191 -0.69150 Alpha occ. eigenvalues -- -0.68583 -0.64860 -0.62499 -0.62325 -0.61081 Alpha occ. eigenvalues -- -0.60048 -0.58631 -0.56028 -0.54573 -0.51826 Alpha occ. eigenvalues -- -0.51394 -0.49690 -0.49396 -0.48559 -0.47411 Alpha occ. eigenvalues -- -0.46981 -0.45551 -0.43964 -0.42492 -0.42331 Alpha occ. eigenvalues -- -0.42200 -0.41308 -0.41114 -0.40995 -0.40596 Alpha occ. eigenvalues -- -0.39132 -0.38938 -0.38585 -0.38088 -0.37851 Alpha occ. eigenvalues -- -0.36063 -0.35299 -0.34211 -0.33184 -0.32861 Alpha occ. eigenvalues -- -0.32330 -0.32063 -0.31555 -0.29429 -0.27447 Alpha occ. eigenvalues -- -0.26228 -0.25776 -0.24098 -0.21392 -0.17959 Alpha occ. eigenvalues -- -0.15554 Alpha virt. eigenvalues -- -0.08360 -0.05393 -0.01602 -0.00299 0.00879 Alpha virt. eigenvalues -- 0.02572 0.04301 0.07022 0.07077 0.09845 Alpha virt. eigenvalues -- 0.10387 0.12000 0.12828 0.13025 0.13508 Alpha virt. eigenvalues -- 0.13609 0.14817 0.15154 0.16556 0.16738 Alpha virt. eigenvalues -- 0.17146 0.17507 0.17558 0.18515 0.18678 Alpha virt. eigenvalues -- 0.20290 0.21010 0.21785 0.22877 0.23425 Alpha virt. eigenvalues -- 0.24310 0.24804 0.26114 0.26636 0.27583 Alpha virt. eigenvalues -- 0.28164 0.29273 0.30113 0.31625 0.32517 Alpha virt. eigenvalues -- 0.32991 0.33229 0.34211 0.34657 0.34953 Alpha virt. eigenvalues -- 0.35850 0.39874 0.40756 0.43545 0.44715 Alpha virt. eigenvalues -- 0.46300 0.46633 0.47847 0.48933 0.49159 Alpha virt. eigenvalues -- 0.49542 0.50235 0.50584 0.51551 0.52262 Alpha virt. eigenvalues -- 0.52826 0.53063 0.54370 0.54683 0.55185 Alpha virt. eigenvalues -- 0.55700 0.56640 0.57513 0.57788 0.58208 Alpha virt. eigenvalues -- 0.59224 0.59378 0.59505 0.60073 0.60295 Alpha virt. eigenvalues -- 0.60540 0.61224 0.61480 0.61808 0.62075 Alpha virt. eigenvalues -- 0.62438 0.62707 0.63713 0.64184 0.64848 Alpha virt. eigenvalues -- 0.65901 0.66244 0.66583 0.66840 0.67696 Alpha virt. eigenvalues -- 0.68265 0.68913 0.69652 0.70682 0.71778 Alpha virt. eigenvalues -- 0.73136 0.74675 0.76628 0.78820 0.80284 Alpha virt. eigenvalues -- 0.81998 0.82734 0.83312 0.83805 0.84593 Alpha virt. eigenvalues -- 0.84685 0.85213 0.85689 0.86526 0.86710 Alpha virt. eigenvalues -- 0.87509 0.88022 0.88257 0.89276 0.89526 Alpha virt. eigenvalues -- 0.89999 0.90115 0.90736 0.91261 0.91469 Alpha virt. eigenvalues -- 0.91898 0.92666 0.92768 0.93432 0.94171 Alpha virt. eigenvalues -- 0.94892 0.95760 0.96371 0.97134 0.98340 Alpha virt. eigenvalues -- 0.99372 0.99906 1.00376 1.01150 1.01671 Alpha virt. eigenvalues -- 1.03167 1.03698 1.05595 1.05997 1.07469 Alpha virt. eigenvalues -- 1.09576 1.09754 1.11311 1.12381 1.15052 Alpha virt. eigenvalues -- 1.15961 1.17105 1.18537 1.18984 1.20722 Alpha virt. eigenvalues -- 1.21825 1.24504 1.24960 1.25956 1.26765 Alpha virt. eigenvalues -- 1.28502 1.30576 1.31558 1.33136 1.33558 Alpha virt. eigenvalues -- 1.34532 1.34998 1.36791 1.38260 1.39452 Alpha virt. eigenvalues -- 1.41926 1.42281 1.44263 1.45164 1.46574 Alpha virt. eigenvalues -- 1.46811 1.47776 1.48379 1.49278 1.49778 Alpha virt. eigenvalues -- 1.52761 1.52976 1.54171 1.56062 1.57754 Alpha virt. eigenvalues -- 1.59140 1.60228 1.62385 1.63866 1.65848 Alpha virt. eigenvalues -- 1.68046 1.70271 1.70961 1.73043 1.76023 Alpha virt. eigenvalues -- 1.76444 1.77528 1.79559 1.81381 1.82485 Alpha virt. eigenvalues -- 1.83402 1.85406 1.86876 1.88205 1.88736 Alpha virt. eigenvalues -- 1.89629 1.90626 1.91546 1.93051 1.93213 Alpha virt. eigenvalues -- 1.93952 1.95744 1.97531 1.98059 1.98209 Alpha virt. eigenvalues -- 1.98588 1.98801 1.99917 2.00835 2.02969 Alpha virt. eigenvalues -- 2.03608 2.04525 2.05779 2.06235 2.08229 Alpha virt. eigenvalues -- 2.09710 2.10856 2.11874 2.13414 2.14833 Alpha virt. eigenvalues -- 2.16638 2.18061 2.19083 2.19170 2.21271 Alpha virt. eigenvalues -- 2.22622 2.23813 2.24348 2.25451 2.26655 Alpha virt. eigenvalues -- 2.27149 2.27572 2.28331 2.28695 2.29762 Alpha virt. eigenvalues -- 2.33139 2.34017 2.34415 2.36118 2.37015 Alpha virt. eigenvalues -- 2.37239 2.39851 2.40945 2.42759 2.43473 Alpha virt. eigenvalues -- 2.44895 2.48318 2.51529 2.52444 2.53046 Alpha virt. eigenvalues -- 2.55037 2.55913 2.56945 2.60383 2.61986 Alpha virt. eigenvalues -- 2.62093 2.63260 2.64138 2.65599 2.66435 Alpha virt. eigenvalues -- 2.68200 2.69091 2.70970 2.71600 2.71873 Alpha virt. eigenvalues -- 2.73543 2.74417 2.77448 2.79093 2.79918 Alpha virt. eigenvalues -- 2.81390 2.82106 2.82830 2.84482 2.84531 Alpha virt. eigenvalues -- 2.90852 2.93267 2.96375 3.00545 3.06111 Alpha virt. eigenvalues -- 3.12393 3.15836 3.22564 3.31419 3.39386 Alpha virt. eigenvalues -- 3.40154 4.04848 4.09064 4.09828 4.10824 Alpha virt. eigenvalues -- 4.12870 4.14512 4.16372 4.17216 4.17811 Alpha virt. eigenvalues -- 4.24411 4.25407 4.31013 4.34467 4.36743 Alpha virt. eigenvalues -- 4.40986 4.42144 4.43455 4.45092 4.49820 Alpha virt. eigenvalues -- 4.58855 4.63808 4.67155 4.76597 4.89976 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 C 0.000000 22 C 0.000000 23 C 0.000000 24 H 0.134361 25 C 0.000000 26 C 0.000000 27 H 0.132673 28 C 0.000000 29 C 0.000000 30 C 0.000000 31 C 0.000000 32 C 0.000000 33 C 0.000000 34 C 0.000000 35 C 0.000000 36 C 0.000000 37 C 0.000000 38 C 0.000000 39 C 0.000000 40 C 0.000000 41 C 0.000000 42 H 0.127812 43 C -0.180970 44 C 0.163122 45 C -0.206467 46 C -0.215828 47 C 0.133159 48 C -0.194825 49 H 0.127598 50 C 0.000000 51 C 0.000000 52 C 0.000000 53 C 0.000000 54 C 0.000000 55 C 0.000000 56 C 0.000000 57 C 0.000000 58 C 0.000000 59 C 0.000000 60 C 0.000000 61 H 0.141177 62 C -0.156641 63 C -0.178043 64 C 0.147139 65 C -0.157599 66 C 0.042743 67 C 0.146385 68 C -0.194397 69 C -0.137274 70 H 0.140283 71 C 0.000000 72 C 0.000000 73 C 0.000000 74 C 0.000000 75 C 0.000000 76 C 0.000000 77 C 0.000000 78 C 0.000000 79 C 0.000000 80 C 0.000000 81 C 0.000000 82 H 0.127485 83 C 0.000000 84 H 0.132247 85 C -0.184551 86 C -0.199286 87 H 0.132182 88 C 0.000000 89 H 0.127672 90 C 0.000000 91 C 0.000000 92 C 0.000000 93 C 0.000000 94 C 0.000000 95 C 0.000000 96 C 0.000000 97 C 0.000000 98 C 0.000000 99 C 0.000000 100 C 0.000000 101 C 0.000000 102 C 0.000000 103 C 0.000000 104 C 0.000000 105 C 0.000000 106 C 0.000000 107 C 0.000000 108 C 0.000000 109 C 0.000000 110 C 0.000000 111 C 0.000000 112 C 0.000000 113 C 0.000000 114 C 0.000000 115 C 0.000000 116 C 0.000000 117 C 0.000000 118 C 0.000000 119 C 0.000000 120 C 0.000000 121 C 0.000000 122 C 0.000000 123 C 0.000000 124 C 0.000000 125 C 0.000000 126 C 0.000000 127 C 0.000000 128 C 0.000000 129 C 0.000000 130 C 0.000000 131 H 0.000000 132 H 0.000000 133 H 0.000000 134 H 0.000000 135 H 0.000000 136 H 0.000000 137 H 0.000000 138 H 0.000000 139 H 0.000000 140 H 0.000000 141 H 0.000000 142 H 0.000000 143 H 0.000000 144 H 0.000000 145 H 0.000000 146 H 0.000000 147 H 0.000000 148 H 0.000000 149 H 0.000000 150 H 0.000000 151 C 0.153705 152 C 0.201513 153 C -0.178114 154 C -0.129272 155 C -0.136404 156 C -0.164852 157 H 0.127783 158 H 0.127828 159 H 0.127468 160 H 0.127509 161 C -0.410901 162 C -0.436753 163 H 0.173106 164 H 0.160369 165 H 0.146853 166 H 0.160002 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 C 0.000000 22 C 0.000000 23 C 0.000000 25 C 0.000000 26 C 0.000000 28 C 0.000000 29 C 0.000000 30 C 0.000000 31 C 0.000000 32 C 0.000000 33 C 0.000000 34 C 0.000000 35 C 0.000000 36 C 0.000000 37 C 0.000000 38 C 0.000000 39 C 0.000000 40 C 0.000000 41 C 0.000000 43 C -0.053158 44 C 0.163122 45 C -0.072105 46 C -0.083155 47 C 0.133159 48 C -0.067227 50 C 0.000000 51 C 0.000000 52 C 0.000000 53 C 0.000000 54 C 0.000000 55 C 0.000000 56 C 0.000000 57 C 0.000000 58 C 0.000000 59 C 0.000000 60 C 0.000000 62 C -0.015464 63 C -0.050557 64 C 0.147139 65 C -0.157599 66 C 0.042743 67 C 0.146385 68 C -0.066725 69 C 0.003009 71 C 0.000000 72 C 0.000000 73 C 0.000000 74 C 0.000000 75 C 0.000000 76 C 0.000000 77 C 0.000000 78 C 0.000000 79 C 0.000000 80 C 0.000000 81 C 0.000000 83 C 0.000000 85 C -0.052304 86 C -0.067105 88 C 0.000000 90 C 0.000000 91 C 0.000000 92 C 0.000000 93 C 0.000000 94 C 0.000000 95 C 0.000000 96 C 0.000000 97 C 0.000000 98 C 0.000000 99 C 0.000000 100 C 0.000000 101 C 0.000000 102 C 0.000000 103 C 0.000000 104 C 0.000000 105 C 0.000000 106 C 0.000000 107 C 0.000000 108 C 0.000000 109 C 0.000000 110 C 0.000000 111 C 0.000000 112 C 0.000000 113 C 0.000000 114 C 0.000000 115 C 0.000000 116 C 0.000000 117 C 0.000000 118 C 0.000000 119 C 0.000000 120 C 0.000000 121 C 0.000000 122 C 0.000000 123 C 0.000000 124 C 0.000000 125 C 0.000000 126 C 0.000000 127 C 0.000000 128 C 0.000000 129 C 0.000000 130 C 0.000000 151 C 0.153705 152 C 0.201513 153 C -0.050331 154 C -0.001443 155 C -0.008936 156 C -0.037344 161 C -0.077425 162 C -0.129897 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 C 0.000000 22 C 0.000000 23 C 0.000000 24 H 0.026990 25 C 0.000000 26 C 0.000000 27 H 0.023355 28 C 0.000000 29 C 0.000000 30 C 0.000000 31 C 0.000000 32 C 0.000000 33 C 0.000000 34 C 0.000000 35 C 0.000000 36 C 0.000000 37 C 0.000000 38 C 0.000000 39 C 0.000000 40 C 0.000000 41 C 0.000000 42 H 0.038161 43 C -0.007172 44 C -0.092238 45 C -0.010778 46 C -0.006864 47 C 0.008388 48 C -0.064564 49 H 0.042142 50 C 0.000000 51 C 0.000000 52 C 0.000000 53 C 0.000000 54 C 0.000000 55 C 0.000000 56 C 0.000000 57 C 0.000000 58 C 0.000000 59 C 0.000000 60 C 0.000000 61 H 0.051690 62 C -0.213500 63 C 0.009746 64 C -0.083121 65 C 0.273455 66 C -0.073823 67 C -0.001337 68 C -0.051753 69 C -0.068361 70 H 0.043840 71 C 0.000000 72 C 0.000000 73 C 0.000000 74 C 0.000000 75 C 0.000000 76 C 0.000000 77 C 0.000000 78 C 0.000000 79 C 0.000000 80 C 0.000000 81 C 0.000000 82 H 0.041869 83 C 0.000000 84 H 0.025197 85 C -0.034658 86 C 0.065790 87 H 0.013905 88 C 0.000000 89 H 0.041167 90 C 0.000000 91 C 0.000000 92 C 0.000000 93 C 0.000000 94 C 0.000000 95 C 0.000000 96 C 0.000000 97 C 0.000000 98 C 0.000000 99 C 0.000000 100 C 0.000000 101 C 0.000000 102 C 0.000000 103 C 0.000000 104 C 0.000000 105 C 0.000000 106 C 0.000000 107 C 0.000000 108 C 0.000000 109 C 0.000000 110 C 0.000000 111 C 0.000000 112 C 0.000000 113 C 0.000000 114 C 0.000000 115 C 0.000000 116 C 0.000000 117 C 0.000000 118 C 0.000000 119 C 0.000000 120 C 0.000000 121 C 0.000000 122 C 0.000000 123 C 0.000000 124 C 0.000000 125 C 0.000000 126 C 0.000000 127 C 0.000000 128 C 0.000000 129 C 0.000000 130 C 0.000000 131 H 0.000000 132 H 0.000000 133 H 0.000000 134 H 0.000000 135 H 0.000000 136 H 0.000000 137 H 0.000000 138 H 0.000000 139 H 0.000000 140 H 0.000000 141 H 0.000000 142 H 0.000000 143 H 0.000000 144 H 0.000000 145 H 0.000000 146 H 0.000000 147 H 0.000000 148 H 0.000000 149 H 0.000000 150 H 0.000000 151 C -0.070879 152 C 0.048782 153 C 0.003911 154 C 0.050966 155 C -0.053073 156 C -0.012454 157 H 0.014714 158 H -0.000591 159 H 0.005363 160 H 0.024215 161 C -0.020306 162 C -0.092070 163 H 0.030043 164 H 0.017040 165 H 0.021550 166 H 0.035265 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 C 0.000000 22 C 0.000000 23 C 0.000000 24 H 0.000000 25 C 0.000000 26 C 0.000000 27 H 0.000000 28 C 0.000000 29 C 0.000000 30 C 0.000000 31 C 0.000000 32 C 0.000000 33 C 0.000000 34 C 0.000000 35 C 0.000000 36 C 0.000000 37 C 0.000000 38 C 0.000000 39 C 0.000000 40 C 0.000000 41 C 0.000000 42 H 0.000000 43 C 0.030989 44 C -0.092238 45 C 0.016212 46 C 0.016491 47 C 0.008388 48 C -0.022422 49 H 0.000000 50 C 0.000000 51 C 0.000000 52 C 0.000000 53 C 0.000000 54 C 0.000000 55 C 0.000000 56 C 0.000000 57 C 0.000000 58 C 0.000000 59 C 0.000000 60 C 0.000000 61 H 0.000000 62 C -0.161810 63 C 0.051615 64 C -0.083121 65 C 0.273455 66 C -0.073823 67 C -0.001337 68 C -0.010586 69 C -0.024521 70 H 0.000000 71 C 0.000000 72 C 0.000000 73 C 0.000000 74 C 0.000000 75 C 0.000000 76 C 0.000000 77 C 0.000000 78 C 0.000000 79 C 0.000000 80 C 0.000000 81 C 0.000000 82 H 0.000000 83 C 0.000000 84 H 0.000000 85 C -0.009461 86 C 0.079695 87 H 0.000000 88 C 0.000000 89 H 0.000000 90 C 0.000000 91 C 0.000000 92 C 0.000000 93 C 0.000000 94 C 0.000000 95 C 0.000000 96 C 0.000000 97 C 0.000000 98 C 0.000000 99 C 0.000000 100 C 0.000000 101 C 0.000000 102 C 0.000000 103 C 0.000000 104 C 0.000000 105 C 0.000000 106 C 0.000000 107 C 0.000000 108 C 0.000000 109 C 0.000000 110 C 0.000000 111 C 0.000000 112 C 0.000000 113 C 0.000000 114 C 0.000000 115 C 0.000000 116 C 0.000000 117 C 0.000000 118 C 0.000000 119 C 0.000000 120 C 0.000000 121 C 0.000000 122 C 0.000000 123 C 0.000000 124 C 0.000000 125 C 0.000000 126 C 0.000000 127 C 0.000000 128 C 0.000000 129 C 0.000000 130 C 0.000000 131 H 0.000000 132 H 0.000000 133 H 0.000000 134 H 0.000000 135 H 0.000000 136 H 0.000000 137 H 0.000000 138 H 0.000000 139 H 0.000000 140 H 0.000000 141 H 0.000000 142 H 0.000000 143 H 0.000000 144 H 0.000000 145 H 0.000000 146 H 0.000000 147 H 0.000000 148 H 0.000000 149 H 0.000000 150 H 0.000000 151 C -0.070879 152 C 0.048782 153 C 0.018625 154 C 0.050375 155 C -0.047710 156 C 0.011761 157 H 0.000000 158 H 0.000000 159 H 0.000000 160 H 0.000000 161 C 0.026777 162 C -0.035256 163 H 0.000000 164 H 0.000000 165 H 0.000000 166 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 13945.3682 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3784 Y= -1.1861 Z= -0.0904 Tot= 1.2483 Quadrupole moment (field-independent basis, Debye-Ang): XX= -123.7047 YY= -144.1033 ZZ= -135.3418 XY= 3.5247 XZ= -0.3283 YZ= 0.3645 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6786 YY= -9.7200 ZZ= -0.9586 XY= 3.5247 XZ= -0.3283 YZ= 0.3645 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -235.1706 YYY= -1579.0287 ZZZ= 29.0260 XYY= -54.8840 XXY= -456.9758 XXZ= 5.7155 XZZ= -78.2841 YZZ= -502.7537 YYZ= 16.8246 XYZ= 0.2144 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2721.3166 YYYY= -14877.0812 ZZZZ= -2570.9995 XXXY= -1443.7120 XXXZ= 7.0654 YYYX= -1395.9329 YYYZ= 100.9244 ZZZX= 14.8840 ZZZY= 21.4802 XXYY= -2602.4447 XXZZ= -838.4882 YYZZ= -2692.5866 XXYZ= -4.4028 YYXZ= 23.8063 ZZXY= -486.2571 N-N= 1.967431781423D+03 E-N=-6.077172329249D+03 KE= 9.163720073014D+02 Exact polarizability: 298.446 77.799 291.298 2.064 35.561 301.082 Approx polarizability: 651.744 156.622 603.873 20.805 162.387 751.982 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.081484907 RMS 0.012997883 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 2 ONIOM: restoring gridpoint 17 ONIOM: restoring gridpoint 1 on chk file. ONIOM: generating point 1 -- low level on model system. Standard basis: 6-31G (6D, 7F) There are 252 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. 252 basis functions, 600 primitive gaussians, 252 cartesian basis functions 81 alpha electrons 81 beta electrons nuclear repulsion energy 1967.4317814233 Hartrees. NAtoms= 166 NActive= 42 NUniq= 42 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 252 RedAO= T NBF= 252 NBsUse= 252 1.00D-06 NBFU= 252 SCF restart from the checkpoint file: /work/wh1413/55CNT/TS/quino/quino_aTS_B3111.chk Initial guess 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) 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) 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. Keep R1 ints in memory in canonical form, NReq=516786059. SCF Done: E(RB3LYP) = -924.988606782 A.U. after 1 cycles Convg = 0.3010D-08 -V/T = 2.0052 Range of M.O.s used for correlation: 1 252 NBasis= 252 NAE= 81 NBE= 81 NFC= 0 NFV= 0 NROrb= 252 NOA= 81 NOB= 81 NVA= 171 NVB= 171 **** Warning!!: The largest alpha MO coefficient is 0.14131400D+02 **** Warning!!: The smallest alpha delta epsilon is 0.72986686D-01 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 43 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=00000000000000000000000100100000000000000111111110 IDoAtm=00000000001111111111000000000001011110100000000000 IDoAtm=00000000000000000000000000000000000000000000000000 IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=508934982. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=5. 126 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 1.27D+03 3.26D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 1.42D+02 1.31D+00. 126 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 1.46D+00 1.44D-01. 126 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 2.88D-03 5.36D-03. 126 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 3.51D-06 1.72D-04. 91 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 2.53D-09 3.93D-06. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.66D-12 9.85D-08. 3 vectors produced by pass 7 Test12= 1.39D-14 1.00D-09 XBig12= 1.29D-15 2.42D-09. Inverted reduced A of dimension 727 with in-core refinement. Isotropic polarizability for W= 0.000000 292.25 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -10.22076 -10.20064 -10.19569 -10.19513 -10.19442 Alpha occ. eigenvalues -- -10.19433 -10.19125 -10.19008 -10.18850 -10.18633 Alpha occ. eigenvalues -- -10.18533 -10.18518 -10.18457 -10.18430 -10.18427 Alpha occ. eigenvalues -- -10.18273 -10.18218 -10.18190 -10.18114 -10.18079 Alpha occ. eigenvalues -- -10.18076 -10.18017 -10.17996 -10.17431 -0.88994 Alpha occ. eigenvalues -- -0.85645 -0.83936 -0.82762 -0.78587 -0.77511 Alpha occ. eigenvalues -- -0.76658 -0.76531 -0.74269 -0.72718 -0.69670 Alpha occ. eigenvalues -- -0.69006 -0.65210 -0.62990 -0.62898 -0.61620 Alpha occ. eigenvalues -- -0.60579 -0.58973 -0.56329 -0.54947 -0.52205 Alpha occ. eigenvalues -- -0.51931 -0.50071 -0.49824 -0.49166 -0.47858 Alpha occ. eigenvalues -- -0.47435 -0.45676 -0.44342 -0.43139 -0.42868 Alpha occ. eigenvalues -- -0.42586 -0.41709 -0.41548 -0.41400 -0.41082 Alpha occ. eigenvalues -- -0.39374 -0.39339 -0.38996 -0.38409 -0.38240 Alpha occ. eigenvalues -- -0.36341 -0.35728 -0.34417 -0.33419 -0.33091 Alpha occ. eigenvalues -- -0.32604 -0.32321 -0.31809 -0.29642 -0.27603 Alpha occ. eigenvalues -- -0.26438 -0.26043 -0.24258 -0.21626 -0.18119 Alpha occ. eigenvalues -- -0.15569 Alpha virt. eigenvalues -- -0.08270 -0.05429 -0.01499 -0.00096 0.01101 Alpha virt. eigenvalues -- 0.02693 0.04420 0.07143 0.07214 0.09966 Alpha virt. eigenvalues -- 0.10500 0.12118 0.12851 0.13011 0.13475 Alpha virt. eigenvalues -- 0.13484 0.14887 0.15167 0.16505 0.16836 Alpha virt. eigenvalues -- 0.17158 0.17556 0.17640 0.18586 0.18753 Alpha virt. eigenvalues -- 0.20353 0.21056 0.21727 0.22922 0.23690 Alpha virt. eigenvalues -- 0.24527 0.25149 0.26402 0.26818 0.27849 Alpha virt. eigenvalues -- 0.28524 0.29598 0.30506 0.31949 0.33042 Alpha virt. eigenvalues -- 0.33414 0.33541 0.34884 0.35268 0.35394 Alpha virt. eigenvalues -- 0.36263 0.40199 0.41168 0.43950 0.45552 Alpha virt. eigenvalues -- 0.46637 0.47574 0.49229 0.49849 0.50698 Alpha virt. eigenvalues -- 0.50847 0.51514 0.52392 0.52942 0.53714 Alpha virt. eigenvalues -- 0.54800 0.55107 0.55934 0.56111 0.56238 Alpha virt. eigenvalues -- 0.56513 0.58103 0.58905 0.59326 0.60379 Alpha virt. eigenvalues -- 0.60797 0.61386 0.61820 0.61988 0.62304 Alpha virt. eigenvalues -- 0.62824 0.62953 0.63316 0.64245 0.64761 Alpha virt. eigenvalues -- 0.64897 0.65169 0.65529 0.66068 0.67476 Alpha virt. eigenvalues -- 0.67637 0.68097 0.68536 0.69088 0.69698 Alpha virt. eigenvalues -- 0.70394 0.70543 0.71250 0.72400 0.73675 Alpha virt. eigenvalues -- 0.74615 0.76618 0.79054 0.80349 0.82300 Alpha virt. eigenvalues -- 0.83794 0.85256 0.85402 0.86354 0.87224 Alpha virt. eigenvalues -- 0.87360 0.87759 0.88509 0.89493 0.90082 Alpha virt. eigenvalues -- 0.90911 0.91165 0.91550 0.91860 0.93091 Alpha virt. eigenvalues -- 0.93628 0.93969 0.94501 0.94992 0.95484 Alpha virt. eigenvalues -- 0.96055 0.96519 0.96968 0.97566 0.99123 Alpha virt. eigenvalues -- 1.00070 1.01136 1.01824 1.02394 1.03128 Alpha virt. eigenvalues -- 1.05690 1.06137 1.06748 1.07442 1.08619 Alpha virt. eigenvalues -- 1.08841 1.09337 1.12304 1.13036 1.14918 Alpha virt. eigenvalues -- 1.16621 1.16790 1.19362 1.20441 1.22047 Alpha virt. eigenvalues -- 1.23839 1.24855 1.26092 1.27328 1.28073 Alpha virt. eigenvalues -- 1.29398 1.32894 1.36100 1.36546 1.37289 Alpha virt. eigenvalues -- 1.39242 1.40693 1.41345 1.43407 1.43896 Alpha virt. eigenvalues -- 1.48587 1.50389 1.51883 1.54179 1.55591 Alpha virt. eigenvalues -- 1.59558 1.64238 1.73856 1.81608 1.93351 Alpha virt. eigenvalues -- 1.99858 Condensed to atoms (all electrons): Mulliken atomic charges: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 C 0.000000 22 C 0.000000 23 C 0.000000 24 H 0.118876 25 C 0.000000 26 C 0.000000 27 H 0.115549 28 C 0.000000 29 C 0.000000 30 C 0.000000 31 C 0.000000 32 C 0.000000 33 C 0.000000 34 C 0.000000 35 C 0.000000 36 C 0.000000 37 C 0.000000 38 C 0.000000 39 C 0.000000 40 C 0.000000 41 C 0.000000 42 H 0.113150 43 C -0.126822 44 C 0.100221 45 C -0.172736 46 C -0.176195 47 C 0.072136 48 C -0.145391 49 H 0.112942 50 C 0.000000 51 C 0.000000 52 C 0.000000 53 C 0.000000 54 C 0.000000 55 C 0.000000 56 C 0.000000 57 C 0.000000 58 C 0.000000 59 C 0.000000 60 C 0.000000 61 H 0.121908 62 C -0.143426 63 C -0.126540 64 C 0.081412 65 C -0.139382 66 C 0.030298 67 C 0.087829 68 C -0.145575 69 C -0.120389 70 H 0.123267 71 C 0.000000 72 C 0.000000 73 C 0.000000 74 C 0.000000 75 C 0.000000 76 C 0.000000 77 C 0.000000 78 C 0.000000 79 C 0.000000 80 C 0.000000 81 C 0.000000 82 H 0.112901 83 C 0.000000 84 H 0.116923 85 C -0.148771 86 C -0.158416 87 H 0.114655 88 C 0.000000 89 H 0.112868 90 C 0.000000 91 C 0.000000 92 C 0.000000 93 C 0.000000 94 C 0.000000 95 C 0.000000 96 C 0.000000 97 C 0.000000 98 C 0.000000 99 C 0.000000 100 C 0.000000 101 C 0.000000 102 C 0.000000 103 C 0.000000 104 C 0.000000 105 C 0.000000 106 C 0.000000 107 C 0.000000 108 C 0.000000 109 C 0.000000 110 C 0.000000 111 C 0.000000 112 C 0.000000 113 C 0.000000 114 C 0.000000 115 C 0.000000 116 C 0.000000 117 C 0.000000 118 C 0.000000 119 C 0.000000 120 C 0.000000 121 C 0.000000 122 C 0.000000 123 C 0.000000 124 C 0.000000 125 C 0.000000 126 C 0.000000 127 C 0.000000 128 C 0.000000 129 C 0.000000 130 C 0.000000 131 H 0.000000 132 H 0.000000 133 H 0.000000 134 H 0.000000 135 H 0.000000 136 H 0.000000 137 H 0.000000 138 H 0.000000 139 H 0.000000 140 H 0.000000 141 H 0.000000 142 H 0.000000 143 H 0.000000 144 H 0.000000 145 H 0.000000 146 H 0.000000 147 H 0.000000 148 H 0.000000 149 H 0.000000 150 H 0.000000 151 C 0.108015 152 C 0.131092 153 C -0.149203 154 C -0.125299 155 C -0.129155 156 C -0.138781 157 H 0.125443 158 H 0.123017 159 H 0.122135 160 H 0.125795 161 C -0.339630 162 C -0.361688 163 H 0.159223 164 H 0.144363 165 H 0.130002 166 H 0.143376 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 C 0.000000 22 C 0.000000 23 C 0.000000 25 C 0.000000 26 C 0.000000 28 C 0.000000 29 C 0.000000 30 C 0.000000 31 C 0.000000 32 C 0.000000 33 C 0.000000 34 C 0.000000 35 C 0.000000 36 C 0.000000 37 C 0.000000 38 C 0.000000 39 C 0.000000 40 C 0.000000 41 C 0.000000 43 C -0.013671 44 C 0.100221 45 C -0.053860 46 C -0.060646 47 C 0.072136 48 C -0.032449 50 C 0.000000 51 C 0.000000 52 C 0.000000 53 C 0.000000 54 C 0.000000 55 C 0.000000 56 C 0.000000 57 C 0.000000 58 C 0.000000 59 C 0.000000 60 C 0.000000 62 C -0.021517 63 C -0.013639 64 C 0.081412 65 C -0.139382 66 C 0.030298 67 C 0.087829 68 C -0.032708 69 C 0.002877 71 C 0.000000 72 C 0.000000 73 C 0.000000 74 C 0.000000 75 C 0.000000 76 C 0.000000 77 C 0.000000 78 C 0.000000 79 C 0.000000 80 C 0.000000 81 C 0.000000 83 C 0.000000 85 C -0.031847 86 C -0.043761 88 C 0.000000 90 C 0.000000 91 C 0.000000 92 C 0.000000 93 C 0.000000 94 C 0.000000 95 C 0.000000 96 C 0.000000 97 C 0.000000 98 C 0.000000 99 C 0.000000 100 C 0.000000 101 C 0.000000 102 C 0.000000 103 C 0.000000 104 C 0.000000 105 C 0.000000 106 C 0.000000 107 C 0.000000 108 C 0.000000 109 C 0.000000 110 C 0.000000 111 C 0.000000 112 C 0.000000 113 C 0.000000 114 C 0.000000 115 C 0.000000 116 C 0.000000 117 C 0.000000 118 C 0.000000 119 C 0.000000 120 C 0.000000 121 C 0.000000 122 C 0.000000 123 C 0.000000 124 C 0.000000 125 C 0.000000 126 C 0.000000 127 C 0.000000 128 C 0.000000 129 C 0.000000 130 C 0.000000 151 C 0.108015 152 C 0.131092 153 C -0.023760 154 C -0.002282 155 C -0.007019 156 C -0.012986 161 C -0.036044 162 C -0.088310 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 C 0.000000 22 C 0.000000 23 C 0.000000 24 H 0.028799 25 C 0.000000 26 C 0.000000 27 H 0.025726 28 C 0.000000 29 C 0.000000 30 C 0.000000 31 C 0.000000 32 C 0.000000 33 C 0.000000 34 C 0.000000 35 C 0.000000 36 C 0.000000 37 C 0.000000 38 C 0.000000 39 C 0.000000 40 C 0.000000 41 C 0.000000 42 H 0.039853 43 C -0.006033 44 C -0.103179 45 C -0.008812 46 C -0.007932 47 C 0.007815 48 C -0.066151 49 H 0.044596 50 C 0.000000 51 C 0.000000 52 C 0.000000 53 C 0.000000 54 C 0.000000 55 C 0.000000 56 C 0.000000 57 C 0.000000 58 C 0.000000 59 C 0.000000 60 C 0.000000 61 H 0.051455 62 C -0.213767 63 C 0.011572 64 C -0.092931 65 C 0.282059 66 C -0.080382 67 C -0.001648 68 C -0.054781 69 C -0.065206 70 H 0.043560 71 C 0.000000 72 C 0.000000 73 C 0.000000 74 C 0.000000 75 C 0.000000 76 C 0.000000 77 C 0.000000 78 C 0.000000 79 C 0.000000 80 C 0.000000 81 C 0.000000 82 H 0.044127 83 C 0.000000 84 H 0.026970 85 C -0.028533 86 C 0.059783 87 H 0.016515 88 C 0.000000 89 H 0.044007 90 C 0.000000 91 C 0.000000 92 C 0.000000 93 C 0.000000 94 C 0.000000 95 C 0.000000 96 C 0.000000 97 C 0.000000 98 C 0.000000 99 C 0.000000 100 C 0.000000 101 C 0.000000 102 C 0.000000 103 C 0.000000 104 C 0.000000 105 C 0.000000 106 C 0.000000 107 C 0.000000 108 C 0.000000 109 C 0.000000 110 C 0.000000 111 C 0.000000 112 C 0.000000 113 C 0.000000 114 C 0.000000 115 C 0.000000 116 C 0.000000 117 C 0.000000 118 C 0.000000 119 C 0.000000 120 C 0.000000 121 C 0.000000 122 C 0.000000 123 C 0.000000 124 C 0.000000 125 C 0.000000 126 C 0.000000 127 C 0.000000 128 C 0.000000 129 C 0.000000 130 C 0.000000 131 H 0.000000 132 H 0.000000 133 H 0.000000 134 H 0.000000 135 H 0.000000 136 H 0.000000 137 H 0.000000 138 H 0.000000 139 H 0.000000 140 H 0.000000 141 H 0.000000 142 H 0.000000 143 H 0.000000 144 H 0.000000 145 H 0.000000 146 H 0.000000 147 H 0.000000 148 H 0.000000 149 H 0.000000 150 H 0.000000 151 C -0.069920 152 C 0.047062 153 C -0.000747 154 C 0.043799 155 C -0.055364 156 C -0.015945 157 H 0.020490 158 H 0.001654 159 H 0.008813 160 H 0.030251 161 C -0.023619 162 C -0.103242 163 H 0.032872 164 H 0.018044 165 H 0.026593 166 H 0.041777 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.000000 2 C 0.000000 3 C 0.000000 4 C 0.000000 5 C 0.000000 6 C 0.000000 7 C 0.000000 8 C 0.000000 9 C 0.000000 10 C 0.000000 11 C 0.000000 12 C 0.000000 13 C 0.000000 14 C 0.000000 15 C 0.000000 16 C 0.000000 17 C 0.000000 18 C 0.000000 19 C 0.000000 20 C 0.000000 21 C 0.000000 22 C 0.000000 23 C 0.000000 24 H 0.000000 25 C 0.000000 26 C 0.000000 27 H 0.000000 28 C 0.000000 29 C 0.000000 30 C 0.000000 31 C 0.000000 32 C 0.000000 33 C 0.000000 34 C 0.000000 35 C 0.000000 36 C 0.000000 37 C 0.000000 38 C 0.000000 39 C 0.000000 40 C 0.000000 41 C 0.000000 42 H 0.000000 43 C 0.033819 44 C -0.103179 45 C 0.019988 46 C 0.017793 47 C 0.007815 48 C -0.021555 49 H 0.000000 50 C 0.000000 51 C 0.000000 52 C 0.000000 53 C 0.000000 54 C 0.000000 55 C 0.000000 56 C 0.000000 57 C 0.000000 58 C 0.000000 59 C 0.000000 60 C 0.000000 61 H 0.000000 62 C -0.162312 63 C 0.055699 64 C -0.092931 65 C 0.282059 66 C -0.080382 67 C -0.001648 68 C -0.010774 69 C -0.021646 70 H 0.000000 71 C 0.000000 72 C 0.000000 73 C 0.000000 74 C 0.000000 75 C 0.000000 76 C 0.000000 77 C 0.000000 78 C 0.000000 79 C 0.000000 80 C 0.000000 81 C 0.000000 82 H 0.000000 83 C 0.000000 84 H 0.000000 85 C -0.001563 86 C 0.076299 87 H 0.000000 88 C 0.000000 89 H 0.000000 90 C 0.000000 91 C 0.000000 92 C 0.000000 93 C 0.000000 94 C 0.000000 95 C 0.000000 96 C 0.000000 97 C 0.000000 98 C 0.000000 99 C 0.000000 100 C 0.000000 101 C 0.000000 102 C 0.000000 103 C 0.000000 104 C 0.000000 105 C 0.000000 106 C 0.000000 107 C 0.000000 108 C 0.000000 109 C 0.000000 110 C 0.000000 111 C 0.000000 112 C 0.000000 113 C 0.000000 114 C 0.000000 115 C 0.000000 116 C 0.000000 117 C 0.000000 118 C 0.000000 119 C 0.000000 120 C 0.000000 121 C 0.000000 122 C 0.000000 123 C 0.000000 124 C 0.000000 125 C 0.000000 126 C 0.000000 127 C 0.000000 128 C 0.000000 129 C 0.000000 130 C 0.000000 131 H 0.000000 132 H 0.000000 133 H 0.000000 134 H 0.000000 135 H 0.000000 136 H 0.000000 137 H 0.000000 138 H 0.000000 139 H 0.000000 140 H 0.000000 141 H 0.000000 142 H 0.000000 143 H 0.000000 144 H 0.000000 145 H 0.000000 146 H 0.000000 147 H 0.000000 148 H 0.000000 149 H 0.000000 150 H 0.000000 151 C -0.069920 152 C 0.047062 153 C 0.019743 154 C 0.045452 155 C -0.046552 156 C 0.014307 157 H 0.000000 158 H 0.000000 159 H 0.000000 160 H 0.000000 161 C 0.027297 162 C -0.034872 163 H 0.000000 164 H 0.000000 165 H 0.000000 166 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 13948.6390 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3315 Y= -1.4107 Z= -0.0899 Tot= 1.4520 Quadrupole moment (field-independent basis, Debye-Ang): XX= -124.5752 YY= -146.1894 ZZ= -136.7845 XY= 3.2528 XZ= -0.3291 YZ= 0.2991 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.2745 YY= -10.3397 ZZ= -0.9348 XY= 3.2528 XZ= -0.3291 YZ= 0.2991 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -237.3589 YYY= -1594.6336 ZZZ= 29.5143 XYY= -56.9678 XXY= -461.3485 XXZ= 5.7165 XZZ= -78.8439 YZZ= -507.6527 YYZ= 16.6134 XYZ= 0.2910 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2735.9326 YYYY= -15000.5911 ZZZZ= -2592.4759 XXXY= -1456.7200 XXXZ= 6.9951 YYYX= -1416.2006 YYYZ= 101.1973 ZZZX= 14.6874 ZZZY= 22.0156 XXYY= -2627.4042 XXZZ= -842.4813 YYZZ= -2712.3930 XXYZ= -4.1675 YYXZ= 24.8181 ZZXY= -489.2905 N-N= 1.967431781423D+03 E-N=-6.080200407354D+03 KE= 9.202221059395D+02 Exact polarizability: 294.861 76.420 284.101 2.083 36.400 297.795 Approx polarizability: 632.434 152.410 569.268 20.161 163.968 733.449 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** Cartesian Forces: Max 0.080904144 RMS 0.012726210 SvSCFP is copying densities from files 528 and 530 to 603. ONIOM: saving gridpoint 1 ONIOM: restoring gridpoint 3 ONIOM: calculating energy. ONIOM: gridpoint 1 method: low system: model energy: -924.988606782179 ONIOM: gridpoint 2 method: high system: model energy: -925.199186509469 ONIOM: gridpoint 3 method: low system: real energy: -5274.524884804487 ONIOM: extrapolated energy = -5274.735464531776 ONIOM: calculating first derivatives. ONIOM: calculating second derivatives. ONIOM: calculating electric field derivatives. ONIOM: Integrating ONIOM file 4 number 619 ONIOM: Dipole =-3.00688002D-01 1.14566352D+00-2.93473939D-02 ONIOM: Polarizability= 2.76654905D+03-1.13544999D+01 1.41659767D+03 -2.41285413D+00-1.06030698D+01 1.08872650D+03 ONIOM: Dipole moment (Debye): X= -0.7643 Y= 2.9120 Z= -0.0746 Tot= 3.0115 ONIOM: Integrating ONIOM file 5 number 695 Rotating derivatives to standard orientation. Full mass-weighted force constant matrix: Low frequencies --- -375.7172 -9.2454 -3.4241 -2.5542 -0.0008 -0.0004 Low frequencies --- 0.0002 35.0843 40.7759 ****** 1 imaginary frequencies (negative Signs) ****** NorSel: MapVib= 1 2 3 8 9 12 18 66 97 99 NorSel: MapVib= 107 194 203 217 232 235 238 242 245 253 NorSel: MapVib= 262 263 275 283 302 320 335 384 402 413 NorSel: MapVib= 425 433 441 443 464 465 466 467 468 475 NorSel: MapVib= 479 481 492 4 5 6 7 10 11 13 NorSel: MapVib= 14 15 16 17 19 20 21 22 23 24 NorSel: MapVib= 25 26 27 28 29 30 31 32 33 34 NorSel: MapVib= 35 36 37 38 39 40 41 42 43 44 NorSel: MapVib= 45 46 47 48 49 50 51 52 53 54 NorSel: MapVib= 55 56 57 58 59 60 61 62 63 64 NorSel: MapVib= 65 67 68 69 70 71 72 73 74 75 NorSel: MapVib= 76 77 78 79 80 81 82 83 84 85 NorSel: MapVib= 86 87 88 89 90 91 92 93 94 95 NorSel: MapVib= 96 98 100 101 102 103 104 105 106 108 NorSel: MapVib= 109 110 111 112 113 114 115 116 117 118 NorSel: MapVib= 119 120 121 122 123 124 125 126 127 128 NorSel: MapVib= 129 130 131 132 133 134 135 136 137 138 NorSel: MapVib= 139 140 141 142 143 144 145 146 147 148 NorSel: MapVib= 149 150 151 152 153 154 155 156 157 158 NorSel: MapVib= 159 160 161 162 163 164 165 166 167 168 NorSel: MapVib= 169 170 171 172 173 174 175 176 177 178 NorSel: MapVib= 179 180 181 182 183 184 185 186 187 188 NorSel: MapVib= 189 190 191 192 193 195 196 197 198 199 NorSel: MapVib= 200 201 202 204 205 206 207 208 209 210 NorSel: MapVib= 211 212 213 214 215 216 218 219 220 221 NorSel: MapVib= 222 223 224 225 226 227 228 229 230 231 NorSel: MapVib= 233 234 236 237 239 240 241 243 244 246 NorSel: MapVib= 247 248 249 250 251 252 254 255 256 257 NorSel: MapVib= 258 259 260 261 264 265 266 267 268 269 NorSel: MapVib= 270 271 272 273 274 276 277 278 279 280 NorSel: MapVib= 281 282 284 285 286 287 288 289 290 291 NorSel: MapVib= 292 293 294 295 296 297 298 299 300 301 NorSel: MapVib= 303 304 305 306 307 308 309 310 311 312 NorSel: MapVib= 313 314 315 316 317 318 319 321 322 323 NorSel: MapVib= 324 325 326 327 328 329 330 331 332 333 NorSel: MapVib= 334 336 337 338 339 340 341 342 343 344 NorSel: MapVib= 345 346 347 348 349 350 351 352 353 354 NorSel: MapVib= 355 356 357 358 359 360 361 362 363 364 NorSel: MapVib= 365 366 367 368 369 370 371 372 373 374 NorSel: MapVib= 375 376 377 378 379 380 381 382 383 385 NorSel: MapVib= 386 387 388 389 390 391 392 393 394 395 NorSel: MapVib= 396 397 398 399 400 401 403 404 405 406 NorSel: MapVib= 407 408 409 410 411 412 414 415 416 417 NorSel: MapVib= 418 419 420 421 422 423 424 426 427 428 NorSel: MapVib= 429 430 431 432 434 435 436 437 438 439 NorSel: MapVib= 440 442 444 445 446 447 448 449 450 451 NorSel: MapVib= 452 453 454 455 456 457 458 459 460 461 NorSel: MapVib= 462 463 469 470 471 472 473 474 476 477 NorSel: MapVib= 478 480 482 483 484 485 486 487 488 489 NorSel: MapVib= 490 491 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -375.7170 35.0669 40.7722 Red. masses -- 10.8729 5.7289 5.8306 Frc consts -- 0.9043 0.0042 0.0057 %ModelSys -- 99.5884 86.2082 88.9118 %RealSys -- 0.4116 13.7918 11.0882 IR Inten -- 55.1547 0.1283 0.0067 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.01 0.00 3 6 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.01 5 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.01 6 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.02 0.01 0.01 7 6 0.00 0.01 0.00 0.01 0.01 -0.03 0.02 0.00 0.01 8 6 0.00 0.00 0.01 0.01 0.01 -0.02 0.02 0.01 0.01 9 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.01 0.01 0.01 10 6 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.01 0.01 11 6 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.01 0.00 12 6 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.01 0.00 13 6 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.02 0.00 15 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.00 16 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 19 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 20 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.01 0.00 21 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.01 0.01 0.00 22 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.00 23 6 0.00 0.00 0.00 0.00 -0.01 -0.03 0.01 0.00 0.00 24 6 0.00 -0.01 0.00 0.00 0.00 -0.03 0.01 0.00 0.01 25 6 0.00 -0.01 0.00 0.00 0.00 -0.03 0.02 0.00 0.01 26 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.02 0.00 0.01 27 6 0.01 0.01 -0.01 0.01 0.00 -0.03 0.02 0.00 0.01 28 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.01 0.00 0.01 29 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.01 0.00 0.01 30 6 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.00 0.00 31 6 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.00 0.00 32 6 0.00 0.00 0.00 0.01 0.02 0.01 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.02 0.02 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.01 0.00 35 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 0.00 39 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 41 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 0.00 0.00 42 6 0.00 0.00 0.02 0.00 -0.01 -0.02 0.01 0.00 0.00 43 6 0.00 0.02 0.05 0.00 -0.01 -0.03 0.01 -0.01 0.01 44 6 -0.02 0.07 -0.03 0.01 0.00 -0.04 0.01 -0.01 0.01 45 6 -0.01 0.03 -0.02 0.01 0.00 -0.03 0.01 -0.01 0.01 46 6 -0.01 0.03 0.01 0.00 0.00 -0.03 0.02 0.00 0.01 47 6 0.01 0.00 -0.01 0.00 -0.01 -0.03 0.02 0.00 0.00 48 6 0.00 -0.01 -0.02 0.01 0.01 -0.03 0.01 -0.01 0.00 49 6 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 0.00 50 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 -0.01 0.00 51 6 0.00 0.00 0.00 0.01 0.02 0.00 0.01 -0.01 0.00 52 6 0.00 0.00 0.00 0.01 0.02 0.01 0.00 -0.01 0.00 53 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.01 0.02 0.00 -0.01 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.01 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 59 6 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 60 6 0.00 0.01 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 61 6 0.00 0.02 0.02 0.00 -0.01 -0.01 0.01 -0.01 0.01 62 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.01 0.01 63 6 0.00 0.02 0.05 0.00 -0.01 -0.03 0.01 -0.01 0.01 64 6 0.03 0.08 -0.03 0.00 -0.01 -0.03 0.01 0.00 0.00 65 6 0.03 0.59 -0.11 0.01 0.00 -0.03 0.01 0.00 0.00 66 6 0.01 0.12 0.05 0.00 -0.01 -0.03 0.01 0.00 0.00 67 6 -0.01 0.00 -0.01 0.00 0.00 -0.03 0.02 0.00 0.01 68 6 0.00 -0.01 -0.02 0.01 0.01 -0.03 0.01 -0.01 0.00 69 6 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 -0.01 0.00 70 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 -0.01 -0.01 71 6 0.00 0.00 0.00 0.01 0.02 0.00 0.01 -0.02 -0.01 72 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 -0.01 73 6 0.00 0.00 0.00 0.01 0.01 0.01 0.00 -0.01 -0.01 74 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 0.00 75 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.02 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 77 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 78 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 79 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 80 6 0.00 0.01 0.01 0.00 -0.02 -0.01 0.01 -0.01 0.01 81 6 0.00 0.00 0.01 0.00 -0.02 -0.01 0.01 -0.01 0.02 82 6 0.00 0.00 0.02 0.00 -0.02 -0.03 0.01 -0.01 0.01 83 6 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.01 -0.01 0.01 84 6 0.00 -0.01 0.00 0.00 -0.01 -0.03 0.02 0.00 0.01 85 6 0.01 0.02 -0.02 0.00 0.00 -0.03 0.02 0.00 0.00 86 6 0.01 0.03 0.01 0.00 0.00 -0.03 0.02 0.00 0.01 87 6 -0.01 0.01 0.00 0.00 0.01 -0.03 0.02 -0.01 0.00 88 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.01 -0.02 0.00 89 6 0.00 0.00 -0.01 0.01 0.01 -0.02 0.01 -0.02 -0.01 90 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 -0.02 -0.01 91 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.01 -0.02 -0.01 92 6 0.00 0.00 0.00 0.01 0.02 0.00 0.00 -0.02 -0.01 93 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.02 -0.01 94 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 -0.03 0.00 95 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 96 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 97 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 0.00 98 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 99 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.01 100 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 0.02 101 6 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 -0.02 0.02 102 6 0.00 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.02 0.01 103 6 0.00 0.00 -0.01 0.00 -0.02 -0.03 0.01 -0.02 0.01 104 6 0.00 0.00 0.00 0.00 -0.01 -0.04 0.02 -0.01 0.01 105 6 0.00 -0.01 0.00 0.00 -0.01 -0.04 0.02 -0.01 0.01 106 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.01 0.01 107 6 0.00 0.00 0.00 0.01 0.01 -0.04 0.02 -0.02 0.00 108 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.01 -0.03 0.00 109 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.01 -0.03 -0.01 110 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.01 -0.03 -0.01 111 6 0.00 0.00 0.00 0.01 0.02 -0.02 0.01 -0.03 -0.01 112 6 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 -0.03 -0.01 113 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.03 -0.01 114 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 0.00 115 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.04 0.00 116 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 0.00 117 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 118 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.02 0.00 119 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.03 0.01 120 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.02 0.02 121 6 0.00 0.00 0.00 0.00 -0.03 -0.02 0.01 -0.03 0.02 122 6 0.00 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.03 0.02 123 6 0.00 0.00 0.00 0.00 -0.01 -0.04 0.02 -0.02 0.01 124 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 -0.02 0.01 125 6 0.00 0.00 0.00 0.01 0.02 -0.03 0.01 -0.03 -0.01 126 6 0.00 0.00 0.00 0.01 0.02 -0.03 0.01 -0.04 -0.01 127 6 0.00 0.00 0.00 0.01 0.01 -0.01 0.00 -0.04 -0.01 128 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 -0.04 0.00 129 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 130 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 -0.03 0.00 131 1 0.00 0.00 0.00 0.00 -0.02 -0.03 0.01 -0.03 0.02 132 1 0.00 0.00 0.01 0.00 -0.03 -0.02 0.01 -0.03 0.02 133 1 0.00 0.00 0.00 0.00 -0.01 -0.04 0.02 -0.02 0.01 134 1 0.00 -0.01 0.00 0.01 0.01 -0.04 0.02 -0.02 0.01 135 1 0.00 0.00 -0.01 0.01 0.02 -0.04 0.01 -0.04 -0.01 136 1 0.00 0.00 0.00 0.01 0.02 -0.02 0.01 -0.04 -0.02 137 1 0.00 0.00 0.00 0.01 0.02 -0.01 0.00 -0.04 -0.01 138 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 0.00 139 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.05 0.00 140 1 0.00 0.00 0.00 -0.01 -0.02 -0.01 0.00 -0.03 0.01 141 1 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.01 -0.01 142 1 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.01 0.00 143 1 0.00 -0.01 0.00 0.00 0.00 -0.03 0.02 0.01 0.01 144 1 0.00 -0.01 0.00 0.01 0.01 -0.03 0.02 0.01 0.01 145 1 0.00 0.00 -0.01 0.01 0.02 -0.02 0.02 0.01 0.01 146 1 0.00 0.00 -0.01 0.01 0.03 0.00 0.01 0.01 0.01 147 1 0.00 0.00 0.00 0.01 0.02 0.02 0.00 0.02 0.00 148 1 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.02 0.00 149 1 0.00 0.00 0.00 0.00 0.01 0.03 0.00 0.02 0.00 150 1 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 0.00 151 6 0.07 -0.14 0.04 0.01 -0.01 0.10 -0.07 0.06 -0.01 152 6 0.04 -0.06 -0.04 -0.10 -0.03 0.10 -0.11 0.11 -0.02 153 6 -0.03 -0.02 -0.02 -0.14 -0.04 0.21 -0.17 0.26 -0.03 154 6 0.00 0.01 -0.04 -0.08 -0.03 0.30 -0.18 0.32 -0.03 155 6 -0.02 0.04 0.02 0.02 0.01 0.29 -0.14 0.25 -0.02 156 6 -0.07 -0.03 0.03 0.07 0.01 0.19 -0.08 0.12 -0.01 157 1 -0.04 0.00 -0.02 -0.22 -0.07 0.22 -0.20 0.31 -0.04 158 1 -0.01 0.02 -0.02 -0.12 -0.04 0.37 -0.23 0.44 -0.04 159 1 -0.05 0.05 -0.01 0.07 0.02 0.36 -0.15 0.30 -0.02 160 1 -0.03 -0.07 0.04 0.15 0.04 0.18 -0.05 0.07 0.00 161 6 0.01 -0.65 0.11 0.05 0.01 0.00 -0.03 -0.01 -0.01 162 6 -0.02 -0.11 -0.04 -0.16 -0.05 0.02 -0.10 0.05 -0.02 163 1 0.04 0.04 -0.11 0.02 0.00 -0.06 -0.04 -0.03 -0.03 164 1 0.01 -0.15 0.08 0.12 0.03 0.00 -0.01 -0.03 -0.01 165 1 -0.03 -0.16 -0.03 -0.24 -0.08 0.03 -0.12 0.11 -0.03 166 1 -0.05 0.05 -0.09 -0.13 -0.05 -0.06 -0.06 -0.06 -0.02 8 9 12 A A A Frequencies -- 75.4368 76.9028 112.4834 Red. masses -- 4.9135 5.2512 5.1800 Frc consts -- 0.0165 0.0183 0.0386 %ModelSys -- 61.0211 78.7130 76.0423 %RealSys -- 38.9789 21.2870 23.9577 IR Inten -- 0.0955 0.2420 0.4606 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.00 0.04 0.05 0.02 0.02 -0.02 2 6 0.00 -0.02 0.03 0.01 0.05 0.03 0.02 0.02 -0.03 3 6 0.00 -0.01 0.01 0.01 0.05 0.01 0.02 0.01 -0.01 4 6 0.01 0.01 0.00 0.02 0.06 0.00 0.01 0.01 -0.01 5 6 0.01 0.03 -0.01 0.02 0.07 0.00 0.01 0.01 -0.01 6 6 0.01 0.04 -0.01 0.02 0.05 0.00 0.01 0.01 -0.01 7 6 0.01 0.04 -0.01 0.01 0.02 0.00 0.01 0.02 -0.01 8 6 0.00 0.03 -0.01 0.00 -0.01 -0.02 0.02 0.02 0.00 9 6 0.00 0.03 -0.02 0.00 -0.02 -0.04 0.02 0.03 0.01 10 6 0.00 0.02 -0.03 0.00 -0.02 -0.05 0.02 0.03 0.01 11 6 0.00 0.02 -0.03 0.00 -0.01 -0.02 0.01 0.02 -0.01 12 6 0.00 0.02 -0.03 0.01 -0.02 0.00 0.00 0.02 -0.01 13 6 0.00 0.02 -0.03 0.01 -0.04 0.02 0.00 0.04 -0.01 14 6 0.00 0.01 -0.02 0.01 -0.05 0.03 -0.01 0.04 -0.01 15 6 0.00 -0.01 -0.01 0.01 -0.03 0.02 -0.01 0.02 0.00 16 6 0.00 -0.03 -0.01 0.00 -0.01 0.02 0.00 0.01 0.00 17 6 0.00 -0.04 -0.01 0.00 0.01 0.03 0.00 0.02 0.00 18 6 0.00 -0.03 -0.01 0.00 0.04 0.04 0.01 0.02 0.00 19 6 0.00 -0.02 0.00 0.00 0.04 0.04 0.01 0.01 0.00 20 6 0.00 -0.02 0.01 0.00 0.04 0.04 0.02 0.01 -0.01 21 6 0.00 -0.02 0.01 0.00 0.03 0.03 0.02 0.01 0.00 22 6 0.00 -0.02 0.01 0.01 0.03 0.01 0.02 0.01 -0.01 23 6 0.00 -0.02 0.01 0.01 0.03 0.01 0.01 0.01 -0.01 24 6 0.01 -0.01 0.00 0.02 0.03 0.01 0.01 0.01 -0.01 25 6 0.01 0.01 0.00 0.02 0.04 0.00 0.01 0.01 -0.01 26 6 0.01 0.03 -0.01 0.01 0.03 0.01 0.01 0.01 -0.01 27 6 0.01 0.02 0.00 0.01 0.01 0.01 0.01 0.01 -0.01 28 6 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 29 6 0.00 0.03 -0.01 0.00 -0.01 -0.02 0.02 0.01 -0.01 30 6 0.00 0.02 -0.02 0.00 -0.01 -0.02 0.01 0.01 -0.01 31 6 0.00 0.02 -0.02 0.00 -0.01 -0.02 0.01 0.00 -0.02 32 6 0.00 0.02 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 33 6 0.00 0.02 -0.02 0.01 -0.02 0.01 0.00 0.01 0.00 34 6 0.00 0.01 -0.01 0.01 -0.03 0.01 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 -0.01 0.01 36 6 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 37 6 0.00 -0.03 -0.01 0.00 0.01 0.01 0.00 0.01 0.00 38 6 0.00 -0.02 -0.01 0.00 0.03 0.03 0.01 0.01 0.01 39 6 0.00 -0.02 0.00 0.00 0.02 0.02 0.01 0.01 0.02 40 6 0.00 -0.02 0.01 0.00 0.02 0.02 0.01 0.01 0.01 41 6 0.00 -0.02 0.01 0.00 0.02 0.01 0.01 0.00 0.02 42 6 0.00 -0.02 0.01 0.01 0.02 0.01 0.01 0.01 0.00 43 6 0.00 -0.02 0.00 0.01 0.01 0.01 0.01 0.01 0.00 44 6 0.00 -0.01 0.00 0.01 -0.01 0.02 0.00 0.00 0.00 45 6 0.01 0.00 0.00 0.01 0.01 0.01 0.00 0.00 0.00 46 6 0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.01 -0.01 47 6 0.00 0.00 0.00 0.01 0.02 0.01 0.01 0.01 -0.01 48 6 0.00 0.02 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 49 6 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 0.00 -0.02 50 6 0.00 0.02 -0.01 0.00 -0.01 -0.02 0.01 0.00 -0.03 51 6 0.00 0.02 0.00 0.00 -0.01 -0.01 0.01 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0.10 161 6 -0.03 0.00 0.01 -0.04 0.04 0.18 -0.03 -0.10 0.03 162 6 0.06 -0.26 0.06 -0.11 -0.06 -0.20 0.04 -0.03 -0.05 163 1 -0.02 -0.01 0.03 0.01 -0.01 0.32 -0.06 -0.15 0.00 164 1 -0.04 -0.03 0.02 -0.21 0.12 0.19 -0.04 -0.13 0.03 165 1 0.10 -0.30 0.06 -0.40 -0.19 -0.16 0.09 -0.38 -0.01 166 1 0.08 -0.35 0.09 -0.02 0.04 -0.48 0.03 0.09 -0.10 99 107 194 A A A Frequencies -- 505.6393 528.6934 752.2606 Red. masses -- 4.4427 4.4498 4.7225 Frc consts -- 0.6692 0.7328 1.5745 %ModelSys -- 67.6323 61.3948 76.3339 %RealSys -- 32.3677 38.6052 23.6661 IR Inten -- 12.8240 11.7982 1.1310 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.03 0.01 0.02 0.01 -0.02 -0.01 -0.01 2 6 -0.02 -0.01 0.00 0.01 0.02 0.01 0.01 -0.01 -0.01 3 6 -0.01 -0.02 0.03 0.00 0.01 0.00 0.00 0.00 0.01 4 6 0.00 -0.01 0.02 0.01 0.00 0.00 0.01 0.00 0.01 5 6 0.00 0.01 0.01 0.01 -0.02 -0.01 0.02 -0.01 0.01 6 6 -0.01 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 7 6 0.00 -0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 8 6 -0.01 -0.02 -0.03 -0.02 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-0.05 -0.13 157 1 0.01 -0.06 -0.04 0.06 -0.10 -0.06 0.09 0.32 0.10 158 1 0.02 -0.39 0.07 -0.18 0.20 0.00 0.08 -0.07 -0.07 159 1 -0.02 0.38 -0.07 0.27 -0.26 0.02 0.14 0.03 0.08 160 1 0.05 -0.13 -0.02 0.03 -0.02 -0.02 0.28 -0.33 -0.09 161 6 0.06 0.08 0.09 0.10 -0.05 0.09 -0.08 -0.09 -0.07 162 6 -0.06 -0.05 0.08 -0.10 0.00 0.09 -0.08 -0.02 0.10 163 1 0.13 0.14 0.22 0.12 -0.10 0.17 -0.07 -0.16 0.02 164 1 -0.07 0.12 0.09 0.00 -0.04 0.09 -0.26 -0.09 -0.07 165 1 0.01 0.06 0.06 0.05 -0.27 0.12 -0.32 0.22 0.08 166 1 -0.04 -0.29 0.22 -0.22 0.36 0.13 -0.05 0.05 -0.05 203 217 232 A A A Frequencies -- 768.2201 790.3770 854.8075 Red. masses -- 2.3994 6.8038 1.4046 Frc consts -- 0.8343 2.5042 0.6047 %ModelSys -- 83.3828 51.6690 93.1290 %RealSys -- 16.6172 48.3310 6.8710 IR Inten -- 9.4442 1.5647 14.1821 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 -0.01 -0.03 -0.02 -0.01 0.00 0.00 2 6 -0.01 0.00 0.00 0.03 -0.04 0.02 0.01 0.00 0.00 3 6 -0.01 0.01 0.00 0.01 0.07 -0.03 0.01 0.00 -0.01 4 6 0.00 0.00 0.00 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0.00 118 6 0.00 0.00 0.01 -0.01 0.08 0.06 -0.01 0.00 0.00 119 6 0.00 0.00 0.00 -0.03 -0.05 -0.09 0.00 0.00 0.00 120 6 0.01 -0.01 -0.02 -0.02 0.03 0.02 0.00 0.01 0.00 121 6 0.02 -0.01 0.00 0.00 0.03 0.01 0.01 0.00 0.00 122 6 -0.01 0.00 -0.01 0.04 0.02 0.02 -0.01 0.00 0.00 123 6 0.01 0.01 0.00 0.02 0.00 -0.01 0.00 0.00 0.01 124 6 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.00 0.00 0.01 125 6 0.01 -0.01 -0.01 0.04 0.03 0.02 0.00 0.00 0.00 126 6 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 127 6 0.01 0.00 0.01 -0.02 -0.01 -0.02 0.00 0.00 0.00 128 6 -0.01 0.00 0.01 0.02 -0.02 -0.02 0.01 0.00 0.00 129 6 0.00 0.01 -0.01 0.04 -0.06 0.02 0.00 0.00 0.00 130 6 0.01 0.01 0.00 -0.04 0.00 0.06 0.01 0.00 0.00 131 1 -0.02 0.01 -0.01 0.02 0.07 -0.01 -0.02 0.02 -0.01 132 1 0.03 0.01 0.02 -0.04 0.00 -0.11 0.01 0.00 -0.01 133 1 0.01 0.00 -0.01 0.04 0.10 0.03 -0.01 0.02 0.01 134 1 -0.01 -0.02 0.01 0.00 0.04 -0.02 0.00 0.00 0.01 135 1 0.01 0.00 0.03 0.02 0.05 0.01 0.01 -0.02 -0.01 136 1 -0.01 0.01 0.05 -0.03 -0.05 -0.05 0.00 -0.01 -0.02 137 1 0.01 0.03 -0.02 -0.02 -0.06 0.01 -0.01 0.00 0.01 138 1 -0.01 0.03 -0.03 0.04 0.00 0.00 0.01 -0.01 0.01 139 1 -0.01 -0.02 -0.02 0.05 -0.07 0.00 0.00 0.00 0.01 140 1 0.01 -0.01 -0.01 -0.04 0.03 0.07 0.01 0.00 0.01 141 1 0.02 -0.01 0.00 -0.03 0.02 -0.06 -0.01 0.01 -0.02 142 1 -0.02 -0.02 0.01 0.03 -0.05 -0.05 0.02 0.02 -0.01 143 1 0.01 0.02 -0.01 0.05 -0.05 -0.03 -0.01 0.00 0.01 144 1 0.00 0.03 -0.02 -0.01 -0.02 0.04 0.00 -0.01 0.01 145 1 0.01 -0.01 -0.04 0.01 -0.04 0.02 -0.01 -0.01 -0.01 146 1 0.00 -0.01 -0.03 -0.04 0.05 0.00 0.00 -0.01 -0.01 147 1 0.01 -0.02 0.02 -0.02 0.04 0.03 0.01 -0.01 0.01 148 1 -0.01 0.00 0.02 0.04 0.03 0.00 0.00 -0.01 0.01 149 1 0.00 0.01 0.01 0.06 0.04 0.01 0.01 0.00 0.00 150 1 0.00 0.00 -0.01 -0.05 0.03 0.01 -0.01 0.00 0.01 151 6 -0.02 0.07 0.04 -0.05 0.07 -0.04 -0.01 0.02 0.01 152 6 0.06 -0.14 -0.03 -0.01 0.00 0.02 0.01 0.01 0.00 153 6 -0.08 0.06 -0.08 0.03 -0.02 0.02 -0.03 0.06 0.00 154 6 -0.02 -0.04 0.00 0.03 -0.02 0.02 -0.04 0.04 -0.01 155 6 -0.06 0.10 -0.01 0.01 -0.01 0.00 0.05 -0.05 0.00 156 6 -0.04 0.02 0.08 0.03 -0.03 -0.03 0.03 -0.04 0.00 157 1 -0.07 -0.11 -0.06 -0.03 0.18 -0.01 0.14 -0.40 0.08 158 1 0.09 -0.39 0.10 -0.05 0.23 -0.04 0.06 -0.24 0.05 159 1 0.13 -0.46 0.04 -0.08 0.24 -0.03 -0.07 0.29 -0.03 160 1 0.10 -0.47 0.18 0.02 0.09 -0.05 -0.12 0.33 -0.08 161 6 0.07 0.02 0.04 0.01 -0.07 0.03 -0.04 0.00 0.03 162 6 0.06 -0.01 -0.04 -0.01 -0.02 0.02 0.04 -0.09 0.01 163 1 0.04 -0.05 0.01 -0.01 -0.20 0.02 -0.09 0.07 -0.14 164 1 0.13 0.04 0.05 0.01 -0.27 0.04 0.11 -0.13 0.03 165 1 0.07 0.18 -0.08 -0.12 0.25 -0.01 -0.10 0.39 -0.05 166 1 -0.03 0.31 -0.05 0.01 -0.11 0.01 -0.10 0.49 -0.07 235 238 242 A A A Frequencies -- 865.3169 878.5327 887.5871 Red. masses -- 3.3908 2.4179 4.4280 Frc consts -- 1.4959 1.0995 2.0553 %ModelSys -- 51.4719 63.9409 55.3480 %RealSys -- 48.5281 36.0591 44.6520 IR Inten -- 15.2401 10.1409 3.8737 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 -0.02 -0.01 0.00 0.00 -0.01 0.01 2 6 -0.01 0.00 0.00 0.03 -0.02 0.00 0.02 -0.01 0.00 3 6 0.01 -0.02 -0.02 0.00 0.02 0.02 0.00 0.01 0.01 4 6 0.02 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 5 6 0.04 -0.01 0.03 0.03 -0.01 0.01 0.03 -0.01 0.01 6 6 -0.06 0.01 0.03 0.02 -0.01 -0.01 0.04 -0.01 -0.01 7 6 -0.01 0.00 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 8 6 -0.02 0.02 -0.01 -0.01 0.01 -0.02 -0.01 0.01 -0.01 9 6 -0.03 0.02 0.01 0.01 0.00 0.01 0.03 -0.02 0.00 10 6 0.04 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.01 11 6 0.00 -0.03 -0.01 0.00 0.00 0.00 0.01 0.03 0.00 12 6 -0.01 0.00 -0.01 0.01 -0.01 0.00 0.00 0.03 0.02 13 6 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.02 0.00 14 6 0.05 0.02 0.00 -0.03 0.00 -0.01 -0.05 -0.02 -0.01 15 6 0.01 -0.01 0.01 0.01 0.00 0.02 0.00 0.00 0.02 16 6 -0.01 0.01 0.02 0.01 -0.01 0.00 0.01 0.00 -0.01 17 6 0.01 -0.01 0.00 -0.02 -0.01 0.00 -0.05 -0.01 0.01 18 6 -0.01 0.00 -0.01 -0.04 0.00 -0.01 -0.02 -0.01 -0.01 19 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 0.01 -0.01 20 6 0.01 0.02 -0.01 0.00 0.02 0.00 0.01 0.02 -0.01 21 6 0.01 0.01 0.01 0.00 0.04 0.00 -0.01 0.04 0.00 22 6 0.02 -0.01 0.01 -0.01 0.03 0.02 0.00 0.03 0.02 23 6 0.00 0.01 0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.01 24 6 -0.03 -0.01 0.00 -0.03 0.00 -0.01 -0.03 -0.01 -0.02 25 6 0.00 -0.01 -0.03 -0.02 0.00 0.00 -0.03 0.01 0.00 26 6 0.02 0.01 -0.03 -0.02 0.00 -0.01 -0.03 0.01 0.01 27 6 0.04 0.01 0.00 -0.02 0.00 0.00 -0.04 -0.01 0.03 28 6 0.03 -0.01 0.01 0.01 0.00 0.00 0.00 -0.02 0.01 29 6 -0.01 -0.01 0.02 0.00 0.02 -0.01 -0.01 0.03 -0.02 30 6 -0.02 -0.04 0.01 0.00 0.02 0.00 -0.01 0.04 0.00 31 6 -0.02 -0.02 0.00 -0.01 -0.02 0.00 -0.04 -0.03 0.00 32 6 0.00 -0.02 -0.01 0.01 -0.01 -0.01 0.03 -0.02 -0.02 33 6 -0.01 0.00 -0.01 0.02 0.01 0.00 0.02 0.03 0.02 34 6 -0.03 0.01 0.01 0.02 0.01 0.02 0.02 0.01 0.04 35 6 -0.05 0.00 0.01 0.01 0.00 0.00 0.03 -0.01 0.00 36 6 0.01 0.00 0.00 0.01 0.00 0.00 0.03 0.00 -0.01 37 6 0.00 -0.01 0.02 0.01 0.00 -0.01 0.03 0.01 -0.02 38 6 -0.01 -0.02 0.01 0.02 0.01 -0.01 0.03 0.02 -0.01 39 6 0.00 0.00 0.00 0.04 -0.02 0.01 0.03 -0.02 0.01 40 6 -0.01 0.01 -0.01 0.00 -0.01 0.00 -0.03 -0.02 0.00 41 6 -0.02 0.02 -0.01 0.00 -0.03 0.00 -0.03 -0.03 0.00 42 6 0.00 0.02 0.02 -0.01 -0.02 -0.02 0.00 -0.02 -0.02 43 6 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 0.02 0.01 44 6 -0.04 0.03 -0.01 0.00 0.01 0.01 0.03 0.04 0.01 45 6 -0.04 -0.01 0.00 -0.03 0.00 0.00 -0.02 -0.01 -0.01 46 6 0.04 0.00 0.00 -0.02 0.00 0.00 -0.03 0.01 0.00 47 6 0.03 -0.01 -0.01 0.01 0.01 0.00 0.02 0.02 -0.03 48 6 0.05 0.01 -0.01 0.00 0.00 0.01 0.01 0.02 0.01 49 6 0.05 0.01 -0.01 0.00 -0.02 0.02 0.00 -0.03 0.02 50 6 -0.02 0.02 0.00 0.00 -0.03 0.00 -0.03 -0.03 0.00 51 6 -0.02 0.02 0.00 0.02 0.02 -0.01 0.01 0.03 -0.01 52 6 0.02 0.01 0.01 -0.02 0.02 0.02 -0.02 0.03 0.03 53 6 0.02 0.01 0.00 0.00 -0.02 -0.01 0.02 -0.03 -0.02 54 6 -0.04 0.01 0.01 0.01 -0.01 -0.02 0.03 -0.01 -0.03 55 6 -0.03 0.00 0.00 -0.01 0.00 -0.02 0.00 0.02 -0.02 56 6 0.00 0.00 -0.01 -0.01 0.01 0.01 -0.02 0.01 0.03 57 6 0.01 0.01 -0.03 0.01 0.00 0.02 0.03 0.00 0.01 58 6 0.03 0.02 -0.01 0.03 -0.02 0.01 0.03 -0.01 0.01 59 6 0.03 0.00 0.01 -0.01 0.02 -0.01 -0.02 0.02 -0.02 60 6 -0.03 -0.01 0.00 0.02 0.01 0.01 0.00 0.01 0.01 61 6 -0.01 -0.05 0.00 0.02 -0.01 0.00 0.03 -0.01 0.00 62 6 -0.01 -0.04 -0.03 0.00 -0.01 0.00 -0.01 0.00 -0.01 63 6 0.00 0.00 -0.02 0.00 -0.01 0.00 -0.01 -0.01 0.01 64 6 0.06 0.01 0.01 0.01 -0.01 -0.01 0.03 -0.02 -0.02 65 6 -0.02 -0.02 0.05 0.05 0.01 0.00 0.08 -0.02 0.01 66 6 -0.01 0.02 0.01 0.04 0.01 0.01 0.07 -0.02 0.01 67 6 -0.04 0.00 -0.01 0.01 -0.02 0.01 0.03 -0.02 0.03 68 6 -0.04 0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.01 -0.02 69 6 -0.01 -0.01 0.00 0.01 0.00 0.00 0.02 0.00 0.01 70 6 -0.01 0.00 -0.01 0.03 0.01 0.00 0.05 -0.01 0.00 71 6 0.01 0.03 0.00 0.00 -0.01 0.01 0.04 -0.03 0.01 72 6 0.00 0.02 0.02 -0.01 -0.01 -0.01 -0.02 -0.03 -0.02 73 6 0.02 -0.01 0.01 -0.04 0.01 0.01 -0.06 -0.01 -0.01 74 6 0.02 -0.01 -0.01 -0.03 0.00 0.00 -0.04 -0.01 -0.02 75 6 0.04 0.00 -0.02 0.00 -0.01 0.01 -0.01 -0.01 0.01 76 6 0.01 0.01 0.00 -0.01 0.00 -0.03 -0.02 0.00 -0.02 77 6 0.02 -0.01 0.01 -0.03 0.01 -0.01 -0.06 0.00 0.02 78 6 0.03 -0.01 0.00 -0.04 0.01 0.00 -0.07 -0.02 0.01 79 6 -0.01 0.02 -0.01 -0.03 -0.01 0.02 -0.03 -0.02 0.01 80 6 0.02 0.01 0.01 0.00 -0.02 -0.01 0.03 -0.01 -0.01 81 6 0.04 -0.01 0.00 -0.02 0.03 0.00 0.02 0.06 0.00 82 6 0.00 -0.01 0.00 0.01 0.03 0.02 0.00 0.04 0.03 83 6 -0.01 0.00 0.01 0.02 0.01 0.01 0.01 0.01 0.01 84 6 0.06 -0.02 -0.01 -0.02 0.00 0.01 -0.03 0.00 0.00 85 6 0.08 -0.01 0.00 -0.02 0.00 0.01 -0.01 0.01 0.00 86 6 -0.03 0.00 0.00 -0.01 0.00 0.00 -0.03 0.00 0.00 87 6 -0.03 0.01 0.00 -0.02 0.01 -0.01 -0.04 0.00 0.00 88 6 -0.03 -0.01 0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 89 6 -0.04 0.00 0.00 -0.01 0.02 -0.01 -0.01 0.04 -0.04 90 6 0.03 -0.01 0.00 -0.02 0.02 0.00 -0.01 0.06 0.00 91 6 0.02 -0.03 0.00 -0.02 0.01 0.00 -0.03 0.02 0.00 92 6 -0.04 -0.03 -0.02 0.04 0.01 0.01 0.04 0.01 0.01 93 6 -0.03 -0.01 -0.01 0.03 0.02 0.02 0.02 0.03 0.01 94 6 0.03 0.00 -0.01 0.01 0.00 0.02 0.00 0.01 0.03 95 6 0.03 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.02 96 6 -0.03 0.00 0.01 0.02 0.00 0.00 0.01 -0.01 0.01 97 6 -0.03 0.00 -0.01 0.02 0.00 -0.01 0.01 0.01 -0.03 98 6 -0.05 0.01 0.00 0.00 0.01 -0.01 0.02 0.02 -0.01 99 6 -0.04 -0.01 0.01 0.01 0.01 -0.01 0.04 0.01 0.00 100 6 0.02 -0.01 -0.01 -0.02 0.02 0.00 -0.01 0.01 0.00 101 6 -0.01 0.05 0.00 -0.01 -0.02 0.00 -0.02 -0.04 0.01 102 6 -0.02 0.03 0.03 0.01 -0.02 -0.01 -0.01 -0.04 -0.03 103 6 -0.01 -0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.03 104 6 -0.02 0.01 -0.02 -0.01 0.00 0.01 -0.02 0.01 0.01 105 6 0.02 -0.01 -0.02 -0.02 -0.01 -0.01 -0.05 0.00 0.00 106 6 -0.01 0.01 -0.02 -0.02 0.00 -0.02 -0.05 0.00 -0.01 107 6 0.02 0.00 -0.04 -0.01 0.01 -0.01 -0.01 0.01 -0.02 108 6 0.03 0.02 -0.03 0.00 -0.01 0.01 -0.01 -0.01 0.02 109 6 0.01 0.02 0.00 -0.01 -0.02 0.02 -0.02 -0.04 0.03 110 6 0.02 -0.01 0.02 -0.02 -0.03 0.00 -0.03 -0.05 0.00 111 6 0.00 -0.03 -0.01 0.00 -0.01 -0.01 0.00 -0.01 -0.01 112 6 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.01 0.00 0.00 113 6 -0.01 0.02 0.00 0.02 -0.02 -0.01 0.04 -0.03 -0.01 114 6 0.01 0.02 0.03 0.01 -0.01 -0.02 0.03 -0.02 -0.03 115 6 -0.02 -0.02 0.02 0.01 0.01 0.00 0.02 0.00 -0.03 116 6 0.00 0.01 0.00 0.01 0.00 0.03 0.02 0.01 0.01 117 6 -0.03 0.00 0.01 0.03 -0.01 0.02 0.03 -0.01 0.02 118 6 -0.02 0.00 0.00 0.02 -0.02 0.01 0.04 -0.01 0.00 119 6 0.00 0.01 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 120 6 -0.02 0.04 -0.02 0.01 -0.01 0.01 0.00 0.01 0.01 121 6 0.02 -0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 122 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.03 0.00 0.01 123 6 -0.08 -0.01 0.04 0.02 0.00 0.00 0.05 0.01 -0.01 124 6 0.05 0.00 0.03 0.03 0.00 0.00 0.07 0.01 0.01 125 6 0.01 0.01 0.01 0.03 0.01 0.00 0.04 0.01 0.00 126 6 -0.03 0.00 0.01 0.01 0.01 0.01 0.01 0.01 0.01 127 6 0.02 0.00 0.00 -0.03 0.01 -0.01 -0.03 0.01 -0.01 128 6 -0.02 0.02 0.00 -0.03 0.01 0.00 -0.04 0.01 0.01 129 6 0.03 -0.03 0.00 -0.04 0.01 -0.01 -0.03 0.00 0.00 130 6 0.05 -0.02 -0.02 -0.01 0.01 0.00 -0.04 0.00 0.02 131 1 -0.02 0.03 -0.04 -0.01 0.00 0.01 0.02 0.01 -0.01 132 1 -0.01 -0.03 -0.03 0.02 0.01 0.01 -0.03 -0.03 -0.02 133 1 -0.11 0.06 -0.01 0.01 -0.01 -0.03 0.02 -0.03 -0.05 134 1 0.07 0.01 -0.01 0.02 -0.01 0.02 0.05 -0.03 0.05 135 1 0.06 -0.08 -0.01 0.03 0.00 -0.03 0.04 0.00 -0.02 136 1 -0.02 -0.01 -0.06 0.00 -0.01 -0.01 -0.01 -0.03 0.00 137 1 0.02 -0.03 0.02 -0.03 -0.03 0.01 -0.02 -0.02 -0.02 138 1 -0.05 -0.04 0.00 -0.03 -0.01 0.03 -0.02 0.02 0.04 139 1 0.04 0.04 0.07 -0.04 0.01 -0.03 -0.02 0.02 -0.02 140 1 0.06 0.05 0.04 0.01 -0.01 0.03 -0.03 -0.05 0.03 141 1 0.02 -0.02 -0.04 -0.03 0.01 0.02 0.01 -0.01 -0.01 142 1 0.01 0.03 -0.03 0.04 -0.01 -0.01 0.02 0.00 -0.03 143 1 0.07 0.02 -0.01 0.04 0.03 0.01 0.02 0.02 0.04 144 1 -0.08 -0.01 0.01 0.02 0.03 -0.02 0.04 0.02 -0.02 145 1 -0.08 -0.06 -0.01 0.01 -0.01 0.00 0.03 -0.01 0.05 146 1 0.04 -0.02 -0.04 -0.01 0.00 -0.02 0.02 -0.01 0.01 147 1 0.00 -0.06 0.01 0.01 0.01 0.02 0.00 0.01 0.00 148 1 0.06 -0.04 0.02 -0.02 -0.01 -0.02 -0.06 0.03 -0.05 149 1 0.00 0.03 0.02 -0.01 0.01 0.03 -0.05 0.02 0.04 150 1 -0.03 0.03 0.04 -0.04 0.03 0.01 -0.01 0.03 -0.01 151 6 -0.02 -0.03 0.03 -0.03 0.06 -0.01 -0.01 -0.10 0.05 152 6 0.05 -0.02 0.02 0.03 -0.11 0.02 0.02 0.13 0.01 153 6 -0.04 0.00 0.03 -0.03 0.07 -0.03 -0.01 -0.07 0.08 154 6 -0.09 -0.02 -0.03 -0.02 0.04 -0.01 -0.11 -0.08 -0.04 155 6 0.08 0.04 -0.05 0.01 -0.04 0.01 0.11 0.07 -0.07 156 6 0.04 0.03 0.01 0.02 -0.06 0.02 0.02 0.08 0.04 157 1 0.01 0.00 0.02 0.12 -0.36 0.04 -0.05 0.29 0.01 158 1 -0.08 -0.16 0.08 0.12 -0.32 0.06 -0.25 0.16 0.01 159 1 0.19 -0.07 0.05 -0.12 0.24 -0.05 0.27 -0.17 0.06 160 1 0.00 -0.01 0.01 -0.12 0.30 -0.05 0.05 -0.21 0.10 161 6 -0.12 -0.01 0.04 0.03 -0.01 0.00 -0.13 -0.01 -0.04 162 6 0.03 0.10 -0.02 -0.03 0.11 -0.02 0.10 -0.06 -0.01 163 1 -0.22 0.20 -0.31 0.04 -0.12 0.07 -0.18 -0.01 -0.15 164 1 0.20 -0.27 0.04 -0.04 0.05 0.00 -0.01 -0.04 -0.04 165 1 0.06 -0.42 0.05 0.10 -0.47 0.06 -0.13 0.29 -0.05 166 1 0.17 -0.27 -0.10 0.11 -0.37 0.01 0.06 0.32 -0.20 245 253 262 A A A Frequencies -- 912.6917 959.2794 984.1671 Red. masses -- 2.3889 1.3697 1.7685 Frc consts -- 1.1725 0.7426 1.0092 %ModelSys -- 71.6069 96.0362 99.8543 %RealSys -- 28.3931 3.9638 0.1457 IR Inten -- 1.4081 1.2085 2.3649 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.01 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.03 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 12 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 17 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 19 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 20 6 0.02 0.02 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 21 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.02 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 23 6 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.01 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 30 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 34 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 -0.01 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 36 6 0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 37 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 46 6 -0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.04 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.03 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 53 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 -0.01 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 57 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.01 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 6 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 62 6 0.01 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.01 0.02 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 64 6 -0.03 0.03 0.01 0.01 -0.01 -0.01 0.00 0.00 0.00 65 6 -0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 66 6 -0.02 -0.04 0.06 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.02 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 73 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 6 0.01 -0.01 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 77 6 0.00 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.02 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 79 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 80 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 6 0.03 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 82 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 6 0.01 -0.01 0.00 -0.01 0.01 0.01 0.00 0.00 0.00 84 6 -0.01 -0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 85 6 -0.01 -0.02 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 86 6 0.02 0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 87 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 6 -0.03 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 89 6 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 6 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 91 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 6 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 93 6 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 94 6 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 95 6 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 96 6 -0.02 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 97 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 99 6 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 100 6 0.02 -0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 101 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 6 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 0.00 103 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 104 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 106 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 107 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 108 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 6 -0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 110 6 0.02 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 111 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 6 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 113 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 114 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 115 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 116 6 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 117 6 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 118 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 119 6 -0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 0.00 120 6 -0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 121 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 122 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 123 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 124 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 125 6 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 126 6 -0.03 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 127 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 128 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 129 6 0.03 -0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 130 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 131 1 -0.02 0.02 -0.02 0.01 -0.01 0.03 0.00 0.00 0.00 132 1 0.00 -0.02 0.00 0.01 0.01 -0.02 0.00 0.00 0.00 133 1 0.02 -0.01 0.01 -0.01 0.02 -0.01 0.00 0.01 0.00 134 1 -0.01 0.00 0.00 0.01 -0.02 -0.01 0.00 -0.01 0.00 135 1 0.04 -0.02 -0.01 0.01 0.00 0.02 0.00 0.00 0.00 136 1 -0.04 0.00 0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 137 1 0.00 0.03 -0.01 -0.01 -0.02 0.02 0.00 0.00 -0.01 138 1 0.01 0.00 0.02 0.01 0.03 -0.01 0.00 -0.01 0.00 139 1 0.03 0.01 0.05 -0.02 -0.03 -0.02 0.00 0.01 0.00 140 1 -0.01 -0.02 -0.02 0.00 0.02 0.01 0.00 -0.01 0.00 141 1 0.01 -0.02 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 142 1 0.01 0.04 0.00 0.00 -0.01 0.02 0.00 0.00 0.00 143 1 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 144 1 -0.03 -0.04 0.04 -0.01 -0.01 -0.01 0.00 0.01 0.00 145 1 -0.05 -0.02 0.00 0.00 0.00 0.02 0.00 0.00 0.00 146 1 0.01 -0.03 -0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 147 1 -0.01 0.00 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 148 1 0.01 0.01 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 149 1 -0.02 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 150 1 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 151 6 -0.02 0.02 0.00 0.01 -0.02 0.01 -0.01 0.01 0.02 152 6 0.03 0.03 0.02 0.01 -0.02 0.00 -0.03 -0.04 -0.05 153 6 -0.02 0.01 0.03 -0.03 0.06 -0.01 0.04 0.04 0.16 154 6 -0.07 -0.04 -0.05 0.03 -0.04 0.01 0.01 0.00 0.00 155 6 0.04 -0.02 -0.02 0.03 -0.08 0.01 0.06 0.01 -0.09 156 6 -0.01 0.00 0.11 -0.04 0.10 -0.03 -0.01 0.01 0.06 157 1 0.09 -0.06 0.04 0.11 -0.36 0.06 0.06 0.03 0.17 158 1 -0.10 0.01 -0.03 -0.10 0.27 -0.02 0.07 0.00 -0.10 159 1 -0.06 0.19 -0.07 -0.18 0.47 -0.07 0.01 -0.02 -0.18 160 1 -0.08 0.00 0.11 0.23 -0.63 0.11 -0.16 -0.04 0.07 161 6 0.06 -0.04 -0.13 -0.01 0.01 0.01 -0.01 0.00 -0.01 162 6 0.05 0.01 -0.02 -0.01 0.01 0.00 -0.07 -0.02 -0.11 163 1 0.20 -0.37 0.37 -0.03 0.07 -0.06 -0.01 0.00 -0.01 164 1 -0.44 0.46 -0.14 0.05 0.00 0.01 0.03 -0.01 -0.01 165 1 -0.06 0.02 -0.01 0.02 -0.06 0.01 0.61 0.14 -0.19 166 1 0.10 -0.02 -0.11 0.00 0.00 0.00 -0.31 -0.05 0.55 263 275 283 A A A Frequencies -- 988.0660 1045.0575 1105.3680 Red. masses -- 1.2777 2.1916 2.0470 Frc consts -- 0.7349 1.4102 1.4736 %ModelSys -- 99.7963 95.0684 55.1093 %RealSys -- 0.2037 4.9316 44.8907 IR Inten -- 0.0199 0.4167 1.1696 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 8 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.02 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 10 6 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.00 0.00 11 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 12 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.03 0.01 13 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.05 16 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.01 -0.02 17 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 18 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 20 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.02 27 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 28 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 30 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.03 0.01 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 32 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 0.01 0.00 33 6 0.00 0.00 0.00 0.00 0.01 0.01 0.02 0.02 0.03 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 -0.02 -0.01 35 6 0.00 0.00 0.00 0.01 0.00 0.00 0.04 0.00 -0.01 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 37 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.02 38 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.01 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 40 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 -0.01 41 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 42 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 45 6 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 47 6 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 49 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 0.01 50 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 52 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 0.00 53 6 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.02 -0.01 -0.01 54 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 55 6 0.00 0.00 0.00 0.00 0.01 0.01 -0.04 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 58 6 0.00 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0.03 -0.03 0.00 0.05 154 6 0.04 -0.10 0.02 0.09 0.06 0.16 0.02 0.01 0.02 155 6 -0.02 0.06 -0.01 0.08 0.01 -0.15 0.01 -0.01 -0.05 156 6 0.02 -0.04 0.01 -0.04 -0.05 -0.12 -0.04 0.00 0.06 157 1 0.17 -0.48 0.08 -0.43 -0.11 0.06 -0.14 -0.05 0.06 158 1 -0.24 0.62 -0.10 -0.03 0.05 0.46 0.01 0.01 0.04 159 1 0.15 -0.37 0.06 0.03 -0.05 -0.27 -0.12 -0.10 -0.26 160 1 -0.10 0.27 -0.05 -0.36 -0.14 -0.10 -0.16 -0.03 0.07 161 6 0.00 0.00 0.00 0.02 0.00 0.00 0.02 -0.01 -0.02 162 6 0.00 0.01 0.00 0.04 0.01 0.02 0.01 0.01 0.03 163 1 0.00 -0.02 0.00 -0.06 -0.33 -0.03 0.21 0.62 0.12 164 1 0.01 0.00 0.00 0.10 0.27 -0.01 -0.24 -0.34 -0.01 165 1 0.00 -0.03 0.01 -0.11 -0.02 0.03 -0.15 -0.05 0.05 166 1 0.01 -0.01 0.00 0.10 0.01 -0.14 0.06 0.04 -0.10 302 320 335 A A A Frequencies -- 1198.9735 1268.1716 1320.0429 Red. masses -- 1.1488 2.2018 2.6685 Frc consts -- 0.9730 2.0863 2.7396 %ModelSys -- 92.9189 56.0334 64.7575 %RealSys -- 7.0811 43.9666 35.2425 IR Inten -- 0.9536 2.5519 1.1816 Atom AN X Y Z X Y Z X Y Z 1 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0.01 0.01 0.03 -0.03 59 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.01 60 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 62 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.04 0.01 63 6 0.00 0.00 0.00 -0.02 0.01 0.01 0.02 0.02 0.02 64 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 -0.03 -0.04 65 6 -0.01 0.00 0.01 0.00 -0.03 0.00 -0.02 -0.01 0.04 66 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 67 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.03 -0.01 0.01 68 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.02 0.02 -0.02 69 6 -0.01 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 70 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 0.01 71 6 0.01 0.00 0.00 0.02 -0.02 0.00 0.01 -0.02 0.00 72 6 0.01 0.00 0.00 0.01 0.02 0.01 0.01 0.03 0.01 73 6 0.00 0.00 0.00 0.00 0.02 0.03 -0.01 0.00 0.00 74 6 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.03 -0.01 -0.01 75 6 0.01 0.00 0.00 0.02 0.00 -0.02 0.01 0.00 -0.03 76 6 0.00 0.00 0.00 0.02 0.00 0.02 0.01 -0.01 0.04 77 6 -0.01 0.00 0.00 0.00 -0.01 0.01 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0.05 0.09 0.00 -0.01 -0.08 153 6 0.02 0.01 -0.01 -0.05 -0.03 -0.04 -0.02 0.00 0.02 154 6 -0.03 -0.01 0.03 0.02 0.00 -0.02 -0.01 0.00 0.00 155 6 -0.03 -0.02 -0.02 -0.03 -0.01 0.02 0.00 0.01 0.05 156 6 0.02 0.01 0.00 0.02 0.01 -0.01 0.00 0.01 0.04 157 1 0.40 0.14 -0.05 -0.39 -0.14 -0.01 0.31 0.11 -0.01 158 1 -0.26 -0.02 0.51 0.00 0.00 0.00 0.00 0.00 -0.02 159 1 -0.26 -0.17 -0.40 -0.18 -0.11 -0.21 -0.16 -0.10 -0.20 160 1 0.36 0.13 -0.03 0.15 0.06 -0.02 -0.53 -0.18 0.10 161 6 0.00 -0.02 0.01 -0.07 -0.03 -0.06 -0.05 0.01 0.02 162 6 0.00 0.00 -0.01 -0.04 -0.01 -0.03 -0.02 0.00 0.05 163 1 0.00 0.09 -0.04 -0.09 -0.06 -0.09 -0.22 -0.32 -0.21 164 1 0.07 0.17 0.01 -0.23 -0.11 -0.06 0.07 0.13 0.01 165 1 0.06 0.02 -0.02 0.15 0.05 -0.04 -0.17 -0.04 0.08 166 1 -0.02 0.01 0.02 -0.09 -0.04 0.15 0.01 -0.02 -0.01 384 402 413 A A A Frequencies -- 1426.5363 1476.3459 1507.8008 Red. masses -- 4.2015 1.6642 3.0748 Frc consts -- 5.0376 2.1372 4.1186 %ModelSys -- 76.2888 94.4317 60.1420 %RealSys -- 23.7112 5.5683 39.8580 IR Inten -- 1.7761 2.0617 1.3834 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 2 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 -0.03 -0.01 3 6 0.02 -0.02 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 4 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 -0.01 5 6 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.01 0.04 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 7 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.01 8 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 9 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 10 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.03 -0.01 11 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 12 6 -0.03 0.01 0.01 0.00 0.01 0.00 0.00 -0.03 -0.01 13 6 0.00 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 -0.01 14 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.03 15 6 0.04 0.01 0.03 0.00 0.00 0.00 -0.01 -0.01 -0.01 16 6 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.02 17 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 -0.01 0.02 18 6 0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 -0.01 0.01 19 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.01 20 6 -0.04 -0.03 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 21 6 0.02 0.03 0.00 0.00 0.01 0.00 -0.02 0.01 0.00 22 6 0.00 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.01 23 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.02 -0.02 -0.02 24 6 0.02 0.00 0.00 -0.01 0.00 0.01 0.02 0.01 0.02 25 6 -0.02 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 26 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 27 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.02 -0.05 28 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.04 29 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 31 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.05 0.01 32 6 0.05 0.00 0.00 0.00 0.00 0.00 -0.02 -0.05 -0.02 33 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 34 6 -0.02 -0.02 -0.03 -0.01 0.00 0.00 0.01 0.00 0.00 35 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 36 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 37 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 38 6 0.02 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 39 6 -0.03 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 40 6 0.01 -0.02 0.00 0.00 -0.01 0.00 0.04 0.00 0.00 41 6 0.03 -0.02 0.00 0.00 0.01 0.00 -0.02 -0.04 0.00 42 6 -0.01 0.00 0.00 0.01 -0.02 -0.01 0.00 0.03 0.01 43 6 0.03 0.01 0.01 0.00 0.01 0.00 0.03 -0.02 -0.01 44 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 0.01 45 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 -0.03 46 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.04 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.04 48 6 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.02 -0.02 0.02 49 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.02 -0.02 50 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 -0.02 0.00 51 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 52 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 53 6 0.00 0.01 0.01 0.00 0.01 0.01 0.01 0.01 0.01 54 6 -0.02 0.01 0.02 0.00 0.00 -0.01 -0.01 0.00 -0.01 55 6 0.04 -0.01 -0.03 0.00 0.00 0.01 -0.01 0.00 0.00 56 6 0.02 0.00 0.03 0.00 0.00 0.01 -0.01 0.00 -0.02 57 6 -0.03 0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.01 0.02 58 6 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 59 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 60 6 -0.05 0.02 0.00 -0.01 0.00 0.00 -0.02 0.02 0.00 61 6 0.01 0.01 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 62 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.04 0.02 0.01 63 6 -0.04 0.01 0.01 0.01 0.00 0.00 0.02 0.00 0.00 64 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.01 0.01 0.01 0.00 -0.01 0.00 0.01 0.01 -0.02 66 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.02 67 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.02 68 6 0.01 -0.01 0.00 0.00 0.00 0.00 -0.03 0.03 -0.03 69 6 0.00 -0.01 0.00 0.00 0.01 -0.01 0.02 -0.01 0.01 70 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 71 6 -0.03 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.02 0.00 72 6 0.05 -0.01 0.00 0.01 0.01 0.00 0.04 0.03 0.01 73 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 -0.02 74 6 -0.01 0.00 -0.01 0.00 -0.01 -0.01 0.03 0.01 0.03 75 6 -0.03 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.03 76 6 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.02 77 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 78 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 6 0.02 -0.02 0.01 -0.01 -0.01 0.00 -0.02 0.02 -0.01 80 6 0.04 0.02 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 81 6 -0.04 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 0.00 82 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 83 6 0.03 -0.01 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 84 6 -0.04 0.01 0.01 0.01 0.01 0.01 -0.01 -0.01 -0.01 85 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 87 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.01 -0.02 0.04 88 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.02 0.03 -0.04 89 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 -0.04 0.02 90 6 -0.01 0.01 0.00 -0.01 0.01 0.00 0.02 0.02 0.00 91 6 0.05 -0.01 0.00 0.01 -0.01 0.00 -0.02 -0.02 0.00 92 6 -0.04 0.01 0.00 0.01 0.01 0.00 0.00 0.04 0.02 93 6 -0.01 0.02 0.01 -0.01 0.00 0.00 -0.01 -0.03 -0.03 94 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 0.05 95 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.05 -0.01 -0.02 96 6 -0.01 0.00 0.01 -0.01 0.00 0.00 -0.03 0.00 -0.01 97 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 98 6 -0.04 0.01 -0.01 0.01 0.00 0.00 0.01 -0.01 0.00 99 6 0.03 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 100 6 0.00 -0.02 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 101 6 -0.01 0.04 0.00 0.01 0.01 0.00 0.01 0.00 0.00 102 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 103 6 -0.03 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.02 0.01 104 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 6 0.02 0.00 -0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 106 6 0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 107 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 0.02 108 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 109 6 -0.02 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 110 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 111 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 6 0.04 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 113 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 114 6 0.01 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 115 6 -0.03 0.01 0.03 0.00 0.00 0.00 -0.02 0.01 0.02 116 6 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.02 117 6 0.00 0.00 -0.01 0.01 0.00 0.00 0.01 -0.01 0.02 118 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.03 0.01 -0.01 119 6 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 120 6 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.02 0.00 121 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 122 6 0.01 0.02 0.01 0.00 0.00 0.00 0.02 0.00 -0.01 123 6 0.00 0.00 0.02 0.01 0.00 0.01 -0.01 0.00 -0.02 124 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 125 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.02 -0.01 126 6 0.00 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.04 0.01 127 6 0.00 -0.02 -0.02 0.00 0.01 0.00 0.00 0.02 0.02 128 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.04 129 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 0.01 130 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.01 131 1 0.05 -0.06 -0.03 -0.01 0.01 0.01 -0.02 0.07 0.03 132 1 -0.03 -0.05 -0.01 0.00 0.01 0.00 0.06 0.10 0.01 133 1 -0.04 -0.01 -0.06 -0.02 -0.01 -0.04 0.02 0.01 0.03 134 1 0.01 0.00 -0.04 0.01 0.00 -0.03 0.00 0.00 0.02 135 1 -0.03 0.07 -0.03 0.01 -0.01 0.01 0.01 0.02 0.00 136 1 0.06 0.09 -0.01 0.00 0.00 0.00 0.05 0.07 0.00 137 1 -0.06 0.07 0.06 0.01 -0.02 -0.01 0.03 -0.03 0.00 138 1 0.04 0.03 0.06 0.00 -0.01 -0.01 0.07 0.02 0.07 139 1 -0.02 -0.02 0.04 0.02 0.02 -0.03 0.02 0.02 -0.06 140 1 0.02 -0.03 0.03 -0.02 0.03 -0.03 -0.03 0.05 -0.05 141 1 0.03 -0.06 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 142 1 -0.04 -0.04 -0.02 -0.01 -0.01 -0.01 0.04 0.06 0.04 143 1 0.03 -0.01 -0.04 0.00 0.00 -0.01 0.06 -0.03 -0.08 144 1 -0.01 0.00 -0.03 0.00 0.00 0.00 0.02 -0.01 0.00 145 1 0.04 0.07 -0.04 -0.01 -0.01 0.00 0.05 0.03 -0.03 146 1 -0.05 0.09 -0.01 0.01 -0.02 0.00 0.03 -0.01 -0.01 147 1 0.06 0.06 0.05 0.02 0.02 0.02 -0.02 -0.04 -0.05 148 1 -0.04 0.04 0.06 -0.01 0.01 0.02 0.05 -0.04 -0.08 149 1 0.02 -0.03 0.05 0.01 -0.01 0.01 -0.04 0.05 -0.09 150 1 -0.03 -0.04 0.04 -0.01 -0.01 0.01 0.04 0.07 -0.07 151 6 -0.02 -0.06 -0.21 0.10 0.02 -0.04 -0.07 -0.04 -0.06 152 6 0.00 0.05 0.26 -0.11 -0.03 0.00 -0.04 0.00 0.09 153 6 -0.18 -0.06 0.00 0.04 0.02 0.05 0.13 0.04 -0.04 154 6 0.07 0.02 -0.05 0.05 0.01 -0.09 -0.06 -0.03 -0.02 155 6 0.12 0.06 0.09 -0.04 -0.02 -0.04 -0.06 -0.02 0.04 156 6 -0.12 -0.05 -0.01 -0.07 -0.02 0.05 0.16 0.06 0.00 157 1 0.13 0.04 -0.02 -0.22 -0.06 0.09 -0.43 -0.16 0.01 158 1 0.18 0.02 -0.26 -0.16 0.00 0.37 -0.14 -0.03 0.11 159 1 -0.03 -0.05 -0.17 0.16 0.11 0.29 -0.17 -0.08 -0.12 160 1 -0.06 -0.02 -0.03 0.21 0.09 0.03 -0.50 -0.19 0.07 161 6 0.03 0.03 0.04 0.02 0.01 0.03 0.00 -0.01 0.02 162 6 0.02 0.00 -0.06 0.00 0.00 0.02 -0.01 -0.01 -0.01 163 1 0.02 -0.07 0.06 -0.17 -0.10 -0.33 0.02 0.05 0.04 164 1 0.27 0.11 0.05 -0.28 0.04 0.02 0.11 0.06 0.02 165 1 0.50 0.12 -0.13 0.33 0.07 -0.02 0.25 0.06 -0.05 166 1 0.09 0.00 -0.21 0.17 0.01 -0.40 0.05 0.00 -0.16 425 433 441 A A A Frequencies -- 1541.7051 1557.1866 1593.8130 Red. masses -- 2.1599 4.5425 3.9892 Frc consts -- 3.0247 6.4897 5.9705 %ModelSys -- 65.7488 94.4720 50.6095 %RealSys -- 34.2512 5.5280 49.3905 IR Inten -- 1.5220 3.2173 1.0100 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 2 6 -0.03 -0.02 -0.01 -0.01 -0.01 0.00 0.01 -0.02 -0.01 3 6 0.03 0.02 0.02 0.01 0.00 0.00 -0.06 0.03 0.02 4 6 -0.01 0.00 0.00 -0.02 0.00 0.01 0.03 -0.01 -0.02 5 6 0.01 0.00 -0.03 0.01 -0.01 -0.03 -0.02 0.01 0.02 6 6 0.00 0.00 0.02 -0.01 0.00 0.01 0.01 0.00 0.00 7 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 8 6 0.01 0.00 0.00 0.02 0.01 -0.01 0.00 0.01 -0.01 9 6 0.00 0.02 -0.01 -0.02 -0.01 0.01 -0.01 -0.03 0.01 10 6 0.01 -0.03 0.01 0.02 -0.02 0.00 0.00 0.02 -0.01 11 6 -0.02 0.00 0.00 -0.02 0.02 0.00 -0.02 0.00 0.00 12 6 0.03 0.02 0.01 -0.01 -0.02 -0.01 0.02 -0.02 -0.01 13 6 -0.03 -0.02 -0.01 0.02 0.01 0.01 0.00 0.02 0.02 14 6 0.02 -0.01 -0.02 -0.02 0.01 0.01 0.00 -0.01 -0.01 15 6 -0.02 0.01 0.02 0.02 -0.01 -0.02 0.01 0.00 -0.02 16 6 -0.01 0.00 0.00 0.00 0.00 0.02 -0.05 -0.01 0.03 17 6 0.00 0.02 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74 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 75 6 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.00 76 6 -0.01 0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 0.01 77 6 0.00 -0.02 0.04 0.00 0.00 0.00 -0.04 0.01 -0.01 78 6 0.00 0.03 -0.03 0.00 0.00 0.00 0.03 0.00 0.00 79 6 0.00 -0.01 0.01 0.00 0.01 0.00 -0.01 -0.01 0.00 80 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 81 6 -0.02 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 82 6 0.03 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 83 6 -0.03 0.01 0.01 -0.01 0.00 0.00 -0.01 -0.01 -0.01 84 6 0.01 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.01 85 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.00 -0.01 86 6 -0.01 0.00 -0.02 0.00 0.00 -0.01 0.05 0.00 -0.01 87 6 0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.01 0.02 88 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.03 89 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.04 -0.02 0.01 90 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 91 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 92 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 93 6 0.02 -0.01 -0.01 0.00 -0.01 0.00 0.02 0.00 0.00 94 6 -0.02 0.01 0.01 0.00 0.00 0.01 -0.03 0.00 -0.01 95 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 96 6 -0.01 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 -0.01 97 6 0.01 -0.01 0.03 0.01 0.00 0.00 0.01 0.00 0.00 98 6 0.00 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 99 6 -0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 100 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 102 6 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 103 6 -0.01 0.01 0.01 0.01 -0.01 -0.01 0.02 0.00 0.00 104 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.04 0.00 0.00 105 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.03 0.00 0.00 106 6 0.00 0.00 0.01 0.01 0.00 0.00 -0.04 0.00 -0.02 107 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.05 -0.01 0.01 108 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 109 6 0.00 0.01 0.00 0.00 0.01 0.00 0.02 -0.01 0.01 110 6 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 111 6 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 112 6 -0.02 0.02 0.01 0.00 0.00 0.00 0.02 0.00 0.00 113 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 114 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 115 6 0.01 0.00 0.02 -0.01 0.00 0.00 -0.02 0.00 0.00 116 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 117 6 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 118 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 119 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 120 6 0.01 0.02 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 121 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.01 0.02 0.00 122 6 0.02 -0.02 -0.01 -0.01 0.01 0.01 -0.01 -0.01 0.00 123 6 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.02 0.00 0.03 124 6 0.00 0.00 0.03 0.01 0.00 0.00 -0.02 0.00 -0.02 125 6 0.00 0.02 -0.01 0.01 0.00 0.00 0.01 0.00 0.00 126 6 -0.01 -0.02 0.01 -0.01 -0.01 0.00 -0.01 -0.01 0.00 127 6 0.02 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 128 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 129 6 0.01 0.02 -0.03 -0.01 0.00 0.01 -0.01 0.00 0.00 130 6 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 131 1 -0.02 0.05 0.03 0.01 -0.04 -0.02 -0.02 0.01 0.01 132 1 0.02 0.05 0.01 -0.01 -0.03 0.00 -0.02 -0.03 0.00 133 1 0.02 0.01 0.02 0.02 0.01 0.04 -0.02 -0.02 -0.04 134 1 0.03 0.01 -0.03 0.00 0.00 0.02 -0.03 0.00 0.00 135 1 0.02 -0.02 0.02 0.00 0.02 -0.01 0.01 0.00 0.00 136 1 0.02 0.02 0.00 0.01 0.03 0.00 0.01 0.02 0.00 137 1 -0.02 0.05 0.04 0.01 -0.01 -0.01 0.00 -0.01 -0.01 138 1 0.02 0.03 0.06 0.01 0.00 0.00 0.00 0.00 -0.01 139 1 -0.04 -0.01 0.04 0.01 0.01 -0.02 0.00 0.00 -0.01 140 1 -0.03 0.03 -0.01 -0.01 0.01 -0.01 -0.01 0.01 -0.01 141 1 -0.02 0.09 0.01 -0.01 0.03 0.00 0.01 -0.02 0.00 142 1 0.03 0.08 0.04 0.00 0.01 0.01 0.05 0.03 0.02 143 1 -0.02 0.01 0.03 -0.02 0.02 0.05 0.01 -0.02 -0.04 144 1 -0.02 0.01 -0.01 0.00 0.00 0.02 0.00 0.00 -0.02 145 1 -0.02 0.01 0.00 0.02 0.06 -0.03 0.03 0.03 -0.02 146 1 -0.02 0.04 0.00 -0.02 0.08 -0.01 0.02 -0.01 0.00 147 1 0.03 0.06 0.06 -0.03 -0.06 -0.05 -0.04 -0.04 -0.03 148 1 -0.03 0.04 0.08 0.02 -0.03 -0.06 -0.01 0.00 0.00 149 1 0.03 0.00 0.02 0.02 -0.02 0.05 0.03 -0.01 0.03 150 1 0.04 0.04 -0.02 -0.02 -0.04 0.03 0.00 0.00 0.00 151 6 0.08 0.05 0.03 -0.09 0.00 0.16 0.03 0.00 -0.02 152 6 -0.05 -0.02 -0.01 -0.06 -0.04 -0.13 -0.14 -0.03 0.11 153 6 -0.01 0.00 0.02 0.00 0.02 0.13 -0.02 0.00 0.02 154 6 0.04 0.01 -0.03 0.05 -0.03 -0.27 0.05 0.01 -0.05 155 6 -0.03 -0.01 -0.01 0.14 0.11 0.30 -0.04 -0.02 0.00 156 6 -0.01 0.00 0.01 -0.04 -0.05 -0.16 0.03 0.01 0.01 157 1 0.00 0.01 0.03 -0.13 -0.03 0.15 -0.06 -0.01 0.03 158 1 -0.03 0.01 0.12 -0.22 -0.04 0.29 -0.02 0.01 0.12 159 1 0.03 0.03 0.09 -0.32 -0.21 -0.47 0.01 0.02 0.09 160 1 0.05 0.02 0.01 -0.09 -0.07 -0.18 -0.05 -0.01 0.02 161 6 -0.11 -0.03 -0.06 0.04 0.02 -0.02 0.00 -0.01 0.01 162 6 0.01 0.01 0.00 0.02 0.01 0.01 0.16 0.03 -0.12 163 1 0.18 0.02 0.59 0.06 0.05 0.02 -0.06 -0.02 -0.11 164 1 0.62 -0.02 -0.06 -0.15 -0.09 -0.01 -0.05 0.04 0.00 165 1 0.07 0.02 -0.01 -0.08 -0.02 0.02 -0.54 -0.15 -0.04 166 1 0.08 0.00 -0.15 0.05 0.00 -0.06 -0.11 0.06 0.57 443 464 465 A A A Frequencies -- 1595.5377 1666.6114 3134.7829 Red. masses -- 4.3179 5.1457 1.0579 Frc consts -- 6.4764 8.4211 6.1248 %ModelSys -- 53.6868 99.9120 99.9999 %RealSys -- 46.3132 0.0880 0.0001 IR Inten -- 1.8584 11.6042 8.8912 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.08 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 -0.06 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.01 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 19 6 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 -0.07 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.02 0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.04 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 28 6 0.03 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.01 0.07 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 40 6 -0.02 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.03 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.06 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.06 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.04 0.02 0.02 0.01 0.00 0.00 0.00 0.00 0.00 45 6 -0.07 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 46 6 0.07 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 47 6 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 48 6 0.05 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.06 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.04 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 54 6 -0.05 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 56 6 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 6 -0.02 -0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.04 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.04 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 6 -0.06 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 65 6 0.01 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 66 6 -0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 67 6 0.07 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 68 6 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.01 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 71 6 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 75 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 80 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 -0.05 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 6 -0.02 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.08 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 86 6 -0.08 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 87 6 0.03 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 88 6 -0.03 -0.02 0.03 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.05 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 90 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 6 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 93 6 -0.04 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 94 6 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 96 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 97 6 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 98 6 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 99 6 0.00 0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 100 6 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 101 6 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 6 0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 6 -0.07 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 104 6 0.07 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 105 6 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 106 6 0.04 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 107 6 -0.06 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 108 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 110 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 6 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 114 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 115 6 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 116 6 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 117 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 6 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 119 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 120 6 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 6 -0.03 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 122 6 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 123 6 -0.03 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 124 6 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 125 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 126 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 6 0.02 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 128 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 129 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 130 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 131 1 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 132 1 0.03 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 133 1 0.01 0.02 0.05 0.00 0.00 0.00 0.00 0.00 0.00 134 1 0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 135 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 136 1 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 137 1 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 138 1 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 139 1 0.03 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 140 1 0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 141 1 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 1 -0.04 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 143 1 -0.01 0.02 0.06 0.00 0.00 0.00 0.00 0.00 0.00 144 1 -0.01 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 145 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 146 1 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 147 1 0.03 0.04 0.03 0.00 0.00 0.00 0.00 0.00 0.00 148 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 149 1 -0.04 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 150 1 -0.02 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 151 6 0.04 0.01 -0.02 0.14 0.05 -0.02 0.00 0.00 0.00 152 6 -0.14 -0.03 0.10 -0.15 -0.05 0.05 0.00 0.00 0.00 153 6 -0.03 -0.01 0.02 0.29 0.09 -0.13 0.00 0.00 0.00 154 6 0.06 0.01 -0.06 -0.23 -0.06 0.18 0.00 0.00 0.00 155 6 -0.04 -0.02 0.00 0.19 0.09 0.06 0.00 0.00 0.00 156 6 0.03 0.01 0.01 -0.25 -0.11 -0.02 0.00 0.00 0.00 157 1 -0.04 -0.01 0.03 -0.37 -0.14 -0.09 0.00 0.00 0.00 158 1 -0.03 0.01 0.14 0.02 -0.05 -0.41 0.00 0.00 0.00 159 1 0.01 0.02 0.10 -0.03 -0.08 -0.34 0.00 0.00 0.00 160 1 -0.04 -0.01 0.02 0.32 0.12 -0.10 0.00 -0.01 -0.04 161 6 -0.01 -0.02 0.01 -0.03 -0.01 -0.01 -0.05 0.01 -0.04 162 6 0.16 0.03 -0.12 0.05 0.01 -0.04 0.00 0.00 0.00 163 1 -0.05 0.01 -0.08 -0.02 -0.04 0.03 0.58 -0.12 -0.26 164 1 -0.02 0.04 0.00 0.08 0.01 -0.01 -0.01 0.02 0.76 165 1 -0.53 -0.15 -0.04 -0.12 -0.04 -0.02 0.00 0.00 0.02 166 1 -0.10 0.06 0.55 0.00 0.03 0.09 -0.02 -0.01 -0.01 466 467 468 A A A Frequencies -- 3183.2058 3187.3500 3191.0239 Red. masses -- 1.0845 1.0829 1.0685 Frc consts -- 6.4744 6.4816 6.4103 %ModelSys -- 99.9998 99.9996 100.0000 %RealSys -- 0.0002 0.0004 0.0000 IR Inten -- 4.4887 6.0185 2.2302 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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-0.08 -0.45 0.01 0.05 0.28 158 1 -0.42 -0.20 -0.21 0.15 0.07 0.07 -0.24 -0.11 -0.12 159 1 0.30 0.08 -0.22 0.22 0.06 -0.16 -0.03 -0.01 0.03 160 1 0.01 0.10 0.47 0.02 0.14 0.67 -0.01 -0.06 -0.28 161 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 162 6 -0.01 0.00 0.01 0.01 0.00 -0.03 0.03 0.00 -0.05 163 1 0.03 -0.01 -0.01 0.05 -0.01 -0.02 0.00 0.00 0.00 164 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.05 165 1 -0.02 -0.03 -0.16 0.04 0.06 0.40 0.07 0.12 0.76 166 1 0.07 0.02 0.03 -0.19 -0.06 -0.08 -0.35 -0.11 -0.15 475 479 481 A A A Frequencies -- 3201.0965 3206.6476 3213.2845 Red. masses -- 1.0937 1.1050 1.0971 Frc consts -- 6.6033 6.6946 6.6739 %ModelSys -- 99.9870 73.4980 99.9944 %RealSys -- 0.0130 26.5020 0.0056 IR Inten -- 24.6732 2.1768 44.0770 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 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-0.03 0.01 0.01 -0.06 -0.03 0.16 -0.06 -0.08 -0.04 164 1 0.00 0.00 0.01 -0.14 0.10 0.08 -0.04 -0.10 -0.04 165 1 -0.03 -0.06 -0.43 0.16 -0.19 0.13 -0.09 -0.11 -0.04 166 1 -0.80 -0.24 -0.31 0.06 -0.08 0.17 -0.08 -0.07 -0.06 6 7 10 A A A Frequencies -- 67.6486 67.6912 100.2528 Red. masses -- 7.5584 7.4036 5.9816 Frc consts -- 0.0204 0.0200 0.0354 %ModelSys -- 3.8794 11.7578 29.9805 %RealSys -- 96.1206 88.2422 70.0195 IR Inten -- 0.0253 0.0310 0.2911 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.07 0.10 0.01 0.00 -0.05 -0.02 0.01 0.10 2 6 -0.03 -0.08 0.14 0.01 -0.01 -0.03 -0.01 0.02 0.08 3 6 -0.02 -0.07 0.11 0.00 -0.02 0.00 0.01 0.03 0.02 4 6 -0.01 -0.03 0.08 -0.01 -0.03 0.01 0.03 0.06 -0.01 5 6 0.00 0.02 0.08 -0.02 -0.06 0.01 0.05 0.15 -0.02 6 6 0.02 0.09 0.07 -0.01 -0.05 0.01 0.05 0.14 -0.02 7 6 0.02 0.10 0.07 -0.01 -0.02 0.01 0.03 0.06 -0.01 8 6 0.02 0.10 0.07 0.00 0.00 0.03 0.00 0.01 -0.04 9 6 0.02 0.10 0.06 0.01 0.01 0.05 -0.02 -0.01 -0.12 10 6 0.01 0.08 -0.01 0.02 0.01 0.06 -0.03 -0.01 -0.13 11 6 0.00 0.06 -0.06 0.01 0.01 0.03 -0.02 0.00 -0.06 12 6 -0.02 0.08 -0.11 0.01 0.02 0.01 -0.01 -0.01 -0.02 13 6 -0.02 0.10 -0.14 0.00 0.03 0.00 0.01 -0.05 0.00 14 6 -0.01 0.07 -0.11 -0.01 0.05 -0.01 0.02 -0.07 0.01 15 6 0.00 0.01 -0.07 -0.01 0.04 -0.01 0.02 -0.04 0.01 16 6 0.01 -0.08 -0.07 -0.01 0.03 -0.01 0.02 -0.03 0.01 17 6 0.02 -0.14 -0.10 0.00 0.03 -0.01 0.01 -0.03 0.02 18 6 0.02 -0.14 -0.10 0.00 0.01 -0.03 0.00 -0.01 0.03 19 6 0.01 -0.09 -0.05 0.01 0.00 -0.03 -0.01 0.01 0.03 20 6 -0.01 -0.06 0.03 0.01 -0.01 -0.04 -0.02 0.01 0.05 21 6 -0.01 -0.05 0.06 0.01 -0.01 -0.02 -0.02 0.01 0.01 22 6 -0.02 -0.06 0.10 0.01 -0.01 0.00 -0.01 0.01 0.00 23 6 -0.02 -0.05 0.07 0.00 -0.01 0.01 0.01 0.00 -0.01 24 6 -0.01 -0.02 0.05 -0.01 -0.01 0.01 0.02 -0.02 0.00 25 6 0.00 0.00 0.06 -0.01 -0.02 0.01 0.03 0.02 0.00 26 6 0.02 0.07 0.05 -0.01 -0.01 0.01 0.03 0.02 0.00 27 6 0.02 0.07 0.05 -0.01 0.00 0.01 0.02 -0.01 0.00 28 6 0.02 0.07 0.05 0.00 0.01 0.01 0.00 0.00 0.02 29 6 0.02 0.07 0.04 0.01 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0.04 0.02 0.00 0.02 0.00 0.00 -0.01 0.04 49 6 0.01 0.04 0.02 0.01 0.01 0.00 0.00 0.01 0.04 50 6 0.00 0.03 -0.01 0.01 0.01 -0.01 -0.01 0.01 0.05 51 6 0.00 0.02 -0.03 0.01 0.01 -0.02 0.00 0.01 0.07 52 6 -0.01 0.03 -0.04 0.01 0.01 -0.02 0.00 0.02 0.03 53 6 -0.01 0.04 -0.06 0.00 0.01 -0.01 0.00 0.02 0.01 54 6 -0.01 0.02 -0.04 -0.01 0.00 -0.01 0.01 0.04 0.00 55 6 0.00 0.00 -0.02 -0.01 -0.02 0.00 0.01 0.06 -0.01 56 6 0.01 -0.03 -0.02 -0.01 -0.02 -0.01 0.01 0.06 -0.01 57 6 0.01 -0.05 -0.03 -0.01 -0.01 -0.01 0.01 0.04 -0.01 58 6 0.01 -0.05 -0.03 0.00 -0.01 0.00 0.00 0.01 -0.02 59 6 0.01 -0.03 -0.01 0.01 -0.01 0.01 0.00 0.00 -0.05 60 6 0.00 -0.02 0.01 0.01 0.00 0.02 0.00 0.00 -0.07 61 6 -0.01 -0.01 0.02 0.01 0.00 0.04 0.00 -0.01 -0.07 62 6 -0.01 -0.01 0.03 0.01 0.00 0.03 0.00 -0.02 -0.05 63 6 -0.01 0.00 0.01 0.00 0.01 0.03 0.00 -0.02 -0.02 64 6 -0.01 0.00 0.00 -0.01 0.04 0.01 -0.01 -0.05 0.00 65 6 0.00 0.00 0.01 -0.01 0.03 0.00 0.00 -0.07 0.01 66 6 0.01 0.03 0.01 -0.01 0.05 0.01 0.00 -0.08 0.01 67 6 0.01 0.01 0.00 0.00 0.05 0.00 0.00 -0.05 0.01 68 6 0.01 0.01 0.00 0.00 0.02 -0.02 0.00 -0.01 0.04 69 6 0.01 0.02 0.01 0.01 0.01 -0.02 0.00 0.00 0.06 70 6 0.00 0.01 -0.01 0.01 0.01 -0.04 0.00 0.01 0.08 71 6 -0.01 0.01 -0.01 0.01 0.00 -0.06 0.01 0.01 0.07 72 6 -0.01 0.01 -0.01 0.01 0.00 -0.04 0.01 0.01 0.04 73 6 -0.01 0.02 -0.02 0.00 0.00 -0.02 0.00 0.03 0.02 74 6 -0.01 0.00 -0.02 -0.01 -0.02 -0.01 0.01 0.06 0.00 75 6 0.00 -0.01 0.00 -0.01 -0.05 0.00 0.00 0.06 -0.01 76 6 0.01 -0.01 0.00 -0.01 -0.05 0.00 0.00 0.06 -0.01 77 6 0.01 -0.03 -0.01 -0.01 -0.03 0.00 0.01 0.05 -0.01 78 6 0.01 -0.02 -0.01 0.00 -0.02 0.01 0.00 0.01 -0.04 79 6 0.01 -0.01 0.00 0.01 -0.01 0.03 0.01 0.00 -0.05 80 6 0.00 0.00 0.01 0.01 0.00 0.05 0.01 -0.01 -0.07 81 6 -0.01 0.00 0.00 0.02 0.00 0.08 0.01 -0.01 -0.05 82 6 -0.01 0.01 0.00 0.01 0.00 0.06 0.01 -0.01 -0.03 83 6 -0.01 0.02 -0.02 0.01 0.02 0.05 0.00 -0.01 -0.01 84 6 -0.01 0.02 -0.02 -0.01 0.06 0.01 -0.01 -0.02 0.00 85 6 0.00 0.01 -0.01 -0.01 0.07 0.00 -0.01 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0.02 -0.01 0.04 0.00 105 6 0.00 0.01 -0.03 -0.01 0.10 0.01 -0.02 0.01 0.00 106 6 0.01 -0.02 -0.03 -0.01 0.11 0.01 -0.02 0.01 0.00 107 6 0.01 -0.04 -0.04 -0.01 0.11 0.00 -0.01 0.04 -0.01 108 6 0.01 -0.04 -0.04 0.01 0.04 -0.05 0.01 0.00 -0.03 109 6 0.01 -0.03 -0.03 0.01 0.02 -0.06 0.02 0.00 -0.01 110 6 0.00 -0.02 0.00 0.02 0.00 -0.11 0.03 0.00 -0.01 111 6 -0.01 -0.03 0.01 0.02 0.00 -0.13 0.03 -0.01 -0.04 112 6 -0.02 -0.04 0.04 0.01 -0.01 -0.09 0.01 -0.01 -0.01 113 6 -0.02 -0.03 0.03 0.00 -0.02 -0.05 0.00 0.00 0.00 114 6 -0.01 -0.02 0.03 -0.01 -0.08 -0.01 -0.01 0.00 0.00 115 6 0.00 -0.02 0.04 -0.02 -0.11 0.00 -0.02 -0.03 0.00 116 6 0.01 0.03 0.03 -0.02 -0.12 0.00 -0.01 -0.02 0.00 117 6 0.02 0.03 0.03 -0.01 -0.09 0.00 0.00 0.00 0.00 118 6 0.02 0.03 0.03 0.00 -0.04 0.04 0.01 0.00 0.00 119 6 0.02 0.04 0.04 0.01 -0.02 0.07 0.02 0.00 0.02 120 6 0.00 0.03 0.00 0.02 0.00 0.13 0.03 0.00 0.04 121 6 -0.01 0.04 -0.04 0.02 -0.01 0.17 0.03 0.00 0.08 122 6 -0.01 0.05 -0.07 0.02 0.00 0.14 0.02 0.00 0.07 123 6 0.00 0.00 -0.04 -0.01 0.17 0.01 -0.02 0.11 -0.01 124 6 0.01 -0.03 -0.04 -0.01 0.17 0.01 -0.02 0.11 -0.01 125 6 0.01 -0.05 -0.05 0.02 0.01 -0.11 0.03 -0.02 -0.09 126 6 0.00 -0.04 -0.02 0.02 -0.01 -0.16 0.03 -0.02 -0.10 127 6 -0.02 -0.06 0.07 0.00 -0.04 -0.06 0.00 -0.05 0.00 128 6 -0.01 -0.05 0.06 -0.01 -0.10 -0.01 -0.02 -0.06 0.01 129 6 0.02 0.06 0.06 -0.02 -0.12 0.00 -0.01 -0.04 0.01 130 6 0.02 0.07 0.06 0.00 -0.06 0.04 0.01 -0.02 0.02 131 1 -0.02 0.06 -0.09 0.02 0.00 0.16 0.02 0.00 0.11 132 1 -0.01 0.05 -0.05 0.03 -0.02 0.22 0.04 -0.01 0.13 133 1 0.00 0.01 -0.05 -0.01 0.21 0.00 -0.02 0.17 -0.02 134 1 0.01 -0.05 -0.05 -0.01 0.22 0.01 -0.02 0.17 -0.01 135 1 0.02 -0.06 -0.07 0.02 0.01 -0.12 0.03 -0.03 -0.14 136 1 0.00 -0.04 -0.02 0.03 -0.02 -0.20 0.04 -0.03 -0.15 137 1 -0.03 -0.08 0.09 0.00 -0.04 -0.07 0.00 -0.06 0.01 138 1 -0.02 -0.06 0.07 -0.02 -0.13 0.00 -0.03 -0.09 0.02 139 1 0.02 0.09 0.07 -0.03 -0.16 -0.02 -0.02 -0.05 0.01 140 1 0.03 0.09 0.08 0.00 -0.06 0.04 0.01 -0.03 0.03 141 1 -0.02 -0.08 0.12 0.02 0.00 -0.07 -0.03 0.01 0.15 142 1 -0.03 -0.10 0.19 0.01 -0.01 -0.04 -0.01 0.01 0.12 143 1 0.00 0.01 0.08 -0.02 -0.08 0.01 0.06 0.22 -0.02 144 1 0.03 0.13 0.08 -0.02 -0.07 0.01 0.06 0.22 -0.02 145 1 0.03 0.12 0.10 0.01 0.02 0.07 -0.03 -0.02 -0.17 146 1 0.00 0.08 -0.02 0.02 0.02 0.08 -0.04 -0.02 -0.19 147 1 -0.02 0.14 -0.17 0.00 0.04 0.00 0.00 -0.07 0.01 148 1 -0.01 0.09 -0.12 -0.01 0.06 -0.01 0.02 -0.10 0.03 149 1 0.02 -0.18 -0.12 -0.01 0.04 -0.01 0.02 -0.05 0.01 150 1 0.02 -0.18 -0.13 0.01 0.01 -0.03 -0.01 -0.01 0.04 151 6 -0.01 0.01 -0.01 -0.04 0.03 -0.03 -0.07 -0.08 0.04 152 6 -0.02 -0.01 -0.01 -0.02 -0.03 -0.02 -0.05 -0.02 0.03 153 6 -0.02 -0.02 0.01 0.00 -0.11 0.00 -0.05 0.02 -0.01 154 6 -0.01 -0.03 0.03 0.01 -0.11 0.01 -0.06 -0.03 -0.04 155 6 0.00 -0.01 0.03 -0.01 -0.03 -0.01 -0.07 -0.11 -0.03 156 6 0.01 0.00 0.01 -0.04 0.03 -0.03 -0.08 -0.12 0.02 157 1 -0.04 -0.04 0.02 0.02 -0.17 0.01 -0.04 0.08 -0.03 158 1 -0.01 -0.04 0.05 0.03 -0.18 0.02 -0.05 0.00 -0.07 159 1 0.01 -0.01 0.04 -0.01 -0.03 0.00 -0.07 -0.15 -0.05 160 1 0.02 0.01 0.00 -0.05 0.08 -0.04 -0.09 -0.18 0.03 161 6 0.00 0.01 -0.02 -0.04 0.04 -0.03 -0.07 -0.10 0.07 162 6 -0.03 -0.01 -0.03 -0.03 -0.03 -0.03 -0.04 0.03 0.06 163 1 -0.01 0.01 -0.04 -0.04 0.02 -0.02 -0.06 -0.11 0.10 164 1 0.02 -0.01 -0.02 -0.04 0.03 -0.03 -0.10 -0.07 0.07 165 1 -0.05 -0.03 -0.02 -0.02 -0.10 -0.02 -0.02 0.10 0.05 166 1 -0.03 0.01 -0.04 -0.05 0.04 -0.04 -0.03 -0.04 0.10 11 13 14 A A A Frequencies -- 105.8169 131.7268 133.2025 Red. masses -- 6.6268 6.9813 7.1518 Frc consts -- 0.0437 0.0714 0.0748 %ModelSys -- 17.6160 15.6254 13.1765 %RealSys -- 82.3840 84.3746 86.8235 IR Inten -- 0.0242 0.8860 1.6867 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.04 0.09 0.00 0.07 0.01 -0.06 -0.03 0.11 2 6 -0.04 -0.04 0.10 0.02 0.07 0.01 -0.06 -0.03 0.11 3 6 -0.03 -0.02 0.04 0.02 0.04 0.01 -0.05 -0.02 0.05 4 6 -0.02 0.00 0.03 0.04 0.05 0.01 -0.03 -0.02 0.04 5 6 0.00 0.02 0.04 0.05 0.09 0.02 -0.03 -0.03 0.06 6 6 0.02 0.03 0.04 0.06 0.09 0.02 -0.01 -0.02 0.06 7 6 0.02 0.02 0.03 0.05 0.05 0.02 0.01 -0.01 0.04 8 6 0.03 0.02 0.03 0.05 0.04 0.02 0.03 0.00 0.05 9 6 0.03 0.04 0.06 0.05 0.07 0.06 0.04 0.00 0.09 10 6 0.01 0.04 0.04 0.03 0.07 0.06 0.05 -0.01 0.09 11 6 0.00 0.02 0.01 0.01 0.04 0.02 0.05 -0.01 0.05 12 6 -0.02 0.03 -0.03 -0.01 0.05 0.00 0.05 -0.02 0.05 13 6 -0.03 0.08 -0.08 -0.02 0.09 0.00 0.06 -0.05 0.10 14 6 -0.02 0.07 -0.08 -0.04 0.09 0.00 0.04 -0.06 0.10 15 6 -0.01 0.01 -0.03 -0.04 0.05 0.01 0.03 -0.02 0.05 16 6 0.02 -0.03 -0.03 -0.05 0.05 0.01 0.00 -0.01 0.05 17 6 0.03 -0.10 -0.07 -0.06 0.11 0.04 -0.01 0.00 0.08 18 6 0.03 -0.10 -0.07 -0.05 0.11 0.04 -0.03 0.00 0.08 19 6 0.02 -0.03 -0.02 -0.03 0.05 0.02 -0.04 -0.01 0.05 20 6 -0.01 -0.02 0.02 -0.02 0.05 0.01 -0.05 -0.01 0.05 21 6 -0.02 0.01 0.00 0.00 0.02 0.01 -0.05 -0.01 0.01 22 6 -0.03 0.01 0.00 0.01 0.02 0.01 -0.05 -0.01 0.01 23 6 -0.02 0.03 -0.03 0.02 -0.01 0.00 -0.03 0.00 -0.02 24 6 -0.01 0.02 -0.02 0.02 -0.01 0.00 -0.03 0.00 -0.02 25 6 0.00 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0.05 117 6 -0.02 0.00 0.00 0.05 0.01 0.01 0.01 0.00 0.01 118 6 -0.02 0.01 0.00 0.04 0.01 0.01 0.03 -0.01 0.01 119 6 -0.02 -0.03 -0.02 0.04 0.05 0.02 0.04 -0.01 0.05 120 6 0.01 -0.02 0.02 0.02 0.04 0.01 0.05 -0.02 0.05 121 6 0.02 -0.04 0.09 0.01 0.07 0.01 0.06 -0.03 0.11 122 6 0.03 -0.05 0.10 -0.01 0.07 0.01 0.06 -0.04 0.10 123 6 0.00 0.02 0.04 -0.05 0.11 0.01 0.03 -0.04 0.07 124 6 -0.02 0.03 0.04 -0.05 0.11 0.02 0.01 -0.04 0.06 125 6 -0.03 0.05 0.06 -0.04 0.08 0.04 -0.05 0.00 0.10 126 6 -0.01 0.04 0.04 -0.03 0.08 0.05 -0.06 0.00 0.10 127 6 0.04 0.07 -0.08 0.03 0.09 0.00 -0.06 -0.05 0.09 128 6 0.03 0.07 -0.07 0.05 0.09 0.01 -0.05 -0.05 0.09 129 6 -0.04 -0.10 -0.07 0.07 0.10 0.05 0.01 0.00 0.08 130 6 -0.04 -0.10 -0.07 0.06 0.10 0.05 0.03 0.00 0.08 131 1 0.04 -0.07 0.16 -0.02 0.08 0.01 0.06 -0.05 0.15 132 1 0.02 -0.06 0.14 0.02 0.08 0.01 0.06 -0.05 0.15 133 1 0.01 0.03 0.05 -0.04 0.15 0.02 0.04 -0.06 0.08 134 1 -0.02 0.06 0.05 -0.06 0.15 0.02 0.00 -0.06 0.08 135 1 -0.03 0.07 0.09 -0.05 0.11 0.07 -0.04 0.00 0.15 136 1 -0.01 0.06 0.07 -0.02 0.10 0.07 -0.06 0.00 0.15 137 1 0.05 0.12 -0.13 0.03 0.13 -0.01 -0.07 -0.07 0.13 138 1 0.03 0.12 -0.12 0.06 0.12 0.00 -0.05 -0.08 0.13 139 1 -0.05 -0.16 -0.11 0.07 0.14 0.07 0.01 0.01 0.11 140 1 -0.05 -0.15 -0.12 0.06 0.15 0.07 0.04 0.00 0.10 141 1 -0.03 -0.06 0.13 -0.01 0.09 0.00 -0.07 -0.04 0.15 142 1 -0.05 -0.07 0.16 0.03 0.09 0.00 -0.06 -0.04 0.15 143 1 -0.01 0.02 0.06 0.05 0.12 0.03 -0.03 -0.04 0.08 144 1 0.03 0.05 0.06 0.06 0.12 0.03 0.00 -0.03 0.08 145 1 0.04 0.07 0.10 0.06 0.10 0.09 0.04 0.00 0.13 146 1 0.01 0.06 0.07 0.03 0.10 0.09 0.06 0.00 0.13 147 1 -0.04 0.13 -0.13 -0.02 0.12 -0.01 0.06 -0.09 0.14 148 1 -0.02 0.12 -0.12 -0.05 0.12 -0.01 0.04 -0.09 0.14 149 1 0.03 -0.17 -0.11 -0.06 0.15 0.06 -0.01 0.02 0.11 150 1 0.03 -0.16 -0.12 -0.05 0.16 0.07 -0.04 0.01 0.11 151 6 0.01 0.00 -0.04 0.02 -0.07 0.01 -0.02 0.02 0.02 152 6 -0.01 0.00 -0.04 0.02 -0.06 0.01 -0.01 0.03 0.02 153 6 -0.02 0.01 -0.02 -0.01 0.02 -0.01 0.01 -0.01 0.01 154 6 -0.01 0.00 0.00 -0.02 0.06 -0.01 0.01 -0.03 0.01 155 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 156 6 0.03 -0.01 -0.02 0.02 -0.06 0.01 -0.03 0.02 0.01 157 1 -0.04 0.02 -0.02 -0.02 0.05 -0.01 0.03 -0.02 0.01 158 1 -0.01 0.01 0.01 -0.05 0.12 -0.02 0.03 -0.06 0.00 159 1 0.03 -0.02 0.01 -0.01 0.02 -0.01 -0.02 -0.01 -0.01 160 1 0.05 -0.02 -0.02 0.03 -0.08 0.01 -0.04 0.03 0.01 161 6 0.01 0.01 -0.05 0.02 -0.05 0.00 -0.02 0.01 0.02 162 6 -0.01 -0.02 -0.05 0.04 -0.10 0.02 -0.01 0.08 0.03 163 1 0.01 0.02 -0.06 0.02 -0.04 0.00 -0.02 0.00 0.04 164 1 0.03 0.01 -0.05 0.03 -0.05 0.00 -0.04 0.07 0.02 165 1 -0.03 -0.01 -0.05 0.04 -0.09 0.01 0.00 0.10 0.03 166 1 0.00 -0.04 -0.06 0.05 -0.15 0.02 -0.01 0.08 0.04 15 16 17 A A A Frequencies -- 140.8676 151.2246 153.5711 Red. masses -- 8.9187 5.4902 5.4634 Frc consts -- 0.1043 0.0740 0.0759 %ModelSys -- 3.0534 3.5172 3.4097 %RealSys -- 96.9466 96.4828 96.5903 IR Inten -- 0.0135 0.0551 0.0541 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.11 -0.01 0.04 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6 0.04 -0.11 0.01 0.01 0.01 0.00 0.00 0.00 0.00 156 6 0.00 -0.02 0.00 0.01 0.04 -0.02 0.00 0.00 0.00 157 1 -0.06 0.16 -0.03 -0.01 -0.02 -0.01 0.00 0.00 0.00 158 1 0.00 -0.01 0.00 0.02 -0.05 0.02 0.00 0.00 0.00 159 1 0.09 -0.24 0.03 0.02 0.01 0.01 0.00 -0.01 0.00 160 1 0.01 -0.05 0.01 0.01 0.06 -0.02 0.00 0.00 0.00 161 6 -0.05 0.13 -0.02 0.01 0.02 -0.02 0.00 0.00 0.00 162 6 0.04 -0.13 0.02 -0.02 0.04 -0.04 0.00 -0.01 0.00 163 1 -0.05 0.11 0.00 0.01 0.03 -0.03 0.00 -0.01 0.00 164 1 -0.07 0.13 -0.02 0.00 0.03 -0.02 0.00 0.00 0.00 165 1 0.07 -0.21 0.03 -0.04 0.06 -0.05 0.00 -0.01 0.00 166 1 0.05 -0.19 0.04 -0.01 0.00 -0.06 0.00 -0.01 0.00 28 29 30 A A A Frequencies -- 218.1060 218.3524 227.9877 Red. masses -- 7.1975 4.8943 4.5633 Frc consts -- 0.2017 0.1375 0.1397 %ModelSys -- 3.6487 6.1172 0.2098 %RealSys -- 96.3513 93.8828 99.7902 IR Inten -- 0.0183 0.0889 0.2657 Atom AN X Y Z X Y Z X Y Z 1 6 0.09 0.01 -0.07 -0.02 -0.01 -0.03 -0.02 -0.03 0.12 2 6 0.08 0.01 -0.06 -0.04 -0.01 0.00 -0.02 -0.04 0.12 3 6 0.06 0.01 -0.01 -0.05 -0.01 0.01 0.01 -0.02 0.03 4 6 0.06 0.02 -0.01 -0.05 0.01 0.00 0.01 -0.03 0.02 5 6 0.09 0.11 -0.01 -0.03 0.12 -0.01 -0.02 -0.13 0.01 6 6 0.09 0.11 0.00 -0.03 0.12 0.00 -0.02 -0.13 0.00 7 6 0.06 0.02 0.01 -0.05 0.01 0.00 0.01 -0.03 -0.01 8 6 0.06 0.01 0.01 -0.05 0.00 0.00 0.01 -0.03 -0.03 9 6 0.08 0.02 0.07 -0.04 0.00 0.02 -0.02 -0.05 -0.12 10 6 0.09 0.02 0.09 -0.02 0.00 0.05 -0.02 -0.04 -0.12 11 6 0.07 -0.01 0.03 -0.02 0.00 0.01 0.01 0.00 -0.04 12 6 0.07 0.00 0.01 -0.01 0.02 -0.04 0.01 0.01 -0.03 13 6 0.08 -0.02 0.00 -0.02 0.10 -0.11 -0.01 0.09 -0.08 14 6 0.09 -0.03 0.01 0.00 0.08 -0.08 -0.01 0.11 -0.07 15 6 0.08 -0.03 0.00 0.03 0.00 0.00 0.01 0.04 -0.01 16 6 0.09 -0.02 0.00 0.03 0.00 0.00 0.01 0.04 0.01 17 6 0.09 -0.03 0.00 0.00 0.10 0.09 -0.01 0.10 0.06 18 6 0.09 -0.02 0.00 -0.01 0.12 0.11 -0.01 0.09 0.07 19 6 0.08 0.00 0.00 0.00 0.02 0.03 0.01 0.02 0.03 20 6 0.07 -0.01 -0.02 -0.01 0.00 -0.01 0.01 0.00 0.04 21 6 0.06 -0.01 -0.01 -0.01 -0.01 -0.01 0.01 0.00 -0.01 22 6 0.06 -0.01 -0.01 -0.04 -0.01 0.00 0.01 0.00 0.00 23 6 0.05 -0.01 0.00 -0.04 -0.02 0.00 0.00 0.01 -0.01 24 6 0.04 -0.02 0.00 -0.05 -0.03 0.00 0.00 0.01 -0.01 25 6 0.06 -0.02 0.00 -0.05 -0.02 0.00 0.01 0.01 0.00 26 6 0.05 -0.02 0.00 -0.05 -0.03 0.00 0.01 0.01 0.00 27 6 0.04 -0.01 0.00 -0.05 -0.04 -0.01 0.01 0.02 0.01 28 6 0.04 -0.01 0.00 -0.04 -0.02 0.00 0.01 0.01 0.01 29 6 0.05 -0.01 0.00 -0.04 -0.01 0.00 0.01 0.00 0.01 30 6 0.06 0.00 0.00 -0.02 0.00 0.01 0.01 0.00 0.01 31 6 0.05 -0.01 0.00 -0.02 -0.01 0.01 0.01 0.00 0.01 32 6 0.05 -0.01 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 33 6 0.07 -0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 34 6 0.07 -0.01 0.00 0.02 -0.02 0.01 0.00 -0.01 0.01 35 6 0.06 -0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 36 6 0.07 -0.01 0.00 0.03 -0.02 0.00 0.00 -0.01 0.00 37 6 0.08 -0.01 0.00 0.02 -0.02 -0.01 0.00 -0.01 0.00 38 6 0.07 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 39 6 0.06 -0.01 -0.01 0.01 -0.02 -0.01 0.00 -0.01 -0.01 40 6 0.05 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 41 6 0.04 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 42 6 0.03 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 43 6 0.01 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 44 6 0.01 0.01 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 45 6 0.03 -0.01 0.00 -0.05 -0.02 0.00 0.01 0.01 0.00 46 6 0.02 0.00 0.00 -0.05 -0.03 0.00 0.01 0.01 0.00 47 6 0.01 0.01 0.01 -0.04 -0.01 0.00 0.01 0.01 0.00 48 6 0.01 0.01 0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 49 6 0.03 0.00 0.01 -0.03 -0.02 0.00 0.01 0.00 0.00 50 6 0.03 0.00 0.00 -0.02 -0.01 0.01 0.01 0.00 0.00 51 6 0.02 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 52 6 0.02 -0.01 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 53 6 0.04 -0.02 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 54 6 0.05 -0.02 0.01 0.02 -0.01 0.00 0.00 -0.01 0.00 55 6 0.03 -0.02 0.00 0.03 0.00 0.00 0.00 0.00 0.00 56 6 0.03 -0.01 0.00 0.03 -0.01 0.00 0.00 0.00 0.00 57 6 0.05 -0.01 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 58 6 0.04 -0.01 -0.01 0.02 -0.02 -0.01 0.00 0.00 0.00 59 6 0.03 -0.01 -0.02 0.02 -0.01 0.00 0.00 0.00 0.00 60 6 0.02 -0.01 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 61 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 62 6 -0.01 0.00 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 63 6 -0.03 0.01 -0.01 -0.02 0.00 0.01 0.00 0.00 0.00 64 6 -0.04 0.02 -0.01 -0.03 0.00 0.01 0.00 0.00 0.00 65 6 -0.01 0.03 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 66 6 -0.01 0.03 0.01 -0.04 0.00 0.00 0.00 0.00 0.00 67 6 -0.03 0.03 0.01 -0.03 0.02 0.00 0.00 0.00 0.00 68 6 -0.03 0.02 0.01 -0.02 0.01 0.00 0.00 0.00 0.00 69 6 -0.01 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 71 6 -0.02 0.00 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 72 6 -0.01 0.00 0.01 0.02 0.01 -0.01 0.00 0.00 0.00 73 6 0.01 -0.01 0.01 0.02 0.00 0.00 0.00 0.00 0.00 74 6 0.01 -0.02 0.01 0.04 0.00 0.00 0.00 0.00 0.00 75 6 -0.01 -0.01 0.00 0.04 0.00 0.00 0.00 0.00 0.00 76 6 0.00 -0.01 0.00 0.04 0.01 0.00 0.00 0.00 0.00 77 6 0.01 -0.01 -0.01 0.04 0.00 0.00 0.00 0.00 0.00 78 6 0.01 -0.01 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 79 6 -0.01 0.00 -0.01 0.03 0.01 0.01 0.00 0.00 0.00 80 6 -0.02 0.00 -0.02 0.01 0.01 0.01 0.00 0.00 0.00 81 6 -0.04 0.01 -0.01 0.01 0.01 0.01 0.00 0.00 0.00 82 6 -0.05 0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 83 6 -0.06 0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 0.01 84 6 -0.07 0.00 0.00 -0.02 0.03 0.00 0.00 -0.01 0.01 85 6 -0.05 0.01 0.00 -0.02 0.02 0.00 0.00 -0.01 0.00 86 6 -0.05 0.02 0.00 -0.03 0.03 0.01 0.00 -0.01 0.00 87 6 -0.06 0.02 0.01 -0.02 0.03 0.01 0.00 -0.02 -0.01 88 6 -0.06 0.02 0.01 -0.01 0.02 0.00 0.00 -0.01 -0.01 89 6 -0.04 0.01 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 90 6 -0.04 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 91 6 -0.05 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 -0.01 92 6 -0.05 0.01 0.00 0.03 0.01 -0.01 0.00 0.01 -0.01 93 6 -0.03 0.00 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 94 6 -0.02 0.00 0.01 0.04 0.01 0.00 0.00 0.00 0.00 95 6 -0.04 0.00 0.00 0.05 0.01 0.00 0.00 0.01 0.00 96 6 -0.04 0.01 0.00 0.05 0.02 0.00 0.00 0.01 0.00 97 6 -0.02 0.01 0.00 0.05 0.02 0.01 0.00 0.00 0.00 98 6 -0.02 0.00 0.00 0.04 0.02 0.01 0.00 0.00 0.00 99 6 -0.04 0.01 0.00 0.03 0.02 0.01 0.00 0.00 0.01 100 6 -0.05 0.01 -0.01 0.02 0.01 0.01 0.00 0.00 0.01 101 6 -0.06 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.01 102 6 -0.07 0.01 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 103 6 -0.08 0.02 -0.02 -0.01 0.00 0.00 0.01 0.02 -0.03 104 6 -0.09 0.01 -0.01 -0.02 -0.02 0.01 0.01 0.03 -0.01 105 6 -0.08 0.00 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 106 6 -0.08 0.01 0.00 -0.01 0.02 0.00 0.00 -0.01 0.00 107 6 -0.08 0.01 0.01 -0.02 -0.02 -0.01 0.00 0.03 0.01 108 6 -0.08 0.02 0.01 -0.01 0.00 0.00 0.01 0.02 0.02 109 6 -0.07 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 110 6 -0.06 0.01 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 111 6 -0.07 0.00 0.01 0.02 0.00 -0.02 0.00 0.00 0.04 112 6 -0.07 -0.01 0.03 0.03 -0.02 0.02 0.00 -0.01 0.03 113 6 -0.06 0.00 0.00 0.03 0.00 0.00 0.00 0.01 -0.01 114 6 -0.05 0.00 0.00 0.05 0.01 0.00 0.00 0.01 0.00 115 6 -0.05 -0.02 0.01 0.06 0.00 0.00 0.00 -0.03 0.01 116 6 -0.05 -0.02 0.00 0.06 0.00 0.00 0.00 -0.04 -0.01 117 6 -0.05 0.01 0.00 0.05 0.01 0.01 0.00 0.00 0.00 118 6 -0.05 0.01 0.00 0.04 0.01 0.00 0.00 0.01 0.01 119 6 -0.06 -0.01 -0.02 0.03 -0.02 -0.02 0.00 -0.02 -0.03 120 6 -0.06 0.00 -0.01 0.03 0.00 0.02 0.00 -0.01 -0.03 121 6 -0.08 0.02 -0.04 0.03 0.00 0.06 -0.02 0.03 -0.11 122 6 -0.09 0.03 -0.05 0.00 0.00 0.03 -0.02 0.04 -0.11 123 6 -0.10 0.02 0.00 0.00 -0.15 0.01 -0.01 0.12 -0.01 124 6 -0.09 0.01 0.00 0.00 -0.15 0.00 -0.01 0.12 0.00 125 6 -0.09 0.03 0.04 0.00 -0.01 -0.05 -0.02 0.04 0.11 126 6 -0.08 0.02 0.03 0.02 -0.02 -0.07 -0.02 0.03 0.11 127 6 -0.09 -0.07 0.07 0.02 -0.07 0.08 -0.02 -0.08 0.07 128 6 -0.08 -0.07 0.06 0.04 -0.05 0.06 -0.03 -0.09 0.06 129 6 -0.08 -0.09 -0.06 0.04 -0.07 -0.06 -0.03 -0.10 -0.06 130 6 -0.09 -0.09 -0.07 0.02 -0.09 -0.08 -0.02 -0.09 -0.06 131 1 -0.09 0.04 -0.08 0.00 0.01 0.05 -0.02 0.05 -0.17 132 1 -0.08 0.03 -0.05 0.04 -0.01 0.11 -0.02 0.05 -0.17 133 1 -0.09 0.02 0.00 0.00 -0.26 0.01 -0.01 0.19 -0.01 134 1 -0.09 0.01 -0.01 0.00 -0.26 0.00 -0.01 0.19 0.00 135 1 -0.09 0.03 0.06 0.00 -0.01 -0.08 -0.02 0.06 0.16 136 1 -0.08 0.03 0.05 0.03 -0.03 -0.13 -0.02 0.06 0.17 137 1 -0.10 -0.12 0.11 0.00 -0.12 0.14 -0.03 -0.13 0.10 138 1 -0.08 -0.11 0.10 0.04 -0.08 0.09 -0.03 -0.14 0.10 139 1 -0.09 -0.14 -0.10 0.03 -0.12 -0.10 -0.03 -0.14 -0.09 140 1 -0.10 -0.15 -0.11 0.00 -0.16 -0.14 -0.03 -0.13 -0.09 141 1 0.09 0.02 -0.11 -0.01 -0.01 -0.06 -0.02 -0.05 0.18 142 1 0.08 0.02 -0.10 -0.05 -0.03 0.01 -0.02 -0.05 0.18 143 1 0.10 0.19 -0.01 -0.02 0.21 -0.01 -0.03 -0.20 0.01 144 1 0.10 0.19 -0.01 -0.02 0.22 0.00 -0.03 -0.20 0.00 145 1 0.08 0.03 0.12 -0.05 0.00 0.04 -0.02 -0.07 -0.18 146 1 0.09 0.04 0.14 -0.01 0.01 0.08 -0.02 -0.06 -0.18 147 1 0.08 -0.02 -0.01 -0.03 0.18 -0.18 -0.01 0.15 -0.11 148 1 0.09 -0.04 0.02 0.01 0.13 -0.13 -0.01 0.16 -0.11 149 1 0.09 -0.04 -0.01 0.00 0.17 0.14 -0.01 0.15 0.10 150 1 0.08 -0.02 0.01 -0.02 0.21 0.18 -0.01 0.15 0.10 151 6 0.00 0.02 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 152 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 153 6 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 154 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 155 6 0.01 -0.02 0.01 0.01 0.02 0.00 0.00 0.00 0.00 156 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 157 1 -0.01 0.03 0.00 0.01 -0.02 0.00 0.00 0.00 0.00 158 1 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 159 1 0.02 -0.04 0.01 0.00 0.04 0.00 0.00 0.00 0.00 160 1 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 161 6 -0.01 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 162 6 0.01 -0.03 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 163 1 -0.01 0.04 0.00 0.01 0.02 -0.01 0.00 0.00 0.00 164 1 -0.01 0.03 0.00 0.01 0.00 0.00 0.00 0.00 0.00 165 1 0.02 -0.06 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 166 1 0.01 -0.03 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 31 32 33 A A A Frequencies -- 230.8760 240.1741 241.4935 Red. masses -- 5.1058 4.6881 4.5488 Frc consts -- 0.1604 0.1593 0.1563 %ModelSys -- 2.1083 17.7636 2.3848 %RealSys -- 97.8917 82.2364 97.6152 IR Inten -- 0.0409 6.1377 3.0719 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.11 -0.01 -0.03 -0.06 -0.01 0.04 -0.10 2 6 -0.02 0.04 -0.11 -0.02 -0.03 -0.03 0.00 0.06 -0.12 3 6 -0.04 0.02 -0.02 -0.03 -0.04 0.00 -0.02 0.01 0.01 4 6 -0.04 0.03 -0.01 -0.02 -0.02 -0.01 -0.02 -0.03 0.04 5 6 -0.02 0.10 0.00 0.02 0.13 -0.02 -0.01 -0.02 0.05 6 6 -0.02 0.11 0.01 0.01 0.12 -0.01 0.01 0.03 0.05 7 6 -0.04 0.03 0.01 -0.03 -0.02 0.00 0.02 0.03 0.04 8 6 -0.03 0.02 0.02 -0.04 -0.04 -0.01 0.02 -0.01 0.01 9 6 -0.01 0.04 0.09 -0.02 -0.03 0.03 0.00 -0.07 -0.12 10 6 -0.01 0.03 0.10 0.00 -0.02 0.08 0.01 -0.05 -0.10 11 6 -0.04 0.00 0.03 0.00 -0.02 0.03 0.04 -0.01 0.03 12 6 -0.03 -0.01 0.03 0.00 -0.01 -0.02 0.04 -0.01 0.05 13 6 -0.02 -0.08 0.07 -0.01 0.06 -0.09 0.02 0.07 0.00 14 6 -0.02 -0.08 0.06 0.00 0.03 -0.06 0.00 0.11 -0.02 15 6 -0.04 -0.02 0.01 0.02 -0.05 0.01 0.00 0.03 0.02 16 6 -0.04 -0.02 -0.01 0.02 -0.04 0.01 0.00 -0.03 0.02 17 6 -0.02 -0.09 -0.06 0.01 0.02 0.06 0.00 -0.11 -0.02 18 6 -0.02 -0.09 -0.07 -0.01 0.06 0.09 -0.02 -0.06 0.01 19 6 -0.04 -0.01 -0.03 -0.01 0.00 0.03 -0.04 0.01 0.05 20 6 -0.04 0.00 -0.03 -0.01 -0.03 -0.03 -0.04 0.01 0.03 21 6 -0.03 0.00 0.02 -0.01 -0.02 -0.03 -0.03 0.00 0.05 22 6 -0.03 0.00 0.02 -0.02 -0.03 -0.01 -0.02 -0.01 0.04 23 6 -0.03 0.00 0.01 -0.02 -0.03 0.00 -0.02 -0.01 0.03 24 6 -0.03 0.00 0.01 -0.02 -0.06 0.02 -0.01 -0.01 0.02 25 6 -0.04 0.00 0.00 -0.02 -0.07 0.01 -0.01 -0.01 0.03 26 6 -0.03 0.00 0.00 -0.02 -0.06 0.00 0.01 0.01 0.02 27 6 -0.02 -0.01 -0.01 -0.02 -0.03 0.00 0.01 0.01 0.02 28 6 -0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.02 0.02 0.03 29 6 -0.03 0.00 -0.01 -0.02 -0.02 0.00 0.02 0.01 0.04 30 6 -0.03 0.00 -0.01 -0.01 -0.02 0.01 0.03 0.00 0.05 31 6 -0.02 0.00 -0.02 0.00 -0.01 -0.01 0.02 0.00 0.03 32 6 -0.02 0.01 -0.02 0.00 -0.01 0.00 0.02 -0.01 0.02 33 6 -0.03 0.01 -0.01 0.00 -0.02 0.01 0.02 -0.02 0.04 34 6 -0.03 0.01 -0.01 0.01 -0.05 0.02 0.01 0.00 0.02 35 6 -0.02 0.02 0.00 0.01 -0.04 0.01 0.00 -0.01 0.01 36 6 -0.02 0.01 0.00 0.01 -0.02 0.00 0.00 0.01 0.01 37 6 -0.03 0.01 0.00 0.01 -0.03 0.00 -0.01 0.00 0.02 38 6 -0.03 0.01 0.01 0.00 -0.01 0.01 -0.02 0.02 0.04 39 6 -0.02 0.01 0.02 0.00 -0.01 -0.01 -0.02 0.01 0.03 40 6 -0.02 0.01 0.03 0.00 -0.01 -0.03 -0.02 0.01 0.03 41 6 -0.02 0.00 0.02 0.00 0.00 -0.02 -0.02 0.00 0.00 42 6 -0.02 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 0.00 43 6 -0.01 0.00 0.00 -0.01 0.02 0.00 -0.01 0.00 -0.02 44 6 -0.01 -0.01 0.00 -0.01 0.03 0.00 -0.01 0.00 -0.02 45 6 -0.02 0.00 0.00 -0.02 -0.02 0.01 0.00 0.00 0.00 46 6 -0.02 -0.01 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 47 6 -0.01 -0.02 -0.01 0.00 0.04 0.02 0.01 -0.01 -0.02 48 6 -0.01 -0.01 -0.01 -0.01 0.03 0.02 0.01 0.00 -0.02 49 6 -0.02 -0.01 -0.01 -0.01 0.01 0.01 0.02 0.01 0.01 50 6 -0.02 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 0.00 51 6 -0.01 0.00 0.00 0.00 0.02 -0.02 0.01 0.00 -0.03 52 6 -0.01 0.00 -0.01 0.00 0.02 -0.02 0.01 0.00 -0.03 53 6 -0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 54 6 -0.02 0.01 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.00 55 6 -0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 -0.02 56 6 -0.01 0.00 0.00 0.01 0.02 0.00 0.00 0.00 -0.02 57 6 -0.02 0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 58 6 -0.02 0.01 0.01 0.00 0.01 0.00 -0.01 0.01 0.00 59 6 -0.01 0.00 0.01 0.00 0.02 0.00 -0.01 0.00 -0.03 60 6 -0.01 0.00 0.01 0.00 0.01 -0.02 -0.01 0.00 -0.03 61 6 0.00 0.00 0.01 0.00 0.02 -0.01 0.00 0.00 -0.04 62 6 0.00 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.04 63 6 0.01 -0.01 0.00 0.01 0.02 -0.01 0.01 0.00 -0.02 64 6 0.01 -0.02 0.00 0.01 0.04 -0.01 0.01 0.00 -0.02 65 6 0.00 -0.03 0.00 0.00 0.08 0.00 0.00 0.00 -0.03 66 6 0.00 -0.02 0.00 0.01 0.07 0.02 0.00 -0.01 -0.03 67 6 0.01 -0.01 -0.01 0.01 0.03 0.01 -0.01 -0.01 -0.02 68 6 0.01 -0.01 -0.01 0.01 0.02 0.01 -0.01 0.00 -0.02 69 6 0.00 0.00 0.00 0.00 0.03 0.01 0.00 -0.01 -0.03 70 6 0.00 0.00 0.00 0.00 0.02 -0.02 0.00 0.00 -0.04 71 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.03 72 6 0.01 0.00 0.00 0.00 0.02 -0.01 -0.01 0.00 -0.03 73 6 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 0.00 -0.04 74 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 -0.03 75 6 0.01 0.01 0.00 0.00 0.01 0.00 0.00 0.00 -0.02 76 6 0.01 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 -0.02 77 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.03 78 6 0.00 0.00 0.00 0.00 0.03 0.00 0.00 0.00 -0.03 79 6 0.01 0.00 0.01 0.00 0.02 0.00 0.01 0.00 -0.03 80 6 0.01 0.00 0.01 0.00 0.01 -0.01 0.01 0.00 -0.03 81 6 0.02 0.00 0.02 0.00 0.00 -0.01 0.02 0.00 0.00 82 6 0.02 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 83 6 0.02 -0.01 0.01 0.02 -0.03 -0.01 0.01 -0.01 0.03 84 6 0.03 -0.01 0.01 0.01 -0.05 0.01 0.01 0.00 0.01 85 6 0.02 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 86 6 0.02 -0.01 0.00 0.02 -0.02 0.00 0.00 0.00 -0.01 87 6 0.02 -0.01 -0.01 0.01 -0.05 -0.01 -0.01 0.01 0.01 88 6 0.02 -0.01 -0.02 0.02 -0.02 0.01 -0.01 0.01 0.02 89 6 0.02 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 0.00 90 6 0.02 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 91 6 0.03 0.00 -0.02 0.00 -0.01 0.01 -0.02 0.00 0.04 92 6 0.02 0.01 -0.02 0.00 -0.01 0.01 -0.02 0.00 0.03 93 6 0.02 0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 94 6 0.02 0.01 -0.01 -0.01 0.00 0.00 -0.01 -0.01 0.00 95 6 0.03 0.02 0.00 -0.02 -0.03 0.00 0.00 -0.01 0.01 96 6 0.03 0.02 0.00 -0.02 -0.03 0.00 0.00 0.01 0.01 97 6 0.02 0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 98 6 0.02 0.01 0.01 0.00 0.00 -0.01 0.01 0.00 0.00 99 6 0.02 0.01 0.02 0.00 -0.01 -0.01 0.02 0.01 0.03 100 6 0.02 0.00 0.02 0.00 -0.01 -0.01 0.02 0.00 0.03 101 6 0.03 0.00 0.02 0.00 -0.02 -0.02 0.03 0.00 0.05 102 6 0.03 0.00 0.02 0.02 -0.03 -0.01 0.02 -0.01 0.04 103 6 0.04 0.02 -0.02 0.03 -0.04 0.01 0.02 0.01 0.01 104 6 0.04 0.03 -0.01 0.02 -0.03 0.00 0.02 -0.03 0.04 105 6 0.03 0.00 0.00 0.01 -0.07 0.00 0.01 -0.01 0.02 106 6 0.03 0.00 0.00 0.01 -0.07 0.00 -0.01 0.01 0.02 107 6 0.04 0.03 0.01 0.02 -0.02 0.00 -0.02 0.03 0.04 108 6 0.04 0.02 0.02 0.03 -0.03 -0.01 -0.02 -0.01 0.01 109 6 0.03 -0.01 -0.02 0.02 -0.03 0.00 -0.02 0.01 0.04 110 6 0.03 0.00 -0.02 0.01 -0.02 0.02 -0.03 0.01 0.05 111 6 0.04 0.00 0.03 0.00 -0.02 0.03 -0.04 0.00 0.03 112 6 0.04 -0.02 0.03 0.00 0.00 -0.02 -0.04 0.00 0.05 113 6 0.03 0.01 -0.01 0.00 -0.02 0.00 -0.02 -0.01 0.04 114 6 0.03 0.01 -0.01 -0.02 -0.04 0.01 -0.01 0.00 0.02 115 6 0.04 -0.03 0.01 -0.03 -0.04 0.00 0.00 0.03 0.02 116 6 0.04 -0.03 -0.01 -0.03 -0.04 0.01 0.00 -0.03 0.02 117 6 0.03 0.01 0.01 -0.02 -0.04 0.00 0.00 0.00 0.02 118 6 0.03 0.01 0.01 0.00 -0.02 0.00 0.02 0.01 0.04 119 6 0.04 -0.02 -0.03 0.00 -0.01 0.03 0.04 0.01 0.05 120 6 0.04 -0.01 -0.03 0.00 -0.03 -0.03 0.04 0.00 0.03 121 6 0.02 0.03 -0.12 0.00 -0.03 -0.07 0.01 0.04 -0.10 122 6 0.02 0.04 -0.11 0.02 -0.04 -0.03 0.00 0.05 -0.11 123 6 0.03 0.11 -0.01 0.00 0.13 -0.01 0.01 -0.03 0.06 124 6 0.03 0.11 0.00 0.00 0.13 0.00 -0.01 0.03 0.05 125 6 0.02 0.05 0.11 0.02 -0.03 0.03 0.00 -0.06 -0.12 126 6 0.02 0.03 0.11 0.00 -0.02 0.07 -0.01 -0.05 -0.10 127 6 0.01 -0.10 0.08 0.02 0.06 -0.09 -0.01 0.07 0.00 128 6 0.01 -0.10 0.07 0.00 0.03 -0.06 0.01 0.11 -0.02 129 6 0.01 -0.10 -0.07 0.00 0.03 0.07 -0.01 -0.10 -0.01 130 6 0.01 -0.10 -0.08 0.02 0.06 0.10 0.01 -0.06 0.01 131 1 0.02 0.06 -0.18 0.02 -0.05 -0.02 -0.01 0.10 -0.22 132 1 0.01 0.05 -0.18 -0.01 -0.03 -0.11 0.01 0.07 -0.19 133 1 0.03 0.16 0.00 0.00 0.26 -0.02 0.02 -0.06 0.07 134 1 0.03 0.16 0.00 0.00 0.27 0.00 -0.02 0.06 0.07 135 1 0.01 0.07 0.17 0.02 -0.03 0.03 0.01 -0.11 -0.23 136 1 0.02 0.06 0.17 -0.01 -0.01 0.12 0.00 -0.08 -0.20 137 1 0.00 -0.15 0.13 0.04 0.13 -0.16 -0.01 0.11 -0.02 138 1 0.01 -0.15 0.12 0.00 0.07 -0.10 0.03 0.19 -0.07 139 1 0.01 -0.16 -0.11 0.00 0.08 0.11 -0.03 -0.19 -0.05 140 1 0.00 -0.16 -0.12 0.04 0.14 0.16 0.01 -0.10 0.00 141 1 -0.01 0.04 -0.18 0.00 -0.02 -0.10 0.00 0.07 -0.20 142 1 -0.01 0.05 -0.17 -0.02 -0.04 -0.02 0.02 0.10 -0.23 143 1 -0.02 0.15 0.00 0.04 0.26 -0.03 -0.02 -0.05 0.07 144 1 -0.01 0.16 0.00 0.02 0.25 -0.02 0.03 0.06 0.07 145 1 -0.01 0.06 0.15 -0.03 -0.04 0.04 -0.02 -0.12 -0.23 146 1 -0.01 0.05 0.15 0.01 -0.01 0.14 0.00 -0.09 -0.19 147 1 -0.02 -0.13 0.11 -0.02 0.14 -0.16 0.03 0.11 -0.02 148 1 -0.02 -0.13 0.10 0.00 0.08 -0.10 -0.01 0.20 -0.07 149 1 -0.02 -0.13 -0.10 0.01 0.06 0.09 0.01 -0.19 -0.06 150 1 -0.02 -0.14 -0.10 -0.02 0.12 0.15 -0.02 -0.10 -0.01 151 6 0.01 -0.03 0.00 -0.03 0.10 -0.01 0.00 0.00 0.00 152 6 0.00 -0.02 0.00 -0.01 0.07 -0.01 0.00 0.00 0.00 153 6 0.01 -0.02 0.00 -0.01 0.07 -0.01 0.00 0.00 0.00 154 6 -0.01 0.00 0.00 0.03 -0.02 0.01 0.00 0.00 0.00 155 6 -0.01 0.02 0.00 0.04 -0.06 0.02 0.00 0.00 0.00 156 6 0.00 -0.01 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 157 1 0.01 -0.03 0.00 -0.02 0.10 -0.01 0.00 0.00 0.00 158 1 -0.01 0.01 0.00 0.05 -0.07 0.02 0.00 0.00 0.00 159 1 -0.02 0.05 -0.01 0.07 -0.14 0.03 0.00 0.00 0.00 160 1 0.00 -0.01 0.00 -0.01 0.06 0.00 0.00 0.00 0.00 161 6 0.01 -0.02 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 162 6 -0.01 0.02 0.00 0.03 -0.05 0.01 0.00 0.00 0.00 163 1 0.01 -0.02 0.00 -0.03 0.06 0.00 0.00 0.00 0.00 164 1 0.01 -0.02 0.00 -0.03 0.07 0.00 0.00 0.02 0.00 165 1 -0.02 0.05 -0.01 0.06 -0.14 0.02 0.01 0.00 0.00 166 1 -0.01 0.02 -0.01 0.03 -0.05 0.02 0.00 -0.01 0.01 34 35 36 A A A Frequencies -- 247.8596 250.7058 251.8241 Red. masses -- 6.1683 7.8521 8.0921 Frc consts -- 0.2233 0.2908 0.3023 %ModelSys -- 32.0821 14.9976 10.0486 %RealSys -- 67.9179 85.0024 89.9514 IR Inten -- 0.6447 0.1222 0.1656 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.04 0.10 0.00 0.01 -0.01 -0.02 0.05 0.01 2 6 0.00 0.05 0.02 0.00 0.01 -0.03 0.03 0.06 -0.04 3 6 0.04 0.03 -0.06 -0.01 0.00 0.01 0.03 0.01 0.01 4 6 0.05 -0.02 -0.02 -0.01 0.00 0.01 0.03 0.03 -0.01 5 6 0.05 -0.02 -0.04 -0.01 -0.06 0.04 0.00 0.00 -0.03 6 6 0.02 -0.05 -0.04 0.03 -0.02 0.04 -0.03 -0.04 -0.03 7 6 0.01 -0.03 -0.01 0.05 0.02 0.01 -0.02 0.02 -0.01 8 6 0.00 0.03 0.03 0.05 0.03 0.02 -0.01 -0.02 -0.04 9 6 -0.02 0.02 -0.01 0.02 0.08 0.01 0.01 0.00 0.03 10 6 -0.02 0.02 -0.03 -0.04 0.06 -0.07 0.02 0.00 0.05 11 6 -0.02 0.02 -0.01 -0.06 0.02 -0.03 0.00 -0.02 -0.02 12 6 -0.02 0.01 0.00 -0.06 0.02 -0.03 -0.01 -0.02 0.00 13 6 -0.02 -0.02 0.04 -0.03 -0.03 -0.03 -0.01 0.02 -0.07 14 6 -0.03 -0.02 0.04 0.01 -0.09 0.01 0.02 0.00 -0.04 15 6 -0.04 -0.01 0.02 0.02 -0.01 -0.01 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148 1 0.03 0.05 0.02 -0.06 0.14 0.05 -0.03 -0.03 0.07 149 1 0.03 0.06 -0.02 -0.06 0.00 -0.08 -0.05 0.16 -0.04 150 1 0.04 -0.13 -0.17 0.02 -0.04 -0.11 0.07 0.05 -0.10 151 6 0.00 0.02 -0.01 0.01 -0.01 -0.01 -0.01 0.01 0.01 152 6 0.01 0.03 -0.01 0.00 -0.03 0.00 0.00 0.02 0.01 153 6 0.00 0.03 0.00 0.00 -0.03 0.00 0.00 0.02 0.00 154 6 0.03 -0.01 0.01 -0.02 0.02 -0.01 0.01 -0.01 0.00 155 6 0.02 0.00 0.01 -0.01 0.01 -0.01 0.00 -0.01 0.00 156 6 0.01 0.04 0.00 0.02 -0.03 0.00 -0.01 0.02 0.01 157 1 -0.01 0.04 0.00 0.01 -0.05 0.01 0.00 0.03 0.00 158 1 0.04 -0.04 0.02 -0.03 0.05 -0.01 0.02 -0.03 0.00 159 1 0.03 -0.02 0.02 -0.01 0.03 0.00 0.01 -0.03 0.00 160 1 0.01 0.06 -0.01 0.02 -0.05 0.00 -0.02 0.02 0.00 161 6 0.00 -0.01 0.00 -0.01 0.04 -0.01 0.01 -0.03 0.01 162 6 0.02 -0.01 -0.01 -0.01 0.02 -0.01 0.01 -0.01 0.01 163 1 0.00 0.02 -0.01 -0.01 0.04 0.00 0.00 -0.03 -0.01 164 1 0.00 0.00 0.00 -0.02 0.05 -0.01 0.02 -0.04 0.01 165 1 0.02 -0.03 -0.01 -0.02 0.05 -0.01 0.02 -0.04 0.02 166 1 0.02 -0.04 -0.01 0.00 0.00 -0.01 0.00 0.03 0.01 46 47 48 A A A Frequencies -- 328.6831 330.1419 331.7562 Red. masses -- 7.0412 11.6081 6.8744 Frc consts -- 0.4482 0.7454 0.4458 %ModelSys -- 1.4866 7.5728 6.8433 %RealSys -- 98.5134 92.4272 93.1567 IR Inten -- 0.4242 3.7345 0.0092 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.06 -0.03 0.00 0.02 -0.01 0.00 0.10 2 6 -0.01 -0.01 0.02 -0.03 0.00 0.01 0.00 0.06 -0.10 3 6 -0.02 0.01 0.02 -0.02 -0.04 0.04 0.00 0.07 -0.10 4 6 0.01 0.12 -0.04 -0.02 -0.06 0.03 -0.03 0.01 -0.03 5 6 0.01 0.12 -0.04 -0.02 0.00 0.00 -0.01 0.03 -0.01 6 6 -0.01 -0.12 -0.03 -0.02 0.00 0.00 -0.02 0.02 0.00 7 6 0.00 -0.12 -0.04 -0.03 -0.06 -0.02 -0.04 0.01 0.03 8 6 0.03 -0.01 0.02 -0.03 -0.04 -0.03 -0.01 0.08 0.09 9 6 0.02 0.01 0.02 -0.03 0.00 -0.01 0.00 0.06 0.10 10 6 0.01 0.00 -0.05 -0.03 0.00 -0.01 0.00 -0.02 -0.10 11 6 0.03 0.02 -0.06 -0.02 0.01 -0.06 0.00 -0.01 -0.11 12 6 0.02 0.05 -0.10 -0.02 0.03 -0.06 0.03 -0.04 0.02 13 6 0.00 0.07 -0.10 -0.02 0.01 -0.01 0.01 -0.03 0.05 14 6 0.01 -0.09 0.03 -0.03 0.01 0.00 0.01 0.08 -0.03 15 6 0.01 -0.08 0.05 -0.02 0.06 -0.01 0.02 0.09 -0.01 16 6 -0.01 0.08 0.04 -0.02 0.06 0.01 0.02 0.09 0.01 17 6 -0.01 0.08 0.03 -0.03 0.01 0.00 0.01 0.08 0.02 18 6 -0.01 -0.07 -0.08 -0.03 0.01 0.01 0.01 -0.04 -0.05 19 6 -0.02 -0.06 -0.10 -0.02 0.04 0.06 0.02 -0.04 -0.02 20 6 -0.03 -0.03 -0.07 -0.03 0.01 0.06 -0.01 0.00 0.10 21 6 -0.04 -0.02 0.05 -0.01 -0.01 0.08 -0.01 -0.01 0.07 22 6 -0.03 -0.04 0.09 -0.01 -0.05 0.08 -0.01 0.01 -0.02 23 6 -0.02 -0.03 0.06 0.00 -0.09 0.09 -0.01 -0.01 -0.01 24 6 0.00 0.02 0.01 -0.01 -0.12 0.06 -0.02 -0.06 0.02 25 6 0.00 0.05 -0.01 -0.02 -0.11 0.02 -0.04 -0.09 0.01 26 6 0.00 -0.04 -0.01 -0.02 -0.11 -0.01 -0.04 -0.08 0.00 27 6 0.00 -0.02 0.01 -0.01 -0.12 -0.05 -0.02 -0.04 0.00 28 6 0.02 0.03 0.06 0.00 -0.09 -0.08 -0.01 0.00 0.02 29 6 0.03 0.03 0.08 -0.02 -0.05 -0.08 -0.01 0.02 0.02 30 6 0.03 0.01 0.06 -0.02 -0.01 -0.09 0.00 -0.01 -0.08 31 6 0.02 0.00 0.06 0.00 0.02 -0.12 0.00 -0.01 -0.05 32 6 0.01 -0.01 0.03 0.00 0.06 -0.12 0.01 -0.04 0.03 33 6 0.02 -0.01 0.01 -0.01 0.07 -0.08 0.02 -0.07 0.05 34 6 0.01 -0.08 0.05 -0.01 0.09 -0.05 0.02 -0.04 0.02 35 6 0.01 -0.04 0.03 0.01 0.12 -0.02 0.02 -0.04 0.01 36 6 -0.01 0.05 0.03 0.01 0.12 0.02 0.01 -0.04 -0.01 37 6 -0.01 0.09 0.04 -0.01 0.10 0.04 0.02 -0.03 -0.01 38 6 -0.02 0.01 0.00 -0.01 0.08 0.07 0.02 -0.06 -0.05 39 6 -0.02 0.01 0.01 0.00 0.06 0.11 0.01 -0.04 -0.03 40 6 -0.02 0.00 0.04 0.00 0.02 0.11 0.00 -0.01 0.04 41 6 -0.02 -0.01 0.04 0.02 -0.02 0.10 0.00 0.00 0.03 42 6 -0.02 -0.02 0.05 0.02 -0.06 0.11 0.00 0.01 -0.01 43 6 -0.01 0.00 -0.01 0.03 -0.04 0.05 0.00 0.03 -0.03 44 6 0.00 0.01 -0.02 0.02 -0.04 0.03 -0.01 0.02 -0.01 45 6 0.00 0.01 0.00 0.01 -0.09 0.02 -0.02 -0.04 0.01 46 6 0.00 -0.01 0.00 0.01 -0.10 -0.02 -0.02 -0.03 0.00 47 6 0.00 -0.02 -0.02 0.03 -0.05 -0.03 0.00 0.03 0.01 48 6 0.01 0.00 -0.01 0.03 -0.05 -0.05 0.00 0.02 0.01 49 6 0.02 0.02 0.04 0.02 -0.06 -0.10 0.00 0.00 0.00 50 6 0.02 0.01 0.04 0.02 -0.02 -0.10 0.00 0.00 -0.03 51 6 0.01 0.00 -0.02 0.03 0.01 -0.06 0.00 0.01 0.01 52 6 0.01 0.01 -0.04 0.03 0.02 -0.05 0.00 0.00 0.03 53 6 0.01 -0.01 0.01 0.02 0.07 -0.08 0.01 -0.03 0.04 54 6 0.01 -0.03 0.01 0.02 0.09 -0.05 0.01 -0.01 0.01 55 6 0.00 -0.01 -0.01 0.03 0.05 -0.01 0.01 0.04 -0.01 56 6 0.00 0.00 -0.01 0.03 0.05 0.01 0.01 0.02 -0.01 57 6 -0.01 0.04 0.01 0.02 0.10 0.04 0.01 -0.03 -0.02 58 6 -0.01 0.02 0.01 0.02 0.08 0.08 0.01 -0.04 -0.03 59 6 -0.01 0.00 -0.01 0.03 0.02 0.05 0.00 0.00 -0.01 60 6 -0.01 0.00 -0.01 0.03 0.01 0.06 0.00 0.01 0.01 61 6 0.00 0.00 -0.03 0.03 0.00 0.01 0.00 0.02 0.01 62 6 0.00 0.01 -0.03 0.03 0.00 0.01 0.00 0.04 -0.03 63 6 0.01 0.00 -0.01 0.03 0.04 -0.05 0.01 0.04 -0.03 64 6 0.00 0.01 -0.02 0.03 0.03 -0.02 0.01 0.03 -0.01 65 6 0.00 0.01 -0.02 0.02 -0.01 0.00 0.00 0.04 -0.01 66 6 0.00 -0.02 -0.03 0.03 -0.01 0.00 0.00 0.06 0.01 67 6 0.00 -0.02 -0.02 0.03 0.04 0.02 0.01 0.03 0.01 68 6 -0.01 0.00 -0.01 0.03 0.04 0.04 0.01 0.02 0.00 69 6 0.00 -0.01 -0.03 0.03 0.00 -0.01 0.00 0.02 0.00 70 6 0.00 0.00 -0.04 0.03 0.00 -0.01 0.00 0.01 0.00 71 6 -0.01 0.00 -0.02 0.03 -0.01 0.04 0.00 0.01 0.01 72 6 -0.01 0.01 -0.03 0.03 -0.02 0.04 0.00 -0.01 0.03 73 6 0.00 0.02 -0.05 0.03 0.00 -0.01 0.00 0.01 0.02 74 6 0.00 0.00 -0.03 0.03 0.01 0.00 0.00 0.05 -0.01 75 6 0.00 -0.01 -0.01 0.03 -0.04 0.01 -0.01 0.03 0.00 76 6 0.00 0.00 -0.01 0.03 -0.04 0.00 -0.01 0.01 -0.01 77 6 0.00 0.00 -0.02 0.03 0.01 0.00 0.00 0.02 -0.01 78 6 0.00 -0.01 -0.02 0.03 0.00 0.01 0.00 0.00 -0.02 79 6 0.01 0.00 -0.02 0.03 -0.02 -0.04 0.00 0.00 -0.01 80 6 0.01 0.00 -0.01 0.03 -0.01 -0.04 0.00 0.01 0.01 81 6 0.02 -0.01 0.04 0.02 0.01 -0.10 0.01 0.00 0.02 82 6 0.02 -0.02 0.05 0.02 0.05 -0.10 0.01 0.01 -0.01 83 6 0.02 -0.04 0.06 0.01 0.09 -0.09 0.01 -0.01 -0.01 84 6 0.00 0.02 0.01 0.00 0.12 -0.06 0.01 -0.07 0.02 85 6 0.00 0.01 0.00 0.02 0.09 -0.02 0.01 -0.04 0.01 86 6 0.00 -0.01 0.00 0.02 0.10 0.01 0.02 -0.03 0.00 87 6 -0.01 -0.01 0.01 0.00 0.12 0.05 0.02 -0.04 0.00 88 6 -0.02 0.04 0.06 0.01 0.10 0.09 0.01 0.01 0.02 89 6 -0.02 0.02 0.05 0.03 0.06 0.09 0.01 0.00 0.00 90 6 -0.02 0.01 0.04 0.02 0.02 0.10 0.01 0.00 -0.03 91 6 -0.02 0.00 0.06 0.00 -0.02 0.12 0.00 -0.01 -0.05 92 6 -0.02 -0.01 0.03 0.00 -0.06 0.12 -0.02 -0.04 0.03 93 6 -0.01 -0.01 0.01 0.02 -0.07 0.08 -0.02 -0.04 0.04 94 6 -0.01 -0.03 0.02 0.02 -0.09 0.05 -0.02 -0.02 0.02 95 6 -0.01 -0.04 0.03 0.00 -0.12 0.02 -0.02 -0.05 0.01 96 6 0.01 0.05 0.03 -0.01 -0.12 -0.02 -0.02 -0.04 -0.01 97 6 0.02 0.04 0.02 0.02 -0.09 -0.04 -0.01 -0.04 -0.02 98 6 0.01 0.02 0.01 0.02 -0.08 -0.08 -0.01 -0.04 -0.03 99 6 0.02 0.00 0.01 0.00 -0.06 -0.11 -0.01 -0.04 -0.03 100 6 0.02 0.00 0.04 0.00 -0.02 -0.12 0.01 -0.01 0.04 101 6 0.03 -0.02 0.05 -0.02 0.01 -0.09 0.01 -0.01 0.06 102 6 0.03 -0.04 0.09 -0.01 0.04 -0.08 0.02 0.01 -0.03 103 6 0.02 0.01 0.02 -0.02 0.04 -0.03 0.01 0.08 -0.11 104 6 0.00 0.12 -0.05 -0.02 0.06 -0.02 0.03 0.01 -0.03 105 6 0.00 0.06 -0.01 -0.01 0.12 -0.02 0.03 -0.10 0.02 106 6 -0.01 -0.04 -0.01 -0.01 0.12 0.01 0.03 -0.09 0.00 107 6 -0.01 -0.12 -0.04 -0.03 0.07 0.02 0.04 0.01 0.03 108 6 -0.03 -0.01 0.02 -0.02 0.04 0.03 0.02 0.08 0.10 109 6 -0.03 0.04 0.09 -0.01 0.05 0.08 0.02 0.02 0.03 110 6 -0.03 0.02 0.06 -0.01 0.02 0.09 0.01 -0.01 -0.08 111 6 -0.02 0.02 -0.07 -0.02 -0.01 0.07 0.00 -0.01 -0.11 112 6 -0.01 0.05 -0.10 -0.02 -0.03 0.06 -0.03 -0.04 0.02 113 6 -0.02 -0.01 0.01 -0.02 -0.08 0.08 -0.03 -0.07 0.06 114 6 -0.02 -0.08 0.05 -0.02 -0.09 0.05 -0.03 -0.04 0.02 115 6 -0.02 -0.08 0.05 -0.03 -0.06 0.01 -0.02 0.09 -0.01 116 6 0.02 0.08 0.04 -0.03 -0.07 -0.01 -0.01 0.10 0.01 117 6 0.02 0.08 0.04 -0.02 -0.10 -0.05 -0.03 -0.02 -0.02 118 6 0.02 0.01 -0.01 -0.02 -0.08 -0.08 -0.02 -0.06 -0.05 119 6 0.02 -0.06 -0.11 -0.03 -0.04 -0.06 -0.02 -0.04 -0.03 120 6 0.03 -0.03 -0.07 -0.03 -0.01 -0.06 0.01 -0.01 0.10 121 6 0.02 0.00 -0.05 -0.03 0.00 -0.02 0.02 0.00 0.11 122 6 0.01 -0.01 0.02 -0.03 0.00 0.00 0.01 0.06 -0.10 123 6 0.00 0.12 -0.04 -0.03 0.00 0.00 0.01 0.03 -0.02 124 6 -0.01 -0.12 -0.03 -0.03 0.01 0.00 0.02 0.02 0.00 125 6 -0.02 0.01 0.02 -0.03 0.00 0.00 0.01 0.06 0.10 126 6 -0.01 0.00 -0.05 -0.03 0.00 0.02 0.01 -0.02 -0.11 127 6 0.00 0.07 -0.10 -0.02 -0.01 0.01 -0.02 -0.03 0.05 128 6 -0.02 -0.09 0.03 -0.03 -0.01 0.00 0.00 0.09 -0.03 129 6 0.01 0.08 0.03 -0.03 -0.01 0.00 0.00 0.08 0.03 130 6 0.00 -0.07 -0.08 -0.03 0.00 0.00 -0.01 -0.04 -0.05 131 1 0.02 -0.02 0.03 -0.02 -0.02 0.02 0.01 0.08 -0.17 132 1 0.02 0.02 -0.08 -0.02 0.01 0.00 0.02 -0.02 0.19 133 1 0.00 0.20 -0.05 -0.02 -0.06 0.02 0.02 0.06 -0.01 134 1 0.00 -0.21 -0.03 -0.02 -0.05 -0.01 0.03 0.03 -0.02 135 1 -0.03 0.04 0.04 -0.02 -0.02 -0.02 0.01 0.07 0.18 136 1 -0.02 -0.02 -0.07 -0.02 0.01 0.00 0.01 -0.05 -0.18 137 1 0.01 0.14 -0.14 -0.01 0.02 -0.04 -0.03 -0.05 0.08 138 1 -0.03 -0.14 0.06 -0.01 0.04 -0.02 0.00 0.13 -0.07 139 1 0.03 0.13 0.06 -0.01 0.04 0.01 0.00 0.12 0.06 140 1 0.00 -0.14 -0.11 -0.01 0.03 0.04 -0.03 -0.08 -0.09 141 1 -0.02 0.03 -0.08 -0.02 0.00 0.00 -0.02 -0.02 0.18 142 1 -0.02 -0.02 0.04 -0.01 0.02 -0.01 0.01 0.07 -0.17 143 1 0.02 0.20 -0.04 0.00 0.05 -0.02 -0.01 0.06 -0.01 144 1 -0.02 -0.21 -0.03 -0.01 0.05 0.01 -0.03 0.03 -0.02 145 1 0.03 0.03 0.03 -0.02 0.02 0.02 0.00 0.07 0.17 146 1 0.02 -0.02 -0.07 -0.02 -0.01 0.01 -0.01 -0.04 -0.17 147 1 0.01 0.14 -0.14 -0.01 -0.01 0.03 0.03 -0.05 0.08 148 1 0.01 -0.14 0.06 -0.02 -0.03 0.01 0.01 0.12 -0.07 149 1 -0.01 0.13 0.06 -0.02 -0.04 -0.01 0.01 0.12 0.06 150 1 -0.02 -0.14 -0.11 -0.02 -0.02 -0.03 0.02 -0.08 -0.09 151 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 152 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.01 153 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.04 0.01 154 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.04 -0.01 155 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 156 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.05 0.01 157 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 -0.06 0.01 158 1 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.04 0.09 -0.02 159 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.02 -0.01 160 1 0.01 -0.01 0.00 0.01 0.00 0.00 0.03 -0.09 0.02 161 6 0.00 0.01 -0.01 0.00 -0.01 0.00 -0.03 0.06 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 163 1 0.00 0.01 0.00 0.00 -0.02 0.01 -0.02 0.06 0.02 164 1 -0.01 0.02 -0.01 0.00 -0.01 0.00 -0.04 0.07 0.00 165 1 0.00 0.01 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 166 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.02 0.08 -0.02 49 50 51 A A A Frequencies -- 333.6537 343.7061 346.4811 Red. masses -- 8.5088 11.3232 8.2822 Frc consts -- 0.5581 0.7881 0.5858 %ModelSys -- 33.6171 9.8950 36.7193 %RealSys -- 66.3829 90.1050 63.2807 IR Inten -- 0.7168 0.4121 1.1630 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.04 2 6 -0.02 -0.02 0.03 -0.02 0.00 0.01 -0.02 -0.01 0.02 3 6 -0.02 -0.04 0.06 -0.01 0.04 -0.03 -0.01 0.00 0.00 4 6 -0.02 -0.04 0.03 -0.01 0.06 -0.02 0.02 0.00 0.00 5 6 -0.02 0.01 0.00 -0.02 0.01 0.00 0.03 0.03 -0.01 6 6 -0.03 -0.01 -0.01 -0.02 0.01 0.00 0.01 -0.04 -0.01 7 6 -0.02 -0.04 -0.03 -0.01 0.07 0.02 0.00 -0.04 0.00 8 6 -0.02 -0.05 -0.06 -0.01 0.04 0.03 0.00 -0.01 0.01 9 6 -0.01 -0.03 -0.03 -0.01 -0.01 -0.01 -0.01 -0.01 0.00 10 6 0.00 0.00 0.03 0.00 0.00 0.03 0.00 -0.01 -0.01 11 6 0.01 0.01 -0.02 0.00 0.00 0.07 0.01 0.00 -0.01 12 6 0.00 0.04 -0.06 -0.01 -0.02 0.05 0.00 0.01 -0.02 13 6 -0.01 0.02 -0.01 -0.01 0.00 0.00 0.00 0.02 -0.04 14 6 -0.01 -0.02 0.02 -0.02 -0.02 0.01 0.02 -0.03 0.00 15 6 -0.02 0.02 0.00 -0.02 -0.07 0.01 0.03 0.00 0.01 16 6 -0.02 0.02 0.00 -0.02 -0.08 -0.01 0.00 0.01 0.01 17 6 -0.02 -0.02 -0.02 -0.02 -0.02 -0.02 -0.01 0.01 0.01 18 6 -0.01 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.02 -0.02 19 6 -0.01 0.04 0.05 -0.01 -0.02 -0.05 -0.02 -0.01 -0.03 20 6 -0.01 0.01 0.01 0.00 -0.01 -0.07 -0.01 0.00 -0.02 21 6 0.00 0.00 0.04 0.00 0.02 -0.11 -0.02 0.00 0.03 22 6 -0.01 -0.02 0.06 -0.01 0.06 -0.10 -0.01 0.01 -0.01 23 6 0.00 -0.03 0.03 -0.01 0.09 -0.10 0.00 0.03 -0.04 24 6 0.00 -0.05 0.03 -0.01 0.10 -0.05 0.02 -0.05 0.02 25 6 -0.01 -0.05 0.01 0.00 0.12 -0.02 0.02 -0.05 0.02 26 6 -0.01 -0.03 0.00 0.00 0.13 0.02 0.01 -0.01 0.01 27 6 0.00 -0.01 -0.01 -0.01 0.13 0.06 0.00 0.05 0.03 28 6 0.01 -0.02 -0.03 -0.01 0.10 0.09 0.00 0.04 0.02 29 6 0.00 -0.03 -0.07 0.00 0.06 0.08 0.01 0.02 0.03 30 6 0.01 0.00 -0.06 0.00 0.02 0.10 0.01 0.00 0.00 31 6 0.01 0.01 -0.05 -0.01 -0.01 0.11 0.00 -0.01 -0.02 32 6 0.00 0.03 -0.05 -0.02 -0.05 0.11 0.00 -0.03 0.06 33 6 0.00 0.07 -0.07 -0.02 -0.07 0.08 0.00 -0.01 0.03 34 6 -0.01 0.07 -0.04 -0.02 -0.08 0.04 0.02 0.03 0.00 35 6 0.00 0.07 -0.01 -0.02 -0.09 0.02 0.02 0.08 -0.01 36 6 0.00 0.05 0.00 -0.02 -0.11 -0.02 0.00 0.01 -0.01 37 6 -0.01 0.07 0.04 -0.02 -0.10 -0.04 -0.01 0.01 0.00 38 6 -0.01 0.08 0.07 -0.01 -0.07 -0.06 -0.02 0.00 0.00 39 6 0.00 0.04 0.07 -0.02 -0.05 -0.09 -0.01 0.01 0.05 40 6 0.01 0.02 0.05 -0.01 -0.02 -0.10 -0.01 0.02 0.09 41 6 0.02 0.00 -0.01 -0.01 0.01 -0.08 -0.01 0.01 0.07 42 6 0.01 0.01 -0.03 -0.01 0.05 -0.10 0.00 0.05 -0.08 43 6 0.01 0.06 -0.09 -0.01 0.05 -0.08 0.01 0.05 -0.10 44 6 0.01 0.06 -0.04 -0.01 0.03 -0.03 0.02 -0.08 0.02 45 6 0.01 -0.01 0.01 -0.01 0.06 -0.01 0.02 -0.09 0.02 46 6 0.01 0.03 0.01 -0.01 0.09 0.02 0.01 0.04 0.02 47 6 0.01 0.10 0.05 -0.01 0.07 0.04 0.00 0.08 0.03 48 6 0.02 0.05 0.05 0.00 0.05 0.05 0.00 0.02 -0.02 49 6 0.02 0.00 0.01 -0.01 0.05 0.08 0.00 -0.01 -0.05 50 6 0.02 0.00 0.01 -0.01 0.01 0.07 0.00 -0.02 -0.11 51 6 0.01 -0.03 0.10 -0.01 -0.02 0.06 -0.01 -0.02 -0.08 52 6 0.00 -0.07 0.12 -0.01 -0.05 0.09 -0.01 -0.06 0.09 53 6 0.01 -0.01 0.02 -0.02 -0.07 0.09 0.00 -0.04 0.07 54 6 0.01 0.01 0.00 -0.02 -0.06 0.04 0.02 0.08 -0.02 55 6 0.00 -0.06 0.01 -0.01 -0.03 0.01 0.02 0.12 -0.04 56 6 0.00 -0.10 -0.02 -0.01 -0.06 -0.02 0.00 -0.03 -0.03 57 6 0.00 -0.02 -0.01 -0.02 -0.10 -0.04 -0.01 -0.06 -0.03 58 6 0.00 -0.01 0.00 -0.02 -0.07 -0.07 -0.02 -0.03 0.00 59 6 0.01 -0.06 -0.07 -0.01 -0.05 -0.05 -0.01 -0.01 0.04 60 6 0.01 -0.02 -0.06 -0.01 -0.01 -0.04 -0.01 0.01 0.11 61 6 0.01 0.01 -0.11 0.00 0.00 -0.03 -0.01 0.01 0.04 62 6 0.01 0.06 -0.14 0.00 0.03 -0.07 0.00 0.06 -0.12 63 6 -0.01 0.07 -0.09 0.01 0.05 -0.08 0.01 0.03 -0.10 64 6 -0.01 0.09 -0.05 0.01 0.04 -0.03 0.01 -0.13 0.04 65 6 -0.01 0.10 -0.02 -0.01 0.03 -0.01 0.02 -0.12 0.03 66 6 0.00 0.15 0.03 0.00 0.06 0.02 0.01 0.03 0.04 67 6 0.00 0.10 0.04 0.01 0.07 0.03 0.01 0.09 0.06 68 6 0.00 0.05 0.05 0.01 0.05 0.05 -0.01 0.04 0.01 69 6 0.01 0.03 0.08 0.00 0.01 0.03 -0.01 -0.02 -0.09 70 6 0.01 0.00 0.11 0.00 -0.01 0.03 -0.01 -0.03 -0.14 71 6 0.00 -0.03 0.10 0.01 -0.02 0.05 -0.01 -0.02 -0.04 72 6 -0.01 -0.07 0.12 0.01 -0.05 0.08 0.00 -0.06 0.12 73 6 -0.01 -0.11 0.13 0.00 -0.06 0.07 0.00 -0.05 0.09 74 6 -0.01 -0.09 0.06 0.00 -0.03 0.02 0.02 0.11 -0.03 75 6 -0.02 -0.08 0.01 0.00 -0.04 0.01 0.02 0.15 -0.04 76 6 -0.02 -0.11 -0.02 0.00 -0.07 -0.02 0.01 -0.02 -0.03 77 6 -0.01 -0.16 -0.07 0.00 -0.07 -0.03 0.00 -0.10 -0.06 78 6 0.00 -0.13 -0.10 0.00 -0.07 -0.05 -0.01 -0.06 -0.03 79 6 -0.01 -0.07 -0.08 0.01 -0.05 -0.06 0.00 0.00 0.04 80 6 0.00 -0.03 -0.06 0.01 -0.02 -0.04 -0.01 0.01 0.11 81 6 -0.01 0.00 -0.01 0.01 0.01 -0.08 -0.01 0.01 0.06 82 6 -0.01 0.01 -0.03 0.02 0.05 -0.10 0.01 0.05 -0.10 83 6 0.00 -0.03 0.03 0.02 0.09 -0.10 0.01 0.03 -0.05 84 6 -0.01 -0.05 0.03 0.02 0.10 -0.06 0.00 -0.07 0.03 85 6 -0.02 0.02 0.00 0.01 0.07 -0.02 -0.01 -0.13 0.05 86 6 -0.01 0.04 0.01 0.02 0.09 0.02 0.00 0.05 0.04 87 6 0.00 -0.01 -0.01 0.02 0.13 0.06 0.00 0.08 0.04 88 6 0.00 -0.01 -0.02 0.02 0.10 0.09 -0.01 0.03 0.01 89 6 -0.01 0.01 0.01 0.02 0.05 0.08 -0.02 0.00 -0.03 90 6 -0.01 0.00 0.01 0.01 0.01 0.07 -0.02 -0.01 -0.07 91 6 0.00 0.01 -0.04 0.01 -0.01 0.11 -0.02 -0.01 -0.01 92 6 -0.01 0.02 -0.04 0.01 -0.06 0.11 0.00 -0.04 0.08 93 6 -0.01 -0.02 0.03 0.01 -0.08 0.09 0.00 -0.03 0.09 94 6 -0.02 -0.01 0.01 0.01 -0.07 0.04 0.01 0.12 -0.03 95 6 -0.01 0.04 -0.01 0.00 -0.10 0.02 0.01 0.11 -0.02 96 6 0.00 0.04 0.01 0.01 -0.11 -0.02 0.01 0.00 -0.01 97 6 -0.01 -0.04 -0.01 0.01 -0.10 -0.04 0.01 -0.06 -0.03 98 6 0.00 -0.02 -0.01 0.01 -0.08 -0.07 0.00 -0.02 0.01 99 6 0.01 0.03 0.05 0.01 -0.06 -0.10 0.00 0.03 0.08 100 6 0.00 0.01 0.04 0.01 -0.02 -0.10 -0.01 0.03 0.11 101 6 0.02 0.00 0.03 0.01 0.01 -0.11 -0.01 0.02 0.04 102 6 0.01 -0.02 0.04 0.01 0.05 -0.10 0.01 0.03 -0.03 103 6 0.02 -0.04 0.04 0.01 0.04 -0.03 0.02 0.00 0.00 104 6 0.01 -0.04 0.02 0.01 0.06 -0.02 0.00 -0.01 0.00 105 6 0.00 -0.06 0.02 0.01 0.12 -0.02 -0.01 -0.03 0.01 106 6 0.01 -0.05 0.00 0.02 0.12 0.02 -0.01 0.03 0.01 107 6 0.02 -0.05 -0.02 0.02 0.06 0.02 0.00 -0.01 -0.01 108 6 0.03 -0.04 -0.03 0.02 0.04 0.04 -0.02 -0.02 -0.04 109 6 0.01 -0.01 -0.04 0.01 0.06 0.10 -0.03 -0.01 -0.04 110 6 0.00 0.00 -0.05 0.01 0.02 0.10 -0.03 -0.01 -0.05 111 6 0.00 0.01 -0.03 0.00 0.00 0.07 -0.03 0.00 -0.02 112 6 0.00 0.04 -0.05 0.01 -0.02 0.05 0.01 0.00 -0.01 113 6 0.00 0.06 -0.06 0.01 -0.07 0.08 0.01 -0.01 0.02 114 6 0.00 0.06 -0.03 0.00 -0.09 0.05 0.01 0.05 -0.02 115 6 0.00 0.03 0.00 0.00 -0.07 0.02 0.01 -0.01 -0.01 116 6 0.01 0.04 0.01 0.01 -0.07 -0.01 0.02 -0.02 -0.01 117 6 0.01 0.07 0.03 0.01 -0.09 -0.04 0.02 -0.03 -0.01 118 6 0.02 0.07 0.06 0.01 -0.07 -0.07 0.01 0.01 0.03 119 6 0.03 0.03 0.03 0.01 -0.03 -0.06 -0.01 0.01 0.01 120 6 0.03 0.01 0.00 0.01 -0.01 -0.08 -0.02 0.01 0.00 121 6 0.03 0.01 -0.02 0.01 0.01 -0.03 -0.01 -0.01 -0.03 122 6 0.03 -0.01 0.02 0.02 0.00 0.00 0.01 -0.03 0.02 123 6 0.01 0.01 -0.01 0.02 0.01 0.00 0.00 0.01 -0.01 124 6 0.02 -0.01 -0.01 0.02 0.00 0.00 0.00 -0.02 -0.01 125 6 0.03 -0.02 -0.01 0.02 -0.01 0.00 -0.03 -0.01 -0.02 126 6 0.01 -0.01 0.02 0.01 0.00 0.03 -0.04 0.00 0.01 127 6 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 0.01 -0.03 128 6 0.00 -0.01 0.01 0.01 -0.02 0.01 0.00 -0.04 0.01 129 6 0.01 -0.01 -0.01 0.01 -0.02 -0.01 0.02 0.00 -0.02 130 6 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.01 -0.02 131 1 0.02 0.00 0.03 0.03 -0.03 0.04 0.02 -0.05 0.05 132 1 0.02 0.01 -0.05 0.02 0.01 -0.01 -0.03 -0.02 -0.06 133 1 0.00 0.06 -0.03 0.02 -0.02 0.01 0.00 0.03 -0.01 134 1 0.02 0.02 -0.01 0.03 -0.04 -0.01 0.00 -0.04 0.00 135 1 0.03 -0.02 0.00 0.03 -0.04 -0.03 -0.04 -0.01 -0.01 136 1 0.00 -0.02 0.06 0.02 0.00 0.01 -0.04 0.01 0.04 137 1 -0.01 0.00 0.01 0.02 0.02 -0.03 0.02 0.02 -0.04 138 1 -0.01 -0.05 0.03 0.02 0.00 0.00 -0.01 -0.07 0.02 139 1 0.00 -0.06 -0.02 0.02 0.00 -0.01 0.03 0.02 -0.03 140 1 0.01 -0.05 -0.04 0.03 0.00 0.02 -0.01 0.03 -0.02 141 1 0.00 0.00 -0.08 -0.01 0.01 -0.01 -0.01 0.01 -0.06 142 1 -0.02 -0.01 0.03 -0.03 -0.03 0.04 -0.02 -0.02 0.05 143 1 -0.01 0.04 -0.02 -0.03 -0.03 0.01 0.04 0.08 -0.02 144 1 -0.02 0.02 0.00 -0.03 -0.04 -0.01 0.00 -0.05 -0.02 145 1 -0.01 -0.02 -0.02 -0.02 -0.03 -0.04 -0.01 -0.02 -0.02 146 1 0.02 0.00 0.09 -0.01 0.01 0.02 0.00 -0.03 -0.02 147 1 0.00 0.01 0.01 -0.02 0.02 -0.03 -0.01 0.04 -0.07 148 1 -0.01 -0.07 0.05 -0.02 0.00 0.01 0.03 -0.07 0.01 149 1 -0.01 -0.07 -0.04 -0.03 0.01 -0.02 -0.01 0.03 0.02 150 1 0.00 -0.01 -0.03 -0.02 0.02 0.02 -0.02 -0.05 -0.03 151 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 152 6 0.02 -0.06 0.02 0.01 -0.01 0.00 -0.03 0.06 0.00 153 6 0.03 -0.10 0.02 0.01 -0.03 0.01 -0.03 0.10 -0.02 154 6 -0.05 0.10 -0.02 -0.01 0.03 -0.01 0.04 -0.09 0.02 155 6 -0.02 0.02 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 156 6 0.04 -0.13 0.02 0.01 -0.04 0.01 -0.05 0.11 -0.01 157 1 0.06 -0.15 0.03 0.02 -0.04 0.01 -0.05 0.16 -0.03 158 1 -0.09 0.22 -0.05 -0.03 0.07 -0.02 0.08 -0.20 0.03 159 1 -0.03 0.04 -0.02 -0.01 0.00 0.00 0.01 -0.04 0.00 160 1 0.06 -0.23 0.04 0.02 -0.07 0.01 -0.09 0.20 -0.03 161 6 -0.07 0.13 0.00 -0.02 0.04 0.00 0.08 -0.16 -0.01 162 6 -0.03 0.03 -0.02 -0.01 0.00 -0.01 0.03 -0.04 0.05 163 1 -0.04 0.14 0.05 -0.01 0.05 0.03 0.04 -0.18 -0.08 164 1 -0.11 0.18 0.00 -0.04 0.06 0.00 0.16 -0.20 -0.01 165 1 -0.04 -0.02 -0.01 -0.02 -0.02 -0.01 0.08 -0.03 0.05 166 1 -0.06 0.19 -0.06 -0.02 0.07 -0.03 0.04 -0.12 0.10 52 53 54 A A A Frequencies -- 349.0339 351.0612 351.2157 Red. masses -- 9.0582 10.7185 9.0310 Frc consts -- 0.6502 0.7783 0.6563 %ModelSys -- 9.1239 25.8622 8.3800 %RealSys -- 90.8761 74.1378 91.6200 IR Inten -- 0.0934 0.4333 0.0077 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.03 -0.06 0.02 -0.01 -0.01 -0.03 0.05 -0.02 2 6 0.03 0.02 0.01 0.01 -0.02 0.01 -0.01 0.01 0.09 3 6 0.00 0.00 0.09 0.01 -0.01 0.01 0.03 -0.03 0.03 4 6 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0.01 0.01 0.00 -0.01 0.00 0.01 0.01 0.01 -0.01 163 1 0.00 0.01 0.00 0.00 0.00 -0.03 -0.01 0.01 0.02 164 1 -0.02 -0.01 0.00 0.03 0.00 -0.01 -0.04 0.00 0.00 165 1 0.02 0.02 -0.01 0.00 0.01 0.01 0.02 0.03 -0.01 166 1 0.01 0.00 0.01 -0.01 0.01 0.02 0.01 0.00 0.00 61 62 63 A A A Frequencies -- 382.5633 382.9108 384.1378 Red. masses -- 4.5518 4.5227 7.8089 Frc consts -- 0.3925 0.3907 0.6789 %ModelSys -- 0.6470 0.5016 31.9087 %RealSys -- 99.3530 99.4984 68.0913 IR Inten -- 0.0078 0.0072 0.5035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.12 -0.01 0.00 0.06 -0.01 -0.02 0.10 2 6 0.02 0.07 -0.10 0.01 0.03 -0.05 0.04 0.03 -0.11 3 6 0.02 0.05 -0.07 0.01 0.02 -0.04 0.03 -0.01 -0.05 4 6 -0.02 -0.07 0.03 -0.01 -0.04 0.01 0.00 -0.07 0.00 5 6 -0.03 -0.12 0.05 -0.01 -0.07 0.02 0.03 0.00 0.02 6 6 0.02 0.11 0.04 0.01 0.06 0.01 0.05 0.08 0.03 7 6 0.02 0.08 0.02 0.01 0.05 0.01 0.01 -0.05 0.02 8 6 -0.02 -0.05 -0.07 -0.01 -0.02 -0.04 0.00 -0.02 0.04 9 6 -0.02 -0.08 -0.11 -0.01 -0.04 -0.06 0.00 0.00 0.07 10 6 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-0.03 -0.02 0.19 142 1 0.04 0.11 -0.18 0.02 0.05 -0.09 0.07 0.09 -0.21 143 1 -0.05 -0.22 0.07 -0.02 -0.13 0.03 0.03 0.06 0.03 144 1 0.04 0.20 0.05 0.02 0.11 0.02 0.07 0.22 0.03 145 1 -0.05 -0.13 -0.20 -0.02 -0.07 -0.11 0.02 0.03 0.12 146 1 0.04 0.02 0.24 0.02 0.02 0.13 -0.03 -0.06 -0.10 147 1 -0.03 0.14 -0.19 -0.01 0.08 -0.10 0.01 -0.01 0.03 148 1 0.02 -0.22 0.09 0.01 -0.12 0.05 -0.02 0.05 -0.04 149 1 -0.02 0.22 0.07 -0.01 0.11 0.04 -0.02 0.09 0.08 150 1 0.03 -0.14 -0.17 0.01 -0.08 -0.09 -0.01 -0.10 -0.07 151 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 152 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.02 153 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 154 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.02 -0.02 155 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.02 156 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 157 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 158 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.02 -0.02 -0.02 159 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.02 160 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.00 0.00 161 6 0.00 0.00 0.01 -0.01 0.01 0.01 0.04 -0.01 -0.03 162 6 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 0.04 163 1 0.00 0.00 0.01 0.00 0.01 0.02 0.01 -0.03 -0.09 164 1 -0.01 0.00 0.01 -0.02 0.01 0.01 0.11 -0.03 -0.03 165 1 -0.01 0.00 -0.01 -0.01 0.00 -0.01 0.02 0.02 0.04 166 1 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.02 0.00 0.07 64 65 67 A A A Frequencies -- 390.6021 392.8781 400.9481 Red. masses -- 8.4435 7.9924 6.3097 Frc consts -- 0.7590 0.7268 0.5976 %ModelSys -- 11.3940 19.0293 11.0946 %RealSys -- 88.6060 80.9707 88.9054 IR Inten -- 1.2220 0.0129 0.5413 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.04 0.02 0.03 -0.07 -0.01 0.08 -0.02 0.04 2 6 -0.05 -0.04 0.00 0.01 -0.05 -0.05 0.07 -0.02 0.00 3 6 -0.02 -0.02 -0.07 -0.01 0.00 -0.04 0.05 -0.03 0.01 4 6 0.02 -0.08 -0.03 0.01 -0.02 -0.01 -0.03 -0.03 0.01 5 6 0.04 -0.03 -0.07 0.04 0.04 0.01 -0.06 0.01 -0.03 6 6 0.03 0.03 -0.07 0.05 0.01 0.01 -0.08 0.06 -0.02 7 6 0.01 0.05 -0.02 0.02 -0.04 0.02 -0.08 0.02 0.00 8 6 0.02 0.01 -0.03 0.00 -0.02 0.04 -0.02 0.01 0.01 9 6 0.05 0.02 0.03 0.01 -0.06 0.03 0.01 -0.01 0.06 10 6 0.04 0.01 0.02 0.01 -0.06 0.02 0.07 -0.05 -0.06 11 6 0.01 -0.03 -0.02 0.01 -0.05 -0.05 0.08 0.00 -0.08 12 6 -0.01 -0.06 0.02 -0.04 -0.05 0.01 0.06 0.03 -0.07 13 6 0.01 -0.08 -0.04 -0.07 -0.01 -0.03 0.04 0.06 -0.02 14 6 0.03 -0.03 -0.08 -0.06 0.00 -0.04 -0.03 -0.03 0.06 15 6 0.03 0.04 -0.07 -0.02 0.01 0.00 -0.05 -0.02 0.00 16 6 -0.01 -0.02 -0.06 -0.01 0.02 0.02 -0.09 -0.02 -0.01 17 6 -0.04 0.04 -0.03 -0.03 0.00 0.05 -0.09 -0.04 -0.06 18 6 -0.04 0.05 -0.01 -0.03 -0.02 0.05 -0.03 0.04 -0.01 19 6 -0.02 0.01 0.00 -0.01 -0.06 0.00 0.00 0.03 0.04 20 6 -0.02 -0.01 0.01 0.02 -0.05 0.07 0.07 0.00 0.05 21 6 -0.03 0.00 0.02 0.01 -0.01 0.08 0.07 -0.01 0.01 22 6 -0.01 0.01 -0.06 0.01 0.02 -0.03 0.05 -0.01 0.01 23 6 -0.01 -0.02 0.01 0.01 0.09 -0.09 0.03 0.01 0.00 24 6 0.00 -0.05 0.02 0.01 0.08 -0.05 -0.02 0.02 0.00 25 6 0.01 -0.07 0.00 0.01 -0.02 0.00 -0.04 -0.02 0.01 26 6 0.02 0.05 0.00 0.02 -0.03 0.01 -0.07 -0.01 0.01 27 6 0.02 0.10 0.05 0.02 0.08 0.05 -0.04 -0.01 -0.02 28 6 0.02 0.07 0.05 0.02 0.09 0.09 -0.01 -0.02 -0.03 29 6 0.01 -0.01 -0.03 0.02 0.03 0.05 0.00 0.00 -0.03 30 6 0.01 -0.02 -0.02 0.00 -0.02 -0.08 0.06 0.00 -0.01 31 6 0.01 -0.02 0.10 0.00 0.00 -0.08 0.05 -0.02 0.09 32 6 0.01 -0.05 0.11 -0.02 0.00 -0.03 0.03 -0.04 0.09 33 6 0.01 -0.04 0.04 -0.03 -0.04 0.03 0.04 -0.01 0.00 34 6 0.02 0.06 -0.04 -0.03 0.02 0.00 -0.03 0.02 -0.02 35 6 0.01 0.05 -0.02 -0.02 0.13 -0.02 -0.02 0.05 -0.01 36 6 -0.01 0.01 -0.01 -0.01 0.13 0.01 -0.04 0.05 0.00 37 6 -0.01 -0.05 -0.04 -0.01 0.03 0.01 -0.06 0.01 0.01 38 6 -0.02 0.01 0.02 0.00 -0.05 -0.03 -0.01 0.01 0.02 39 6 -0.02 0.07 0.13 0.00 -0.01 -0.01 0.00 -0.02 -0.03 40 6 -0.02 0.04 0.14 0.01 0.00 0.03 0.04 -0.02 -0.04 41 6 0.00 0.00 0.08 0.00 0.02 -0.04 0.03 0.00 -0.05 42 6 0.01 -0.02 0.07 0.00 0.03 -0.04 0.02 0.01 -0.03 43 6 0.01 -0.01 0.03 0.00 -0.04 0.06 0.01 0.02 0.00 44 6 0.00 0.06 -0.02 0.00 -0.02 0.03 -0.01 0.01 0.01 45 6 0.00 0.03 0.00 -0.01 0.07 -0.01 -0.02 0.03 -0.01 46 6 0.00 0.05 0.01 0.00 0.07 0.01 -0.03 0.00 -0.01 47 6 0.00 -0.06 -0.03 0.01 -0.01 -0.02 -0.02 -0.01 -0.01 48 6 -0.01 -0.01 0.00 0.01 -0.05 -0.06 -0.01 0.01 0.00 49 6 -0.01 0.04 0.08 0.01 0.03 0.03 0.00 0.00 0.01 50 6 -0.01 0.02 0.08 0.00 0.01 0.01 0.03 0.00 0.06 51 6 0.00 0.01 -0.03 0.00 0.00 0.08 0.02 0.01 -0.01 52 6 0.01 0.03 -0.07 0.00 0.01 0.01 0.02 0.01 -0.01 53 6 0.00 -0.02 0.02 0.00 0.03 -0.03 0.02 -0.03 0.05 54 6 0.00 -0.01 0.01 0.00 0.05 -0.03 -0.02 0.01 0.01 55 6 0.00 -0.05 0.01 -0.01 -0.07 0.01 -0.02 -0.02 0.00 56 6 0.01 0.03 0.01 -0.01 -0.09 -0.01 -0.03 0.00 0.00 57 6 0.01 0.05 0.03 0.01 0.04 0.01 -0.03 0.02 0.00 58 6 0.00 0.06 0.06 0.01 0.02 0.01 -0.01 -0.01 -0.02 59 6 -0.01 -0.02 -0.05 0.01 0.02 0.01 0.00 0.00 0.00 60 6 -0.01 -0.01 -0.06 0.00 0.01 -0.07 0.01 0.00 -0.01 61 6 0.00 -0.01 -0.08 0.00 0.00 -0.07 0.00 0.01 0.01 62 6 0.00 -0.02 0.01 0.00 -0.05 0.08 0.00 0.01 0.01 63 6 0.00 -0.01 0.02 0.00 -0.04 0.07 -0.01 0.01 0.00 64 6 0.00 0.03 -0.02 0.01 -0.01 0.03 0.01 0.00 0.01 65 6 0.00 0.06 -0.04 0.00 -0.04 0.01 0.00 -0.05 0.03 66 6 -0.01 -0.10 -0.05 0.00 -0.01 -0.02 0.00 -0.04 0.01 67 6 -0.02 -0.11 -0.04 0.01 0.03 -0.02 0.03 0.00 0.00 68 6 -0.01 -0.03 0.00 -0.01 -0.03 -0.06 0.02 0.01 0.00 69 6 -0.01 -0.01 -0.01 0.00 -0.06 -0.06 0.01 0.03 -0.01 70 6 -0.01 0.00 -0.04 0.00 0.00 0.10 0.00 0.02 -0.05 71 6 0.00 0.01 -0.05 0.01 0.00 0.09 -0.02 0.01 -0.01 72 6 -0.01 0.02 -0.06 0.00 0.01 0.00 -0.02 0.01 -0.02 73 6 0.00 0.03 -0.08 0.00 0.00 -0.01 0.00 0.01 -0.05 74 6 0.00 -0.07 0.01 0.00 -0.08 0.02 0.00 -0.03 -0.01 75 6 0.01 -0.04 0.01 0.00 -0.08 0.01 0.02 -0.02 0.00 76 6 0.00 0.02 0.01 0.00 -0.09 -0.01 0.02 0.00 0.00 77 6 0.00 0.03 -0.01 0.00 -0.09 -0.02 0.00 0.00 0.02 78 6 -0.01 -0.04 -0.07 0.00 0.02 0.03 0.00 0.01 0.04 79 6 0.00 -0.03 -0.06 0.00 0.03 0.01 0.00 0.00 0.01 80 6 0.01 -0.02 -0.05 0.00 0.01 -0.07 -0.02 0.00 -0.01 81 6 0.00 -0.01 0.10 0.00 0.02 -0.05 -0.03 0.00 -0.04 82 6 0.00 -0.02 0.05 0.00 0.03 -0.04 -0.02 0.01 -0.03 83 6 0.02 -0.02 0.00 -0.01 0.09 -0.08 -0.03 0.02 -0.01 84 6 0.00 -0.09 0.04 -0.01 0.10 -0.06 0.02 0.03 -0.01 85 6 -0.01 -0.06 0.02 0.02 0.12 -0.02 0.03 0.04 -0.01 86 6 -0.01 -0.02 0.01 0.01 0.13 0.01 0.04 0.01 -0.01 87 6 -0.01 0.11 0.06 -0.01 0.08 0.04 0.04 -0.02 -0.02 88 6 -0.01 0.09 0.08 -0.01 0.08 0.07 0.01 -0.02 -0.03 89 6 0.00 0.04 0.07 -0.01 0.03 0.02 0.01 0.00 0.01 90 6 0.00 0.01 0.04 0.00 0.02 0.02 -0.02 0.01 0.07 91 6 -0.01 -0.02 0.07 0.00 0.00 -0.06 -0.05 -0.02 0.10 92 6 -0.01 -0.06 0.13 0.01 0.01 -0.04 -0.04 -0.03 0.08 93 6 0.00 -0.04 0.05 0.00 0.04 -0.04 -0.02 -0.02 0.04 94 6 0.00 0.00 0.01 0.00 0.05 -0.03 0.01 0.01 0.01 95 6 0.00 0.07 -0.02 0.03 0.11 -0.01 0.03 0.05 -0.01 96 6 0.00 0.01 -0.01 0.02 0.13 0.01 0.05 0.05 0.00 97 6 -0.01 0.03 0.02 0.00 0.05 0.02 0.03 0.02 0.00 98 6 0.00 0.04 0.05 -0.01 0.04 0.02 0.01 -0.01 -0.02 99 6 0.02 0.07 0.14 0.00 -0.01 -0.01 0.00 -0.02 -0.03 100 6 0.03 0.04 0.16 -0.01 0.00 0.02 -0.04 -0.02 -0.04 101 6 0.03 0.01 0.02 -0.01 -0.02 0.07 -0.07 0.00 0.01 102 6 0.03 0.03 -0.07 -0.01 0.01 -0.03 -0.06 -0.01 0.01 103 6 0.04 -0.01 -0.06 0.00 -0.01 -0.04 -0.05 -0.02 0.02 104 6 -0.02 -0.05 -0.03 -0.01 -0.03 -0.01 0.02 -0.04 0.01 105 6 -0.01 -0.05 0.01 -0.02 -0.03 -0.01 0.03 -0.02 0.01 106 6 -0.01 0.09 0.01 -0.03 -0.06 0.00 0.06 -0.03 0.00 107 6 0.01 0.07 -0.03 -0.03 -0.06 0.02 0.08 0.01 0.01 108 6 -0.01 0.02 -0.05 -0.01 -0.02 0.05 0.02 0.01 0.02 109 6 -0.01 0.01 -0.03 -0.02 0.02 0.05 0.00 -0.01 -0.03 110 6 -0.02 -0.01 -0.03 0.00 -0.02 -0.07 -0.06 0.01 0.00 111 6 -0.01 -0.02 0.00 -0.01 -0.05 -0.06 -0.08 0.00 -0.08 112 6 0.01 -0.05 0.04 0.03 -0.06 0.00 -0.06 0.03 -0.07 113 6 0.00 -0.05 0.06 0.02 -0.03 0.02 -0.05 0.00 -0.01 114 6 0.00 0.07 -0.04 0.03 0.02 0.00 0.03 0.02 -0.03 115 6 -0.02 0.03 -0.07 0.02 0.02 0.00 0.05 -0.02 0.00 116 6 0.01 -0.05 -0.07 0.01 0.03 0.02 0.09 -0.03 -0.01 117 6 0.00 -0.06 -0.05 0.02 0.04 0.01 0.07 0.01 0.02 118 6 0.02 0.01 0.01 0.00 -0.05 -0.03 0.02 0.00 0.02 119 6 0.00 0.02 0.00 0.01 -0.07 0.01 0.01 0.02 0.04 120 6 0.01 0.00 -0.01 -0.02 -0.05 0.08 -0.07 0.01 0.05 121 6 0.04 -0.04 0.00 -0.03 -0.07 0.00 -0.08 -0.01 0.04 122 6 0.06 -0.06 0.02 -0.02 -0.05 -0.07 -0.07 -0.01 0.00 123 6 -0.01 -0.02 -0.08 -0.05 0.04 0.01 0.05 0.00 -0.02 124 6 0.00 0.01 -0.08 -0.06 0.03 0.02 0.08 0.06 -0.01 125 6 -0.05 0.02 0.00 -0.01 -0.06 0.05 -0.02 -0.01 0.07 126 6 -0.05 0.03 0.04 -0.02 -0.07 0.00 -0.07 -0.05 -0.06 127 6 -0.01 -0.07 -0.03 0.06 -0.02 -0.03 -0.04 0.07 -0.02 128 6 -0.03 -0.04 -0.07 0.06 0.00 -0.04 0.02 -0.03 0.06 129 6 0.03 0.03 -0.04 0.03 0.00 0.06 0.09 -0.05 -0.06 130 6 0.03 0.06 -0.02 0.04 -0.03 0.05 0.04 0.03 -0.01 131 1 0.07 -0.09 0.08 -0.02 -0.05 -0.12 -0.08 -0.01 0.00 132 1 0.03 -0.07 0.02 -0.04 -0.08 -0.02 -0.09 -0.02 0.06 133 1 -0.02 -0.04 -0.09 -0.04 0.13 0.02 0.03 0.04 -0.05 134 1 0.02 -0.03 -0.10 -0.06 0.11 0.02 0.09 0.14 -0.03 135 1 -0.04 0.02 0.04 -0.01 -0.06 0.07 0.00 -0.02 0.14 136 1 -0.04 0.06 0.11 -0.02 -0.08 0.01 -0.10 -0.10 -0.09 137 1 0.01 -0.10 -0.06 0.06 0.00 -0.05 -0.06 0.12 0.00 138 1 -0.05 -0.06 -0.07 0.05 0.02 -0.08 0.04 -0.06 0.13 139 1 0.04 0.08 -0.02 0.02 0.01 0.10 0.09 -0.10 -0.12 140 1 0.03 0.11 0.01 0.04 -0.01 0.06 0.02 0.05 -0.05 141 1 -0.05 -0.07 0.06 0.04 -0.08 -0.05 0.08 -0.04 0.06 142 1 -0.05 -0.06 0.05 0.00 -0.06 -0.10 0.06 -0.02 0.00 143 1 0.05 -0.02 -0.08 0.04 0.10 0.02 -0.03 0.05 -0.06 144 1 0.02 0.05 -0.09 0.05 0.06 0.01 -0.08 0.14 -0.04 145 1 0.05 0.04 0.09 0.00 -0.07 0.04 0.00 -0.03 0.14 146 1 0.04 0.04 0.07 0.02 -0.07 0.05 0.09 -0.11 -0.08 147 1 -0.01 -0.11 -0.04 -0.07 0.02 -0.06 0.07 0.11 0.00 148 1 0.05 -0.04 -0.09 -0.05 0.01 -0.07 -0.05 -0.06 0.13 149 1 -0.04 0.08 0.01 -0.02 0.01 0.08 -0.10 -0.09 -0.13 150 1 -0.03 0.09 0.00 -0.03 0.01 0.07 0.00 0.06 -0.05 151 6 0.01 0.02 -0.01 -0.01 -0.03 -0.02 0.03 -0.01 0.04 152 6 0.02 -0.01 -0.01 -0.03 -0.01 -0.01 0.02 0.01 0.02 153 6 0.01 -0.02 0.01 -0.03 0.00 -0.02 0.02 0.04 0.01 154 6 -0.01 0.03 0.00 -0.01 -0.02 0.01 0.02 -0.02 -0.01 155 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 156 6 0.02 -0.02 -0.01 0.00 0.01 0.00 -0.01 0.02 -0.01 157 1 0.02 -0.05 0.01 -0.05 0.01 -0.02 0.03 0.08 0.01 158 1 -0.02 0.06 -0.01 -0.01 -0.05 0.03 0.04 -0.04 -0.03 159 1 0.01 0.00 0.01 -0.01 0.02 0.01 -0.01 0.01 -0.03 160 1 0.04 -0.05 0.00 0.00 0.04 0.00 -0.06 0.05 -0.02 161 6 -0.05 0.07 0.05 0.04 -0.04 -0.08 0.01 -0.02 0.09 162 6 -0.02 0.00 -0.07 0.05 0.02 0.09 -0.06 -0.04 -0.09 163 1 -0.01 0.08 0.14 0.01 -0.03 -0.17 0.03 -0.04 0.14 164 1 -0.16 0.13 0.05 0.15 -0.11 -0.08 -0.05 0.00 0.09 165 1 -0.09 -0.01 -0.06 0.16 0.09 0.07 -0.21 -0.06 -0.08 166 1 0.00 -0.01 -0.11 0.02 -0.06 0.22 0.00 -0.06 -0.22 68 69 70 A A A Frequencies -- 402.3078 406.1882 414.2714 Red. masses -- 5.1698 7.3478 8.6383 Frc consts -- 0.4930 0.7143 0.8735 %ModelSys -- 22.5908 18.0457 20.6603 %RealSys -- 77.4092 81.9543 79.3397 IR Inten -- 0.1631 0.9788 1.8662 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.03 -0.05 0.02 -0.03 0.04 -0.01 0.06 2 6 -0.05 0.00 -0.07 -0.03 0.01 -0.01 0.04 0.00 -0.02 3 6 -0.06 0.03 -0.03 -0.02 -0.06 0.06 0.04 0.01 -0.03 4 6 -0.06 0.05 -0.02 0.02 -0.08 0.04 0.03 -0.02 0.00 5 6 -0.04 0.07 0.03 0.03 0.00 -0.01 0.01 -0.02 -0.05 6 6 0.01 -0.05 0.04 0.03 0.00 -0.02 -0.02 0.03 -0.04 7 6 0.03 -0.05 -0.01 0.01 -0.07 -0.04 -0.04 0.02 0.02 8 6 0.07 -0.04 -0.03 -0.02 -0.06 -0.07 -0.06 0.01 0.02 9 6 0.07 -0.01 -0.05 -0.02 0.02 0.01 -0.06 -0.02 0.03 10 6 0.04 0.02 0.01 -0.04 0.03 0.04 -0.06 -0.02 0.02 11 6 0.01 0.00 0.01 -0.05 0.01 -0.06 -0.05 -0.02 0.01 12 6 -0.06 0.00 0.01 -0.02 0.02 -0.05 -0.06 -0.03 0.02 13 6 -0.07 -0.01 0.02 -0.01 -0.05 0.02 -0.06 -0.08 -0.01 14 6 -0.07 -0.02 0.01 0.02 0.01 -0.02 -0.03 0.00 -0.08 15 6 -0.05 0.00 0.00 0.03 0.10 -0.03 0.00 0.01 -0.02 16 6 0.02 0.00 0.00 0.03 0.10 0.01 0.03 -0.02 -0.02 17 6 0.04 0.00 -0.02 0.02 0.02 0.01 0.05 0.02 -0.05 18 6 0.08 0.04 0.02 -0.01 -0.04 -0.02 0.07 0.07 0.00 19 6 0.07 0.01 0.04 -0.02 0.03 0.06 0.08 0.02 0.01 20 6 0.03 0.00 0.05 -0.05 0.02 0.06 0.05 0.00 -0.01 21 6 0.01 0.01 0.00 -0.03 -0.01 0.05 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-0.06 -0.02 0.00 -0.03 -0.02 -0.04 -0.07 41 6 0.01 -0.01 -0.04 -0.02 0.02 -0.07 -0.06 0.00 -0.01 42 6 -0.02 -0.02 0.01 -0.01 0.04 -0.07 -0.06 0.01 0.02 43 6 -0.02 0.00 0.00 -0.01 0.01 0.00 -0.07 0.06 -0.03 44 6 -0.02 0.00 0.00 0.00 0.02 -0.01 -0.02 0.07 -0.02 45 6 -0.02 -0.02 0.01 0.01 0.09 -0.01 0.00 0.06 0.01 46 6 0.01 0.03 0.01 0.02 0.08 0.01 0.03 -0.04 0.01 47 6 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.06 -0.06 -0.03 48 6 0.02 0.00 0.00 0.00 -0.01 -0.01 0.09 -0.05 -0.04 49 6 0.03 0.02 0.02 0.00 0.04 0.06 0.07 -0.02 -0.05 50 6 0.01 0.00 -0.01 -0.01 0.02 0.07 0.07 0.01 -0.03 51 6 0.00 -0.01 0.00 -0.01 0.01 0.00 0.09 0.03 0.00 52 6 -0.01 0.00 0.00 -0.01 0.01 0.01 0.06 0.04 -0.01 53 6 -0.02 0.01 -0.01 -0.01 -0.05 0.05 0.03 0.09 0.00 54 6 -0.02 0.03 -0.01 0.00 -0.09 0.05 0.01 0.03 0.07 55 6 -0.01 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.05 56 6 0.00 -0.02 0.00 0.00 0.01 0.00 -0.03 -0.01 0.05 57 6 0.01 -0.01 0.00 0.00 -0.09 -0.04 -0.03 -0.02 0.06 58 6 0.02 -0.02 -0.02 -0.01 -0.05 -0.04 -0.05 -0.06 0.01 59 6 0.02 0.00 0.02 -0.02 0.00 -0.02 -0.08 -0.04 -0.04 60 6 0.01 0.00 0.01 -0.02 0.01 0.00 -0.09 -0.02 -0.02 61 6 0.00 0.01 0.02 -0.01 -0.01 0.08 -0.11 0.02 -0.01 62 6 0.00 0.02 0.00 -0.01 -0.03 0.09 -0.10 0.03 -0.03 63 6 0.02 0.00 -0.01 0.01 0.00 0.01 -0.07 -0.02 0.00 64 6 0.02 0.00 0.00 0.01 0.01 0.00 -0.03 -0.06 0.02 65 6 0.00 -0.01 -0.01 0.01 -0.07 0.01 0.00 -0.02 0.00 66 6 0.00 -0.03 -0.02 0.01 -0.07 -0.02 0.05 0.01 0.00 67 6 -0.01 -0.02 -0.01 0.02 0.02 0.00 0.07 0.09 0.03 68 6 -0.02 0.00 0.00 0.02 0.01 -0.01 0.10 0.05 0.03 69 6 0.00 -0.02 -0.01 0.01 -0.03 -0.08 0.12 0.00 0.00 70 6 0.00 -0.01 0.01 0.01 -0.01 -0.07 0.12 0.00 0.01 71 6 0.00 -0.01 0.00 0.02 0.01 0.00 0.09 -0.04 0.03 72 6 0.01 0.00 0.00 0.02 0.00 0.00 0.06 -0.05 0.02 73 6 0.00 0.01 0.00 0.00 0.04 -0.02 0.05 -0.01 0.02 74 6 0.00 0.03 -0.01 0.00 0.06 -0.02 0.01 -0.02 0.01 75 6 0.01 0.02 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.05 76 6 0.00 -0.02 0.00 -0.01 0.02 0.00 -0.04 0.02 -0.05 77 6 0.00 -0.03 0.01 0.00 0.08 0.02 -0.06 -0.02 -0.02 78 6 0.00 0.00 0.03 0.00 0.04 0.01 -0.08 -0.02 -0.03 79 6 -0.02 0.01 0.02 0.02 0.00 -0.01 -0.09 0.04 0.01 80 6 -0.01 0.00 0.01 0.02 0.01 0.01 -0.10 0.04 0.03 81 6 -0.01 -0.01 -0.03 0.02 0.01 -0.06 -0.07 0.00 0.07 82 6 0.02 -0.02 0.01 0.01 0.03 -0.07 -0.06 -0.03 0.04 83 6 0.03 -0.04 0.04 0.00 0.03 -0.04 -0.02 -0.05 0.01 84 6 0.03 -0.06 0.03 -0.02 0.05 -0.04 -0.01 -0.04 -0.03 85 6 0.02 -0.04 0.01 0.01 0.10 -0.02 -0.01 -0.04 -0.01 86 6 -0.01 0.01 0.01 0.01 0.11 0.01 0.03 0.06 -0.01 87 6 -0.01 0.05 0.02 -0.02 0.05 0.03 0.02 0.03 -0.02 88 6 -0.04 0.05 0.03 0.00 0.03 0.03 0.02 0.02 -0.01 89 6 -0.03 0.02 0.02 0.02 0.04 0.07 0.06 0.01 0.03 90 6 -0.01 0.00 -0.02 0.02 0.02 0.08 0.06 -0.02 0.04 91 6 -0.01 0.00 -0.03 0.01 -0.01 0.06 0.02 -0.06 0.07 92 6 0.03 0.00 -0.02 0.00 -0.01 0.03 0.00 -0.07 0.02 93 6 0.02 0.01 -0.01 0.00 -0.05 0.04 0.02 -0.07 -0.03 94 6 0.02 0.02 -0.01 -0.01 -0.09 0.04 0.00 -0.03 -0.07 95 6 0.03 0.03 0.00 -0.03 -0.10 0.01 0.00 -0.02 -0.08 96 6 -0.01 0.01 0.01 -0.03 -0.10 -0.01 0.00 0.04 -0.08 97 6 -0.01 -0.01 -0.01 -0.01 -0.08 -0.03 -0.03 0.07 -0.04 98 6 -0.03 -0.02 -0.02 0.01 -0.04 -0.03 -0.04 0.10 0.01 99 6 -0.05 -0.02 -0.05 0.00 0.00 -0.01 0.00 0.07 0.05 100 6 -0.02 -0.01 -0.05 0.01 0.00 -0.03 -0.01 0.04 0.08 101 6 -0.01 0.01 0.00 0.03 -0.02 0.05 0.03 -0.02 0.04 102 6 0.05 0.00 0.01 0.00 -0.04 0.05 0.02 -0.03 0.02 103 6 0.07 0.03 -0.03 0.00 -0.07 0.07 0.04 -0.01 -0.02 104 6 0.07 0.05 -0.02 -0.04 -0.08 0.04 0.02 0.01 -0.03 105 6 0.04 -0.01 -0.01 -0.04 -0.05 0.01 0.00 0.01 -0.06 106 6 -0.01 0.01 -0.01 -0.04 -0.05 -0.01 -0.01 0.01 -0.06 107 6 -0.04 -0.04 -0.01 -0.03 -0.08 -0.04 -0.05 0.01 -0.01 108 6 -0.08 -0.03 -0.03 0.00 -0.07 -0.06 -0.07 0.03 0.00 109 6 -0.06 0.00 0.01 0.00 -0.04 -0.05 -0.03 0.01 0.04 110 6 -0.03 0.00 -0.01 0.02 -0.02 -0.04 -0.03 0.00 0.09 111 6 -0.01 0.00 0.01 0.05 0.00 -0.06 -0.05 0.01 0.04 112 6 0.06 -0.01 0.01 0.02 0.02 -0.06 -0.06 0.01 0.00 113 6 0.06 0.00 0.00 0.00 0.05 -0.05 -0.03 -0.05 -0.01 114 6 0.05 0.01 0.00 -0.03 0.04 -0.02 -0.02 -0.06 -0.03 115 6 0.05 -0.01 0.00 -0.02 0.11 -0.02 0.00 -0.03 0.01 116 6 -0.02 -0.01 0.00 -0.01 0.11 0.01 0.03 0.00 0.00 117 6 -0.03 0.00 0.01 -0.02 0.04 0.02 0.03 0.04 -0.03 118 6 -0.06 0.00 0.00 0.01 0.05 0.04 0.04 0.04 -0.01 119 6 -0.07 0.02 0.04 0.03 0.03 0.05 0.07 -0.03 -0.02 120 6 -0.03 0.01 0.04 0.05 0.01 0.06 0.06 -0.01 0.00 121 6 -0.01 -0.04 0.03 0.05 0.03 -0.04 0.07 -0.01 -0.01 122 6 0.05 -0.01 -0.07 0.02 0.02 -0.01 0.06 -0.01 -0.01 123 6 0.05 0.06 0.03 -0.04 0.00 0.00 0.00 0.00 0.02 124 6 -0.01 -0.05 0.04 -0.04 0.01 -0.01 -0.04 0.00 0.02 125 6 -0.07 -0.01 -0.06 0.02 0.02 0.01 -0.07 0.03 -0.02 126 6 -0.04 0.02 0.01 0.05 0.03 0.03 -0.06 0.03 -0.03 127 6 0.07 -0.02 0.02 0.00 -0.04 0.01 -0.05 0.05 0.01 128 6 0.07 -0.03 0.01 -0.02 0.01 -0.02 -0.02 0.02 0.04 129 6 -0.04 0.00 -0.02 -0.01 0.01 0.02 0.05 -0.01 0.04 130 6 -0.07 0.05 0.02 0.01 -0.05 -0.02 0.07 -0.05 0.01 131 1 0.07 -0.03 -0.14 -0.01 0.08 -0.07 0.05 0.00 0.01 132 1 -0.03 -0.08 0.04 0.04 0.05 -0.13 0.07 -0.02 -0.01 133 1 0.08 0.12 0.07 -0.06 0.07 -0.02 0.02 -0.02 0.06 134 1 -0.03 -0.10 0.08 -0.06 0.08 0.01 -0.05 0.00 0.05 135 1 -0.08 0.00 -0.12 -0.01 0.09 0.08 -0.07 0.02 -0.04 136 1 -0.03 0.05 0.01 0.04 0.05 0.12 -0.04 0.05 -0.07 137 1 0.07 -0.04 0.04 -0.01 -0.12 0.08 -0.06 0.09 0.01 138 1 0.06 -0.05 0.03 -0.05 -0.05 -0.02 0.00 0.04 0.07 139 1 -0.03 0.01 -0.04 -0.04 -0.05 0.03 0.04 0.00 0.08 140 1 -0.08 0.10 0.03 0.00 -0.14 -0.08 0.08 -0.07 0.01 141 1 0.02 -0.09 0.05 -0.03 0.04 -0.13 0.03 -0.02 0.12 142 1 -0.06 -0.02 -0.14 0.01 0.07 -0.08 0.04 0.00 -0.02 143 1 -0.06 0.13 0.07 0.06 0.07 -0.04 0.03 -0.02 -0.07 144 1 0.03 -0.08 0.08 0.04 0.05 -0.01 -0.03 0.05 -0.08 145 1 0.08 -0.01 -0.10 0.01 0.08 0.08 -0.06 -0.02 0.01 146 1 0.03 0.04 0.01 -0.03 0.06 0.14 -0.06 -0.04 0.02 147 1 -0.07 -0.03 0.04 -0.01 -0.14 0.08 -0.07 -0.13 0.00 148 1 -0.07 -0.05 0.03 0.04 -0.05 -0.03 -0.02 0.02 -0.13 149 1 0.03 0.01 -0.04 0.04 -0.04 0.02 0.04 0.02 -0.08 150 1 0.09 0.08 0.03 0.00 -0.12 -0.08 0.08 0.11 0.00 151 6 0.03 0.01 0.04 0.03 -0.03 0.04 0.01 -0.01 0.06 152 6 0.04 0.01 0.02 0.01 0.01 0.03 -0.01 0.01 0.06 153 6 0.04 0.02 0.03 0.01 0.05 0.01 0.01 0.02 0.01 154 6 0.02 0.01 -0.01 0.02 -0.04 -0.02 0.00 -0.03 -0.04 155 6 0.01 -0.01 -0.02 0.00 0.00 -0.03 -0.02 -0.01 -0.04 156 6 0.00 0.00 -0.01 -0.02 0.03 -0.01 -0.03 0.00 0.01 157 1 0.06 0.05 0.02 0.03 0.10 0.00 0.07 0.05 0.00 158 1 0.03 0.02 -0.04 0.04 -0.07 -0.03 0.02 -0.05 -0.06 159 1 0.00 -0.01 -0.02 -0.02 0.02 -0.04 -0.04 0.01 -0.07 160 1 -0.03 0.00 -0.01 -0.08 0.08 -0.02 -0.10 0.00 0.01 161 6 -0.04 0.04 0.13 0.04 -0.03 0.07 0.07 0.00 -0.03 162 6 -0.07 -0.05 -0.14 -0.06 -0.04 -0.07 -0.05 -0.02 0.01 163 1 0.01 0.00 0.26 0.04 -0.06 0.08 0.02 -0.01 -0.15 164 1 -0.18 0.11 0.13 0.03 -0.03 0.07 0.21 -0.04 -0.03 165 1 -0.28 -0.11 -0.12 -0.20 -0.02 -0.06 -0.14 -0.03 0.02 166 1 -0.01 -0.02 -0.34 0.01 -0.12 -0.18 -0.01 -0.06 -0.07 71 72 73 A A A Frequencies -- 415.6027 416.6497 418.8755 Red. masses -- 7.0527 8.9011 6.4737 Frc consts -- 0.7177 0.9104 0.6692 %ModelSys -- 26.1951 24.1565 26.5508 %RealSys -- 73.8049 75.8435 73.4492 IR Inten -- 4.0410 3.9763 10.1812 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.01 -0.05 0.05 0.06 -0.03 -0.02 -0.05 0.03 2 6 0.05 -0.02 0.01 0.07 0.03 0.06 -0.01 -0.04 -0.03 3 6 0.02 0.04 0.02 0.07 0.00 0.04 0.00 -0.02 -0.04 4 6 -0.02 0.04 0.04 0.07 0.01 0.02 0.02 -0.03 -0.04 5 6 -0.03 0.00 0.07 0.06 -0.01 0.02 0.02 -0.05 -0.06 6 6 -0.02 0.00 0.07 0.05 -0.03 0.01 0.03 0.04 -0.06 7 6 -0.02 -0.04 0.02 0.04 -0.02 0.01 0.02 0.04 -0.02 8 6 -0.04 -0.05 -0.02 0.02 -0.03 -0.02 0.04 0.03 -0.02 9 6 -0.06 0.02 0.00 0.00 0.01 -0.04 0.03 0.07 -0.04 10 6 -0.07 0.02 -0.03 -0.02 0.03 0.01 0.00 0.08 0.00 11 6 -0.04 0.04 -0.05 -0.03 0.01 -0.01 -0.02 0.02 0.06 12 6 0.01 0.08 -0.03 -0.05 0.02 -0.02 0.00 0.01 0.01 13 6 0.01 0.09 0.02 -0.06 0.03 0.01 -0.01 0.02 0.05 14 6 0.01 0.03 0.08 -0.07 -0.02 0.04 -0.03 0.03 0.03 15 6 0.01 0.03 0.07 -0.06 0.01 0.01 -0.04 -0.03 0.01 16 6 0.02 -0.01 0.07 -0.07 -0.01 0.01 -0.02 0.00 0.00 17 6 0.03 -0.04 0.08 -0.05 -0.01 -0.05 -0.03 -0.01 0.02 18 6 0.02 -0.09 0.04 -0.02 0.02 -0.03 -0.03 0.00 0.02 19 6 0.00 -0.07 -0.03 -0.01 0.01 0.01 -0.02 -0.02 0.00 20 6 0.05 -0.03 -0.02 0.02 0.01 -0.02 0.00 -0.02 0.01 21 6 0.03 0.04 -0.02 0.02 -0.03 -0.01 0.00 -0.01 0.00 22 6 0.03 0.09 -0.05 0.03 -0.01 -0.04 0.01 -0.01 0.00 23 6 0.03 0.12 -0.05 -0.01 0.05 -0.10 -0.01 0.02 0.04 24 6 0.01 0.06 0.02 -0.02 0.04 -0.06 0.00 0.04 0.03 25 6 0.00 0.03 0.03 0.04 0.03 0.01 0.00 0.03 -0.01 26 6 -0.01 -0.06 0.02 0.03 0.03 0.03 0.01 0.01 0.00 27 6 -0.01 -0.08 0.01 -0.01 0.03 0.06 -0.02 -0.03 0.05 28 6 -0.02 -0.10 -0.04 -0.01 0.00 0.06 -0.01 -0.06 0.03 29 6 -0.03 -0.08 -0.08 0.00 -0.04 0.01 0.00 -0.03 0.03 30 6 -0.02 -0.03 -0.07 0.00 -0.04 -0.03 -0.01 -0.03 0.07 31 6 0.00 0.00 -0.05 0.01 -0.04 -0.06 -0.01 -0.06 0.01 32 6 0.02 0.01 -0.02 0.02 -0.03 -0.03 0.00 -0.03 -0.08 33 6 0.02 0.07 -0.01 -0.03 0.02 -0.02 -0.01 -0.01 -0.05 34 6 0.02 0.06 0.02 -0.03 0.06 -0.03 -0.02 -0.06 -0.02 35 6 0.00 0.01 0.00 0.02 0.10 0.01 0.00 -0.04 -0.04 36 6 -0.01 -0.04 0.00 0.01 0.05 0.04 0.01 0.06 -0.03 37 6 0.00 -0.05 0.00 -0.03 0.00 0.05 -0.01 0.04 0.00 38 6 0.00 -0.07 -0.05 -0.02 -0.02 0.04 -0.01 0.01 -0.01 39 6 -0.02 -0.01 -0.08 0.00 -0.07 0.03 0.00 0.02 -0.02 40 6 0.00 0.02 -0.07 -0.01 -0.08 0.01 0.00 0.03 0.00 41 6 -0.01 0.05 -0.06 -0.03 -0.05 -0.04 0.00 0.04 0.04 42 6 0.01 0.06 -0.02 -0.05 -0.01 -0.10 -0.01 0.04 0.03 43 6 0.02 -0.04 0.09 -0.09 0.01 -0.04 -0.02 0.06 -0.02 44 6 0.01 -0.06 0.08 -0.10 0.05 -0.05 -0.03 0.02 0.03 45 6 0.01 -0.04 0.08 -0.06 0.05 -0.02 -0.01 0.04 0.06 46 6 0.01 -0.01 0.07 -0.06 0.03 0.02 -0.02 0.03 0.07 47 6 0.03 0.03 0.06 -0.08 0.00 0.03 -0.03 0.04 0.07 48 6 0.02 0.02 0.06 -0.04 0.01 0.05 -0.03 -0.01 0.05 49 6 0.01 -0.03 0.00 -0.02 -0.02 0.05 -0.01 -0.06 0.05 50 6 0.01 -0.02 -0.03 0.01 -0.05 -0.04 0.00 -0.07 0.03 51 6 0.02 -0.01 -0.01 0.04 -0.02 -0.05 0.01 -0.05 0.00 52 6 0.02 -0.01 -0.01 0.08 -0.01 -0.04 0.02 -0.04 -0.02 53 6 0.02 -0.01 0.00 0.06 0.00 -0.02 0.02 -0.03 -0.07 54 6 0.00 -0.02 0.00 0.07 0.06 -0.02 0.03 -0.03 -0.06 55 6 -0.01 -0.02 0.00 0.10 0.05 0.01 0.05 0.01 -0.04 56 6 -0.04 0.00 -0.01 0.08 0.05 0.03 0.04 0.03 -0.03 57 6 -0.03 -0.03 -0.03 0.05 0.00 0.06 0.03 0.08 -0.02 58 6 -0.04 0.00 -0.04 0.02 -0.06 0.03 0.02 0.05 -0.02 59 6 -0.05 0.04 0.01 0.02 -0.04 0.03 0.03 0.01 -0.03 60 6 -0.03 0.02 -0.02 -0.03 -0.05 0.00 0.01 0.03 0.02 61 6 0.00 -0.01 0.00 -0.05 -0.02 0.00 0.00 0.02 0.00 62 6 0.02 -0.03 0.03 -0.09 -0.04 0.05 -0.02 0.05 -0.06 63 6 0.02 0.00 -0.06 -0.09 -0.04 0.08 -0.02 -0.01 -0.04 64 6 0.02 0.05 -0.08 -0.11 -0.05 0.05 -0.03 -0.03 -0.03 65 6 0.01 0.03 0.00 -0.11 0.05 -0.01 -0.03 -0.05 0.02 66 6 0.02 -0.01 0.00 -0.10 -0.01 0.00 -0.04 0.02 0.01 67 6 0.02 -0.07 -0.06 -0.09 -0.04 -0.03 -0.02 0.03 -0.05 68 6 0.01 -0.03 -0.04 -0.04 -0.01 -0.03 -0.02 0.02 -0.07 69 6 0.02 0.00 0.01 -0.03 0.00 0.01 -0.01 -0.01 -0.03 70 6 0.01 -0.01 -0.01 0.02 -0.01 0.00 0.00 0.00 -0.01 71 6 0.02 0.01 -0.01 0.04 0.01 0.02 0.02 0.05 0.03 72 6 0.02 0.01 0.00 0.08 0.00 0.02 0.03 0.04 0.05 73 6 0.02 0.01 -0.02 0.10 0.01 -0.02 0.04 -0.01 0.03 74 6 0.00 0.01 -0.01 0.12 0.01 -0.02 0.04 0.00 0.01 75 6 0.00 0.03 0.00 0.10 -0.05 -0.01 0.04 -0.01 0.04 76 6 -0.03 0.00 0.01 0.09 -0.06 -0.03 0.02 -0.04 0.03 77 6 -0.04 0.02 0.02 0.09 0.02 0.02 0.04 -0.04 -0.03 78 6 -0.05 0.03 0.03 0.05 0.04 0.04 0.02 -0.04 -0.04 79 6 -0.04 -0.02 0.02 0.03 0.05 0.00 0.01 -0.03 0.01 80 6 -0.02 -0.03 -0.01 -0.01 0.04 -0.03 -0.02 -0.02 0.03 81 6 -0.01 -0.04 0.00 -0.02 0.06 -0.03 -0.01 -0.05 0.03 82 6 0.00 -0.04 -0.04 -0.05 0.04 0.02 -0.01 -0.07 0.04 83 6 0.01 -0.07 -0.01 -0.02 0.02 0.02 -0.01 -0.09 0.05 84 6 0.01 -0.07 -0.03 -0.02 -0.06 0.06 0.00 0.00 -0.04 85 6 0.01 0.01 -0.07 -0.07 -0.10 0.03 -0.02 0.02 -0.07 86 6 0.01 -0.02 -0.06 -0.06 -0.07 -0.01 -0.02 0.02 -0.08 87 6 0.00 0.09 0.00 -0.01 -0.01 -0.04 -0.01 0.00 -0.08 88 6 -0.01 0.11 0.05 0.00 0.01 -0.05 0.00 0.05 -0.04 89 6 0.02 0.03 0.01 -0.01 0.02 -0.04 -0.01 0.07 -0.04 90 6 0.02 0.02 0.01 0.02 0.04 0.00 0.00 0.08 0.03 91 6 0.00 0.00 0.03 0.01 0.04 0.02 0.00 0.07 0.04 92 6 0.01 -0.03 0.07 0.01 0.00 0.09 0.02 0.07 0.01 93 6 0.02 -0.01 0.03 0.06 -0.04 0.06 0.03 0.05 0.03 94 6 0.01 0.03 0.00 0.07 -0.05 0.03 0.02 0.00 0.06 95 6 0.00 0.03 -0.01 0.02 -0.04 -0.02 0.00 -0.04 0.05 96 6 -0.01 0.01 0.00 0.01 -0.09 -0.05 0.01 0.00 0.04 97 6 -0.03 -0.02 0.01 0.05 -0.07 -0.08 0.02 -0.01 0.05 98 6 -0.04 -0.02 0.02 0.03 0.02 -0.06 0.01 -0.01 0.05 99 6 -0.02 0.00 0.07 0.01 0.06 -0.04 0.00 -0.01 0.02 100 6 0.00 -0.02 0.06 0.00 0.08 -0.01 0.00 -0.03 -0.01 101 6 0.02 -0.03 0.04 0.02 0.05 0.05 0.00 -0.03 -0.01 102 6 0.02 -0.06 0.04 0.03 0.05 0.03 0.00 -0.06 0.04 103 6 0.01 -0.03 0.03 0.07 0.01 0.02 0.00 -0.02 -0.01 104 6 -0.02 -0.02 -0.01 0.07 0.01 0.02 0.02 -0.01 -0.02 105 6 -0.01 -0.04 -0.01 0.03 -0.05 0.02 0.01 0.01 -0.04 106 6 0.00 0.05 -0.01 0.03 -0.03 -0.01 0.01 -0.02 -0.04 107 6 0.00 0.02 -0.02 0.06 -0.02 -0.01 0.00 0.00 0.01 108 6 -0.02 0.03 0.00 0.04 -0.01 -0.01 0.01 0.02 0.05 109 6 -0.02 0.07 0.05 0.01 0.02 -0.05 0.00 0.06 0.04 110 6 -0.02 0.02 0.01 -0.01 0.04 -0.06 0.00 0.03 0.04 111 6 -0.05 -0.02 0.01 -0.03 0.02 -0.05 -0.03 -0.05 0.01 112 6 0.00 -0.04 0.01 -0.05 0.03 -0.01 -0.01 -0.07 0.01 113 6 0.00 -0.05 0.03 -0.03 0.00 0.05 -0.01 -0.01 0.01 114 6 0.01 -0.01 -0.02 -0.04 0.01 0.03 -0.01 -0.04 0.01 115 6 0.01 -0.01 -0.04 -0.07 0.02 0.02 -0.03 0.00 -0.06 116 6 0.02 0.01 -0.04 -0.07 0.02 0.03 -0.01 0.02 -0.05 117 6 0.01 0.03 0.00 -0.03 -0.02 -0.04 -0.01 0.04 0.01 118 6 0.00 0.05 0.05 -0.02 0.00 -0.05 0.00 0.03 0.02 119 6 0.01 0.06 0.03 -0.01 -0.02 -0.01 0.00 0.04 0.02 120 6 0.04 0.03 0.02 0.00 0.00 0.02 0.02 0.01 0.01 121 6 0.05 0.03 0.00 0.01 -0.03 -0.04 0.04 0.00 0.05 122 6 0.04 0.02 0.02 0.05 -0.03 -0.02 0.02 0.02 -0.02 123 6 -0.02 0.02 -0.04 0.09 0.03 0.02 0.01 0.00 0.01 124 6 0.00 -0.03 -0.04 0.08 -0.02 0.03 -0.01 0.03 0.01 125 6 -0.04 -0.02 0.00 0.03 -0.03 0.02 -0.02 -0.05 0.07 126 6 -0.06 -0.02 0.03 -0.01 -0.03 -0.01 -0.03 -0.08 0.01 127 6 0.00 -0.04 -0.03 -0.06 0.04 -0.01 -0.03 -0.10 -0.04 128 6 0.00 -0.04 -0.04 -0.08 0.01 0.02 -0.02 0.00 -0.12 129 6 0.02 0.02 -0.07 -0.06 0.00 0.06 -0.01 0.03 -0.05 130 6 0.01 0.05 -0.04 -0.04 -0.06 0.02 0.01 0.06 -0.01 131 1 0.02 0.06 0.02 0.06 -0.05 -0.05 0.01 0.05 -0.04 132 1 0.04 0.04 -0.04 -0.01 -0.05 -0.08 0.04 -0.01 0.10 133 1 -0.03 0.05 -0.06 0.08 0.05 0.01 0.02 -0.01 0.03 134 1 0.01 -0.07 -0.05 0.07 -0.05 0.05 -0.01 0.07 0.02 135 1 -0.03 -0.06 -0.02 0.03 -0.03 0.07 0.01 -0.09 0.08 136 1 -0.07 -0.01 0.05 -0.04 -0.06 0.03 -0.03 -0.10 -0.04 137 1 0.01 -0.05 -0.04 -0.05 0.04 -0.03 -0.02 -0.16 -0.03 138 1 0.00 -0.03 -0.04 -0.09 -0.02 0.04 -0.02 0.05 -0.17 139 1 0.02 -0.01 -0.09 -0.07 0.02 0.10 -0.02 -0.01 -0.07 140 1 0.00 0.07 -0.06 -0.03 -0.11 0.03 0.00 0.08 -0.02 141 1 0.08 0.00 -0.08 0.04 0.10 -0.08 -0.02 -0.07 0.07 142 1 0.03 -0.07 0.02 0.07 0.03 0.10 0.00 -0.03 -0.05 143 1 -0.03 0.00 0.07 0.07 0.00 0.01 0.02 -0.10 -0.06 144 1 -0.01 0.00 0.09 0.04 -0.04 0.00 0.03 0.08 -0.08 145 1 -0.04 0.07 0.04 0.02 0.03 -0.05 0.04 0.07 -0.09 146 1 -0.05 0.01 0.01 -0.02 0.06 0.05 -0.02 0.12 -0.03 147 1 0.02 0.11 0.02 -0.05 0.05 0.01 0.00 0.03 0.07 148 1 0.02 -0.03 0.11 -0.06 -0.06 0.06 -0.05 0.07 0.04 149 1 0.02 0.00 0.11 -0.06 -0.02 -0.08 -0.02 -0.01 0.03 150 1 0.00 -0.12 0.05 -0.01 0.05 -0.05 -0.03 0.00 0.03 151 6 -0.01 0.01 -0.09 -0.01 0.00 -0.05 0.02 -0.03 0.09 152 6 0.01 -0.02 -0.09 0.01 -0.01 -0.05 -0.01 0.01 0.08 153 6 -0.03 -0.03 -0.01 -0.01 -0.01 -0.01 0.02 0.05 0.01 154 6 -0.01 0.03 0.06 0.00 0.02 0.04 0.02 -0.05 -0.05 155 6 0.02 0.01 0.06 0.01 0.01 0.04 -0.02 -0.01 -0.05 156 6 0.05 0.00 -0.02 0.03 0.01 -0.01 -0.05 0.02 0.02 157 1 -0.10 -0.08 0.00 -0.07 -0.04 0.00 0.08 0.12 0.00 158 1 -0.04 0.06 0.09 -0.01 0.03 0.06 0.05 -0.08 -0.08 159 1 0.05 0.00 0.10 0.03 0.00 0.06 -0.05 0.01 -0.09 160 1 0.14 0.00 -0.02 0.08 0.02 -0.01 -0.15 0.05 0.01 161 6 -0.10 0.00 0.04 -0.08 0.02 0.01 0.10 -0.02 -0.03 162 6 0.07 0.04 0.00 0.05 0.02 0.00 -0.07 -0.04 0.00 163 1 -0.02 0.01 0.23 -0.03 0.08 0.11 0.03 -0.02 -0.22 164 1 -0.31 0.05 0.04 -0.19 0.05 0.01 0.31 -0.08 -0.03 165 1 0.21 0.07 -0.02 0.14 0.04 -0.01 -0.21 -0.05 0.01 166 1 0.01 0.06 0.14 0.02 0.03 0.08 -0.01 -0.07 -0.14 74 75 76 A A A Frequencies -- 420.4332 422.0965 422.5819 Red. masses -- 7.7215 7.6229 8.4308 Frc consts -- 0.8042 0.8002 0.8870 %ModelSys -- 9.2871 16.0476 6.8558 %RealSys -- 90.7129 83.9524 93.1442 IR Inten -- 3.2470 18.1059 0.5560 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.09 0.00 -0.01 0.02 -0.02 0.00 0.11 0.00 2 6 0.01 0.09 0.03 -0.04 -0.02 0.06 0.00 0.09 0.08 3 6 0.01 0.04 0.03 -0.03 -0.05 0.06 0.01 0.01 0.08 4 6 -0.02 0.05 0.04 -0.03 -0.06 0.00 -0.02 -0.05 0.06 5 6 -0.01 0.02 0.10 -0.05 -0.08 -0.04 -0.05 -0.02 0.02 6 6 0.01 -0.03 0.10 -0.02 0.06 -0.06 -0.05 -0.01 0.00 7 6 0.03 -0.06 0.03 -0.01 0.02 -0.08 -0.02 -0.05 -0.06 8 6 0.00 -0.04 0.01 0.00 0.06 -0.05 0.01 0.00 -0.07 9 6 -0.01 -0.05 0.00 0.01 0.04 -0.06 0.00 0.10 -0.06 10 6 0.01 -0.04 0.00 0.04 0.07 0.06 -0.03 0.12 -0.03 11 6 0.02 0.00 -0.04 0.02 0.03 0.03 -0.03 0.08 0.03 12 6 0.01 0.02 -0.02 0.02 -0.02 0.05 0.02 0.04 0.07 13 6 -0.01 0.02 0.03 0.04 -0.05 0.00 0.05 0.04 0.03 14 6 -0.03 0.03 0.03 0.05 -0.03 -0.03 0.05 -0.01 0.06 15 6 -0.03 0.00 0.02 0.03 -0.04 -0.04 0.02 -0.08 0.02 16 6 0.00 -0.02 0.01 0.01 0.01 -0.06 -0.01 -0.08 -0.04 17 6 0.01 -0.03 0.00 0.01 -0.03 -0.11 0.02 0.01 -0.09 18 6 0.00 0.00 0.01 -0.01 0.10 -0.02 0.04 0.05 -0.08 19 6 -0.01 0.00 -0.03 0.00 0.07 0.00 0.03 0.05 -0.07 20 6 -0.03 0.02 -0.06 0.01 0.06 0.06 0.00 0.08 -0.02 21 6 -0.01 -0.02 -0.08 0.01 0.02 0.14 0.00 0.04 0.02 22 6 -0.01 -0.02 -0.01 0.01 0.00 0.08 0.01 0.01 0.06 23 6 0.00 -0.04 -0.02 0.02 0.03 -0.02 0.01 -0.03 0.03 24 6 -0.01 0.00 -0.05 0.01 0.04 -0.04 0.00 -0.07 0.03 25 6 0.00 0.03 -0.02 0.00 -0.01 -0.05 -0.02 -0.11 0.02 26 6 0.00 -0.04 -0.02 0.00 -0.09 -0.07 -0.02 -0.12 -0.03 27 6 0.00 -0.02 -0.05 -0.01 -0.08 -0.03 -0.01 -0.07 -0.05 28 6 0.00 0.03 -0.02 0.01 0.06 0.07 -0.01 -0.04 -0.06 29 6 0.01 0.01 -0.02 0.00 0.08 0.05 0.00 -0.02 -0.07 30 6 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6 0.01 0.00 -0.07 0.02 -0.01 -0.06 0.01 -0.01 -0.01 155 6 -0.02 -0.01 -0.06 -0.02 -0.01 -0.05 0.00 0.00 -0.01 156 6 -0.05 -0.03 0.05 -0.05 -0.01 0.04 -0.01 0.00 0.01 157 1 0.16 0.00 0.02 0.13 0.06 0.01 0.02 0.02 0.00 158 1 0.03 0.00 -0.11 0.05 -0.02 -0.10 0.02 -0.01 -0.02 159 1 -0.05 -0.04 -0.11 -0.05 -0.02 -0.10 -0.01 0.00 -0.02 160 1 -0.13 -0.10 0.06 -0.13 -0.03 0.05 -0.03 0.01 0.01 161 6 0.09 0.05 -0.11 0.10 0.00 -0.09 0.01 0.00 -0.02 162 6 -0.07 -0.02 0.02 -0.07 -0.03 0.01 -0.01 -0.01 0.00 163 1 -0.02 0.07 -0.39 -0.01 0.01 -0.35 -0.01 0.03 -0.09 164 1 0.41 -0.01 -0.11 0.39 -0.06 -0.09 0.09 -0.01 -0.02 165 1 -0.21 -0.11 0.05 -0.22 -0.09 0.03 -0.04 -0.02 0.01 166 1 -0.03 0.00 -0.13 -0.01 -0.02 -0.16 0.00 -0.01 -0.03 80 81 82 A A A Frequencies -- 433.9160 436.2166 442.5929 Red. masses -- 5.4339 9.8611 8.7203 Frc consts -- 0.6028 1.1056 1.0064 %ModelSys -- 36.2229 30.6932 10.9376 %RealSys -- 63.7771 69.3068 89.0624 IR Inten -- 7.6572 1.2663 6.8459 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 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0.01 -0.01 -0.03 162 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 163 1 0.00 -0.04 0.02 0.01 0.00 0.02 -0.01 0.03 -0.12 164 1 -0.02 0.02 0.00 -0.01 0.01 0.01 0.11 -0.04 -0.03 165 1 0.01 -0.02 0.00 -0.02 0.02 -0.01 -0.08 0.02 -0.01 166 1 -0.02 0.05 0.00 0.01 -0.04 0.00 0.02 -0.05 -0.07 86 87 88 A A A Frequencies -- 449.8894 455.8901 466.1482 Red. masses -- 7.8482 7.6834 9.1242 Frc consts -- 0.9359 0.9409 1.1681 %ModelSys -- 0.8491 12.5586 15.9600 %RealSys -- 99.1509 87.4414 84.0400 IR Inten -- 0.3449 2.2830 0.3937 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.03 0.01 0.01 -0.03 -0.02 -0.03 0.02 2 6 0.03 -0.01 -0.05 0.00 0.00 -0.01 -0.01 -0.02 -0.04 3 6 0.00 0.02 0.00 -0.01 -0.05 0.06 -0.01 -0.07 0.04 4 6 -0.01 0.03 0.01 -0.01 -0.08 0.05 0.01 0.03 -0.05 5 6 0.00 0.03 0.04 0.00 0.03 0.02 0.01 -0.03 -0.03 6 6 0.02 -0.03 0.04 0.00 0.01 0.01 0.01 0.03 -0.03 7 6 0.02 -0.04 0.02 0.00 -0.08 -0.03 0.00 0.04 0.00 8 6 -0.01 -0.01 0.02 0.00 -0.09 -0.09 0.00 0.05 0.05 9 6 -0.04 -0.01 -0.04 0.00 0.01 0.02 0.00 -0.01 0.03 10 6 -0.04 0.02 0.03 -0.01 0.02 0.02 0.01 -0.03 -0.01 11 6 -0.01 0.04 0.04 -0.01 0.01 -0.10 0.02 -0.02 0.06 12 6 0.02 0.08 -0.06 0.00 0.05 -0.10 0.02 0.00 -0.04 13 6 0.05 -0.02 0.02 0.00 -0.02 0.01 0.01 -0.03 0.00 14 6 0.05 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 -0.02 15 6 0.01 0.08 -0.07 0.01 0.10 -0.02 -0.02 -0.01 -0.02 16 6 -0.01 -0.06 -0.06 0.00 0.09 0.01 0.01 0.09 0.00 17 6 -0.04 -0.02 -0.01 -0.01 -0.01 -0.02 0.02 0.00 -0.03 18 6 -0.05 0.03 0.03 -0.01 -0.02 -0.01 0.03 0.02 0.00 19 6 -0.01 -0.07 -0.03 0.00 0.04 0.08 0.02 0.05 0.08 20 6 0.02 -0.04 0.03 0.01 0.02 0.10 -0.01 0.00 0.05 21 6 0.00 -0.01 -0.01 0.02 0.00 0.02 0.00 -0.03 -0.01 22 6 0.00 0.00 0.01 0.01 0.02 -0.02 -0.01 -0.07 0.08 23 6 0.00 0.00 -0.01 0.01 0.07 -0.09 -0.02 0.00 0.01 24 6 0.00 0.00 0.00 0.00 0.04 -0.04 0.02 0.02 0.00 25 6 0.00 0.01 0.00 0.01 -0.02 0.00 0.01 0.10 -0.05 26 6 0.01 0.00 0.01 0.02 0.02 0.01 -0.01 0.01 -0.03 27 6 0.00 0.01 0.00 0.00 0.11 0.05 -0.02 -0.08 -0.05 28 6 -0.01 0.00 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47 6 0.00 -0.01 0.00 -0.01 -0.08 -0.05 0.02 0.13 0.08 48 6 0.00 -0.01 0.00 -0.01 -0.07 -0.07 0.01 0.10 0.08 49 6 -0.01 -0.03 -0.05 -0.02 0.00 0.00 0.01 -0.01 -0.04 50 6 -0.02 -0.02 -0.07 -0.02 0.01 0.02 0.02 -0.02 -0.08 51 6 -0.01 0.01 0.01 -0.01 0.02 -0.10 0.01 -0.03 0.02 52 6 -0.01 0.02 -0.01 0.00 0.05 -0.11 0.00 -0.06 0.10 53 6 0.01 -0.12 0.12 -0.01 0.02 -0.02 -0.01 -0.02 0.06 54 6 0.01 -0.14 0.09 -0.01 -0.02 0.01 -0.01 0.07 -0.01 55 6 0.00 0.03 -0.02 0.01 0.09 0.00 -0.01 0.15 -0.04 56 6 -0.01 -0.03 -0.02 0.00 0.12 0.02 -0.01 0.06 -0.01 57 6 -0.01 0.12 0.07 -0.01 0.04 0.02 -0.03 -0.06 -0.03 58 6 -0.01 0.10 0.09 -0.02 -0.01 -0.01 -0.02 -0.03 -0.01 59 6 0.00 -0.02 0.00 0.00 0.02 0.06 -0.01 0.06 0.15 60 6 0.01 -0.01 0.01 0.00 0.01 0.08 -0.03 0.04 0.19 61 6 0.00 -0.01 0.03 0.01 0.00 0.00 -0.01 0.00 0.00 62 6 0.00 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.01 0.00 0.01 0.07 -0.07 -0.01 -0.02 0.05 64 6 0.00 0.01 0.00 0.00 0.07 -0.05 0.02 0.06 -0.02 65 6 0.00 0.00 0.01 -0.01 -0.01 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0.00 0.01 0.00 -0.01 -0.03 0.04 0.01 -0.02 0.00 85 6 0.00 0.01 0.00 -0.02 0.05 -0.01 0.03 0.09 -0.04 86 6 -0.01 0.00 0.00 -0.02 0.01 0.00 0.01 0.01 -0.02 87 6 0.00 0.01 0.00 -0.01 -0.10 -0.05 -0.01 0.09 0.05 88 6 0.01 0.00 -0.01 -0.01 -0.07 -0.05 -0.01 0.07 0.05 89 6 0.01 -0.03 -0.05 -0.02 0.00 0.01 0.01 0.01 0.04 90 6 0.01 -0.02 -0.07 -0.02 -0.01 -0.01 0.02 0.01 0.08 91 6 0.00 -0.03 -0.06 0.00 0.02 -0.12 0.00 -0.01 0.04 92 6 -0.02 -0.06 0.04 0.00 0.03 -0.08 -0.01 -0.02 0.04 93 6 -0.02 -0.12 0.12 -0.01 -0.02 0.02 -0.01 0.02 -0.06 94 6 -0.03 -0.13 0.09 -0.01 0.02 -0.01 -0.02 -0.07 0.01 95 6 -0.01 -0.06 0.06 0.01 0.11 -0.03 0.00 0.06 -0.01 96 6 0.01 0.06 0.06 0.00 0.08 0.00 0.01 0.06 0.00 97 6 0.02 0.11 0.07 -0.02 -0.03 -0.02 -0.02 0.07 0.02 98 6 0.02 0.10 0.09 -0.02 0.02 0.01 -0.02 0.04 0.01 99 6 0.01 0.04 0.02 0.00 0.05 0.08 0.02 0.04 0.09 100 6 0.00 0.02 -0.05 0.00 0.02 0.06 0.01 0.03 0.11 101 6 0.00 -0.01 -0.02 0.02 0.00 -0.03 0.00 0.04 0.01 102 6 0.00 -0.01 0.01 0.01 -0.02 0.02 0.00 0.08 -0.09 103 6 0.00 0.01 0.00 0.00 0.05 -0.07 0.00 0.07 -0.04 104 6 0.01 0.03 0.01 0.00 0.07 -0.05 0.01 -0.04 0.05 105 6 0.01 0.01 0.00 0.02 0.01 0.00 0.00 -0.11 0.05 106 6 0.00 -0.01 0.01 0.02 -0.03 -0.01 -0.01 -0.01 0.03 107 6 -0.02 -0.03 0.02 0.01 0.07 0.03 0.00 -0.05 0.00 108 6 0.01 -0.01 0.03 0.01 0.08 0.08 0.00 -0.05 -0.05 109 6 0.00 0.02 0.03 0.02 0.02 0.03 -0.02 -0.02 -0.06 110 6 0.00 0.01 0.00 0.01 0.01 -0.01 0.00 -0.01 -0.09 111 6 0.02 0.04 0.03 -0.01 -0.01 0.09 0.03 0.02 -0.06 112 6 0.00 0.08 -0.06 0.00 -0.04 0.10 0.01 0.01 0.04 113 6 0.01 0.07 -0.06 0.02 -0.02 0.01 0.00 -0.01 0.07 114 6 0.01 0.07 -0.04 0.02 -0.01 0.00 0.00 0.06 0.01 115 6 0.00 0.08 -0.07 0.00 -0.10 0.02 -0.02 0.01 0.02 116 6 0.01 -0.06 -0.06 -0.01 -0.10 -0.01 0.00 -0.09 0.00 117 6 -0.01 -0.04 -0.02 0.01 0.00 -0.01 0.01 -0.09 -0.04 118 6 -0.01 -0.06 -0.05 0.01 0.01 -0.01 0.02 -0.06 -0.04 119 6 0.01 -0.07 -0.03 -0.01 -0.04 -0.08 0.01 -0.05 -0.08 120 6 -0.02 -0.04 0.03 0.01 -0.02 -0.10 -0.01 0.00 -0.05 121 6 -0.03 -0.03 0.03 0.01 -0.01 0.03 -0.02 0.03 -0.02 122 6 -0.03 0.00 -0.05 0.00 0.01 0.01 0.00 0.02 0.04 123 6 0.00 0.03 0.04 -0.01 -0.03 -0.02 0.01 0.03 0.03 124 6 -0.01 -0.03 0.04 0.00 0.00 -0.01 0.01 -0.03 0.03 125 6 0.04 -0.02 -0.05 0.01 0.00 -0.02 0.01 0.02 -0.02 126 6 0.04 0.02 0.03 -0.01 -0.01 -0.02 0.02 0.03 0.01 127 6 -0.05 -0.02 0.03 0.00 0.02 0.00 0.01 0.03 0.00 128 6 -0.04 0.00 0.00 0.00 0.01 -0.01 -0.02 0.00 0.03 129 6 0.04 -0.02 0.00 -0.01 0.01 0.02 0.02 0.00 0.02 130 6 0.05 0.03 0.03 -0.01 0.02 0.01 0.02 -0.02 0.00 131 1 -0.03 0.01 -0.12 0.01 -0.04 0.09 0.02 -0.05 0.16 132 1 -0.02 -0.01 0.02 0.04 -0.02 0.16 -0.01 0.03 0.02 133 1 0.01 0.06 0.05 0.01 -0.14 0.01 0.00 0.16 0.01 134 1 -0.02 -0.03 0.05 0.02 -0.07 -0.04 0.00 -0.01 0.05 135 1 0.05 -0.04 -0.14 0.03 -0.09 -0.13 -0.02 0.07 0.02 136 1 0.03 -0.01 0.00 0.02 -0.03 -0.14 0.01 0.06 0.11 137 1 -0.07 -0.16 0.14 0.03 0.10 -0.10 0.03 0.07 -0.06 138 1 -0.06 -0.12 0.11 0.04 0.12 -0.05 -0.03 -0.02 0.04 139 1 0.05 0.07 0.07 0.02 0.11 0.05 0.04 0.11 0.07 140 1 0.07 0.15 0.13 0.02 0.09 0.10 0.05 0.03 0.07 141 1 0.03 -0.02 0.01 0.04 0.01 -0.15 -0.01 -0.04 -0.01 142 1 0.03 -0.01 -0.11 0.01 0.04 -0.08 0.02 0.05 -0.16 143 1 0.00 0.06 0.06 0.03 0.14 -0.01 -0.01 -0.14 -0.02 144 1 0.02 -0.04 0.05 0.03 0.08 0.04 0.00 0.03 -0.05 145 1 -0.05 -0.03 -0.14 0.04 0.09 0.14 -0.03 -0.06 -0.01 146 1 -0.03 -0.01 -0.01 0.01 0.03 0.14 -0.01 -0.06 -0.13 147 1 0.06 -0.16 0.14 0.02 -0.09 0.11 0.03 -0.07 0.06 148 1 0.05 -0.12 0.10 0.02 -0.11 0.05 -0.02 0.03 -0.03 149 1 -0.04 0.08 0.07 0.00 -0.11 -0.05 0.04 -0.12 -0.09 150 1 -0.05 0.17 0.12 0.01 -0.09 -0.10 0.05 -0.03 -0.07 151 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 152 6 0.00 0.00 0.00 0.01 0.01 0.01 0.02 -0.01 0.01 153 6 0.00 0.00 0.00 0.02 0.01 0.00 0.02 0.01 0.01 154 6 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.01 0.00 155 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 156 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.02 0.01 0.01 157 1 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.03 0.00 158 1 0.00 0.00 0.00 0.03 -0.02 -0.01 0.02 0.02 -0.01 159 1 0.00 0.00 0.00 -0.02 0.01 -0.02 -0.01 -0.02 -0.01 160 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.02 0.01 161 6 0.00 0.00 -0.01 0.01 -0.01 -0.03 0.00 -0.01 -0.02 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 163 1 0.00 0.01 -0.02 -0.02 0.01 -0.09 -0.02 0.00 -0.08 164 1 0.02 -0.01 -0.01 0.08 -0.03 -0.03 0.06 -0.02 -0.03 165 1 0.00 0.00 0.00 -0.04 0.00 0.00 -0.05 0.00 -0.01 166 1 0.00 -0.01 0.00 0.02 -0.03 -0.04 0.01 0.01 -0.06 89 90 91 A A A Frequencies -- 469.3346 473.7147 476.0966 Red. masses -- 8.7173 9.3076 8.0258 Frc consts -- 1.1314 1.2306 1.0718 %ModelSys -- 25.0746 18.3838 30.3345 %RealSys -- 74.9254 81.6162 69.6655 IR Inten -- 0.0714 0.9260 2.7147 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.03 0.03 0.02 -0.01 -0.01 0.06 0.01 -0.04 2 6 -0.02 -0.01 -0.04 -0.01 -0.02 0.01 0.06 -0.02 0.06 3 6 -0.01 0.03 -0.06 -0.01 0.03 -0.04 0.05 0.02 0.00 4 6 0.01 0.05 -0.03 0.01 -0.05 0.02 0.01 0.05 -0.01 5 6 0.01 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.01 -0.03 0.00 -0.01 -0.01 -0.02 0.00 7 6 0.00 0.06 0.05 -0.03 0.03 0.02 0.01 0.06 0.01 8 6 -0.02 -0.03 0.01 -0.03 -0.04 -0.02 0.06 0.00 -0.02 9 6 -0.02 -0.02 0.05 -0.03 0.02 0.05 0.07 0.00 -0.06 10 6 -0.02 -0.05 -0.03 -0.06 -0.01 -0.04 0.04 0.03 0.03 11 6 0.00 -0.01 -0.02 -0.03 0.01 0.02 -0.01 -0.03 0.05 12 6 0.01 0.03 -0.07 0.02 0.03 -0.04 -0.06 -0.02 -0.02 13 6 0.01 0.03 -0.01 0.02 0.00 0.04 -0.08 -0.06 -0.01 14 6 -0.01 -0.01 0.03 -0.02 0.04 0.01 -0.04 0.00 -0.05 15 6 -0.01 0.07 0.00 -0.02 -0.03 0.02 -0.01 0.02 -0.01 16 6 -0.02 -0.01 0.01 0.03 0.01 0.01 0.00 0.05 0.01 17 6 -0.02 0.00 0.02 0.04 -0.03 0.00 -0.04 -0.02 0.05 18 6 0.01 -0.02 0.01 0.02 0.02 0.03 -0.09 -0.04 0.03 19 6 0.01 0.00 0.04 0.01 -0.02 -0.04 -0.07 -0.03 0.00 20 6 -0.01 -0.03 -0.08 0.02 0.01 0.02 0.01 -0.03 -0.02 21 6 -0.01 -0.01 -0.12 0.00 0.02 0.08 0.01 -0.01 0.02 22 6 -0.02 -0.02 -0.02 0.00 0.07 -0.07 0.02 0.01 -0.04 23 6 -0.03 -0.08 0.10 0.00 0.04 -0.05 0.01 0.01 -0.02 24 6 0.00 -0.06 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0.03 43 6 0.02 0.13 -0.12 0.00 -0.08 0.00 0.01 0.02 0.10 44 6 0.03 0.14 -0.09 0.00 0.02 -0.08 -0.02 0.01 0.06 45 6 0.04 0.01 -0.02 0.02 0.00 -0.03 -0.06 -0.11 0.04 46 6 0.04 -0.09 -0.02 0.03 0.07 -0.01 -0.05 -0.10 -0.02 47 6 0.03 -0.02 0.03 0.02 -0.01 -0.03 -0.01 -0.02 -0.08 48 6 0.01 0.06 0.09 0.01 0.09 0.08 0.01 0.05 -0.08 49 6 -0.01 0.06 0.06 0.01 0.01 0.03 0.03 0.04 -0.04 50 6 -0.01 0.02 -0.05 0.02 -0.01 0.06 0.02 0.06 0.00 51 6 -0.01 0.02 -0.17 0.01 -0.04 -0.06 0.02 0.08 0.03 52 6 -0.01 0.04 -0.11 -0.01 -0.08 0.03 0.00 0.03 0.12 53 6 -0.02 -0.05 0.04 -0.01 -0.03 -0.03 0.01 -0.02 0.08 54 6 -0.03 -0.05 0.03 -0.01 -0.04 -0.03 0.02 -0.07 0.07 55 6 -0.01 0.06 0.01 0.00 0.07 -0.07 0.02 -0.03 0.02 56 6 0.00 0.13 0.03 -0.01 -0.01 -0.05 0.00 -0.07 -0.04 57 6 0.00 0.03 -0.01 -0.01 0.08 0.00 0.01 -0.06 -0.06 58 6 0.01 -0.03 -0.06 0.00 0.03 0.00 0.00 -0.02 -0.08 59 6 0.02 -0.06 -0.09 0.01 0.04 0.08 0.00 0.06 -0.07 60 6 0.01 -0.01 0.00 -0.01 -0.02 -0.01 0.02 0.08 -0.05 61 6 0.00 0.01 0.00 0.00 -0.06 -0.07 0.02 0.10 -0.02 62 6 -0.01 0.01 0.00 -0.01 -0.11 0.04 0.02 0.05 0.12 63 6 0.00 -0.10 0.13 -0.01 -0.11 0.03 0.02 0.01 0.10 64 6 0.01 -0.11 0.10 0.00 -0.02 -0.06 0.00 -0.01 0.06 65 6 0.03 0.01 0.02 0.01 0.05 -0.10 -0.01 0.02 0.01 66 6 0.02 0.02 0.02 0.00 -0.09 -0.09 -0.01 -0.01 -0.06 67 6 0.03 0.01 -0.02 -0.01 0.00 -0.03 0.00 -0.03 -0.08 68 6 0.00 -0.08 -0.11 0.01 0.07 0.06 0.02 0.05 -0.07 69 6 0.01 -0.01 -0.01 0.01 0.07 0.09 0.02 0.09 -0.08 70 6 0.00 0.00 0.01 0.01 -0.02 -0.08 0.01 0.11 -0.04 71 6 -0.01 -0.01 0.17 -0.01 -0.04 -0.01 0.00 0.09 0.01 72 6 0.00 -0.01 0.10 -0.01 -0.09 0.07 0.00 0.05 0.07 73 6 0.02 0.02 -0.01 0.00 -0.11 0.06 0.00 0.02 0.09 74 6 0.01 0.00 0.01 0.00 0.08 -0.08 0.01 0.02 0.05 75 6 -0.02 -0.07 0.01 0.00 0.07 -0.07 -0.01 -0.08 0.02 76 6 -0.02 -0.13 -0.01 0.01 -0.04 -0.05 -0.02 -0.11 -0.04 77 6 0.00 0.01 0.01 0.00 -0.08 -0.04 0.00 -0.05 -0.07 78 6 0.02 -0.01 -0.01 0.01 0.08 0.10 0.00 0.06 -0.04 79 6 0.02 0.04 0.06 0.01 0.06 0.12 -0.01 0.07 -0.05 80 6 0.01 0.01 -0.02 0.02 -0.02 0.01 0.01 0.09 -0.06 81 6 0.01 0.00 -0.10 0.02 -0.03 0.04 0.01 0.06 0.01 82 6 0.00 -0.01 -0.03 0.01 -0.03 -0.02 0.01 0.05 0.03 83 6 -0.02 0.07 -0.09 0.00 0.06 -0.08 0.02 0.01 -0.01 84 6 0.00 0.05 -0.06 -0.01 -0.06 0.01 0.01 -0.08 0.04 85 6 0.04 -0.02 0.03 -0.01 -0.03 -0.02 0.02 -0.12 0.04 86 6 0.05 0.04 0.02 -0.01 0.09 0.00 0.02 -0.11 -0.02 87 6 0.02 0.01 0.02 0.00 0.11 0.03 0.02 -0.05 -0.01 88 6 -0.01 0.03 0.05 0.00 -0.04 -0.06 0.02 -0.03 -0.02 89 6 -0.01 -0.06 -0.07 0.00 -0.01 0.01 0.01 0.04 -0.03 90 6 -0.01 -0.01 0.03 -0.01 -0.01 0.07 0.00 0.06 0.01 91 6 0.01 0.02 -0.10 0.00 -0.01 0.10 -0.02 0.01 0.02 92 6 0.02 0.03 -0.08 0.00 0.04 -0.09 -0.01 0.01 0.01 93 6 -0.01 0.05 -0.03 0.00 -0.01 -0.04 -0.02 -0.01 0.06 94 6 -0.02 0.06 -0.02 -0.01 -0.01 -0.03 -0.02 -0.08 0.06 95 6 0.00 0.06 0.01 0.00 -0.08 0.02 -0.01 -0.03 0.01 96 6 0.01 0.05 0.02 0.02 0.11 0.02 -0.01 0.02 0.00 97 6 -0.01 -0.06 0.01 0.03 0.06 0.01 -0.03 -0.06 -0.05 98 6 0.01 0.02 0.06 0.02 0.03 0.02 -0.03 -0.01 -0.06 99 6 0.00 -0.02 -0.02 0.00 -0.05 -0.08 -0.01 -0.01 -0.04 100 6 0.00 -0.01 -0.02 0.01 0.00 0.08 -0.01 0.02 0.04 101 6 -0.01 0.00 0.10 -0.01 0.02 0.11 0.00 -0.01 0.04 102 6 -0.02 0.01 0.03 0.01 0.07 -0.06 0.00 0.01 -0.03 103 6 -0.01 -0.03 0.06 0.02 0.02 -0.02 -0.02 0.02 -0.01 104 6 0.01 -0.03 0.02 -0.01 -0.05 0.03 -0.04 0.04 -0.02 105 6 -0.01 -0.02 -0.03 -0.01 -0.08 0.03 -0.01 0.00 0.02 106 6 -0.01 -0.08 -0.04 0.00 0.06 0.03 0.00 0.05 0.01 107 6 -0.01 -0.05 -0.05 0.02 0.01 0.01 -0.01 0.07 0.02 108 6 -0.03 0.05 0.00 0.00 -0.03 -0.03 -0.02 0.00 -0.01 109 6 -0.02 0.08 0.08 0.00 -0.06 -0.07 0.00 -0.03 -0.01 110 6 0.00 0.03 -0.05 0.02 0.00 0.09 -0.01 -0.02 0.02 111 6 -0.01 0.01 0.02 0.03 0.01 0.03 -0.01 -0.02 0.02 112 6 0.02 -0.04 0.07 -0.02 0.02 -0.02 0.03 -0.01 -0.02 113 6 0.02 -0.05 0.05 -0.01 0.04 -0.08 0.01 0.02 -0.03 114 6 0.00 -0.06 0.04 0.00 -0.11 0.04 0.02 0.00 -0.01 115 6 -0.02 -0.05 0.00 0.00 -0.05 0.01 0.04 0.00 0.00 116 6 -0.02 0.01 -0.02 -0.02 0.03 0.01 0.02 0.01 0.01 117 6 0.00 0.04 -0.01 0.00 0.10 0.02 0.01 0.05 0.02 118 6 0.01 -0.03 -0.06 -0.01 -0.06 -0.09 0.01 -0.02 -0.03 119 6 0.02 -0.01 -0.03 -0.01 -0.01 -0.03 0.02 -0.03 0.00 120 6 0.00 0.02 0.07 -0.03 0.01 0.06 -0.01 -0.02 0.00 121 6 -0.01 0.04 -0.03 -0.04 -0.01 -0.02 -0.03 0.00 -0.03 122 6 -0.02 0.01 0.04 0.00 -0.02 0.01 -0.03 -0.02 0.04 123 6 0.02 -0.01 0.00 -0.01 0.02 0.00 -0.04 -0.01 -0.01 124 6 0.00 0.00 -0.01 0.02 -0.01 0.00 -0.02 -0.01 -0.01 125 6 -0.04 0.01 -0.07 0.02 0.03 0.03 -0.04 -0.01 -0.02 126 6 -0.04 0.05 0.04 0.05 0.01 -0.03 -0.04 0.00 0.01 127 6 0.01 -0.03 -0.01 -0.03 -0.01 0.04 0.05 -0.01 -0.01 128 6 -0.01 -0.01 -0.04 0.01 0.04 -0.01 0.06 -0.02 0.01 129 6 -0.01 0.00 -0.01 -0.04 -0.03 -0.02 0.03 -0.04 0.00 130 6 0.02 0.01 -0.01 -0.01 0.04 0.03 0.04 0.00 0.03 131 1 -0.03 0.05 0.01 0.02 -0.06 0.02 -0.01 -0.04 0.07 132 1 -0.03 0.07 -0.17 -0.07 -0.03 -0.09 -0.03 0.02 -0.06 133 1 0.01 0.03 -0.02 -0.02 0.08 -0.03 -0.04 -0.10 -0.01 134 1 -0.02 0.10 0.02 0.02 -0.02 -0.01 0.00 -0.11 -0.04 135 1 -0.02 -0.04 -0.17 0.00 0.08 0.07 -0.03 -0.02 -0.02 136 1 -0.03 0.08 0.07 0.06 0.01 -0.06 -0.03 0.01 -0.01 137 1 0.04 -0.01 -0.08 -0.05 -0.04 0.09 0.04 -0.01 0.02 138 1 0.00 0.07 -0.10 0.04 0.12 -0.03 0.06 -0.05 0.02 139 1 -0.02 -0.02 -0.01 -0.06 -0.08 -0.04 0.01 -0.07 0.00 140 1 0.04 0.04 0.03 0.01 0.08 0.09 0.05 0.03 0.05 141 1 -0.05 -0.05 0.16 0.03 -0.03 -0.04 0.04 0.04 -0.03 142 1 -0.03 -0.03 -0.01 -0.04 -0.06 0.05 0.05 -0.05 0.13 143 1 -0.01 -0.06 0.03 0.04 0.05 -0.05 -0.01 -0.04 0.01 144 1 -0.03 -0.12 -0.01 -0.04 -0.02 -0.04 -0.03 -0.10 -0.01 145 1 -0.01 0.01 0.13 0.00 0.08 0.13 0.07 -0.01 -0.12 146 1 -0.01 -0.08 -0.05 -0.06 -0.02 -0.08 0.01 0.07 0.00 147 1 0.03 0.00 0.05 0.04 -0.03 0.11 -0.08 -0.12 0.03 148 1 0.00 -0.11 0.10 -0.04 0.09 0.01 -0.02 -0.01 -0.10 149 1 -0.03 0.03 0.03 0.05 -0.05 -0.01 -0.01 -0.08 0.08 150 1 0.03 -0.06 -0.05 0.00 0.06 0.09 -0.10 -0.09 0.02 151 6 0.02 0.02 -0.02 -0.03 0.05 0.00 0.05 -0.08 0.02 152 6 -0.03 0.00 -0.02 0.01 0.02 0.01 0.02 -0.10 0.02 153 6 -0.03 -0.02 -0.01 0.03 -0.02 0.01 -0.04 0.05 -0.01 154 6 -0.04 -0.01 0.00 0.01 0.04 0.00 -0.01 -0.04 0.00 155 6 0.01 0.00 -0.01 0.00 -0.01 0.01 0.01 -0.02 -0.01 156 6 0.02 -0.01 -0.03 -0.01 -0.02 0.02 -0.01 0.05 -0.03 157 1 -0.03 -0.04 -0.01 0.05 -0.07 0.02 -0.08 0.19 -0.03 158 1 -0.05 -0.01 0.02 0.01 0.05 -0.02 -0.03 0.00 0.00 159 1 0.03 0.01 0.02 0.01 -0.06 0.00 -0.01 0.06 -0.01 160 1 0.03 -0.03 -0.02 0.02 -0.08 0.03 -0.09 0.21 -0.06 161 6 0.01 0.01 0.05 -0.03 0.03 -0.03 0.01 0.04 0.00 162 6 0.00 0.00 0.02 0.00 0.00 -0.02 -0.02 0.01 0.01 163 1 0.04 -0.02 0.15 -0.04 0.03 -0.05 0.03 0.05 0.06 164 1 -0.10 0.03 0.05 -0.01 0.09 -0.03 -0.03 0.06 0.00 165 1 0.07 0.00 0.02 -0.03 -0.06 -0.01 -0.07 0.21 -0.02 166 1 -0.03 0.02 0.09 0.02 -0.02 -0.07 0.01 -0.10 0.02 92 93 94 A A A Frequencies -- 476.6114 477.3715 479.8033 Red. masses -- 6.1845 6.3677 6.2431 Frc consts -- 0.8277 0.8550 0.8468 %ModelSys -- 5.5770 7.5356 43.9922 %RealSys -- 94.4230 92.4644 56.0078 IR Inten -- 0.0271 0.1150 2.8964 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.08 0.05 0.06 -0.02 0.03 -0.05 0.00 -0.01 2 6 -0.04 -0.04 -0.09 0.06 -0.01 -0.02 -0.05 0.00 -0.01 3 6 -0.06 0.01 -0.04 0.02 0.03 -0.01 -0.03 -0.02 0.00 4 6 -0.02 0.03 -0.02 -0.07 0.03 0.01 0.01 -0.04 0.00 5 6 0.02 0.05 0.04 -0.08 0.06 0.04 0.04 0.01 -0.01 6 6 0.07 -0.06 0.04 -0.04 -0.04 0.04 0.03 -0.01 -0.01 7 6 0.07 -0.03 0.01 0.01 -0.03 -0.01 0.02 -0.02 -0.01 8 6 -0.02 -0.02 -0.01 0.05 -0.01 -0.03 0.02 -0.01 -0.01 9 6 -0.06 0.02 -0.02 0.04 0.03 -0.08 0.03 0.01 0.01 10 6 -0.07 0.03 0.02 -0.04 0.07 0.04 0.02 0.00 -0.02 11 6 -0.05 0.03 0.00 -0.06 0.01 0.05 0.02 0.00 0.01 12 6 0.06 0.01 0.02 -0.03 -0.02 0.03 0.03 0.01 -0.02 13 6 0.08 0.04 0.00 0.00 -0.09 0.00 0.03 0.01 0.01 14 6 0.05 -0.01 0.04 0.07 0.03 -0.09 0.00 0.01 0.01 15 6 0.00 -0.04 0.00 0.08 0.02 -0.03 -0.01 -0.02 0.00 16 6 -0.07 -0.01 -0.03 0.00 0.03 0.00 -0.02 0.01 -0.01 17 6 -0.07 -0.03 -0.09 -0.03 0.02 0.05 -0.02 0.01 -0.02 18 6 -0.01 0.08 0.00 -0.07 -0.05 0.00 -0.02 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-0.04 151 6 0.00 -0.02 0.00 -0.04 0.00 -0.01 0.00 0.04 -0.01 152 6 0.01 0.02 -0.01 0.04 0.00 -0.01 -0.01 0.00 0.00 153 6 0.00 0.02 0.01 0.03 0.01 0.02 0.00 -0.03 0.00 154 6 0.02 -0.02 0.01 0.02 0.03 0.03 -0.02 0.03 -0.01 155 6 -0.02 0.02 0.01 -0.03 -0.02 0.03 0.02 -0.02 0.00 156 6 0.00 -0.02 0.01 -0.03 0.00 0.01 0.00 0.02 -0.01 157 1 0.00 0.00 0.01 0.00 -0.01 0.03 0.01 -0.04 0.00 158 1 0.04 -0.06 0.01 0.03 0.04 -0.01 -0.04 0.06 -0.01 159 1 -0.04 0.06 -0.01 -0.04 -0.05 0.02 0.05 -0.08 0.02 160 1 0.01 -0.02 0.01 0.00 0.00 0.01 0.01 -0.02 0.00 161 6 -0.01 -0.01 0.00 -0.02 -0.03 -0.03 0.02 -0.02 0.02 162 6 0.01 -0.01 -0.01 0.04 0.01 -0.04 -0.01 0.00 0.01 163 1 -0.01 -0.02 0.03 -0.05 -0.05 -0.08 0.02 -0.04 0.04 164 1 -0.03 0.03 0.00 0.03 -0.07 -0.03 -0.01 -0.02 0.02 165 1 0.00 0.00 -0.01 0.00 0.01 -0.04 0.03 -0.08 0.02 166 1 0.03 -0.05 -0.02 0.06 -0.02 -0.08 -0.04 0.10 0.01 106 108 109 A A A Frequencies -- 526.1506 540.1588 543.9031 Red. masses -- 7.1167 8.1541 6.1577 Frc consts -- 1.1608 1.4017 1.0733 %ModelSys -- 13.1376 16.8851 11.8558 %RealSys -- 86.8624 83.1149 88.1442 IR Inten -- 27.7202 1.5255 16.8709 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 -0.04 0.01 0.02 0.03 0.01 -0.02 2 6 -0.01 0.00 -0.03 0.01 0.03 -0.02 0.00 0.00 0.05 3 6 0.01 -0.06 0.07 0.01 -0.04 0.04 0.00 0.06 -0.07 4 6 0.01 -0.09 0.05 -0.02 0.05 -0.02 0.01 0.08 -0.04 5 6 0.00 0.03 0.01 -0.03 -0.04 0.01 0.00 -0.06 -0.01 6 6 -0.02 -0.01 -0.01 0.02 0.04 0.01 0.03 0.03 -0.01 7 6 0.00 -0.08 -0.03 0.01 -0.04 -0.03 0.02 0.05 0.02 8 6 0.02 -0.05 -0.05 -0.01 0.04 0.02 -0.01 0.01 -0.01 9 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.03 -0.02 -0.08 10 6 -0.02 0.02 -0.01 0.04 0.00 0.02 0.02 0.04 0.09 11 6 0.00 0.00 -0.05 0.02 0.00 -0.05 0.01 0.02 -0.08 12 6 0.01 0.03 -0.04 -0.01 -0.03 0.06 0.00 0.04 -0.09 13 6 0.00 -0.01 -0.01 0.00 0.02 -0.04 0.00 -0.02 0.01 14 6 0.01 0.00 0.00 0.06 -0.03 0.00 0.00 -0.01 0.00 15 6 0.03 0.05 -0.02 0.04 0.03 -0.01 0.01 0.09 -0.02 16 6 0.02 0.05 0.02 -0.04 -0.06 -0.01 0.01 0.07 0.00 17 6 0.00 0.02 0.00 -0.05 0.05 0.02 0.01 -0.07 -0.06 18 6 0.02 -0.03 -0.01 0.03 -0.04 -0.04 -0.03 0.08 0.04 19 6 0.03 0.04 0.06 0.03 0.02 0.06 -0.01 0.00 -0.01 20 6 0.01 0.01 0.07 -0.03 -0.01 -0.05 0.01 -0.01 -0.06 21 6 0.01 0.01 -0.10 -0.01 -0.02 -0.10 0.00 -0.03 0.03 22 6 0.01 0.03 -0.07 0.00 -0.06 0.06 -0.02 -0.01 -0.01 23 6 -0.02 0.00 0.00 0.00 0.01 0.01 -0.03 -0.03 0.03 24 6 -0.01 0.01 -0.01 0.01 0.03 0.00 -0.02 -0.03 0.03 25 6 0.02 0.07 -0.01 0.00 0.09 -0.04 -0.02 0.01 0.02 26 6 0.01 0.10 0.02 0.00 -0.10 -0.04 0.01 -0.04 0.02 27 6 -0.02 0.02 0.01 -0.01 -0.03 0.01 0.00 -0.06 0.03 28 6 -0.01 0.00 -0.01 0.00 0.00 0.04 0.00 -0.04 0.05 29 6 0.02 0.02 0.06 -0.01 0.05 0.06 -0.01 0.02 0.06 30 6 0.01 0.01 0.09 0.00 0.01 -0.10 0.02 -0.01 -0.04 31 6 -0.01 0.00 -0.02 0.00 0.00 -0.03 0.01 -0.03 0.03 32 6 -0.01 0.01 -0.03 -0.01 0.00 0.00 0.01 -0.04 0.04 33 6 0.01 -0.05 0.06 -0.01 -0.03 0.08 0.01 -0.03 0.03 34 6 0.01 -0.06 0.04 0.02 0.11 -0.02 0.01 -0.03 0.03 35 6 -0.02 0.02 -0.01 0.01 0.04 0.00 0.00 -0.05 0.04 36 6 -0.03 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.03 0.04 37 6 0.00 -0.09 -0.04 -0.03 -0.10 -0.01 0.02 0.03 0.03 38 6 0.02 -0.05 -0.04 0.02 0.05 0.10 -0.01 -0.05 -0.03 39 6 -0.01 0.02 0.01 0.02 0.00 0.01 0.00 -0.05 0.03 40 6 -0.02 0.01 0.00 0.00 -0.01 -0.04 0.00 -0.04 0.05 41 6 0.01 -0.01 0.11 0.00 0.01 0.07 -0.02 -0.02 -0.06 42 6 0.00 -0.04 0.07 0.00 0.06 -0.06 -0.03 0.01 -0.07 43 6 0.01 0.04 -0.07 0.01 0.06 -0.06 -0.05 0.03 -0.03 44 6 0.01 0.05 -0.05 0.00 -0.06 0.05 -0.05 0.04 -0.02 45 6 0.01 -0.06 -0.01 0.00 -0.07 0.07 -0.03 0.07 0.01 46 6 0.00 -0.08 -0.02 0.00 0.07 0.07 -0.02 0.05 0.04 47 6 -0.01 0.05 0.03 0.01 0.06 0.04 -0.01 0.04 0.01 48 6 0.00 0.06 0.07 -0.01 -0.09 -0.08 -0.01 0.00 -0.01 49 6 0.00 -0.04 -0.06 -0.01 -0.06 -0.05 0.01 -0.07 -0.02 50 6 0.01 -0.02 -0.08 -0.01 -0.01 0.08 0.02 -0.05 -0.01 51 6 0.01 -0.01 0.08 0.00 0.00 0.07 0.03 -0.01 -0.02 52 6 0.01 -0.04 0.09 -0.02 0.05 -0.08 0.03 0.01 -0.03 53 6 0.01 0.05 -0.06 -0.01 0.04 -0.06 0.03 0.06 -0.07 54 6 0.00 0.06 -0.03 -0.01 -0.08 0.03 0.02 0.08 -0.04 55 6 -0.02 -0.09 0.01 -0.01 -0.09 0.03 0.03 0.03 -0.01 56 6 -0.03 -0.07 -0.01 -0.01 0.09 0.03 0.03 0.01 0.00 57 6 -0.01 0.08 0.03 0.00 0.08 0.02 0.01 -0.02 0.05 58 6 0.01 0.06 0.04 0.02 -0.05 -0.07 0.01 -0.01 0.06 59 6 0.00 -0.04 -0.08 0.03 -0.05 -0.06 -0.01 0.00 0.00 60 6 0.01 -0.01 -0.05 0.00 0.00 0.10 -0.01 0.00 -0.04 61 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.04 62 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.09 63 6 0.00 -0.05 0.07 0.00 -0.07 0.06 0.04 0.02 -0.03 64 6 0.00 -0.05 0.05 0.00 0.05 -0.05 0.05 0.03 -0.02 65 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.02 66 6 -0.04 0.00 0.00 0.01 -0.01 0.00 0.00 -0.03 -0.02 67 6 -0.02 -0.05 -0.04 0.00 -0.07 -0.04 0.01 0.03 0.00 68 6 0.00 -0.06 -0.07 0.00 0.09 0.08 0.01 0.00 -0.01 69 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 70 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 71 6 0.01 0.01 -0.08 0.00 0.00 -0.07 -0.03 0.00 -0.01 72 6 0.01 0.04 -0.08 -0.03 -0.05 0.08 -0.03 0.01 -0.03 73 6 -0.02 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.06 0.05 74 6 -0.04 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.03 75 6 -0.01 0.09 -0.02 0.00 0.09 -0.04 -0.03 0.03 -0.01 76 6 -0.02 0.07 0.01 -0.02 -0.09 -0.04 -0.03 0.01 0.00 77 6 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.03 78 6 -0.02 0.00 0.00 0.04 0.00 0.00 0.01 0.01 -0.04 79 6 0.01 0.04 0.08 0.04 0.05 0.06 0.02 0.01 0.00 80 6 0.01 0.01 0.06 0.01 0.00 -0.09 0.02 0.00 -0.04 81 6 0.01 0.02 -0.10 0.01 -0.01 -0.07 0.02 -0.01 -0.06 82 6 0.01 0.04 -0.07 0.00 -0.06 0.06 0.03 0.01 -0.06 83 6 -0.02 0.00 0.01 0.00 -0.01 -0.01 0.02 -0.03 0.04 84 6 -0.02 -0.01 0.01 0.00 -0.03 0.00 0.02 -0.03 0.03 85 6 0.02 0.07 0.00 0.01 0.06 -0.07 0.04 0.06 0.01 86 6 0.00 0.07 0.01 -0.01 -0.06 -0.07 0.02 0.04 0.03 87 6 -0.02 -0.01 -0.01 0.00 0.04 -0.02 -0.01 -0.06 0.03 88 6 -0.01 0.01 0.00 0.00 0.00 -0.04 0.00 -0.03 0.04 89 6 0.01 0.04 0.05 0.00 0.07 0.05 -0.01 -0.06 -0.02 90 6 0.01 0.02 0.08 -0.01 0.02 -0.08 -0.02 -0.04 0.00 91 6 -0.01 0.01 0.03 -0.01 0.00 0.03 -0.01 -0.03 0.02 92 6 -0.01 -0.01 0.03 -0.01 0.01 -0.01 -0.01 -0.03 0.04 93 6 0.01 -0.05 0.06 -0.02 -0.04 0.07 -0.02 0.06 -0.06 94 6 0.00 -0.06 0.03 0.00 0.08 -0.03 -0.03 0.08 -0.04 95 6 -0.02 -0.02 0.01 0.00 -0.03 0.01 -0.01 -0.05 0.04 96 6 -0.03 -0.01 0.00 -0.01 0.02 0.00 -0.01 -0.03 0.03 97 6 -0.01 -0.08 -0.03 -0.01 -0.08 -0.02 -0.01 -0.01 0.04 98 6 0.01 -0.05 -0.04 0.03 0.05 0.06 0.00 0.00 0.06 99 6 -0.01 -0.01 -0.01 0.02 0.00 -0.01 0.00 -0.05 0.02 100 6 -0.02 0.00 0.00 0.01 0.01 0.04 0.00 -0.04 0.06 101 6 0.01 -0.01 0.10 -0.01 0.02 0.10 -0.01 -0.02 0.04 102 6 0.01 -0.02 0.07 0.01 0.06 -0.06 0.02 -0.01 0.00 103 6 0.02 0.06 -0.07 0.01 0.04 -0.04 0.00 0.06 -0.07 104 6 0.02 0.08 -0.04 -0.02 -0.05 0.02 0.00 0.07 -0.04 105 6 0.01 -0.08 0.01 -0.01 -0.09 0.04 0.02 0.00 0.02 106 6 0.00 -0.10 -0.02 0.01 0.09 0.03 -0.01 -0.03 0.02 107 6 0.01 0.08 0.03 0.02 0.03 0.03 -0.01 0.05 0.02 108 6 0.03 0.05 0.05 -0.01 -0.04 -0.02 0.01 0.00 0.00 109 6 0.02 -0.02 -0.07 -0.01 -0.05 -0.06 0.01 0.02 0.06 110 6 0.01 -0.01 -0.09 0.00 0.00 0.10 -0.02 -0.01 -0.03 111 6 0.00 0.00 0.05 0.02 0.00 0.05 -0.01 0.02 -0.08 112 6 0.01 -0.03 0.04 -0.01 0.03 -0.06 0.01 0.04 -0.08 113 6 0.02 0.05 -0.06 0.00 0.04 -0.08 -0.01 -0.03 0.03 114 6 0.02 0.06 -0.04 0.01 -0.10 0.02 -0.01 -0.03 0.03 115 6 0.02 -0.05 0.01 0.03 -0.04 0.01 0.01 0.09 -0.02 116 6 0.01 -0.05 -0.02 -0.04 0.06 0.01 0.00 0.07 0.00 117 6 0.01 0.09 0.04 -0.02 0.09 0.01 -0.02 0.03 0.02 118 6 0.03 0.05 0.04 0.01 -0.05 -0.09 0.01 -0.05 -0.04 119 6 0.03 -0.04 -0.06 0.02 -0.02 -0.06 0.01 0.00 -0.02 120 6 0.00 -0.01 -0.07 -0.03 0.01 0.04 -0.02 -0.01 -0.06 121 6 -0.02 -0.02 -0.01 -0.04 -0.01 -0.02 -0.03 0.01 -0.02 122 6 -0.01 -0.01 0.03 0.01 -0.02 0.02 0.00 -0.01 0.05 123 6 -0.01 -0.02 -0.01 -0.03 0.03 -0.01 -0.01 -0.05 -0.01 124 6 -0.02 0.00 0.01 0.02 -0.03 -0.01 -0.03 0.03 -0.01 125 6 0.00 -0.02 -0.02 0.00 0.01 0.03 0.03 -0.02 -0.08 126 6 -0.02 -0.02 0.01 0.04 -0.01 -0.03 -0.01 0.04 0.08 127 6 0.01 0.01 0.01 0.00 -0.02 0.03 0.02 -0.02 0.01 128 6 0.01 0.00 0.00 0.06 0.02 -0.01 0.02 -0.01 0.01 129 6 0.00 -0.02 0.00 -0.06 -0.04 -0.02 -0.03 -0.07 -0.07 130 6 0.02 0.03 0.01 0.03 0.04 0.04 0.04 0.08 0.04 131 1 0.02 -0.10 0.17 0.03 -0.09 0.08 0.03 -0.09 0.16 132 1 0.00 -0.03 0.13 -0.07 -0.03 -0.07 -0.02 0.00 0.04 133 1 0.02 -0.19 0.05 -0.05 0.11 -0.04 0.02 -0.17 0.03 134 1 0.00 -0.15 -0.01 0.04 -0.08 -0.04 -0.03 -0.01 -0.02 135 1 0.03 -0.10 -0.12 -0.03 0.07 0.07 0.04 -0.05 -0.10 136 1 -0.01 -0.04 -0.08 0.06 -0.01 -0.10 -0.05 0.05 0.22 137 1 0.03 0.08 -0.07 -0.04 -0.07 0.13 -0.01 -0.08 0.10 138 1 0.03 0.09 -0.04 0.08 0.06 0.00 -0.02 -0.12 0.05 139 1 0.01 0.06 0.04 -0.09 -0.12 -0.02 -0.07 -0.21 -0.12 140 1 0.06 0.12 0.12 0.07 0.07 0.13 0.05 0.11 0.08 141 1 0.00 0.02 -0.12 -0.07 0.04 0.07 0.02 0.01 0.03 142 1 0.03 0.09 -0.18 0.04 0.09 -0.08 -0.04 -0.08 0.16 143 1 0.05 0.21 -0.05 -0.06 -0.11 0.04 -0.04 -0.18 0.03 144 1 0.01 0.13 0.01 0.05 0.10 0.04 0.02 -0.01 -0.02 145 1 0.04 0.09 0.12 -0.03 -0.07 -0.06 -0.04 -0.03 -0.10 146 1 0.00 0.03 0.07 0.06 -0.01 0.08 0.05 0.05 0.24 147 1 0.01 -0.09 0.07 -0.04 0.07 -0.14 0.02 -0.09 0.10 148 1 0.03 -0.10 0.04 0.07 -0.07 -0.01 0.01 -0.10 0.04 149 1 0.01 -0.07 -0.04 -0.09 0.15 0.02 0.04 -0.21 -0.11 150 1 0.04 -0.13 -0.12 0.06 -0.08 -0.13 -0.04 0.10 0.07 151 6 0.00 0.03 0.00 0.01 0.02 0.01 -0.02 0.02 -0.01 152 6 -0.01 0.00 0.00 -0.03 0.00 0.01 0.00 0.01 0.00 153 6 0.00 -0.02 0.00 -0.01 -0.02 -0.02 0.01 -0.01 0.01 154 6 -0.02 0.02 -0.01 -0.01 0.00 -0.02 -0.01 0.02 0.00 155 6 0.02 -0.02 0.00 0.04 0.00 -0.02 0.00 -0.02 0.01 156 6 0.00 0.02 -0.01 0.02 0.01 0.00 -0.01 0.01 0.00 157 1 0.01 -0.02 0.00 0.02 -0.02 -0.02 0.01 -0.03 0.01 158 1 -0.03 0.04 0.00 -0.02 0.01 0.01 -0.01 0.04 -0.01 159 1 0.04 -0.06 0.01 0.05 -0.01 -0.01 0.02 -0.07 0.02 160 1 0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 161 6 0.01 -0.01 0.02 0.02 0.00 0.01 0.02 -0.04 0.01 162 6 -0.01 0.00 0.01 -0.03 -0.01 0.02 0.01 0.00 -0.01 163 1 0.02 -0.03 0.03 0.02 0.00 0.02 0.01 -0.09 0.02 164 1 0.00 -0.01 0.02 0.01 0.00 0.01 0.01 -0.06 0.01 165 1 0.02 -0.05 0.02 -0.01 -0.04 0.03 0.02 -0.07 0.00 166 1 -0.03 0.08 0.01 -0.05 0.04 0.03 -0.01 0.06 -0.02 110 111 112 A A A Frequencies -- 544.8021 547.1167 549.3203 Red. masses -- 6.0310 5.7716 5.5155 Frc consts -- 1.0547 1.0179 0.9806 %ModelSys -- 15.0422 11.5498 4.7712 %RealSys -- 84.9578 88.4502 95.2288 IR Inten -- 13.1745 1.5416 0.4374 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.02 0.01 0.04 -0.09 -0.03 -0.03 0.09 2 6 -0.01 0.00 0.00 -0.04 -0.02 0.10 0.02 0.01 -0.08 3 6 -0.01 -0.02 0.03 -0.01 0.02 -0.02 0.01 -0.05 0.01 4 6 0.01 0.00 0.02 0.00 0.04 -0.05 0.00 -0.02 -0.01 5 6 0.04 0.11 0.01 -0.01 -0.08 -0.02 0.01 0.02 0.01 6 6 -0.02 -0.13 0.02 0.02 0.07 -0.02 0.02 0.00 0.01 7 6 0.00 0.08 0.06 0.00 0.01 -0.01 0.01 -0.02 0.01 8 6 0.00 0.07 0.06 0.01 0.00 0.02 0.00 -0.04 0.00 9 6 -0.01 -0.02 -0.08 0.03 0.02 0.06 0.00 0.00 0.06 10 6 0.02 0.02 0.04 0.00 -0.03 -0.06 -0.03 -0.04 -0.06 11 6 0.01 0.01 0.05 0.00 -0.03 0.07 0.00 0.00 0.02 12 6 0.00 0.00 0.03 -0.01 -0.01 0.03 -0.01 0.01 0.05 13 6 0.00 0.05 -0.03 -0.03 0.09 -0.04 -0.02 0.08 -0.05 14 6 0.03 -0.05 0.05 0.00 -0.06 0.08 0.02 -0.07 0.07 15 6 0.01 0.03 -0.01 0.00 0.05 0.02 0.01 0.04 0.01 16 6 0.00 0.07 0.00 0.01 0.04 0.02 0.01 0.04 -0.01 17 6 -0.02 0.00 0.00 0.01 -0.01 0.01 0.02 -0.08 -0.09 18 6 -0.02 -0.02 0.00 0.00 -0.03 -0.01 -0.01 0.11 0.04 19 6 -0.01 0.03 0.07 0.00 0.03 0.04 0.00 0.00 -0.06 20 6 0.00 0.00 0.06 0.01 0.04 0.06 -0.01 -0.01 -0.05 21 6 0.02 -0.03 -0.02 0.01 0.02 0.07 0.00 -0.03 -0.04 22 6 -0.01 -0.02 -0.04 0.00 0.04 -0.03 0.00 -0.07 0.05 23 6 -0.01 -0.01 -0.06 0.02 -0.03 0.00 -0.01 0.01 -0.01 24 6 -0.02 -0.03 -0.04 0.02 -0.04 0.01 -0.01 0.01 -0.02 25 6 0.00 -0.08 0.03 0.01 0.04 -0.06 -0.01 0.02 -0.01 26 6 -0.01 0.06 0.03 -0.02 -0.06 -0.05 0.00 0.04 0.00 27 6 0.00 -0.03 -0.04 -0.03 0.01 0.01 0.00 0.03 -0.01 28 6 0.00 -0.04 -0.05 -0.03 0.00 0.02 0.00 0.02 -0.01 29 6 -0.01 0.02 -0.01 -0.01 -0.06 -0.02 0.00 -0.04 -0.05 30 6 -0.01 0.00 -0.07 0.00 -0.05 0.05 0.01 -0.01 0.02 31 6 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0.05 0.05 0.01 0.05 0.03 50 6 -0.03 -0.01 0.10 -0.01 0.01 -0.03 0.01 0.03 -0.01 51 6 -0.02 0.00 0.02 -0.02 0.01 0.02 -0.01 0.00 0.01 52 6 -0.02 0.00 -0.01 -0.02 0.01 0.01 -0.01 -0.01 0.01 53 6 -0.01 -0.01 -0.04 0.01 -0.03 -0.04 0.00 0.02 -0.07 54 6 0.00 -0.01 -0.04 0.00 -0.06 -0.02 0.00 -0.06 -0.01 55 6 0.02 0.00 0.01 0.02 0.01 0.01 0.02 0.01 -0.01 56 6 0.02 0.02 0.02 0.02 0.02 0.01 0.02 0.01 -0.01 57 6 0.03 0.04 0.01 0.02 0.06 0.03 -0.01 -0.07 0.01 58 6 0.04 0.04 0.04 0.01 0.05 0.04 0.00 0.01 0.07 59 6 0.03 0.00 0.01 0.02 0.00 0.02 -0.03 0.00 -0.02 60 6 0.03 0.00 0.01 0.03 -0.01 0.01 -0.02 0.01 -0.02 61 6 0.00 0.02 -0.06 0.00 0.03 0.04 0.00 -0.02 -0.02 62 6 0.00 0.02 -0.01 0.00 0.05 -0.02 0.00 -0.05 0.05 63 6 -0.01 0.00 0.02 0.02 0.00 -0.01 -0.01 0.00 0.01 64 6 0.00 0.03 -0.01 0.02 0.01 0.00 -0.01 -0.01 0.02 65 6 0.00 -0.06 0.06 0.00 0.03 -0.04 0.00 0.03 0.02 66 6 0.00 0.02 0.07 -0.01 -0.09 -0.06 0.00 0.04 0.02 67 6 0.04 0.02 0.01 0.00 0.00 -0.01 -0.01 -0.01 0.00 68 6 0.04 0.02 0.03 0.01 0.01 0.00 -0.01 0.00 0.00 69 6 0.00 0.00 -0.06 0.00 -0.05 -0.06 0.00 -0.05 -0.03 70 6 0.00 0.00 -0.09 0.00 -0.01 0.03 0.00 -0.03 0.01 71 6 0.02 0.00 0.02 0.02 0.01 0.03 0.01 -0.01 0.01 72 6 0.02 0.00 0.00 0.02 0.01 0.01 0.01 -0.02 0.01 73 6 0.00 0.02 0.03 0.00 0.03 0.04 0.00 -0.03 0.06 74 6 0.00 0.01 0.03 0.00 0.06 0.02 0.01 0.05 0.00 75 6 -0.02 0.01 0.01 -0.02 0.01 0.01 -0.01 0.01 -0.01 76 6 -0.02 0.02 0.02 -0.02 0.02 0.01 -0.01 0.01 -0.01 77 6 0.00 -0.04 -0.01 0.00 -0.06 -0.02 0.01 0.07 -0.03 78 6 0.00 -0.05 -0.03 0.00 -0.06 -0.03 0.00 0.00 -0.07 79 6 -0.03 0.01 0.01 -0.02 0.00 0.02 0.02 -0.01 -0.01 80 6 -0.03 0.00 0.00 -0.03 0.00 0.02 0.02 0.00 -0.02 81 6 -0.03 -0.02 0.06 -0.01 -0.03 -0.05 0.00 0.03 0.03 82 6 -0.01 -0.03 0.04 -0.01 -0.05 0.01 0.00 0.06 -0.05 83 6 0.01 -0.01 -0.06 -0.02 -0.03 0.01 0.01 0.01 -0.02 84 6 0.02 -0.03 -0.04 -0.02 -0.04 0.01 0.01 0.01 -0.02 85 6 0.03 0.08 -0.08 0.00 -0.03 0.04 0.00 -0.03 0.00 86 6 0.02 -0.02 -0.07 0.03 0.09 0.05 0.00 -0.04 -0.01 87 6 0.00 -0.03 -0.04 0.03 0.00 0.01 0.00 0.02 0.00 88 6 0.00 -0.04 -0.05 0.03 0.00 0.01 0.00 0.01 0.00 89 6 0.03 0.00 0.06 0.02 0.05 0.05 0.00 0.04 0.03 90 6 0.03 -0.01 0.09 0.01 0.02 -0.02 -0.01 0.03 -0.02 91 6 0.02 -0.03 -0.03 -0.01 -0.03 -0.06 -0.02 0.02 -0.02 92 6 0.01 -0.04 -0.01 -0.02 -0.03 -0.04 -0.02 0.03 -0.03 93 6 0.01 -0.01 -0.03 -0.01 -0.02 -0.04 0.00 0.02 -0.07 94 6 0.00 0.00 -0.04 -0.01 -0.06 -0.02 0.00 -0.06 -0.01 95 6 0.00 -0.02 -0.04 0.00 -0.02 -0.03 0.02 -0.04 0.02 96 6 -0.01 -0.03 -0.04 -0.01 -0.03 -0.03 0.03 -0.04 0.01 97 6 -0.03 0.04 0.01 -0.01 0.06 0.02 0.01 -0.08 0.02 98 6 -0.03 0.05 0.04 -0.01 0.05 0.04 0.00 0.00 0.08 99 6 -0.02 -0.02 -0.02 0.00 -0.02 -0.03 -0.02 0.01 0.04 100 6 -0.02 -0.01 -0.01 0.00 -0.01 -0.03 -0.02 0.00 0.05 101 6 -0.02 -0.02 -0.02 -0.01 0.02 0.07 0.00 -0.04 -0.04 102 6 0.01 -0.01 -0.05 0.00 0.04 -0.03 -0.01 -0.07 0.05 103 6 0.01 -0.03 0.02 0.01 0.02 -0.02 -0.01 -0.04 0.01 104 6 -0.02 -0.01 0.02 0.00 0.05 -0.05 0.00 -0.02 0.00 105 6 -0.01 -0.09 0.03 0.00 0.04 -0.06 0.01 0.02 -0.01 106 6 0.02 0.07 0.03 0.01 -0.06 -0.05 0.00 0.04 0.01 107 6 0.01 0.08 0.06 0.00 0.01 -0.01 0.00 -0.02 0.01 108 6 0.00 0.07 0.06 -0.01 0.00 0.02 0.00 -0.04 0.00 109 6 0.01 0.01 -0.01 0.01 -0.06 -0.02 -0.01 -0.04 -0.05 110 6 0.00 0.00 -0.06 0.00 -0.05 0.05 -0.01 -0.01 0.02 111 6 -0.01 0.01 0.05 0.00 -0.03 0.07 0.00 0.00 0.02 112 6 0.00 0.00 0.03 0.01 -0.01 0.03 0.01 0.01 0.05 113 6 0.01 -0.05 0.02 0.00 -0.02 0.03 0.00 -0.01 0.09 114 6 -0.01 0.00 -0.03 -0.01 0.07 -0.03 0.01 0.07 0.03 115 6 -0.01 0.03 -0.01 0.00 0.05 0.02 -0.01 0.04 0.00 116 6 0.01 0.08 0.00 0.00 0.04 0.02 0.00 0.04 -0.02 117 6 -0.01 0.00 -0.03 -0.01 -0.04 -0.03 0.01 0.08 0.00 118 6 -0.01 0.00 -0.03 0.00 -0.02 -0.02 0.00 -0.03 -0.08 119 6 0.01 0.03 0.07 0.01 0.03 0.04 0.00 0.00 -0.06 120 6 0.00 0.00 0.06 0.00 0.04 0.06 0.01 -0.01 -0.04 121 6 -0.01 0.01 -0.02 -0.01 0.04 -0.09 0.03 -0.03 0.09 122 6 0.02 0.00 0.00 0.04 -0.02 0.10 -0.01 0.02 -0.08 123 6 -0.04 0.12 0.01 0.00 -0.08 -0.02 -0.01 0.02 0.01 124 6 0.01 -0.13 0.02 -0.02 0.07 -0.02 -0.01 0.00 0.01 125 6 0.00 -0.02 -0.08 -0.02 0.02 0.06 0.00 0.00 0.06 126 6 -0.02 0.02 0.04 0.00 -0.03 -0.06 0.02 -0.04 -0.06 127 6 0.01 0.06 -0.03 0.04 0.09 -0.04 0.01 0.07 -0.05 128 6 -0.03 -0.04 0.05 -0.01 -0.06 0.08 -0.04 -0.07 0.06 129 6 0.02 -0.01 0.00 -0.01 -0.01 0.01 -0.03 -0.08 -0.09 130 6 0.02 -0.01 0.00 -0.01 -0.03 -0.01 0.02 0.11 0.04 131 1 0.01 0.01 -0.03 0.04 -0.05 0.16 -0.03 0.08 -0.16 132 1 -0.03 0.00 -0.10 -0.04 0.04 -0.23 0.05 -0.03 0.17 133 1 -0.05 0.20 -0.01 0.01 -0.21 0.02 0.00 0.04 0.02 134 1 0.04 -0.32 -0.02 -0.01 0.12 -0.02 -0.01 -0.01 0.01 135 1 0.03 -0.09 -0.19 -0.02 0.02 0.07 -0.02 0.05 0.13 136 1 -0.01 0.02 0.02 0.03 -0.04 -0.20 0.02 -0.06 -0.10 137 1 0.03 0.09 -0.08 0.05 0.15 -0.10 0.04 0.13 -0.14 138 1 -0.04 -0.10 0.08 -0.04 -0.17 0.13 -0.06 -0.15 0.09 139 1 -0.01 -0.11 -0.03 -0.01 -0.03 0.00 -0.05 -0.17 -0.14 140 1 0.00 -0.07 -0.08 -0.01 -0.07 -0.04 0.05 0.20 0.13 141 1 0.02 0.00 -0.09 0.05 0.03 -0.23 -0.05 -0.03 0.18 142 1 -0.01 0.01 -0.03 -0.06 -0.05 0.16 0.05 0.07 -0.15 143 1 0.06 0.18 -0.01 -0.03 -0.20 0.01 0.01 0.05 0.02 144 1 -0.07 -0.31 -0.02 0.02 0.12 -0.02 0.02 -0.01 0.01 145 1 -0.04 -0.09 -0.19 0.03 0.02 0.07 0.02 0.04 0.13 146 1 0.02 0.02 0.04 -0.03 -0.03 -0.20 -0.03 -0.06 -0.11 147 1 -0.02 0.09 -0.08 -0.03 0.15 -0.09 -0.04 0.14 -0.14 148 1 0.03 -0.10 0.08 0.02 -0.17 0.13 0.03 -0.17 0.10 149 1 0.00 -0.09 -0.02 0.01 -0.04 0.00 0.03 -0.18 -0.14 150 1 0.00 -0.08 -0.08 0.01 -0.08 -0.04 -0.03 0.21 0.13 151 6 -0.02 -0.01 -0.01 0.00 0.02 0.00 0.01 -0.01 0.00 152 6 0.02 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 153 6 0.01 0.01 0.02 0.00 -0.02 -0.01 -0.01 0.01 0.00 154 6 0.00 0.01 0.02 -0.01 0.01 -0.01 0.01 -0.02 0.00 155 6 -0.03 -0.01 0.02 0.03 -0.01 -0.01 0.00 0.01 0.00 156 6 -0.02 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 157 1 -0.02 0.01 0.02 0.02 -0.03 -0.01 -0.01 0.02 -0.01 158 1 0.01 0.01 -0.01 -0.02 0.03 0.00 0.01 -0.02 0.00 159 1 -0.04 -0.02 0.02 0.04 -0.04 0.00 -0.02 0.04 -0.01 160 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 161 6 0.01 -0.04 0.00 0.00 0.01 0.00 -0.01 0.02 -0.01 162 6 0.03 0.01 -0.02 -0.02 0.00 0.01 0.00 0.00 0.00 163 1 -0.02 -0.06 -0.04 0.01 0.03 0.01 -0.01 0.04 -0.01 164 1 0.05 -0.11 0.00 0.00 0.04 0.00 -0.01 0.03 -0.01 165 1 0.04 -0.03 -0.02 -0.03 0.02 0.01 -0.01 0.03 0.00 166 1 0.02 0.06 -0.03 -0.01 -0.05 0.01 0.00 -0.01 0.01 113 114 115 A A A Frequencies -- 551.8354 552.6458 556.2264 Red. masses -- 9.2447 7.6127 9.9506 Frc consts -- 1.6587 1.3699 1.8139 %ModelSys -- 15.9001 12.7724 13.0882 %RealSys -- 84.0999 87.2276 86.9118 IR Inten -- 0.3793 0.3752 0.3225 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 0.05 -0.02 -0.05 0.07 -0.02 -0.09 0.00 0.00 2 6 0.09 0.02 0.07 -0.02 0.05 0.04 -0.07 0.01 -0.02 3 6 0.06 0.01 0.03 0.01 -0.01 0.00 -0.03 0.00 -0.03 4 6 -0.04 0.04 -0.01 -0.02 0.01 -0.02 -0.06 0.00 0.01 5 6 -0.07 -0.02 0.02 0.01 0.02 0.06 -0.10 0.03 0.00 6 6 0.00 0.03 0.02 0.05 -0.03 0.06 -0.11 0.02 0.01 7 6 0.01 -0.01 -0.02 0.04 -0.02 0.00 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Frequencies -- 581.2767 584.3665 588.7352 Red. masses -- 7.4700 7.4163 8.1832 Frc consts -- 1.4871 1.4921 1.6711 %ModelSys -- 19.5738 8.0297 24.1831 %RealSys -- 80.4262 91.9703 75.8169 IR Inten -- 0.5724 0.2082 0.3504 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.04 0.01 0.08 -0.02 0.05 0.04 0.03 -0.01 2 6 -0.03 -0.01 -0.03 -0.06 0.01 -0.05 -0.02 0.03 0.04 3 6 -0.04 0.06 -0.03 -0.07 0.01 0.03 -0.02 0.05 -0.04 4 6 0.09 0.02 0.02 0.00 -0.06 0.05 0.01 0.04 -0.01 5 6 0.09 -0.05 0.02 0.01 0.00 0.01 0.03 -0.02 0.00 6 6 -0.07 0.05 0.02 0.02 0.00 0.00 0.03 0.00 0.01 7 6 -0.09 0.00 0.04 0.01 -0.07 -0.05 0.01 0.05 0.01 8 6 0.02 -0.03 0.01 -0.08 0.01 -0.03 -0.02 -0.03 -0.05 9 6 0.03 0.00 -0.03 -0.07 0.03 0.05 -0.01 0.05 0.03 10 6 0.01 0.03 0.01 0.08 -0.01 -0.06 -0.02 0.01 -0.04 11 6 -0.01 0.03 -0.02 0.10 0.04 -0.01 -0.02 -0.01 0.04 12 6 -0.06 0.03 0.01 -0.06 0.01 0.07 0.02 -0.03 0.06 13 6 -0.04 -0.03 0.03 -0.06 -0.01 0.02 0.06 -0.02 -0.05 14 6 0.07 0.03 -0.02 0.03 0.01 -0.02 0.01 -0.04 -0.04 15 6 0.06 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0.17 133 1 -0.05 0.08 0.03 0.02 0.13 -0.03 -0.02 0.01 0.02 134 1 0.07 -0.04 0.06 0.00 0.21 0.02 0.04 -0.17 0.01 135 1 -0.02 0.11 0.03 0.02 -0.08 -0.23 -0.03 0.08 0.04 136 1 -0.01 0.10 -0.04 0.02 0.01 -0.16 0.02 0.10 0.16 137 1 -0.03 -0.07 0.02 -0.04 -0.05 0.01 -0.02 0.17 -0.11 138 1 0.04 -0.14 0.01 0.04 0.03 -0.04 0.08 0.19 -0.08 139 1 0.00 0.02 0.03 0.02 -0.03 0.04 -0.09 -0.22 -0.11 140 1 -0.02 0.02 0.04 -0.02 -0.09 -0.04 0.01 -0.16 -0.12 141 1 -0.04 -0.06 -0.01 0.00 0.00 -0.09 -0.02 0.10 -0.14 142 1 -0.06 0.00 0.02 0.05 0.07 -0.24 0.03 0.06 0.03 143 1 0.07 0.07 0.02 -0.07 -0.25 0.03 -0.05 -0.08 -0.01 144 1 -0.04 -0.09 -0.02 -0.01 -0.19 -0.02 0.05 0.11 -0.02 145 1 0.02 0.02 0.04 0.01 0.02 0.16 -0.02 -0.08 -0.06 146 1 0.03 0.01 0.09 -0.01 -0.04 0.07 -0.02 -0.11 -0.22 147 1 -0.05 -0.09 0.11 -0.02 0.12 -0.04 -0.01 -0.19 0.15 148 1 0.01 -0.04 -0.02 0.02 0.04 0.04 0.05 -0.20 0.10 149 1 0.02 0.12 -0.03 0.03 -0.02 -0.06 -0.06 0.20 0.09 150 1 0.04 0.05 0.04 -0.02 0.10 0.02 0.04 0.12 0.08 151 6 0.02 0.02 -0.02 0.07 0.04 -0.02 0.02 0.01 -0.01 152 6 0.04 0.02 -0.01 0.06 0.05 0.01 0.02 0.01 0.00 153 6 -0.01 0.00 0.07 -0.03 0.01 0.14 0.00 0.00 0.04 154 6 -0.07 -0.01 0.02 -0.13 -0.04 0.01 -0.04 0.00 0.00 155 6 -0.07 -0.04 0.01 -0.11 -0.05 0.00 -0.03 -0.02 0.00 156 6 -0.02 -0.01 -0.07 -0.03 -0.03 -0.14 -0.01 0.00 -0.04 157 1 -0.03 0.01 0.07 -0.02 -0.01 0.14 0.00 -0.02 0.04 158 1 -0.05 0.01 -0.05 -0.08 -0.03 -0.10 -0.03 0.00 -0.03 159 1 -0.03 -0.02 0.06 -0.03 -0.03 0.11 0.00 -0.03 0.03 160 1 -0.02 0.00 -0.07 -0.03 -0.06 -0.13 -0.01 -0.02 -0.04 161 6 0.06 -0.02 0.02 0.09 0.02 0.03 0.03 0.00 0.01 162 6 0.05 0.02 -0.02 0.07 0.02 -0.02 0.02 0.01 -0.01 163 1 0.03 0.02 -0.08 0.09 0.03 0.02 0.03 0.01 0.00 164 1 0.16 -0.17 0.02 0.10 0.05 0.03 0.03 0.00 0.01 165 1 0.10 -0.05 -0.01 0.11 -0.06 -0.01 0.03 0.00 -0.01 166 1 0.02 0.12 -0.01 0.06 0.06 -0.01 0.02 0.00 0.00 128 129 130 A A A Frequencies -- 600.9697 601.9508 602.8828 Red. masses -- 6.4821 6.8970 6.0252 Frc consts -- 1.3793 1.4724 1.2903 %ModelSys -- 8.8786 8.9212 28.9755 %RealSys -- 91.1214 91.0788 71.0245 IR Inten -- 1.1027 0.2862 3.9083 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.01 0.04 0.03 -0.02 -0.02 0.01 0.01 2 6 0.04 -0.01 -0.03 -0.01 0.01 0.03 0.04 0.01 -0.01 3 6 0.03 -0.01 -0.02 0.00 0.00 -0.02 0.03 0.01 -0.03 4 6 -0.01 0.03 -0.02 -0.03 -0.06 0.01 -0.03 -0.04 0.01 5 6 -0.01 0.02 0.00 -0.01 0.02 0.00 -0.03 0.00 0.01 6 6 -0.02 -0.01 0.02 0.02 -0.03 0.00 0.03 -0.01 0.00 7 6 -0.01 0.05 0.03 0.02 -0.05 -0.02 0.02 -0.08 -0.02 8 6 0.03 0.00 0.02 -0.01 0.03 0.03 -0.03 0.04 0.03 9 6 0.04 0.00 0.00 -0.02 0.01 0.01 -0.05 0.01 -0.04 10 6 -0.04 0.00 0.01 0.00 0.00 0.00 0.06 0.03 0.02 11 6 -0.04 -0.01 0.08 0.01 0.00 0.04 0.04 0.02 -0.08 12 6 0.03 0.02 -0.07 0.00 -0.01 0.00 -0.05 -0.03 0.07 13 6 0.04 -0.03 0.00 0.01 -0.05 0.02 -0.05 0.00 0.01 14 6 -0.03 0.02 -0.03 -0.04 0.01 -0.04 0.06 0.00 0.00 15 6 -0.02 -0.03 0.00 -0.02 -0.11 0.04 0.04 0.00 0.01 16 6 0.00 0.06 0.03 0.03 0.08 0.03 -0.05 -0.05 0.01 17 6 0.00 0.02 0.01 0.05 -0.01 -0.03 -0.05 0.01 0.02 18 6 0.03 -0.01 0.01 -0.03 0.04 0.00 0.04 -0.02 0.00 19 6 0.02 0.06 0.08 -0.03 -0.01 -0.05 0.03 0.01 0.02 20 6 -0.02 -0.01 -0.10 0.02 0.02 0.06 -0.02 -0.01 -0.07 21 6 -0.01 -0.02 -0.04 0.02 -0.01 0.05 -0.01 -0.02 0.01 22 6 0.02 -0.04 0.06 0.01 0.02 -0.05 0.02 -0.01 0.01 23 6 0.01 0.03 0.01 -0.01 0.00 0.00 -0.01 0.03 0.01 24 6 0.01 0.01 0.03 -0.02 0.03 -0.01 -0.02 0.05 0.01 25 6 -0.02 -0.03 0.01 -0.02 0.00 -0.02 -0.03 0.02 0.01 26 6 -0.02 -0.03 0.00 0.02 0.03 -0.01 0.02 0.00 0.01 27 6 0.01 -0.02 -0.03 0.01 0.05 -0.01 0.02 0.05 0.01 28 6 0.02 0.02 -0.01 -0.01 -0.01 -0.05 -0.02 -0.03 -0.04 29 6 0.02 -0.03 -0.05 -0.01 0.01 -0.01 -0.02 0.05 0.04 30 6 -0.03 0.00 0.02 0.00 0.01 -0.01 0.04 0.01 -0.05 31 6 -0.02 0.01 -0.03 0.01 0.01 -0.01 0.01 -0.02 0.07 32 6 0.00 -0.03 0.09 0.01 0.01 0.01 -0.03 0.00 -0.02 33 6 0.03 0.02 -0.06 0.01 0.06 -0.07 -0.04 -0.01 0.01 34 6 -0.01 -0.05 0.00 -0.01 -0.03 0.02 0.05 0.04 -0.04 35 6 -0.01 0.00 -0.02 0.01 0.08 0.00 0.03 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-0.01 0.01 0.07 0.00 0.01 -0.09 0.01 55 6 -0.03 -0.01 0.02 -0.01 -0.04 0.00 0.02 0.00 0.02 56 6 -0.01 0.03 0.02 0.01 0.03 0.00 -0.02 0.00 0.02 57 6 0.00 0.06 0.01 0.00 -0.13 -0.02 0.00 0.02 -0.02 58 6 0.01 0.00 -0.02 0.00 0.06 0.11 0.05 -0.01 -0.05 59 6 0.01 0.06 0.04 -0.01 0.04 0.01 0.04 0.08 0.04 60 6 -0.02 0.03 -0.04 -0.01 0.03 -0.01 -0.01 0.04 -0.05 61 6 0.01 -0.02 -0.10 0.00 0.03 0.05 0.00 -0.01 -0.02 62 6 0.00 -0.07 0.07 0.01 0.07 -0.06 0.01 -0.02 0.00 63 6 -0.03 0.00 0.03 0.02 0.02 0.01 0.00 -0.01 0.02 64 6 0.00 0.05 0.00 0.01 0.02 0.01 0.00 0.02 -0.01 65 6 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.01 0.02 -0.04 66 6 -0.01 -0.02 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.04 67 6 -0.02 0.01 -0.01 0.00 0.01 0.00 0.00 0.03 -0.03 68 6 -0.03 -0.02 -0.03 -0.02 -0.02 -0.03 -0.02 -0.02 -0.06 69 6 -0.01 -0.09 -0.07 -0.01 -0.02 0.00 -0.01 0.06 0.05 70 6 0.01 -0.02 0.10 0.01 -0.01 -0.01 0.03 0.01 -0.04 71 6 0.03 0.00 0.02 0.01 -0.01 0.01 0.03 0.01 -0.01 72 6 0.00 0.01 -0.01 -0.03 0.00 0.00 0.01 0.00 0.02 73 6 0.01 0.01 -0.05 0.00 0.03 -0.11 -0.01 -0.01 0.08 74 6 -0.01 -0.11 0.03 0.00 -0.08 -0.01 0.02 0.08 0.01 75 6 0.01 0.02 -0.02 0.01 -0.02 -0.01 -0.01 0.03 0.00 76 6 0.01 -0.01 -0.03 -0.03 0.01 -0.01 -0.03 -0.02 0.00 77 6 -0.01 -0.08 -0.02 -0.01 0.14 -0.01 -0.03 -0.04 0.00 78 6 -0.01 0.00 0.01 0.00 -0.04 -0.13 0.01 0.01 0.03 79 6 0.00 -0.03 0.00 0.04 -0.05 -0.04 0.00 -0.07 -0.03 80 6 0.02 -0.02 0.03 -0.01 -0.01 0.04 -0.01 -0.04 0.05 81 6 0.01 0.02 0.09 -0.02 -0.02 -0.04 -0.03 0.00 0.04 82 6 -0.04 0.07 -0.07 0.00 -0.06 0.06 0.00 0.01 -0.01 83 6 -0.03 0.02 -0.04 0.01 -0.01 -0.03 0.01 0.01 -0.03 84 6 -0.02 -0.08 0.03 0.00 -0.02 -0.02 -0.02 -0.03 0.01 85 6 0.00 0.03 0.00 0.01 0.00 0.00 -0.01 -0.01 0.01 86 6 -0.01 0.04 0.01 0.01 0.01 0.00 0.02 0.05 0.01 87 6 -0.02 -0.05 -0.02 0.00 -0.01 0.00 -0.01 -0.03 0.03 88 6 -0.02 0.03 0.03 -0.01 0.00 0.01 -0.02 0.00 0.06 89 6 -0.02 0.09 0.08 -0.02 0.02 0.02 -0.03 -0.03 -0.03 90 6 0.02 0.02 -0.10 0.00 0.01 0.00 0.02 -0.01 0.04 91 6 0.02 0.01 -0.06 0.01 0.02 -0.04 0.02 -0.01 0.02 92 6 0.00 -0.03 0.06 -0.03 0.02 0.00 0.00 0.00 -0.04 93 6 0.00 -0.01 0.05 -0.03 -0.04 0.10 0.00 0.03 -0.07 94 6 0.01 0.10 -0.03 0.00 0.08 0.00 0.00 -0.07 0.01 95 6 0.01 -0.04 0.03 0.02 0.07 0.02 0.00 -0.04 0.00 96 6 0.01 -0.02 0.02 -0.03 -0.06 0.03 -0.02 0.03 0.01 97 6 0.03 0.07 0.02 -0.02 -0.13 0.00 -0.02 0.03 0.01 98 6 0.02 0.00 -0.02 0.05 0.05 0.14 0.02 -0.03 -0.03 99 6 0.01 0.00 -0.05 0.04 0.03 0.07 0.01 0.06 0.02 100 6 0.03 0.03 0.00 -0.01 -0.01 -0.09 -0.01 0.03 -0.05 101 6 0.04 0.00 -0.05 -0.03 0.01 0.01 0.01 0.02 -0.04 102 6 -0.01 -0.03 0.05 0.02 0.03 -0.05 0.04 0.01 0.02 103 6 -0.03 -0.02 0.04 0.03 -0.02 0.04 0.03 0.00 0.06 104 6 0.02 0.12 -0.05 0.00 0.00 0.01 -0.02 0.08 0.00 105 6 0.00 -0.04 0.00 -0.01 0.00 -0.01 -0.03 0.02 0.01 106 6 0.00 -0.05 -0.01 -0.01 0.00 -0.01 -0.01 -0.06 0.01 107 6 0.02 0.10 0.03 0.00 0.02 -0.01 0.02 0.02 -0.01 108 6 -0.02 -0.03 -0.02 -0.01 0.01 0.00 0.00 -0.01 -0.03 109 6 -0.02 -0.06 -0.08 0.00 -0.01 -0.02 0.00 0.01 0.02 110 6 0.03 -0.01 0.06 0.03 0.00 0.01 0.02 -0.01 -0.01 111 6 0.03 -0.02 0.10 0.02 -0.02 0.06 0.00 -0.01 -0.03 112 6 -0.02 0.06 -0.09 -0.04 -0.01 -0.01 -0.02 -0.02 0.04 113 6 -0.01 0.01 -0.03 -0.02 0.04 -0.06 -0.01 -0.05 0.05 114 6 0.01 -0.06 0.02 0.03 -0.03 0.02 0.02 0.05 -0.04 115 6 0.02 0.04 -0.02 0.04 -0.10 0.02 0.02 0.05 -0.03 116 6 0.01 0.02 0.00 -0.05 0.10 0.00 -0.01 -0.05 -0.04 117 6 -0.02 -0.04 0.00 -0.04 0.07 0.02 -0.02 0.00 -0.01 118 6 -0.03 0.00 0.01 0.03 -0.07 -0.08 -0.01 0.03 0.02 119 6 -0.03 0.02 0.06 0.04 -0.04 -0.07 0.00 -0.04 -0.02 120 6 0.04 -0.03 -0.03 -0.04 0.02 0.13 -0.01 -0.02 0.04 121 6 0.04 -0.03 0.00 -0.05 0.02 -0.01 -0.02 -0.02 0.02 122 6 -0.04 -0.02 -0.01 0.03 -0.01 0.03 0.01 -0.01 -0.01 123 6 0.02 0.00 -0.02 0.00 0.01 -0.01 0.00 -0.03 -0.02 124 6 0.02 0.03 0.00 0.00 0.00 -0.01 0.02 0.04 -0.02 125 6 -0.04 -0.01 0.05 -0.02 0.00 0.03 -0.02 -0.01 0.00 126 6 0.05 -0.05 -0.02 0.03 -0.03 -0.02 0.00 -0.01 -0.01 127 6 -0.04 0.01 -0.01 -0.04 -0.01 0.01 0.00 0.06 -0.02 128 6 0.01 0.01 0.00 0.07 -0.01 -0.01 -0.01 -0.03 0.05 129 6 0.01 0.00 -0.01 -0.08 -0.01 -0.04 0.01 -0.01 0.00 130 6 -0.03 0.01 0.01 0.07 0.04 0.00 0.02 -0.01 -0.01 131 1 -0.07 0.05 -0.09 0.03 0.01 -0.13 0.01 0.02 -0.19 132 1 0.07 0.02 0.00 -0.12 0.01 -0.26 -0.04 0.00 -0.11 133 1 0.05 -0.28 0.04 -0.01 -0.05 -0.02 -0.01 -0.23 -0.03 134 1 0.04 -0.22 -0.03 0.00 -0.04 -0.02 0.03 -0.05 -0.03 135 1 -0.06 0.03 0.06 -0.02 0.00 0.02 -0.02 0.03 0.08 136 1 0.09 -0.04 -0.18 0.06 -0.01 -0.10 -0.01 0.03 0.08 137 1 -0.09 -0.10 0.15 -0.06 0.07 0.01 0.01 0.12 -0.06 138 1 0.00 -0.10 0.10 0.13 0.14 -0.02 -0.02 -0.12 0.13 139 1 0.00 -0.03 -0.03 -0.14 -0.13 -0.02 0.03 0.13 0.10 140 1 -0.06 -0.02 -0.06 0.13 0.07 0.12 0.04 0.09 0.08 141 1 -0.08 -0.01 0.21 0.06 0.01 -0.09 -0.06 0.03 0.15 142 1 0.05 -0.01 0.06 -0.01 -0.01 0.07 0.04 0.00 0.11 143 1 -0.03 -0.03 0.02 0.00 0.17 0.01 -0.02 0.15 0.02 144 1 -0.04 -0.09 -0.01 0.06 0.08 0.04 0.08 0.15 0.05 145 1 0.05 0.00 -0.09 -0.04 -0.04 -0.06 -0.09 -0.06 -0.07 146 1 -0.09 0.02 -0.13 -0.01 -0.03 -0.08 0.10 -0.01 0.12 147 1 0.08 -0.07 0.09 0.01 0.00 -0.01 -0.10 0.03 -0.11 148 1 -0.04 0.07 -0.03 -0.07 0.22 -0.15 0.08 0.04 -0.10 149 1 0.01 -0.13 -0.08 0.08 -0.16 -0.07 -0.09 0.07 -0.02 150 1 0.06 -0.17 -0.15 -0.06 0.02 0.04 0.07 -0.02 -0.06 151 6 0.02 0.01 -0.01 0.04 0.02 -0.01 0.07 0.04 -0.01 152 6 0.02 0.02 0.00 0.03 0.02 0.00 0.06 0.05 0.01 153 6 -0.01 0.00 0.04 -0.02 0.00 0.07 -0.03 0.00 0.14 154 6 -0.04 0.00 0.00 -0.07 -0.02 0.01 -0.14 -0.03 0.01 155 6 -0.03 -0.02 0.00 -0.06 -0.03 0.00 -0.10 -0.06 -0.01 156 6 -0.01 0.00 -0.04 -0.01 -0.01 -0.08 -0.02 -0.02 -0.14 157 1 0.00 -0.01 0.04 -0.01 0.01 0.07 -0.01 -0.01 0.14 158 1 -0.03 0.00 -0.03 -0.05 -0.01 -0.05 -0.09 -0.02 -0.10 159 1 0.00 -0.03 0.04 -0.01 -0.01 0.06 -0.01 -0.04 0.12 160 1 -0.01 -0.02 -0.04 -0.02 -0.02 -0.07 -0.03 -0.06 -0.13 161 6 0.03 -0.01 0.01 0.05 0.01 0.02 0.10 0.01 0.03 162 6 0.02 0.00 -0.01 0.04 0.01 -0.01 0.07 0.02 -0.02 163 1 0.03 -0.01 0.00 0.05 0.03 -0.01 0.10 0.03 0.01 164 1 0.05 -0.03 0.01 0.08 -0.01 0.02 0.11 0.03 0.03 165 1 0.03 -0.03 0.00 0.06 -0.03 -0.01 0.11 -0.08 -0.01 166 1 0.02 0.02 -0.01 0.03 0.05 0.00 0.05 0.08 -0.01 131 132 133 A A A Frequencies -- 603.1599 607.7298 609.6840 Red. masses -- 6.3770 6.1629 6.0039 Frc consts -- 1.3669 1.3411 1.3149 %ModelSys -- 14.8258 4.8288 7.6650 %RealSys -- 85.1742 95.1712 92.3350 IR Inten -- 1.5149 0.0970 0.7683 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.02 0.03 0.00 0.03 0.02 0.05 0.02 0.02 2 6 -0.06 0.03 -0.01 -0.03 0.03 -0.01 0.00 0.03 0.01 3 6 -0.06 0.00 0.02 -0.02 -0.04 0.02 -0.04 0.03 0.10 4 6 0.04 -0.06 0.02 -0.06 -0.02 -0.04 0.01 0.08 0.05 5 6 0.03 -0.03 -0.03 -0.06 0.01 -0.05 -0.03 0.01 0.01 6 6 -0.03 0.01 -0.04 0.06 -0.01 -0.05 -0.03 0.01 0.00 7 6 -0.04 -0.04 -0.01 0.06 0.01 -0.03 0.01 0.08 -0.06 8 6 0.06 0.03 0.06 0.03 0.04 0.02 -0.03 0.03 -0.10 9 6 0.06 -0.02 -0.01 0.03 -0.03 0.00 0.01 0.03 -0.01 10 6 -0.05 0.00 0.03 0.00 -0.03 0.02 0.05 0.01 -0.02 11 6 -0.05 -0.02 0.03 -0.04 -0.07 -0.04 0.02 -0.05 -0.01 12 6 0.04 -0.01 -0.02 -0.02 -0.07 0.01 0.05 -0.08 0.00 13 6 0.04 0.02 0.00 -0.05 0.01 0.01 0.03 -0.02 -0.04 14 6 -0.07 0.00 0.02 -0.02 0.00 0.02 -0.06 -0.04 -0.03 15 6 -0.06 -0.03 0.00 0.02 -0.03 0.10 -0.05 0.02 -0.01 16 6 0.06 -0.02 -0.01 -0.01 0.04 0.09 -0.04 0.03 0.02 17 6 0.07 0.01 0.03 0.02 0.00 0.02 -0.05 -0.04 0.03 18 6 -0.05 -0.03 -0.01 0.05 0.00 0.01 0.03 -0.02 0.05 19 6 -0.06 -0.01 -0.06 0.02 0.08 0.01 0.05 -0.07 0.00 20 6 0.07 0.03 0.04 0.04 0.07 -0.05 0.02 -0.04 0.02 21 6 0.07 0.02 -0.01 0.05 0.04 -0.03 -0.02 0.02 -0.09 22 6 -0.05 0.01 0.01 0.01 -0.02 0.09 -0.06 0.04 0.00 23 6 -0.06 0.01 0.01 0.01 0.00 0.02 -0.03 0.02 -0.03 24 6 0.02 0.05 -0.01 -0.03 -0.02 0.02 0.04 -0.05 0.01 25 6 0.03 0.04 0.00 -0.05 -0.03 -0.03 0.05 -0.08 0.02 26 6 -0.03 -0.01 0.01 0.04 0.03 -0.03 0.04 -0.08 -0.03 27 6 -0.02 0.02 -0.01 0.02 0.02 0.01 0.03 -0.05 -0.01 28 6 0.04 0.00 -0.02 -0.01 0.00 0.02 -0.04 0.03 0.04 29 6 0.05 0.02 0.04 -0.01 0.02 0.08 -0.06 0.03 0.00 30 6 -0.05 -0.02 -0.06 -0.05 -0.04 -0.03 -0.02 0.02 0.09 31 6 -0.06 -0.03 -0.03 -0.02 0.00 0.02 -0.02 0.01 0.04 32 6 0.03 -0.05 0.04 0.03 0.02 -0.04 0.03 0.01 -0.01 33 6 0.03 -0.01 -0.03 0.03 0.06 -0.07 0.05 -0.04 -0.01 34 6 -0.04 0.04 -0.05 0.06 0.05 -0.01 -0.01 0.05 -0.05 35 6 -0.01 0.02 0.00 0.04 0.03 -0.02 0.00 0.02 0.00 36 6 0.04 -0.02 0.00 -0.04 -0.04 -0.02 -0.01 0.01 0.01 37 6 0.04 0.01 -0.01 -0.06 -0.06 -0.01 -0.02 0.05 0.05 38 6 -0.05 0.03 -0.01 -0.04 -0.06 -0.07 0.04 -0.06 -0.01 39 6 -0.04 0.03 0.03 -0.04 -0.03 -0.05 0.02 0.01 0.01 40 6 0.06 0.00 -0.04 0.02 0.01 0.03 -0.02 0.01 -0.04 41 6 0.05 -0.02 0.01 0.02 0.01 0.04 -0.02 0.00 0.07 42 6 -0.06 -0.02 0.01 0.02 0.05 -0.06 -0.02 -0.01 0.02 43 6 -0.06 -0.01 -0.04 0.02 0.02 -0.02 -0.01 -0.01 0.00 44 6 0.02 -0.04 -0.02 -0.01 0.01 0.00 0.01 0.03 -0.03 45 6 0.03 -0.07 0.00 -0.01 0.01 0.00 0.04 0.06 -0.02 46 6 -0.01 0.01 -0.01 0.01 -0.01 0.01 0.03 0.05 0.01 47 6 -0.01 0.03 0.01 0.00 -0.01 0.00 0.01 0.02 0.03 48 6 0.04 0.00 0.00 -0.02 -0.02 -0.02 -0.02 -0.03 -0.01 49 6 0.02 -0.02 -0.04 -0.02 -0.05 -0.05 -0.04 0.00 -0.01 50 6 -0.07 0.02 0.05 -0.02 0.00 0.04 -0.02 0.00 -0.08 51 6 -0.05 0.05 0.04 0.00 0.02 -0.02 -0.01 0.01 -0.03 52 6 0.05 0.08 -0.06 0.01 0.00 0.03 0.01 0.01 0.02 53 6 0.06 0.01 0.02 0.03 -0.05 0.06 0.02 0.01 -0.01 54 6 -0.02 -0.02 0.03 0.03 -0.04 0.02 0.00 -0.04 0.02 55 6 -0.02 0.00 0.02 0.01 -0.02 -0.01 0.01 -0.01 0.00 56 6 0.02 0.01 0.02 -0.01 0.02 -0.01 0.00 -0.01 -0.01 57 6 0.02 -0.03 0.00 -0.04 0.05 0.02 -0.01 -0.05 -0.01 58 6 -0.05 0.00 0.01 -0.03 0.05 0.05 0.01 0.02 0.03 59 6 -0.04 -0.02 -0.01 -0.02 0.00 0.03 0.00 0.00 -0.02 60 6 0.06 -0.01 0.03 0.00 -0.03 -0.02 -0.01 0.01 0.01 61 6 0.06 0.00 0.00 0.00 -0.04 -0.05 0.00 -0.01 -0.05 62 6 -0.04 0.00 -0.01 0.00 -0.07 0.06 0.00 -0.02 0.00 63 6 -0.05 0.00 0.05 -0.01 0.01 -0.02 0.01 -0.02 0.00 64 6 0.02 0.05 0.01 0.01 0.01 0.00 -0.01 0.03 -0.03 65 6 0.01 0.01 -0.01 0.00 -0.01 0.02 0.00 -0.04 0.01 66 6 -0.02 0.00 -0.01 0.00 0.02 0.02 0.00 -0.03 0.01 67 6 -0.03 -0.02 -0.01 0.00 -0.02 0.00 -0.01 0.02 0.04 68 6 0.04 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.03 0.00 69 6 0.04 0.02 0.02 0.00 0.07 0.05 0.00 -0.03 0.00 70 6 -0.03 0.00 -0.02 0.00 0.04 -0.05 0.00 0.00 0.06 71 6 -0.05 -0.04 -0.06 0.00 0.02 -0.01 0.01 0.01 -0.01 72 6 0.05 -0.08 0.06 -0.02 0.00 0.03 -0.01 0.01 0.01 73 6 0.04 0.00 0.01 0.00 0.03 -0.03 0.00 0.00 0.04 74 6 -0.01 0.02 0.00 0.00 0.01 -0.02 0.00 0.05 0.00 75 6 -0.03 0.00 -0.02 -0.01 -0.03 -0.01 0.00 -0.01 0.00 76 6 0.00 -0.01 -0.02 0.02 0.03 -0.01 0.00 0.00 -0.01 77 6 0.00 0.01 0.00 0.00 -0.03 -0.02 0.00 0.06 0.00 78 6 -0.04 0.00 -0.02 0.00 -0.03 -0.02 0.00 0.00 -0.04 79 6 -0.04 0.03 0.01 0.02 0.00 0.04 0.00 0.01 0.00 80 6 0.06 0.01 -0.02 0.00 -0.02 -0.01 0.01 0.01 0.01 81 6 0.06 0.01 -0.01 -0.02 0.01 0.03 0.02 0.00 0.06 82 6 -0.04 0.02 0.00 -0.01 0.05 -0.07 0.03 -0.01 0.02 83 6 -0.05 0.01 -0.03 -0.01 0.00 0.03 0.03 0.01 -0.03 84 6 0.02 -0.05 0.02 0.02 -0.02 0.02 -0.04 -0.04 0.01 85 6 0.03 0.03 0.01 0.02 0.01 0.00 -0.03 0.06 -0.02 86 6 -0.02 0.01 0.02 -0.01 -0.02 0.00 -0.03 0.04 0.01 87 6 -0.04 0.00 0.02 -0.02 0.02 0.01 -0.03 -0.04 -0.01 88 6 0.04 -0.01 0.02 0.01 0.00 0.02 0.04 0.02 0.03 89 6 0.03 -0.02 0.01 0.01 -0.05 -0.06 0.04 -0.01 -0.02 90 6 -0.07 -0.02 -0.01 0.02 -0.01 0.03 0.02 -0.01 -0.08 91 6 -0.05 0.02 0.05 0.02 -0.01 0.02 0.02 0.00 0.04 92 6 0.05 0.05 -0.05 -0.03 0.03 -0.04 -0.03 0.01 -0.01 93 6 0.06 -0.02 -0.03 -0.04 -0.04 0.05 -0.02 0.01 -0.02 94 6 -0.02 -0.01 -0.02 -0.03 -0.04 0.02 -0.01 -0.05 0.02 95 6 -0.03 -0.01 -0.01 -0.03 0.04 -0.02 0.01 0.02 -0.01 96 6 0.03 0.01 0.00 0.03 -0.05 -0.02 0.01 0.01 0.01 97 6 0.01 0.00 -0.01 0.04 0.05 0.02 0.00 -0.06 -0.02 98 6 -0.05 0.02 0.01 0.04 0.04 0.04 -0.01 0.01 0.02 99 6 -0.04 -0.02 -0.02 0.04 -0.03 -0.05 -0.02 0.00 0.00 100 6 0.06 -0.01 0.01 -0.02 0.01 0.03 0.02 0.00 -0.04 101 6 0.06 -0.02 0.01 -0.05 0.04 -0.01 0.02 0.02 -0.08 102 6 -0.04 0.00 -0.02 -0.01 -0.02 0.09 0.06 0.03 0.00 103 6 -0.05 0.00 0.01 0.02 -0.03 0.00 0.04 0.04 0.08 104 6 0.05 0.06 -0.02 0.06 -0.03 -0.03 0.00 0.06 0.06 105 6 0.03 -0.03 0.00 0.04 -0.04 -0.03 -0.05 -0.07 0.02 106 6 -0.05 -0.01 -0.01 -0.04 0.04 -0.03 -0.05 -0.06 -0.03 107 6 -0.04 0.02 -0.02 -0.06 0.02 -0.03 0.00 0.07 -0.06 108 6 0.07 -0.01 -0.05 -0.03 0.03 0.01 0.03 0.03 -0.10 109 6 0.06 0.00 -0.03 0.01 0.02 0.09 0.06 0.03 0.01 110 6 -0.05 0.03 0.03 0.05 -0.04 -0.02 0.02 0.02 0.09 111 6 -0.06 0.02 -0.05 0.03 -0.07 -0.05 -0.02 -0.04 -0.02 112 6 0.05 -0.02 0.06 0.01 -0.07 0.01 -0.05 -0.07 0.01 113 6 0.04 0.01 0.02 -0.03 0.05 -0.06 -0.05 -0.03 0.00 114 6 -0.05 0.00 0.02 -0.05 0.06 -0.01 0.02 0.06 -0.06 115 6 -0.06 0.01 0.01 -0.02 -0.03 0.09 0.05 0.01 -0.01 116 6 0.06 0.01 0.00 0.01 0.03 0.09 0.05 0.01 0.02 117 6 0.04 0.02 0.03 0.05 -0.07 -0.01 0.02 0.06 0.06 118 6 -0.05 -0.03 0.00 0.04 -0.05 -0.06 -0.05 -0.04 0.00 119 6 -0.05 0.00 0.04 0.00 0.08 0.01 -0.05 -0.07 -0.01 120 6 0.05 -0.04 -0.01 -0.03 0.07 -0.06 -0.03 -0.03 0.01 121 6 0.05 -0.02 -0.02 -0.01 0.03 0.02 -0.05 0.02 0.02 122 6 -0.07 -0.02 0.01 0.04 0.03 -0.01 0.01 0.03 0.00 123 6 0.06 0.01 0.02 0.06 0.00 -0.05 0.03 0.01 0.01 124 6 -0.04 0.00 0.02 -0.06 0.00 -0.05 0.03 0.00 0.00 125 6 0.07 0.01 0.01 -0.04 -0.03 -0.01 0.00 0.03 -0.01 126 6 -0.06 0.01 -0.03 0.01 -0.03 0.02 -0.05 0.02 -0.02 127 6 0.05 -0.01 0.00 0.05 0.00 0.01 -0.03 -0.03 -0.04 128 6 -0.07 0.00 -0.01 0.02 0.00 0.02 0.05 -0.04 -0.03 129 6 0.07 -0.02 -0.03 -0.03 0.01 0.02 0.04 -0.04 0.03 130 6 -0.04 0.04 0.00 -0.05 0.00 0.01 -0.03 -0.02 0.04 131 1 -0.09 0.03 0.01 0.04 0.01 0.07 0.02 0.03 -0.17 132 1 0.09 0.06 -0.03 -0.02 -0.05 0.16 -0.06 0.06 -0.11 133 1 0.10 -0.07 0.10 0.09 0.02 0.00 0.02 -0.19 -0.01 134 1 -0.07 -0.12 0.09 -0.09 0.02 0.00 0.02 -0.22 0.04 135 1 0.09 0.00 0.17 -0.04 -0.01 0.04 0.01 0.06 0.19 136 1 -0.12 -0.04 0.09 0.02 0.05 0.13 -0.06 0.08 0.13 137 1 0.10 -0.01 -0.11 0.06 0.17 -0.11 -0.05 0.08 -0.07 138 1 -0.10 0.03 -0.11 0.02 0.15 -0.14 0.08 0.02 -0.05 139 1 0.09 -0.06 -0.13 -0.03 -0.16 -0.13 0.06 0.01 0.03 140 1 -0.08 0.10 -0.06 -0.07 -0.20 -0.11 -0.04 0.08 0.06 141 1 0.12 -0.06 -0.02 0.01 -0.04 0.13 0.06 0.06 -0.14 142 1 -0.09 -0.01 -0.07 -0.03 0.03 0.03 -0.01 0.05 -0.20 143 1 0.08 0.04 -0.10 -0.09 0.02 0.01 -0.04 -0.23 -0.01 144 1 -0.04 0.17 -0.08 0.10 0.00 0.00 -0.05 -0.25 0.03 145 1 0.06 -0.03 -0.18 0.03 -0.03 0.03 0.00 0.05 0.20 146 1 -0.09 0.05 -0.05 -0.02 0.04 0.10 0.06 0.07 0.11 147 1 0.08 0.09 0.04 -0.05 0.18 -0.12 0.06 0.08 -0.06 148 1 -0.10 0.04 0.08 0.00 0.16 -0.15 -0.07 0.02 -0.04 149 1 0.10 0.06 0.14 0.01 -0.18 -0.15 -0.06 -0.01 0.01 150 1 -0.11 -0.04 0.10 0.05 -0.20 -0.11 0.06 0.07 0.05 151 6 0.05 0.02 -0.01 -0.01 -0.01 0.00 -0.03 -0.01 0.00 152 6 0.04 0.03 0.01 0.00 -0.01 0.00 -0.02 -0.01 -0.01 153 6 -0.02 0.00 0.09 0.00 0.00 -0.01 0.01 -0.01 -0.03 154 6 -0.08 -0.03 0.01 0.02 0.00 0.00 0.03 0.02 0.00 155 6 -0.06 -0.03 -0.01 0.01 0.01 0.00 0.03 0.01 0.01 156 6 -0.01 -0.02 -0.09 0.00 0.00 0.02 0.00 0.01 0.04 157 1 -0.01 0.01 0.08 -0.01 0.02 -0.02 0.01 -0.03 -0.03 158 1 -0.05 -0.02 -0.06 0.01 0.00 0.01 0.02 0.02 0.03 159 1 -0.01 -0.01 0.07 -0.01 0.02 -0.01 0.01 -0.02 -0.02 160 1 -0.02 -0.03 -0.08 0.00 0.01 0.01 0.01 0.01 0.04 161 6 0.06 0.01 0.02 -0.01 0.00 0.00 -0.02 -0.02 0.00 162 6 0.04 0.01 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 163 1 0.06 0.01 0.00 -0.01 -0.01 -0.01 -0.02 -0.04 -0.01 164 1 0.08 0.01 0.02 -0.01 -0.02 0.00 -0.01 -0.05 0.00 165 1 0.08 -0.06 0.00 0.00 -0.02 0.00 -0.04 0.04 -0.01 166 1 0.03 0.06 0.00 -0.02 0.04 0.00 0.00 -0.06 0.00 134 135 136 A A A Frequencies -- 610.3188 615.3830 620.0033 Red. masses -- 6.0003 5.5744 6.2716 Frc consts -- 1.3168 1.2438 1.4204 %ModelSys -- 9.9303 11.8900 4.4740 %RealSys -- 90.0697 88.1100 95.5260 IR Inten -- 0.0036 0.0988 5.8109 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.01 0.01 0.01 0.01 0.00 -0.03 0.00 0.00 2 6 0.01 -0.01 0.00 -0.01 0.01 0.00 -0.07 0.02 -0.01 3 6 0.01 -0.07 0.09 -0.01 0.00 -0.01 -0.04 0.02 -0.01 4 6 0.00 0.01 0.00 0.00 0.06 -0.04 0.09 0.01 0.02 5 6 0.00 0.02 0.00 0.02 0.00 -0.01 0.08 -0.03 0.04 6 6 0.00 -0.02 0.00 0.01 0.00 0.01 -0.11 0.03 0.04 7 6 0.00 -0.03 -0.01 -0.01 0.06 0.04 -0.10 0.00 0.03 8 6 -0.01 0.07 0.08 0.00 0.01 0.04 0.06 -0.03 0.01 9 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.08 -0.04 -0.02 10 6 0.01 -0.01 0.01 -0.01 0.01 0.02 -0.02 0.00 0.02 11 6 0.00 0.00 0.08 0.00 0.01 0.08 -0.04 0.00 -0.03 12 6 -0.02 -0.01 0.03 0.00 0.07 -0.09 -0.04 0.00 -0.01 13 6 -0.01 0.00 0.01 0.00 -0.01 0.00 -0.03 -0.01 0.03 14 6 0.01 0.00 0.00 0.00 0.02 -0.01 0.08 0.04 0.00 15 6 0.00 -0.08 0.03 0.02 0.03 -0.01 0.07 -0.02 0.05 16 6 0.00 0.07 0.02 0.02 0.05 0.02 -0.09 0.02 0.05 17 6 -0.01 0.00 -0.01 0.01 0.02 0.01 -0.10 -0.05 0.00 18 6 0.01 0.01 0.00 0.00 -0.01 0.00 0.05 0.02 0.04 19 6 0.02 0.00 0.01 0.00 0.08 0.08 0.06 -0.02 -0.01 20 6 0.00 0.01 0.09 0.01 0.02 -0.07 0.00 0.00 -0.02 21 6 0.00 0.01 -0.08 0.03 -0.02 -0.04 0.00 -0.01 -0.01 22 6 0.01 0.02 -0.06 -0.01 -0.06 0.09 -0.04 0.00 0.00 23 6 0.00 0.00 -0.02 -0.01 0.01 -0.01 0.00 -0.03 0.00 24 6 0.00 -0.01 -0.01 0.01 0.02 -0.01 0.08 0.00 -0.02 25 6 0.01 0.07 -0.03 -0.01 -0.05 0.01 0.08 0.05 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0.06 -0.12 0.03 0.05 -0.11 0.03 0.07 -0.12 0.05 160 1 0.02 -0.06 -0.01 0.01 -0.05 -0.01 0.01 -0.07 -0.02 161 6 0.00 0.01 0.01 0.00 0.01 0.01 0.01 0.03 0.00 162 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 163 1 0.00 0.05 -0.02 0.00 0.07 -0.02 0.01 0.11 -0.04 164 1 0.01 0.01 0.01 0.01 0.02 0.00 0.02 0.04 0.00 165 1 -0.12 0.32 -0.04 -0.10 0.32 -0.04 -0.13 0.40 -0.05 166 1 0.11 -0.40 0.02 0.11 -0.38 0.02 0.13 -0.46 0.03 146 147 148 A A A Frequencies -- 640.3471 642.3024 643.0045 Red. masses -- 4.2921 8.4554 6.9125 Frc consts -- 1.0369 2.0552 1.6839 %ModelSys -- 42.6079 21.4144 8.2998 %RealSys -- 57.3921 78.5856 91.7002 IR Inten -- 2.5057 0.1992 0.3438 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 0.01 -0.01 -0.04 -0.01 -0.08 -0.01 -0.01 2 6 -0.03 0.03 0.00 0.00 -0.04 -0.01 0.05 -0.02 0.00 3 6 -0.01 -0.02 0.00 0.00 0.02 -0.02 0.05 -0.03 0.00 4 6 0.00 -0.01 -0.01 0.01 -0.02 0.01 -0.08 -0.04 -0.01 5 6 0.00 0.00 0.01 0.02 -0.01 -0.03 -0.07 0.04 -0.04 6 6 -0.01 0.00 0.01 0.02 0.00 -0.03 0.08 -0.05 -0.04 7 6 0.00 -0.01 0.01 -0.01 -0.02 0.01 0.07 0.03 -0.01 8 6 -0.01 0.00 0.02 0.03 0.01 0.02 -0.04 0.03 0.01 9 6 -0.03 0.02 0.00 0.05 -0.05 0.00 -0.04 0.00 0.01 10 6 0.01 0.02 -0.01 -0.03 -0.03 0.03 0.06 -0.01 0.00 11 6 0.01 0.00 0.00 -0.03 0.00 -0.03 0.04 -0.01 -0.01 12 6 -0.03 0.00 0.03 0.02 -0.03 0.05 -0.06 0.02 -0.04 13 6 -0.02 0.01 0.04 0.04 -0.03 -0.05 -0.08 -0.01 0.03 14 6 0.03 0.03 0.01 -0.06 -0.05 -0.03 0.06 0.04 -0.01 15 6 0.00 -0.06 0.01 -0.05 -0.01 0.00 0.07 0.04 0.03 16 6 0.00 -0.06 -0.01 0.02 -0.04 -0.02 -0.08 -0.05 0.03 17 6 0.02 0.01 0.00 0.02 0.02 -0.01 -0.07 -0.05 0.00 18 6 0.00 -0.01 -0.03 -0.06 0.00 -0.03 0.08 0.01 0.03 19 6 -0.02 -0.01 -0.04 -0.05 -0.01 -0.02 0.06 -0.03 -0.05 20 6 0.01 0.01 0.02 0.00 0.01 0.02 -0.06 0.01 0.00 21 6 0.03 -0.04 0.03 -0.01 0.06 0.02 -0.04 0.04 0.06 22 6 -0.01 -0.03 -0.02 0.02 0.05 0.03 0.08 0.04 0.00 23 6 -0.02 0.02 -0.05 0.02 0.03 0.06 0.06 0.06 0.00 24 6 0.00 -0.03 -0.01 -0.01 0.06 0.04 -0.03 0.05 0.02 25 6 0.00 0.02 -0.03 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-0.01 44 6 0.02 0.12 -0.05 -0.04 -0.04 -0.06 -0.04 -0.03 -0.01 45 6 0.01 -0.05 0.01 0.00 -0.04 -0.01 -0.03 0.01 0.03 46 6 0.00 -0.06 0.00 0.01 0.00 -0.02 0.03 -0.02 0.03 47 6 0.02 0.09 0.05 -0.04 0.03 0.04 0.02 0.02 0.01 48 6 0.01 0.03 0.02 -0.01 0.02 0.03 0.00 0.03 0.02 49 6 -0.01 0.00 -0.04 0.03 -0.03 -0.01 -0.01 0.03 0.04 50 6 0.01 0.00 -0.06 -0.02 -0.01 0.00 0.01 0.00 -0.05 51 6 0.02 0.02 0.07 -0.05 -0.07 -0.08 -0.01 -0.01 0.01 52 6 -0.02 0.05 -0.02 0.05 -0.09 0.04 -0.01 -0.01 0.01 53 6 -0.01 0.02 -0.03 0.04 0.02 -0.04 -0.01 -0.01 0.00 54 6 0.02 0.03 -0.02 -0.03 0.00 -0.02 0.03 0.03 -0.04 55 6 0.02 -0.01 0.01 -0.01 0.03 -0.05 0.02 -0.01 0.00 56 6 0.00 0.01 0.02 0.05 -0.07 -0.06 -0.01 0.00 -0.01 57 6 0.00 0.01 0.02 0.02 0.04 0.02 -0.03 -0.03 -0.02 58 6 -0.01 0.01 0.03 -0.01 0.03 0.00 0.03 0.03 0.02 59 6 -0.02 0.03 0.02 0.04 -0.04 -0.03 0.03 -0.03 -0.01 60 6 0.01 0.00 -0.07 0.00 -0.02 0.02 0.00 -0.01 0.04 61 6 0.01 -0.02 -0.03 0.01 -0.01 -0.03 0.00 0.00 0.02 62 6 -0.02 -0.04 0.09 0.06 -0.05 0.10 0.02 0.03 -0.06 63 6 -0.02 0.03 -0.06 0.03 0.06 0.05 0.00 -0.01 0.03 64 6 0.02 0.03 -0.06 -0.04 0.17 -0.03 0.02 0.03 -0.01 65 6 0.04 -0.04 0.01 -0.10 -0.03 0.03 -0.02 -0.01 -0.05 66 6 0.02 -0.04 0.00 -0.06 -0.06 0.01 -0.02 -0.02 -0.05 67 6 0.01 0.06 0.05 -0.02 0.09 0.04 -0.04 0.04 0.01 68 6 0.00 0.02 0.03 -0.03 0.03 0.01 0.00 0.04 0.02 69 6 0.01 -0.06 -0.09 -0.04 -0.04 -0.06 -0.01 -0.06 -0.09 70 6 0.03 -0.01 0.03 -0.09 -0.01 0.01 -0.02 0.00 0.03 71 6 0.02 -0.03 -0.01 -0.05 0.06 0.13 -0.01 0.02 0.07 72 6 -0.02 -0.03 0.01 0.04 0.09 -0.05 0.03 0.04 -0.01 73 6 -0.03 0.01 0.01 0.07 0.00 0.00 0.02 0.04 -0.02 74 6 0.00 -0.02 0.02 -0.02 0.00 0.00 -0.01 -0.03 0.04 75 6 -0.02 0.01 -0.02 -0.03 -0.02 0.04 -0.03 -0.03 0.02 76 6 -0.03 -0.02 -0.02 0.02 0.05 0.05 0.03 0.03 0.02 77 6 -0.03 -0.01 -0.01 0.07 -0.03 -0.02 0.02 0.04 0.03 78 6 -0.03 0.03 0.01 0.08 0.02 0.01 0.02 -0.03 -0.01 79 6 -0.02 -0.02 -0.01 0.05 0.05 0.04 -0.01 0.00 0.00 80 6 0.00 -0.02 -0.01 -0.01 0.00 -0.10 0.00 -0.01 0.01 81 6 0.00 0.00 0.04 -0.04 0.02 0.07 0.00 0.00 -0.04 82 6 -0.02 0.00 0.03 0.01 0.02 0.03 -0.02 -0.03 0.05 83 6 -0.02 0.03 0.02 0.06 -0.02 -0.08 -0.04 0.05 -0.04 84 6 0.01 0.02 0.02 -0.04 -0.08 -0.04 0.03 0.01 0.00 85 6 -0.01 -0.04 0.00 -0.04 -0.04 0.00 0.02 0.01 0.03 86 6 -0.02 -0.04 -0.01 0.01 -0.06 0.00 -0.03 -0.03 0.03 87 6 -0.01 0.00 -0.01 0.06 0.01 0.00 -0.02 -0.02 0.01 88 6 -0.01 0.02 0.00 0.04 0.06 0.05 0.06 -0.04 0.00 89 6 -0.01 0.00 -0.01 0.00 0.01 -0.07 0.02 0.04 0.02 90 6 0.01 -0.01 -0.03 -0.02 0.01 -0.05 -0.02 0.01 -0.07 91 6 0.00 0.01 0.05 -0.04 -0.07 -0.01 -0.04 -0.03 -0.02 92 6 -0.02 0.00 0.05 0.03 -0.11 0.07 0.05 -0.06 0.03 93 6 -0.01 0.02 -0.04 0.02 0.02 -0.01 0.03 -0.01 0.01 94 6 0.00 0.01 -0.03 -0.02 0.02 0.00 -0.04 0.04 -0.03 95 6 0.01 -0.06 0.03 -0.05 0.00 -0.04 -0.07 -0.01 -0.04 96 6 0.00 -0.03 0.02 -0.04 -0.05 -0.03 0.05 0.00 -0.04 97 6 0.00 0.01 0.02 -0.01 0.01 0.02 0.03 -0.04 -0.02 98 6 0.00 0.01 0.02 0.01 -0.01 0.03 -0.02 0.02 0.02 99 6 0.00 -0.01 -0.05 -0.01 -0.06 -0.04 -0.05 0.01 0.00 100 6 0.01 0.01 -0.05 -0.08 -0.04 0.01 0.01 0.00 -0.02 101 6 0.00 0.03 0.03 -0.07 -0.08 0.00 0.03 0.00 0.06 102 6 -0.02 0.03 0.01 0.05 -0.07 -0.04 -0.06 0.02 -0.01 103 6 0.00 0.00 -0.01 0.04 -0.02 0.01 -0.04 -0.03 0.00 104 6 0.01 -0.03 0.00 -0.03 0.02 -0.01 0.07 -0.04 -0.02 105 6 0.02 0.01 0.01 -0.04 0.04 -0.06 0.05 -0.06 -0.01 106 6 0.00 0.01 0.01 0.04 0.02 -0.04 -0.05 0.06 -0.01 107 6 -0.01 -0.01 0.01 0.03 -0.02 0.01 -0.06 0.05 -0.01 108 6 0.00 0.01 0.02 0.00 -0.03 0.00 0.05 0.02 0.00 109 6 -0.01 0.01 -0.02 0.00 -0.03 0.05 0.06 -0.04 0.01 110 6 0.00 0.01 -0.05 -0.04 -0.06 -0.01 -0.05 -0.03 0.06 111 6 0.00 0.01 -0.01 0.01 0.01 0.00 -0.05 0.00 -0.01 112 6 0.01 -0.01 0.03 0.02 -0.01 0.03 0.07 0.02 -0.05 113 6 0.00 0.06 0.00 0.03 -0.01 -0.09 0.06 0.00 -0.05 114 6 0.01 0.06 0.00 -0.01 0.04 -0.10 -0.09 -0.04 -0.01 115 6 0.01 -0.03 0.01 0.00 -0.08 0.00 -0.08 0.03 0.03 116 6 0.00 -0.05 -0.01 -0.02 -0.03 -0.01 0.07 -0.06 0.03 117 6 0.00 0.04 0.02 -0.01 0.07 0.02 0.09 0.06 0.02 118 6 0.01 0.03 0.01 0.02 0.05 0.04 -0.04 0.01 -0.02 119 6 0.02 -0.01 -0.04 0.03 0.00 -0.02 -0.06 -0.02 -0.06 120 6 0.00 0.01 0.02 -0.03 0.01 0.02 0.05 0.01 0.00 121 6 0.01 -0.02 0.00 -0.05 0.05 0.03 0.07 0.01 0.00 122 6 0.00 -0.02 -0.01 0.06 0.05 0.01 -0.04 0.01 0.01 123 6 0.00 0.00 -0.01 -0.03 -0.01 0.04 0.07 0.04 -0.02 124 6 -0.02 -0.01 -0.01 0.06 0.01 0.04 -0.06 -0.04 -0.02 125 6 0.00 -0.02 0.01 0.04 0.04 0.00 0.07 0.01 0.00 126 6 0.00 -0.02 0.01 0.02 0.03 -0.02 -0.07 0.01 -0.01 127 6 0.00 -0.02 0.00 0.01 0.02 0.06 0.09 -0.01 0.05 128 6 0.01 -0.01 -0.02 -0.02 0.04 0.03 -0.07 0.07 0.01 129 6 0.00 0.01 0.01 -0.04 0.02 0.01 0.06 -0.05 0.01 130 6 0.01 -0.01 -0.02 0.01 -0.02 -0.03 -0.09 0.01 0.03 131 1 0.00 -0.01 0.00 0.08 0.03 -0.05 -0.07 0.08 0.06 132 1 0.00 -0.02 -0.02 -0.09 0.01 -0.02 0.10 0.06 -0.03 133 1 0.00 0.06 -0.01 -0.05 -0.02 0.01 0.11 0.09 0.05 134 1 -0.02 0.04 -0.01 0.08 0.05 0.01 -0.10 -0.10 0.05 135 1 0.00 -0.03 -0.03 0.03 0.06 0.00 0.10 -0.05 0.07 136 1 0.00 -0.03 -0.02 0.01 0.03 -0.01 -0.11 -0.05 -0.01 137 1 0.02 0.01 -0.05 0.03 0.09 -0.02 0.11 -0.13 0.08 138 1 0.02 0.05 -0.05 0.02 0.15 -0.01 -0.14 0.00 -0.07 139 1 0.02 0.09 0.05 -0.04 0.10 0.07 0.14 0.06 -0.06 140 1 0.04 0.04 0.05 0.04 0.01 0.05 -0.10 0.16 0.08 141 1 0.03 0.01 -0.03 0.00 -0.06 0.00 -0.11 0.06 -0.03 142 1 -0.03 0.03 -0.01 -0.01 -0.06 -0.01 0.10 0.05 0.07 143 1 0.00 0.04 0.01 0.03 0.03 -0.04 -0.11 0.11 0.04 144 1 0.00 0.04 0.01 0.02 0.07 -0.05 0.11 -0.10 0.04 145 1 -0.04 0.01 -0.02 0.06 -0.03 -0.05 -0.09 -0.07 0.05 146 1 0.02 0.00 -0.02 -0.04 0.00 0.04 0.09 -0.08 -0.01 147 1 -0.04 0.05 -0.04 0.04 0.07 -0.10 -0.11 -0.13 0.06 148 1 0.02 0.11 -0.04 -0.09 0.02 -0.02 0.12 -0.05 -0.08 149 1 0.00 0.12 0.05 0.03 0.07 0.06 -0.14 0.06 -0.06 150 1 -0.03 0.07 0.07 -0.09 0.01 0.03 0.10 0.14 0.07 151 6 -0.04 0.02 -0.01 0.01 0.02 -0.01 0.01 0.00 0.00 152 6 -0.02 -0.01 -0.01 0.00 0.02 0.00 0.00 0.01 0.01 153 6 0.02 -0.04 -0.03 0.01 -0.03 0.02 0.00 0.00 0.01 154 6 0.01 0.06 0.00 -0.04 0.03 -0.01 -0.01 0.00 0.00 155 6 0.02 -0.01 0.01 0.01 -0.03 0.00 0.00 0.00 0.00 156 6 -0.02 0.03 0.03 0.00 0.03 -0.03 0.00 0.00 -0.01 157 1 0.08 -0.23 0.01 0.06 -0.14 0.04 0.01 0.00 0.01 158 1 0.04 -0.03 0.03 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 159 1 0.06 -0.17 0.00 0.07 -0.12 0.04 0.01 -0.01 0.01 160 1 0.03 -0.05 0.05 0.02 -0.03 -0.02 0.00 -0.01 -0.01 161 6 0.00 -0.04 0.01 0.03 -0.04 0.03 0.01 -0.01 0.00 162 6 0.00 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 163 1 -0.01 -0.08 0.00 0.01 0.02 -0.06 0.01 -0.01 0.01 164 1 0.00 -0.10 0.02 0.10 -0.14 0.03 0.00 0.02 0.00 165 1 -0.16 0.43 -0.07 -0.05 0.14 -0.02 0.01 -0.06 0.01 166 1 0.14 -0.51 0.01 0.07 -0.22 0.00 -0.01 0.02 0.00 149 150 151 A A A Frequencies -- 646.4349 647.3112 651.1422 Red. masses -- 4.7337 5.9954 8.0176 Frc consts -- 1.1655 1.4801 2.0028 %ModelSys -- 17.3478 8.6336 5.1801 %RealSys -- 82.6522 91.3664 94.8199 IR Inten -- 4.3292 1.2086 8.5729 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.05 -0.02 0.01 0.01 -0.02 -0.01 -0.02 2 6 0.04 -0.05 0.03 -0.04 -0.01 0.01 0.02 -0.02 0.01 3 6 0.04 0.02 -0.06 0.00 -0.10 0.05 0.01 0.00 0.00 4 6 0.01 0.06 -0.04 -0.01 0.03 -0.07 -0.02 0.08 -0.04 5 6 0.02 -0.02 0.01 0.02 0.02 -0.02 0.00 0.01 -0.01 6 6 0.02 0.03 0.02 0.02 -0.01 0.00 0.01 0.01 0.01 7 6 -0.01 0.00 0.04 0.01 0.07 0.06 -0.02 0.07 0.04 8 6 -0.02 -0.09 -0.05 0.03 -0.02 0.04 0.00 0.02 0.03 9 6 -0.04 0.01 0.00 0.01 -0.05 -0.03 0.02 -0.01 -0.01 10 6 0.01 0.02 -0.03 -0.04 -0.01 0.04 -0.02 -0.01 0.03 11 6 0.04 0.05 -0.07 -0.03 0.01 -0.06 -0.02 0.01 0.05 12 6 -0.02 0.02 0.06 -0.01 0.04 -0.05 0.01 0.03 -0.03 13 6 0.00 -0.01 0.03 0.00 -0.01 0.04 0.02 0.00 -0.02 14 6 0.04 0.01 -0.01 0.00 0.05 0.00 -0.01 0.00 -0.01 15 6 0.02 -0.07 -0.01 0.01 -0.03 0.03 0.00 0.01 0.00 16 6 0.01 0.03 -0.03 0.02 -0.08 0.00 0.01 0.03 0.01 17 6 -0.01 0.03 0.00 0.04 0.04 0.00 0.00 0.01 0.00 18 6 0.01 0.00 -0.01 -0.01 -0.02 -0.05 0.01 0.00 0.01 19 6 0.01 0.03 0.08 -0.03 0.04 -0.03 0.01 0.04 0.04 20 6 -0.04 -0.02 0.02 0.02 0.06 0.10 -0.02 0.00 -0.03 21 6 -0.03 -0.02 0.03 0.05 0.00 -0.05 0.00 0.00 0.00 22 6 0.02 -0.02 -0.01 0.04 0.00 -0.03 0.02 -0.03 0.08 23 6 0.00 0.00 0.03 0.02 0.03 0.00 0.02 0.05 -0.04 24 6 -0.03 -0.04 0.04 -0.01 -0.04 0.05 0.01 0.09 -0.06 25 6 -0.03 -0.01 0.04 -0.04 0.00 -0.02 -0.01 -0.10 0.02 26 6 -0.02 0.00 0.03 -0.04 -0.01 -0.02 -0.01 -0.12 -0.01 27 6 0.00 -0.01 -0.02 -0.03 -0.06 -0.06 0.02 0.10 0.06 28 6 0.01 0.03 0.01 0.01 0.02 -0.02 0.03 0.07 0.05 29 6 0.02 0.01 0.01 0.03 -0.02 0.02 0.02 -0.04 -0.10 30 6 0.05 0.02 0.05 0.00 -0.03 -0.01 0.00 -0.01 -0.04 31 6 0.02 -0.02 0.02 0.01 -0.01 0.07 -0.01 -0.02 0.08 32 6 -0.03 0.01 -0.07 0.01 -0.03 0.04 0.01 0.00 0.00 33 6 -0.05 0.00 0.01 0.00 0.03 0.01 0.01 0.01 0.01 34 6 -0.02 -0.01 0.01 0.00 0.00 0.04 -0.01 -0.04 0.04 35 6 -0.01 0.09 -0.02 -0.01 0.04 -0.01 -0.03 0.02 0.00 36 6 -0.01 0.00 0.00 -0.01 0.10 0.01 -0.02 0.04 0.01 37 6 0.01 0.00 -0.03 -0.01 -0.01 -0.02 -0.01 -0.06 -0.04 38 6 0.03 0.01 -0.02 -0.05 0.01 -0.02 0.00 -0.02 -0.02 39 6 0.02 -0.02 -0.05 -0.02 -0.01 0.05 -0.01 0.01 0.02 40 6 -0.02 0.00 -0.04 0.02 -0.03 -0.04 -0.02 -0.02 -0.05 41 6 -0.03 0.04 0.01 0.01 0.01 0.02 0.00 -0.02 0.02 42 6 0.00 0.06 -0.03 0.01 0.02 0.00 0.00 -0.04 0.08 43 6 0.03 -0.02 0.01 0.00 0.00 0.01 0.01 0.04 -0.04 44 6 0.02 -0.02 0.01 -0.01 0.01 0.01 0.01 -0.01 -0.01 45 6 -0.01 0.04 -0.04 0.00 0.03 0.03 -0.01 -0.06 0.01 46 6 -0.01 0.00 -0.04 0.00 0.05 0.02 -0.01 -0.06 -0.01 47 6 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.01 0.00 0.01 48 6 -0.01 0.00 -0.01 0.03 -0.03 -0.02 0.01 0.03 0.02 49 6 0.00 -0.01 -0.01 0.01 0.07 0.02 0.00 -0.05 -0.08 50 6 0.01 -0.01 0.00 -0.02 0.04 -0.04 -0.01 -0.02 -0.02 51 6 0.00 0.00 -0.01 -0.03 0.01 -0.06 0.00 -0.01 0.02 52 6 -0.02 -0.01 0.01 -0.03 0.01 -0.04 -0.01 -0.04 0.11 53 6 -0.02 -0.04 0.01 -0.01 -0.01 -0.08 0.02 0.05 -0.07 54 6 -0.01 -0.04 0.00 0.01 -0.09 -0.02 0.01 0.01 -0.03 55 6 0.01 -0.02 0.01 0.04 0.01 -0.01 -0.01 -0.11 0.01 56 6 0.02 0.01 0.01 0.03 -0.02 -0.01 -0.01 -0.13 -0.01 57 6 0.00 -0.05 0.02 0.01 -0.07 0.01 0.01 0.02 0.03 58 6 0.00 0.01 0.06 -0.02 -0.04 0.03 0.01 0.05 0.05 59 6 -0.02 0.01 0.03 -0.03 0.00 0.00 -0.01 -0.05 -0.12 60 6 -0.04 0.01 0.04 -0.01 0.00 0.01 0.00 -0.01 -0.05 61 6 0.00 -0.04 -0.06 0.00 -0.01 -0.05 0.00 -0.01 0.15 62 6 0.00 -0.05 -0.03 0.00 0.00 -0.02 0.00 0.04 -0.03 63 6 -0.03 -0.02 0.02 -0.01 0.00 0.01 -0.01 0.05 -0.04 64 6 -0.03 -0.01 0.01 0.02 0.00 0.01 -0.01 0.00 0.00 65 6 0.00 0.01 0.05 0.00 -0.02 -0.02 0.00 0.00 0.00 66 6 0.00 0.02 0.04 0.00 -0.01 -0.03 0.00 0.01 0.01 67 6 0.02 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 0.01 68 6 0.01 -0.01 -0.02 -0.03 -0.02 -0.02 -0.01 0.03 0.01 69 6 0.00 0.04 0.03 0.00 -0.04 0.04 0.00 0.04 0.04 70 6 0.00 0.02 0.00 0.00 -0.03 0.10 0.00 -0.01 -0.12 71 6 -0.01 0.00 0.00 0.04 0.00 -0.06 0.00 0.00 0.03 72 6 0.02 0.00 0.01 0.03 0.01 -0.03 0.01 -0.04 0.11 73 6 0.00 0.05 -0.02 0.00 -0.04 0.13 0.00 0.06 -0.01 74 6 0.00 0.04 0.01 0.01 0.08 0.03 0.01 0.18 -0.08 75 6 -0.01 -0.02 0.02 -0.03 0.01 -0.01 -0.01 -0.11 0.02 76 6 -0.02 0.02 0.01 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95 6 0.02 0.09 -0.02 0.01 0.03 -0.01 0.03 0.02 -0.01 96 6 0.01 0.00 0.00 0.01 0.10 0.01 0.03 0.03 0.00 97 6 -0.01 -0.05 0.02 -0.01 -0.07 0.01 -0.01 0.02 0.03 98 6 0.00 0.01 0.06 0.02 -0.04 0.03 -0.01 0.05 0.06 99 6 -0.02 -0.02 -0.05 0.02 -0.01 0.04 0.00 0.01 0.02 100 6 0.02 0.00 -0.03 -0.03 -0.03 -0.04 0.01 -0.02 -0.05 101 6 0.03 -0.03 0.03 -0.05 0.01 -0.05 0.00 0.00 0.00 102 6 -0.02 -0.02 -0.01 -0.04 0.01 -0.03 -0.02 -0.03 0.08 103 6 -0.04 0.03 -0.06 -0.01 -0.10 0.04 -0.01 0.00 0.00 104 6 0.00 0.05 -0.03 0.01 0.03 -0.07 0.03 0.08 -0.04 105 6 0.03 -0.01 0.03 0.04 0.00 -0.02 0.00 -0.10 0.01 106 6 0.01 0.00 0.03 0.04 -0.02 -0.02 -0.01 -0.12 -0.01 107 6 0.01 0.00 0.03 0.00 0.07 0.07 0.02 0.07 0.04 108 6 0.01 -0.09 -0.06 -0.04 -0.02 0.04 0.00 0.02 0.02 109 6 -0.01 0.01 0.01 -0.04 -0.02 0.02 -0.02 -0.04 -0.10 110 6 -0.05 0.02 0.06 0.00 -0.03 -0.02 0.00 -0.01 -0.04 111 6 -0.03 0.06 -0.06 0.03 0.01 -0.07 0.02 0.01 0.05 112 6 0.02 0.02 0.06 0.02 0.04 -0.04 -0.01 0.03 -0.04 113 6 0.05 -0.01 0.01 0.00 0.03 0.01 0.00 0.01 0.01 114 6 0.01 -0.02 0.01 0.00 0.01 0.04 0.01 -0.05 0.04 115 6 -0.03 -0.07 -0.01 -0.02 -0.03 0.03 0.00 0.01 0.00 116 6 0.00 0.03 -0.03 -0.03 -0.08 0.00 -0.01 0.03 0.01 117 6 -0.01 0.00 -0.03 0.01 -0.01 -0.02 0.01 -0.05 -0.04 118 6 -0.03 0.01 -0.02 0.05 0.00 -0.02 0.00 -0.01 -0.03 119 6 -0.01 0.04 0.08 0.03 0.03 -0.04 -0.01 0.04 0.04 120 6 0.03 -0.02 0.02 -0.01 0.06 0.10 0.02 0.00 -0.03 121 6 0.02 -0.02 -0.05 0.02 0.00 0.01 0.02 -0.01 -0.02 122 6 -0.04 -0.04 0.03 0.04 -0.02 0.01 -0.02 -0.02 0.01 123 6 -0.01 -0.02 0.02 -0.02 0.03 -0.02 0.00 0.01 -0.01 124 6 -0.02 0.03 0.02 -0.03 -0.01 0.00 0.00 0.01 0.01 125 6 0.05 0.01 0.01 -0.02 -0.04 -0.03 -0.01 -0.01 0.00 126 6 0.00 0.02 -0.03 0.03 -0.01 0.05 0.02 -0.01 0.02 127 6 0.00 -0.01 0.03 0.00 -0.02 0.04 -0.02 0.00 -0.01 128 6 -0.04 0.02 -0.01 0.00 0.04 -0.01 0.00 0.00 -0.01 129 6 0.02 0.03 0.00 -0.04 0.04 0.00 0.00 0.01 0.01 130 6 -0.01 -0.01 -0.01 0.01 -0.02 -0.05 -0.02 0.00 0.02 131 1 -0.04 -0.05 0.11 -0.01 0.10 -0.16 -0.02 -0.02 0.04 132 1 0.04 0.01 -0.01 -0.04 -0.02 -0.20 0.04 -0.01 0.05 133 1 0.01 -0.09 0.06 0.01 -0.10 0.04 0.03 -0.21 0.04 134 1 0.00 -0.04 0.00 0.01 -0.14 -0.06 0.03 -0.20 -0.03 135 1 0.02 0.10 0.16 -0.04 0.00 -0.05 -0.01 -0.05 -0.10 136 1 -0.06 -0.02 0.11 0.02 0.00 0.11 0.04 -0.03 -0.11 137 1 0.04 -0.01 -0.06 -0.01 -0.04 0.08 -0.04 -0.07 0.07 138 1 -0.02 0.11 -0.05 0.00 0.05 -0.01 0.00 -0.06 0.04 139 1 0.00 -0.05 -0.03 -0.02 0.13 0.04 -0.02 -0.09 -0.05 140 1 -0.05 -0.07 -0.12 0.04 -0.02 0.02 -0.05 -0.10 -0.08 141 1 -0.05 0.01 -0.02 0.04 -0.02 -0.20 -0.04 -0.01 0.05 142 1 0.04 -0.05 0.11 0.02 0.10 -0.15 0.02 -0.02 0.04 143 1 -0.01 -0.10 0.05 -0.02 -0.10 0.04 -0.05 -0.20 0.04 144 1 0.00 -0.03 -0.01 -0.02 -0.14 -0.06 -0.04 -0.19 -0.03 145 1 0.00 0.10 0.15 0.04 -0.01 -0.04 0.00 -0.05 -0.10 146 1 0.06 -0.02 0.13 -0.03 0.00 0.10 -0.05 -0.02 -0.11 147 1 -0.04 0.00 -0.07 0.00 -0.04 0.08 0.03 -0.07 0.06 148 1 0.03 0.11 -0.05 0.00 0.05 -0.01 0.00 -0.05 0.03 149 1 0.00 -0.05 -0.03 0.03 0.13 0.04 0.01 -0.09 -0.05 150 1 0.04 -0.06 -0.11 -0.04 -0.02 0.02 0.03 -0.10 -0.09 151 6 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 152 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 6 0.01 -0.03 0.01 -0.01 0.02 -0.01 0.00 -0.01 0.00 154 6 -0.02 0.04 -0.01 0.02 -0.02 0.01 -0.01 0.01 0.00 155 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 156 6 -0.01 0.02 -0.01 0.00 -0.01 0.01 0.00 0.01 0.00 157 1 0.07 -0.18 0.04 -0.05 0.14 -0.03 0.02 -0.06 0.01 158 1 0.01 -0.04 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 159 1 0.06 -0.13 0.03 -0.04 0.09 -0.02 0.02 -0.04 0.01 160 1 0.02 -0.05 0.00 -0.01 0.04 0.00 0.01 -0.02 0.00 161 6 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 -0.01 0.00 162 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.00 0.03 -0.03 0.00 -0.04 0.02 0.00 0.00 0.00 164 1 0.03 -0.05 0.01 -0.02 0.01 -0.01 0.00 -0.01 0.00 165 1 -0.12 0.38 -0.05 0.09 -0.28 0.04 -0.04 0.10 -0.01 166 1 0.11 -0.40 0.02 -0.09 0.30 -0.02 0.03 -0.12 0.00 152 153 154 A A A Frequencies -- 652.2871 662.7236 663.3698 Red. masses -- 2.8856 5.6687 8.8601 Frc consts -- 0.7234 1.4669 2.2972 %ModelSys -- 38.9760 19.1015 12.8310 %RealSys -- 61.0240 80.8985 87.1690 IR Inten -- 12.6469 0.1001 0.0378 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.00 0.01 0.02 -0.03 -0.05 -0.02 2 6 0.02 -0.01 0.00 -0.03 0.02 0.01 0.04 -0.06 0.00 3 6 0.01 -0.02 0.03 -0.02 0.00 0.05 0.03 0.03 -0.01 4 6 0.00 0.00 0.01 0.02 0.08 -0.02 -0.01 0.00 0.01 5 6 -0.01 0.01 -0.02 -0.02 -0.06 -0.02 -0.03 -0.01 -0.06 6 6 0.01 -0.01 -0.02 0.01 0.06 -0.03 0.03 0.00 -0.06 7 6 0.01 -0.01 0.00 -0.02 -0.09 -0.01 0.00 -0.01 0.02 8 6 -0.01 0.03 0.03 0.01 0.02 0.06 -0.01 -0.02 0.01 9 6 -0.01 0.01 0.00 0.00 0.01 -0.03 -0.01 0.05 0.00 10 6 0.01 0.01 0.01 0.01 0.03 0.03 0.02 0.04 -0.01 11 6 0.00 0.00 0.03 -0.01 0.01 -0.04 0.01 0.00 0.04 12 6 0.00 -0.01 0.00 0.01 -0.01 0.00 -0.03 0.03 -0.06 13 6 0.00 -0.01 -0.01 0.04 -0.05 -0.01 -0.02 -0.02 0.05 14 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.04 0.01 0.04 0.00 15 6 0.00 -0.01 0.02 -0.01 -0.04 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0.05 0.01 -0.01 0.07 -0.13 0.18 148 1 0.07 -0.16 0.06 -0.02 0.01 -0.01 -0.03 -0.22 0.09 149 1 -0.04 0.11 0.02 -0.06 0.06 0.03 -0.05 0.00 -0.04 150 1 -0.03 0.08 0.08 0.05 -0.01 0.01 0.05 0.10 0.03 151 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 152 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 153 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 154 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 156 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 157 1 0.00 -0.02 0.00 0.00 0.00 0.00 0.02 -0.10 0.00 158 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.03 -0.04 0.02 159 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 -0.08 0.00 160 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 -0.03 0.03 161 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.01 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 163 1 0.00 -0.04 0.02 0.00 0.03 -0.01 0.02 -0.08 0.05 164 1 -0.02 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 165 1 -0.01 0.05 -0.01 0.00 0.00 0.00 -0.04 0.15 -0.03 166 1 0.01 -0.05 0.00 0.00 0.00 0.00 0.04 -0.13 0.01 164 165 166 A A A Frequencies -- 689.8901 694.2984 697.9410 Red. masses -- 6.5311 7.0062 7.2550 Frc consts -- 1.8314 1.9899 2.0822 %ModelSys -- 28.1546 9.3627 12.0752 %RealSys -- 71.8454 90.6373 87.9248 IR Inten -- 9.7633 0.0343 0.1711 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.02 -0.01 -0.02 -0.06 0.03 0.02 -0.01 -0.03 2 6 0.01 -0.04 0.01 0.01 -0.03 -0.06 0.03 0.00 -0.01 3 6 0.02 -0.02 0.00 -0.02 -0.01 0.06 0.00 0.04 -0.03 4 6 0.01 0.03 -0.02 0.01 0.06 0.01 0.00 -0.03 0.02 5 6 0.03 0.00 0.02 -0.02 -0.04 -0.04 -0.02 -0.02 0.00 6 6 0.00 0.01 0.02 0.02 0.03 -0.05 -0.02 -0.01 -0.01 7 6 -0.02 0.00 0.02 -0.01 -0.06 0.00 0.00 -0.02 -0.02 8 6 0.01 -0.03 -0.02 0.01 0.03 0.07 0.00 0.05 0.05 9 6 0.02 0.01 0.00 -0.01 0.04 -0.06 0.02 -0.01 0.00 10 6 0.00 0.01 -0.01 0.03 0.06 0.02 0.02 -0.01 0.03 11 6 0.00 0.00 0.02 -0.02 -0.04 -0.05 -0.01 -0.01 0.00 12 6 -0.01 0.00 -0.01 0.01 -0.06 0.03 0.01 0.03 -0.05 13 6 -0.04 0.01 0.00 -0.01 0.07 0.01 0.01 0.01 0.02 14 6 -0.02 0.01 0.00 0.02 0.00 0.07 -0.02 0.02 0.01 15 6 0.00 0.02 -0.01 0.00 0.07 -0.04 -0.01 -0.03 0.01 16 6 0.00 -0.06 -0.02 0.00 -0.06 -0.04 0.00 0.00 -0.01 17 6 0.01 0.00 0.01 -0.03 0.00 0.07 -0.04 0.03 0.00 18 6 0.01 -0.03 -0.02 0.02 -0.07 0.02 -0.02 0.01 -0.01 19 6 -0.01 0.01 -0.01 0.00 0.06 0.04 0.01 0.03 0.07 20 6 -0.01 0.02 0.05 0.01 0.02 -0.07 -0.01 -0.02 -0.03 21 6 0.00 0.01 -0.02 0.00 0.07 -0.02 -0.03 0.01 0.05 22 6 0.03 0.02 -0.03 0.01 0.05 0.06 -0.02 -0.04 0.05 23 6 0.02 -0.01 0.03 0.03 0.05 -0.03 0.00 -0.06 -0.03 24 6 0.01 -0.01 0.05 -0.01 -0.03 0.03 0.00 0.00 -0.08 25 6 -0.01 0.00 0.00 0.01 0.04 0.05 0.02 0.03 -0.03 26 6 -0.03 -0.02 -0.01 0.01 -0.03 0.06 0.02 0.03 0.01 27 6 -0.02 0.00 -0.01 0.01 0.04 0.06 0.00 0.02 0.06 28 6 -0.01 0.04 0.01 -0.03 -0.06 -0.01 -0.01 -0.06 0.03 29 6 0.00 -0.01 -0.02 -0.02 -0.06 0.05 -0.02 -0.04 -0.03 30 6 0.00 0.01 0.01 -0.01 -0.08 -0.02 -0.02 -0.02 -0.05 31 6 0.01 0.03 -0.03 0.01 -0.02 0.06 -0.02 0.01 0.05 32 6 0.02 0.02 0.00 -0.02 0.02 -0.06 0.00 0.04 0.03 33 6 0.01 -0.02 0.03 0.00 -0.07 -0.03 0.01 0.02 0.01 34 6 0.01 -0.02 0.00 0.01 -0.02 -0.07 0.00 -0.03 0.04 35 6 0.02 -0.02 -0.03 0.01 -0.07 -0.01 0.02 0.08 0.03 36 6 0.00 0.03 -0.04 -0.01 0.08 -0.01 0.03 0.06 0.02 37 6 -0.01 0.04 -0.02 -0.01 0.00 -0.08 0.02 -0.07 -0.04 38 6 -0.01 0.04 0.01 0.01 0.06 -0.04 0.02 -0.01 -0.05 39 6 0.00 -0.01 -0.03 0.02 -0.01 -0.06 0.01 0.07 -0.03 40 6 -0.02 -0.02 -0.01 -0.01 0.03 0.06 0.00 0.06 -0.02 41 6 -0.01 -0.06 0.08 -0.01 -0.04 -0.01 0.01 0.00 0.01 42 6 -0.02 -0.01 -0.08 0.01 -0.04 -0.01 0.01 -0.04 -0.02 43 6 -0.05 0.01 -0.06 0.01 -0.07 0.00 0.00 -0.05 0.02 44 6 -0.05 -0.01 -0.01 -0.01 0.02 -0.07 -0.01 0.04 -0.07 45 6 0.00 0.08 0.03 -0.01 -0.03 -0.04 -0.01 -0.02 -0.03 46 6 0.01 -0.04 0.04 -0.01 0.01 -0.04 -0.01 -0.02 0.01 47 6 0.03 -0.03 0.01 0.01 -0.01 -0.08 -0.01 0.06 0.06 48 6 0.02 -0.07 -0.04 0.00 0.08 -0.01 -0.01 0.00 0.05 49 6 -0.01 0.02 -0.05 0.01 0.03 -0.03 0.00 -0.04 0.05 50 6 0.00 0.05 0.03 0.01 0.04 0.00 0.00 -0.05 -0.06 51 6 -0.01 0.02 0.02 0.01 0.05 -0.04 0.02 0.00 -0.04 52 6 0.01 0.02 0.00 -0.01 0.02 0.06 0.03 0.04 -0.05 53 6 0.02 -0.02 0.03 -0.01 0.03 0.03 0.01 0.12 -0.03 54 6 0.01 -0.01 0.00 0.00 0.02 0.04 0.00 -0.10 0.14 55 6 0.01 0.03 -0.01 0.01 0.06 0.05 -0.02 0.00 0.02 56 6 -0.01 0.01 -0.01 0.00 -0.06 0.05 -0.02 0.00 -0.01 57 6 -0.01 -0.04 -0.05 0.00 -0.02 0.04 -0.01 -0.11 -0.10 58 6 0.01 0.04 0.03 0.00 -0.04 0.03 0.00 0.08 -0.01 59 6 0.03 0.01 0.05 -0.01 -0.02 0.07 0.02 0.05 0.04 60 6 0.03 -0.02 0.00 -0.02 -0.06 -0.03 0.03 0.03 0.06 61 6 0.01 0.01 -0.12 -0.02 0.00 0.00 0.00 0.03 -0.10 62 6 -0.01 -0.04 0.12 0.02 0.00 0.00 0.00 -0.03 0.04 63 6 0.00 0.05 -0.03 0.02 0.07 0.00 0.00 -0.06 0.02 64 6 0.02 0.12 -0.06 -0.01 -0.02 0.08 0.02 0.04 -0.07 65 6 -0.02 -0.08 -0.01 -0.01 0.00 0.00 0.00 -0.01 -0.04 66 6 0.02 0.10 0.01 0.02 0.00 0.00 0.00 -0.05 0.00 67 6 -0.01 0.05 0.04 0.01 0.01 0.07 0.02 0.05 0.06 68 6 -0.04 -0.09 -0.09 0.00 -0.08 0.01 0.01 0.00 0.05 69 6 -0.01 0.03 0.14 -0.02 0.00 0.00 0.00 -0.09 -0.12 70 6 0.00 -0.04 -0.06 0.02 0.00 0.00 0.00 0.02 0.12 71 6 0.02 0.01 -0.08 0.01 -0.05 0.05 -0.02 0.00 -0.04 72 6 0.03 -0.01 -0.01 -0.01 -0.02 -0.06 -0.03 0.05 -0.05 73 6 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 -0.10 0.10 74 6 0.01 -0.03 0.02 0.02 0.00 0.00 0.00 0.08 -0.04 75 6 0.01 -0.01 0.00 0.00 -0.06 -0.05 0.03 0.00 0.02 76 6 -0.01 0.05 0.00 0.01 0.06 -0.05 0.03 0.00 -0.01 77 6 -0.01 0.02 0.02 -0.01 0.00 0.00 0.00 0.07 0.03 78 6 0.00 -0.06 -0.03 0.01 0.00 0.00 -0.01 -0.10 -0.10 79 6 -0.01 0.02 0.05 0.00 0.02 -0.07 -0.02 0.05 0.04 80 6 0.00 -0.01 0.02 -0.01 0.06 0.03 -0.02 0.03 0.06 81 6 0.01 -0.04 0.05 0.00 0.04 0.01 -0.01 0.00 0.02 82 6 -0.01 -0.03 0.03 0.01 0.04 0.01 -0.01 -0.03 -0.02 83 6 0.00 0.03 -0.06 0.02 -0.05 0.03 -0.01 -0.06 -0.03 84 6 -0.02 -0.01 -0.01 -0.01 0.03 -0.03 0.00 0.00 -0.07 85 6 0.00 -0.03 0.04 0.00 0.02 0.04 0.01 -0.03 -0.03 86 6 0.01 -0.10 0.04 -0.01 0.00 0.04 0.01 -0.01 0.01 87 6 0.04 0.09 0.08 0.00 -0.05 -0.06 0.00 0.01 0.06 88 6 0.02 -0.04 -0.02 -0.02 0.06 0.01 0.00 -0.05 0.03 89 6 -0.01 0.01 -0.04 0.00 -0.03 0.03 0.00 -0.04 0.05 90 6 -0.01 0.08 0.14 0.01 -0.05 0.00 0.00 -0.05 -0.07 91 6 -0.02 0.07 -0.05 0.02 0.01 -0.07 0.02 0.01 0.05 92 6 -0.03 0.08 -0.08 -0.02 -0.02 0.06 0.01 0.03 0.03 93 6 0.00 -0.07 0.06 -0.01 -0.03 -0.03 0.00 0.12 -0.04 94 6 -0.01 -0.01 -0.01 0.00 -0.02 -0.04 -0.01 -0.11 0.14 95 6 -0.01 0.09 -0.05 0.02 0.07 0.01 -0.02 0.08 0.03 96 6 -0.01 0.02 -0.04 -0.02 -0.08 0.02 -0.02 0.07 0.02 97 6 -0.02 -0.06 -0.06 0.01 0.02 -0.04 -0.01 -0.11 -0.11 98 6 0.00 0.03 0.01 0.00 0.04 -0.03 0.00 0.08 -0.01 99 6 0.01 0.01 0.03 0.02 0.00 0.06 0.00 0.06 -0.03 100 6 0.01 -0.04 -0.12 -0.02 -0.03 -0.05 0.01 0.05 -0.02 101 6 0.00 -0.01 0.05 -0.01 -0.07 0.01 0.02 0.00 0.04 102 6 0.01 -0.02 0.05 0.00 -0.05 -0.06 0.01 -0.04 0.05 103 6 0.02 0.04 -0.02 -0.01 0.01 -0.06 0.00 0.04 -0.03 104 6 0.00 0.01 -0.01 0.01 -0.06 0.00 0.00 -0.03 0.02 105 6 -0.02 -0.02 -0.02 0.00 -0.04 -0.05 -0.02 0.03 -0.03 106 6 0.00 0.01 -0.01 0.01 0.03 -0.06 -0.01 0.03 0.01 107 6 -0.01 -0.05 -0.03 0.00 0.07 0.00 0.00 -0.02 -0.01 108 6 0.00 0.04 0.03 0.01 -0.04 -0.07 0.00 0.05 0.05 109 6 0.02 -0.05 -0.04 -0.01 0.06 -0.04 0.01 -0.04 -0.03 110 6 0.02 -0.01 0.00 0.00 0.08 0.02 0.02 -0.02 -0.05 111 6 0.01 -0.03 0.06 -0.01 0.04 0.05 0.01 -0.01 0.00 112 6 -0.02 0.02 -0.10 0.02 0.06 -0.03 0.00 0.03 -0.05 113 6 -0.05 -0.07 0.09 0.01 0.07 0.03 -0.01 0.02 0.01 114 6 -0.04 -0.11 0.07 0.01 0.02 0.07 0.00 -0.03 0.04 115 6 -0.01 0.11 0.01 -0.01 -0.07 0.04 0.00 -0.04 0.01 116 6 0.02 -0.04 0.02 0.01 0.06 0.04 0.00 0.00 -0.01 117 6 0.02 -0.02 0.01 -0.01 0.00 0.08 -0.02 -0.06 -0.04 118 6 0.01 0.03 0.07 0.00 -0.06 0.04 -0.02 -0.01 -0.05 119 6 -0.01 -0.03 -0.04 -0.01 -0.06 -0.04 0.00 0.03 0.06 120 6 -0.01 -0.01 -0.01 0.01 -0.03 0.07 0.01 -0.01 -0.02 121 6 -0.03 0.01 0.00 -0.01 0.06 -0.02 -0.02 0.00 -0.03 122 6 0.01 0.01 0.01 0.02 0.03 0.06 -0.03 0.00 -0.01 123 6 0.00 -0.03 0.01 -0.02 0.04 0.04 0.02 -0.02 0.00 124 6 -0.01 0.01 0.00 0.02 -0.03 0.05 0.02 -0.02 0.00 125 6 -0.01 0.02 0.00 -0.01 -0.04 0.06 -0.02 -0.01 0.00 126 6 0.00 0.02 0.03 0.02 -0.06 -0.02 -0.02 -0.01 0.03 127 6 0.03 0.01 -0.04 -0.02 -0.07 -0.01 0.00 0.00 0.02 128 6 0.04 0.02 -0.01 0.02 0.00 -0.07 0.02 0.02 0.01 129 6 0.01 -0.04 -0.03 -0.03 0.00 -0.07 0.04 0.03 0.00 130 6 -0.02 0.02 0.00 0.03 0.06 -0.02 0.02 0.01 -0.01 131 1 0.04 -0.04 0.05 0.01 0.03 0.13 0.00 -0.09 0.16 132 1 -0.02 0.01 0.01 -0.01 0.10 -0.13 0.02 -0.02 0.15 133 1 0.00 0.01 0.01 -0.01 0.11 0.05 0.00 0.15 -0.04 134 1 -0.02 0.12 0.03 0.02 -0.14 0.05 0.00 0.15 0.02 135 1 0.01 -0.06 -0.18 -0.02 0.01 0.17 0.01 -0.11 -0.14 136 1 0.05 0.01 -0.16 0.01 -0.11 -0.08 0.00 -0.03 -0.10 137 1 -0.05 -0.17 0.22 -0.02 -0.14 0.02 -0.03 -0.02 0.08 138 1 -0.04 -0.27 0.11 0.03 0.10 -0.15 0.03 0.02 0.03 139 1 0.06 0.09 0.00 -0.04 -0.08 -0.12 0.01 -0.10 -0.06 140 1 0.01 0.15 0.09 0.04 0.15 0.04 -0.03 -0.11 -0.15 141 1 -0.01 -0.02 -0.10 -0.03 -0.10 0.13 -0.02 -0.01 0.16 142 1 0.04 0.02 -0.07 0.01 -0.03 -0.13 -0.01 -0.09 0.17 143 1 0.02 -0.06 0.03 -0.02 -0.11 -0.05 0.02 0.15 -0.04 144 1 -0.03 -0.03 0.00 0.03 0.13 -0.05 0.01 0.16 0.02 145 1 0.03 0.03 -0.01 -0.03 0.00 -0.16 -0.02 -0.11 -0.15 146 1 -0.01 0.02 -0.04 0.02 0.10 0.09 0.00 -0.03 -0.11 147 1 -0.03 -0.07 0.09 -0.01 0.14 -0.03 0.03 -0.02 0.08 148 1 0.00 -0.12 0.07 0.02 -0.10 0.15 -0.03 0.02 0.03 149 1 -0.01 0.16 0.08 -0.03 0.08 0.12 -0.02 -0.10 -0.06 150 1 0.00 0.06 0.07 0.02 -0.15 -0.04 0.02 -0.11 -0.16 151 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 152 6 -0.01 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 153 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 6 -0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 1 0.05 -0.14 0.02 -0.01 0.02 0.00 0.00 0.00 0.00 158 1 0.02 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 0.00 159 1 0.04 -0.12 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 160 1 0.01 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 161 6 0.02 -0.04 0.02 0.00 0.00 0.00 0.00 0.00 0.00 162 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.02 -0.09 0.04 0.00 0.00 0.00 0.00 0.00 -0.01 164 1 0.01 -0.06 0.02 0.00 0.00 0.00 0.01 0.02 0.00 165 1 -0.04 0.15 -0.02 0.01 -0.01 0.00 0.01 -0.03 0.00 166 1 0.04 -0.14 0.01 -0.01 0.02 0.00 0.00 0.01 0.00 167 168 169 A A A Frequencies -- 700.2678 701.5065 702.8758 Red. masses -- 9.4973 8.9607 10.9277 Frc consts -- 2.7440 2.5981 3.1808 %ModelSys -- 24.0961 19.8972 35.4392 %RealSys -- 75.9039 80.1028 64.5608 IR Inten -- 3.8815 1.8947 0.2417 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.01 0.01 0.01 0.01 -0.04 0.03 0.01 2 6 0.01 0.00 -0.01 0.04 0.02 -0.01 -0.05 0.03 0.01 3 6 -0.01 0.04 -0.04 0.00 0.00 0.01 0.00 -0.06 0.00 4 6 0.01 -0.06 0.04 0.00 -0.01 -0.02 -0.01 0.00 -0.06 5 6 -0.02 0.00 0.00 0.04 0.00 -0.02 0.05 -0.01 0.00 6 6 -0.04 -0.02 -0.01 0.01 0.01 -0.01 0.05 0.00 0.00 7 6 0.00 0.00 -0.01 -0.01 0.05 0.04 -0.01 -0.01 0.06 8 6 0.00 0.00 0.00 0.01 -0.04 0.00 0.00 -0.05 0.01 9 6 -0.02 -0.01 0.01 -0.03 -0.01 -0.02 -0.05 0.03 -0.01 10 6 -0.02 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.04 -0.01 11 6 0.00 0.01 -0.02 0.00 0.02 -0.05 0.01 0.04 0.01 12 6 -0.01 0.01 -0.01 0.00 0.00 0.01 0.01 -0.02 0.05 13 6 -0.02 -0.01 0.02 0.00 -0.01 0.00 0.02 -0.01 -0.04 14 6 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.00 -0.04 -0.02 15 6 0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.04 -0.03 16 6 -0.01 -0.04 0.00 0.00 0.05 0.01 -0.01 0.04 0.02 17 6 0.02 0.00 0.00 -0.03 -0.01 0.00 0.00 -0.03 0.03 18 6 0.03 0.00 -0.01 -0.01 0.02 0.03 0.02 -0.02 0.04 19 6 0.00 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.02 -0.05 20 6 0.01 -0.01 -0.01 -0.01 -0.02 -0.06 0.01 0.04 -0.02 21 6 -0.01 -0.02 0.08 -0.02 0.01 0.05 0.05 0.00 -0.02 22 6 -0.02 -0.02 0.00 -0.01 -0.03 0.07 0.05 0.01 0.03 23 6 -0.02 -0.01 -0.04 -0.03 0.10 -0.08 0.01 0.15 0.02 24 6 0.00 -0.03 -0.02 -0.03 0.05 -0.05 -0.01 -0.01 0.15 25 6 0.02 0.04 0.00 -0.02 -0.07 0.00 -0.06 0.01 0.02 26 6 0.02 0.07 0.03 -0.03 -0.01 -0.02 -0.06 0.00 -0.02 27 6 0.04 -0.10 -0.04 -0.01 0.05 -0.04 -0.01 0.00 -0.13 28 6 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0.07 -0.03 0.06 -0.07 -0.01 47 6 -0.02 -0.07 -0.02 -0.01 0.09 0.05 0.00 0.09 0.17 48 6 -0.01 -0.12 -0.09 -0.01 -0.08 -0.03 0.01 -0.17 -0.04 49 6 0.03 0.05 0.16 -0.01 0.01 0.04 -0.05 0.04 0.00 50 6 0.02 -0.01 -0.02 -0.01 0.00 0.09 -0.03 0.03 0.03 51 6 0.03 0.04 -0.12 -0.01 -0.01 -0.07 0.00 0.08 -0.06 52 6 0.01 0.00 0.04 0.01 0.04 -0.12 -0.02 0.00 0.12 53 6 0.00 0.01 0.02 0.02 -0.09 0.06 0.02 -0.03 -0.02 54 6 0.00 0.03 -0.01 0.02 -0.02 0.03 0.01 0.01 -0.04 55 6 -0.02 -0.05 0.01 0.03 0.14 0.01 0.00 0.01 -0.02 56 6 -0.02 -0.13 -0.01 0.00 0.01 0.03 0.01 0.03 0.01 57 6 0.00 0.04 -0.01 -0.02 -0.04 0.01 0.01 0.02 0.04 58 6 0.00 0.15 0.09 -0.01 -0.02 -0.01 0.02 -0.04 0.01 59 6 0.00 -0.04 -0.11 -0.01 0.00 -0.02 -0.01 0.00 -0.08 60 6 0.00 -0.02 -0.06 -0.01 0.00 -0.10 0.01 0.07 0.06 61 6 0.00 -0.02 0.09 0.00 -0.02 0.11 0.06 -0.01 -0.01 62 6 0.00 -0.02 0.06 0.00 0.00 0.03 0.07 -0.01 0.00 63 6 0.02 0.08 -0.10 -0.01 0.06 -0.04 0.03 0.16 -0.07 64 6 -0.01 -0.07 0.07 -0.01 0.05 -0.06 -0.02 -0.08 0.17 65 6 0.00 0.04 0.07 -0.01 -0.04 -0.01 -0.09 0.01 0.00 66 6 0.00 0.05 0.07 -0.01 -0.05 0.00 -0.09 -0.01 0.00 67 6 0.01 -0.08 -0.04 0.02 0.08 0.04 -0.01 -0.08 -0.15 68 6 0.00 -0.10 -0.09 0.00 -0.07 -0.03 0.03 0.18 0.05 69 6 0.01 0.07 0.07 0.00 -0.04 0.05 0.08 -0.01 -0.01 70 6 0.01 0.07 0.08 0.00 -0.02 0.10 0.06 0.00 -0.01 71 6 -0.03 0.03 -0.10 0.00 -0.01 -0.07 0.00 -0.07 0.08 72 6 -0.01 0.01 0.02 -0.01 0.04 -0.13 -0.02 0.01 -0.12 73 6 -0.01 -0.05 0.09 0.00 -0.04 0.06 -0.05 0.00 -0.01 74 6 0.00 0.14 -0.06 0.00 -0.06 0.09 -0.02 -0.01 0.00 75 6 0.01 -0.05 0.01 -0.01 0.13 0.01 0.00 -0.01 0.01 76 6 0.01 -0.14 -0.02 0.00 0.01 0.03 0.00 0.00 -0.02 77 6 0.01 0.12 0.08 -0.01 -0.14 -0.04 -0.02 0.00 -0.01 78 6 0.00 0.05 0.03 0.00 0.06 0.08 -0.04 -0.01 -0.01 79 6 -0.01 -0.04 -0.10 0.01 0.00 -0.02 -0.01 0.02 0.12 80 6 -0.01 -0.03 -0.07 0.02 0.00 -0.10 0.00 -0.07 -0.05 81 6 0.01 -0.06 0.14 0.00 0.05 -0.03 -0.03 -0.03 0.03 82 6 0.01 -0.01 -0.03 0.01 -0.05 0.21 -0.05 -0.04 0.01 83 6 0.02 -0.03 -0.04 0.04 0.09 -0.09 -0.01 -0.16 0.00 84 6 0.00 -0.02 -0.03 0.03 0.03 -0.06 -0.01 0.03 -0.15 85 6 0.00 -0.04 -0.01 -0.01 -0.18 -0.01 0.06 0.04 -0.01 86 6 0.01 0.18 0.01 0.01 0.07 -0.03 0.06 0.03 0.02 87 6 -0.05 -0.09 -0.02 0.02 0.05 -0.04 -0.01 0.02 0.15 88 6 -0.05 -0.10 -0.04 0.00 -0.01 -0.06 -0.01 -0.14 0.04 89 6 -0.03 0.05 0.16 0.01 0.01 0.04 -0.05 -0.05 -0.04 90 6 -0.02 -0.01 -0.03 0.00 0.00 0.08 -0.04 -0.02 -0.03 91 6 0.00 0.03 -0.06 -0.03 -0.03 -0.04 0.03 0.09 -0.04 92 6 0.01 -0.01 0.06 -0.03 0.00 -0.11 0.01 0.05 0.11 93 6 0.01 0.01 0.03 -0.03 -0.09 0.06 0.03 0.03 0.02 94 6 0.00 0.02 0.00 -0.01 -0.02 0.03 0.01 -0.03 0.04 95 6 -0.01 0.00 -0.04 0.00 0.09 0.03 -0.01 0.01 0.00 96 6 0.01 -0.06 -0.04 0.00 -0.04 0.03 -0.01 0.03 -0.02 97 6 0.01 0.03 -0.01 0.01 -0.04 0.01 0.00 -0.03 -0.05 98 6 0.02 0.15 0.09 0.00 -0.02 -0.02 0.02 0.03 -0.02 99 6 0.03 -0.04 -0.12 -0.01 0.06 0.01 0.01 0.03 -0.09 100 6 0.03 -0.03 -0.04 0.01 0.05 -0.05 0.02 0.06 0.03 101 6 0.01 -0.02 0.08 0.02 0.00 0.05 0.05 -0.01 0.01 102 6 0.02 -0.02 -0.01 0.01 -0.03 0.07 0.04 -0.02 -0.05 103 6 0.01 0.04 -0.03 0.00 0.00 0.02 0.00 0.05 0.00 104 6 -0.01 -0.05 0.05 0.00 -0.01 -0.01 0.00 0.01 0.06 105 6 -0.02 0.05 0.01 0.01 -0.07 0.00 -0.06 -0.01 -0.01 106 6 -0.03 0.06 0.03 0.02 -0.01 -0.02 -0.07 -0.01 0.02 107 6 0.00 0.00 -0.01 0.01 0.05 0.04 -0.01 0.02 -0.06 108 6 0.01 0.00 -0.01 -0.02 -0.03 0.00 0.00 0.05 -0.02 109 6 0.00 0.02 0.02 -0.02 0.01 0.05 0.04 -0.01 0.03 110 6 0.00 0.03 0.03 -0.02 -0.02 0.07 0.06 0.01 -0.02 111 6 -0.01 0.01 -0.03 0.00 0.01 -0.05 0.01 -0.04 0.00 112 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.01 0.02 -0.05 113 6 0.00 -0.02 0.02 0.00 -0.01 0.02 -0.01 0.05 0.00 114 6 -0.02 0.02 -0.03 0.01 0.00 0.04 -0.02 -0.02 0.04 115 6 -0.01 -0.02 0.01 -0.01 0.01 0.01 -0.01 -0.03 0.03 116 6 0.00 -0.05 0.00 0.01 0.04 0.01 -0.01 -0.04 -0.03 117 6 0.02 0.05 0.01 -0.01 -0.06 -0.02 -0.02 -0.01 -0.04 118 6 0.01 0.05 0.04 -0.02 0.01 -0.01 -0.01 0.05 -0.01 119 6 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 0.05 120 6 0.00 -0.01 0.00 0.01 -0.02 -0.06 0.01 -0.04 0.03 121 6 -0.04 -0.01 -0.01 -0.02 0.01 0.01 -0.03 -0.03 -0.01 122 6 -0.02 0.00 -0.02 -0.04 0.02 -0.01 -0.05 -0.03 0.00 123 6 0.02 0.00 0.00 -0.03 0.01 -0.02 0.05 0.01 0.01 124 6 0.03 -0.02 -0.01 -0.01 0.01 -0.01 0.05 0.00 0.00 125 6 0.02 -0.01 0.01 0.02 -0.02 -0.02 -0.06 -0.02 0.01 126 6 0.01 -0.01 0.00 0.03 0.00 0.00 -0.03 -0.03 0.01 127 6 0.02 -0.01 0.02 0.00 -0.01 0.00 0.03 0.02 0.04 128 6 0.00 0.03 -0.01 0.00 -0.01 0.00 0.01 0.04 0.02 129 6 -0.02 0.01 0.00 0.02 -0.01 -0.01 0.01 0.03 -0.03 130 6 -0.04 0.00 -0.02 0.02 0.02 0.03 0.02 0.01 -0.04 131 1 0.02 -0.10 0.11 -0.03 -0.01 0.07 -0.02 -0.09 0.01 132 1 -0.02 -0.03 0.12 0.03 0.03 0.14 -0.01 0.00 0.01 133 1 -0.01 0.17 -0.07 -0.03 -0.09 -0.01 0.02 0.02 -0.05 134 1 0.02 0.10 0.01 0.03 -0.11 -0.07 0.01 0.00 0.06 135 1 0.02 0.00 0.05 -0.02 0.08 0.09 -0.03 -0.08 0.01 136 1 -0.01 -0.03 0.05 0.00 0.03 0.16 0.00 -0.01 -0.06 137 1 0.02 -0.04 0.04 0.01 0.02 -0.03 0.00 0.00 0.10 138 1 -0.01 0.01 -0.01 0.00 0.03 -0.04 0.01 0.01 0.04 139 1 0.02 0.11 0.01 0.00 -0.13 -0.06 0.01 0.03 -0.03 140 1 -0.03 0.05 0.03 -0.01 -0.04 -0.05 0.00 0.01 -0.08 141 1 0.02 -0.03 0.12 -0.03 0.04 0.14 -0.01 0.00 -0.05 142 1 -0.04 -0.09 0.12 0.03 -0.01 0.07 -0.01 0.10 -0.02 143 1 0.03 0.17 -0.07 0.02 -0.09 0.00 0.01 -0.04 0.06 144 1 -0.01 0.11 0.01 -0.04 -0.11 -0.07 0.01 -0.02 -0.06 145 1 -0.02 0.01 0.04 0.02 0.09 0.10 -0.01 0.08 -0.03 146 1 0.00 -0.02 0.05 0.01 0.02 0.17 -0.01 0.01 0.03 147 1 -0.03 -0.04 0.03 -0.01 0.02 -0.04 0.00 -0.01 -0.07 148 1 0.02 0.01 -0.02 -0.01 0.03 -0.04 0.00 -0.04 -0.02 149 1 -0.01 0.10 0.01 -0.01 -0.14 -0.06 0.00 -0.02 0.04 150 1 0.02 0.05 0.04 0.01 -0.04 -0.05 0.00 -0.01 0.08 151 6 0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 152 6 0.01 0.00 0.01 -0.01 0.01 -0.01 0.00 0.00 -0.01 153 6 0.00 0.00 0.01 0.00 -0.01 -0.02 0.00 0.00 -0.01 154 6 -0.01 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 156 6 0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 157 1 0.00 0.03 0.00 -0.02 0.00 -0.02 0.00 -0.03 0.00 158 1 -0.01 0.01 -0.01 0.00 0.02 0.01 0.00 -0.02 0.01 159 1 0.00 0.03 0.01 -0.01 0.00 -0.01 0.01 -0.02 0.00 160 1 0.00 0.00 -0.01 -0.01 0.03 0.01 0.00 -0.01 0.01 161 6 -0.01 0.02 0.00 0.01 -0.01 0.01 0.00 0.00 0.01 162 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 163 1 -0.01 0.08 -0.03 0.00 -0.04 0.00 0.00 0.04 -0.01 164 1 0.00 0.01 0.00 0.03 -0.05 0.01 0.01 -0.01 0.01 165 1 -0.01 0.06 0.00 0.03 -0.08 0.00 0.00 0.03 -0.01 166 1 0.00 0.01 0.01 -0.01 0.03 -0.01 0.01 -0.03 0.00 170 171 172 A A A Frequencies -- 707.4183 712.0530 713.0634 Red. masses -- 10.8318 10.7670 9.3332 Frc consts -- 3.1938 3.2164 2.7960 %ModelSys -- 4.2494 31.5967 20.9076 %RealSys -- 95.7506 68.4033 79.0924 IR Inten -- 0.0142 0.3034 2.8219 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 0.02 0.02 0.00 0.02 -0.01 0.00 0.00 2 6 0.03 0.03 0.00 0.03 0.00 -0.01 0.02 0.01 -0.01 3 6 -0.01 0.00 0.06 0.01 -0.04 0.02 -0.01 0.03 0.02 4 6 -0.01 -0.04 0.02 0.00 -0.02 -0.01 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0.01 -0.01 0.00 0.00 0.01 -0.01 0.01 0.01 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 163 1 -0.01 0.05 -0.03 0.00 0.00 0.00 -0.04 0.11 -0.11 164 1 0.00 0.01 -0.01 0.01 0.00 0.01 0.09 -0.11 0.01 165 1 -0.01 0.01 0.00 0.02 -0.02 0.00 0.04 -0.11 0.01 166 1 0.00 0.00 0.00 -0.01 0.04 0.00 -0.01 0.07 -0.01 179 180 181 A A A Frequencies -- 727.6319 732.7835 733.8547 Red. masses -- 7.6269 9.7863 8.3862 Frc consts -- 2.3792 3.0961 2.6610 %ModelSys -- 4.6354 15.1756 31.5960 %RealSys -- 95.3646 84.8244 68.4040 IR Inten -- 0.0005 0.0362 0.0521 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 -0.04 -0.04 0.02 0.00 -0.01 0.00 0.01 2 6 0.00 0.00 0.00 -0.05 0.01 0.01 0.06 -0.02 0.00 3 6 -0.01 0.03 -0.05 0.00 -0.08 -0.01 0.03 -0.05 0.02 4 6 0.00 -0.02 0.00 -0.01 0.01 -0.09 -0.06 0.04 -0.04 5 6 -0.01 -0.02 0.01 0.05 -0.01 0.00 -0.09 0.01 -0.02 6 6 -0.01 -0.02 0.00 0.02 0.01 0.01 0.11 0.00 -0.02 7 6 0.00 -0.02 0.00 -0.03 0.01 0.10 0.06 -0.04 -0.01 8 6 -0.01 0.04 0.05 0.02 -0.09 0.01 -0.03 0.02 0.02 9 6 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0.02 -0.04 -0.11 -0.05 -0.03 139 1 -0.02 0.01 0.03 -0.02 -0.02 0.05 0.13 0.03 -0.04 140 1 0.04 0.07 0.10 0.03 -0.06 0.08 -0.08 0.04 -0.04 141 1 0.01 -0.03 0.12 0.00 -0.03 -0.06 -0.02 0.03 0.00 142 1 -0.04 -0.09 0.17 0.00 0.10 -0.01 0.09 0.04 -0.01 143 1 0.03 0.19 -0.03 0.01 -0.04 0.06 -0.16 -0.02 0.10 144 1 0.03 0.19 0.02 -0.04 -0.01 -0.09 0.16 -0.03 0.08 145 1 -0.05 -0.10 -0.15 0.04 0.09 -0.03 -0.09 -0.01 0.03 146 1 0.02 -0.04 -0.09 0.00 -0.01 0.05 0.05 -0.05 0.06 147 1 0.03 -0.05 0.08 -0.02 -0.05 -0.09 0.04 0.05 0.01 148 1 -0.03 0.03 0.01 0.02 0.01 -0.05 -0.12 0.05 0.02 149 1 -0.02 -0.01 -0.03 -0.02 -0.01 0.03 0.13 -0.04 0.05 150 1 0.03 -0.08 -0.10 -0.01 -0.04 0.07 -0.08 -0.05 0.05 151 6 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.02 0.00 152 6 0.00 -0.01 0.00 0.01 0.00 0.02 0.01 -0.02 0.00 153 6 0.00 0.00 0.00 0.00 0.02 0.03 0.00 0.01 -0.01 154 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 0.00 155 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 0.00 156 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 -0.01 0.01 157 1 -0.01 0.00 -0.01 0.05 -0.05 0.04 -0.01 0.01 -0.01 158 1 0.00 0.00 0.00 0.03 -0.08 -0.01 0.02 -0.03 0.00 159 1 0.00 0.00 0.00 0.05 -0.07 0.03 -0.01 -0.01 0.00 160 1 0.00 -0.01 0.01 0.03 -0.07 -0.01 0.01 -0.04 0.02 161 6 0.00 0.00 0.00 -0.02 0.01 -0.03 0.00 0.01 -0.01 162 6 0.00 0.00 0.00 -0.01 0.00 0.02 0.00 -0.01 0.00 163 1 0.00 0.00 0.00 0.01 0.03 0.02 0.01 -0.07 0.03 164 1 0.00 0.01 0.00 -0.07 0.13 -0.03 -0.04 0.05 -0.01 165 1 0.00 0.01 0.00 -0.05 0.08 0.01 -0.02 0.08 -0.01 166 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 182 183 184 A A A Frequencies -- 736.4521 736.8303 740.0985 Red. masses -- 9.0964 10.5827 9.8677 Frc consts -- 2.9068 3.3852 3.1845 %ModelSys -- 11.8868 20.1025 26.2167 %RealSys -- 88.1132 79.8975 73.7833 IR Inten -- 0.0222 0.0339 0.2734 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.00 0.00 -0.04 -0.03 -0.01 -0.01 -0.02 0.02 2 6 0.07 -0.01 -0.01 -0.01 -0.04 -0.01 0.01 -0.02 -0.02 3 6 0.05 -0.04 0.02 0.02 -0.04 -0.03 0.01 -0.03 0.01 4 6 -0.02 0.02 -0.02 0.00 0.03 -0.03 0.00 -0.01 0.00 5 6 -0.04 0.01 -0.01 0.00 0.00 0.04 0.01 0.01 0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.01 0.01 7 6 0.01 0.02 0.01 -0.01 -0.02 -0.01 0.01 0.00 -0.02 8 6 0.04 -0.03 -0.01 -0.02 0.04 -0.01 -0.01 -0.01 -0.04 9 6 0.05 -0.01 0.01 0.00 0.04 -0.03 0.03 0.03 0.02 10 6 -0.09 -0.01 0.01 0.04 0.04 -0.01 0.02 0.01 -0.02 11 6 -0.05 0.00 0.05 0.00 -0.06 0.02 -0.01 -0.03 0.07 12 6 0.04 0.01 -0.04 0.03 -0.06 -0.08 0.00 -0.01 -0.03 13 6 0.08 -0.01 -0.02 -0.01 -0.02 -0.01 -0.03 0.01 -0.02 14 6 -0.04 0.00 -0.01 -0.03 0.00 0.00 -0.02 0.01 -0.01 15 6 -0.04 -0.01 -0.02 0.01 0.06 0.07 0.02 0.05 0.03 16 6 -0.02 0.00 0.00 -0.02 -0.07 0.08 -0.01 -0.04 0.02 17 6 -0.01 0.01 0.01 0.05 0.02 -0.01 0.00 -0.02 -0.01 18 6 0.06 -0.01 0.01 0.03 0.02 -0.02 -0.02 0.01 -0.01 19 6 0.03 0.01 0.05 -0.02 0.06 -0.06 -0.02 0.01 -0.06 20 6 -0.05 -0.01 -0.04 0.01 0.06 0.04 0.00 0.03 0.00 21 6 -0.01 -0.01 0.03 0.04 -0.01 0.03 0.01 0.01 0.03 22 6 0.02 0.01 -0.03 0.05 0.00 -0.02 0.02 0.04 -0.03 23 6 -0.03 0.05 -0.03 0.01 0.01 0.05 0.00 0.02 0.02 24 6 0.02 -0.02 0.04 -0.01 -0.04 0.02 0.00 -0.06 0.05 25 6 -0.01 -0.02 0.01 0.00 0.04 0.01 0.00 0.02 0.00 26 6 0.00 0.00 0.00 -0.01 -0.05 0.01 0.00 0.02 -0.01 27 6 0.00 -0.03 -0.03 0.01 0.09 0.05 -0.02 -0.07 -0.04 28 6 -0.01 0.06 0.04 -0.01 -0.05 0.02 -0.03 0.10 0.12 29 6 0.02 0.00 0.02 -0.05 -0.02 -0.03 -0.03 -0.01 0.00 30 6 -0.01 -0.01 -0.05 -0.04 0.01 0.06 -0.02 -0.03 -0.04 31 6 0.04 0.02 -0.04 -0.01 0.05 -0.08 0.01 0.00 -0.03 32 6 -0.03 0.01 0.04 -0.01 0.04 0.07 0.04 0.02 -0.02 33 6 0.01 -0.05 0.04 0.07 -0.02 0.00 0.03 0.02 0.01 34 6 -0.02 0.01 -0.02 0.06 0.05 -0.03 0.02 -0.05 0.07 35 6 0.02 0.03 0.00 0.01 -0.09 -0.03 0.00 0.07 -0.02 36 6 0.01 0.01 0.01 0.00 0.09 -0.04 -0.01 -0.06 -0.02 37 6 0.00 0.02 0.02 -0.06 -0.03 0.01 -0.02 0.01 -0.01 38 6 0.01 -0.04 -0.02 -0.08 -0.02 -0.01 -0.01 0.06 0.03 39 6 -0.03 -0.01 -0.07 -0.02 -0.04 0.05 0.02 -0.04 -0.03 40 6 0.03 0.03 0.08 0.01 -0.05 -0.06 0.00 -0.01 -0.02 41 6 0.08 0.00 -0.12 -0.04 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6 0.01 0.08 0.03 -0.05 -0.03 0.02 -0.03 0.05 0.06 98 6 -0.07 -0.08 -0.07 -0.02 -0.03 0.00 -0.04 -0.01 -0.01 99 6 -0.03 0.02 0.07 0.02 -0.05 0.05 -0.03 -0.02 -0.04 100 6 0.03 -0.03 -0.07 -0.01 -0.05 -0.07 0.00 0.00 -0.01 101 6 -0.01 0.01 -0.03 -0.04 0.00 0.03 0.00 0.01 0.03 102 6 0.02 -0.01 0.03 -0.05 0.00 -0.02 -0.02 0.04 -0.04 103 6 0.05 0.03 -0.02 -0.02 -0.03 -0.03 -0.02 -0.03 0.02 104 6 -0.02 -0.02 0.02 0.00 0.03 -0.02 0.00 0.01 -0.01 105 6 -0.01 0.02 0.00 0.00 0.04 0.01 0.00 0.00 -0.01 106 6 0.00 0.00 0.00 0.00 -0.06 0.01 0.01 0.00 -0.02 107 6 0.01 -0.02 -0.01 0.01 -0.02 -0.01 0.00 0.00 -0.01 108 6 0.04 0.02 0.01 0.02 0.04 -0.01 0.00 0.00 -0.03 109 6 0.01 0.00 -0.02 0.05 -0.02 -0.03 0.03 -0.01 0.01 110 6 -0.01 0.02 0.05 0.04 0.00 0.07 0.02 -0.03 -0.02 111 6 -0.05 0.02 -0.05 0.00 -0.06 0.01 0.01 -0.04 0.05 112 6 0.05 -0.02 0.05 -0.03 -0.06 -0.07 0.00 0.00 -0.04 113 6 0.01 0.04 -0.04 -0.07 -0.01 -0.01 -0.04 0.03 0.02 114 6 -0.02 -0.01 0.02 -0.06 0.05 -0.02 -0.03 -0.03 0.07 115 6 -0.04 0.01 0.01 -0.01 0.07 0.07 -0.02 0.04 0.04 116 6 -0.02 0.01 -0.01 0.01 -0.07 0.08 0.01 -0.04 0.02 117 6 -0.01 -0.01 -0.03 0.06 -0.03 0.01 0.02 0.01 -0.01 118 6 0.01 0.04 0.02 0.08 -0.02 0.00 0.01 0.06 0.02 119 6 0.03 -0.02 -0.05 0.02 0.05 -0.06 0.02 0.01 -0.06 120 6 -0.05 0.02 0.04 -0.01 0.07 0.04 0.00 0.02 0.01 121 6 -0.08 0.01 0.01 0.03 -0.03 -0.01 0.01 -0.02 0.02 122 6 0.07 0.00 0.01 0.02 -0.04 -0.01 -0.03 -0.02 -0.01 123 6 -0.04 0.00 0.01 -0.01 0.00 0.04 -0.01 0.01 0.02 124 6 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.00 0.02 125 6 0.05 0.00 -0.01 0.00 0.04 -0.03 -0.03 0.02 0.01 126 6 -0.08 0.01 -0.01 -0.05 0.04 -0.01 -0.01 0.01 -0.01 127 6 0.08 0.00 0.02 0.01 -0.02 -0.01 0.02 0.00 -0.01 128 6 -0.04 0.00 0.01 0.02 -0.01 0.00 0.02 0.01 -0.01 129 6 -0.01 -0.01 -0.01 -0.04 0.02 -0.01 0.01 -0.02 -0.01 130 6 0.06 0.00 -0.01 -0.02 0.02 -0.02 0.01 0.01 -0.01 131 1 0.11 -0.08 -0.03 0.00 0.00 -0.01 -0.05 0.03 -0.06 132 1 -0.14 -0.06 -0.04 -0.01 -0.09 -0.02 0.01 -0.02 -0.02 133 1 -0.06 0.00 -0.02 0.00 0.01 0.06 -0.01 -0.03 0.03 134 1 0.01 0.00 -0.02 0.00 0.00 0.05 0.00 -0.05 0.02 135 1 0.08 -0.06 0.04 0.02 0.00 -0.01 -0.03 0.00 -0.01 136 1 -0.13 -0.05 0.06 -0.02 0.10 0.03 0.03 0.03 -0.10 137 1 0.13 0.00 -0.08 -0.01 0.07 0.00 -0.02 -0.06 0.10 138 1 -0.07 0.00 -0.07 -0.02 0.00 -0.10 -0.02 -0.10 0.00 139 1 -0.04 -0.04 0.02 0.00 0.03 -0.09 0.04 0.04 -0.01 140 1 0.09 -0.01 0.04 0.01 -0.05 0.02 0.04 0.04 0.06 141 1 -0.13 0.08 0.05 -0.01 -0.09 -0.02 -0.01 -0.03 0.00 142 1 0.13 0.07 0.03 0.01 0.01 0.00 0.03 0.01 -0.04 143 1 -0.06 0.00 0.02 -0.02 0.01 0.06 0.00 0.00 0.03 144 1 0.00 -0.01 0.01 0.01 0.00 0.06 0.01 -0.04 0.03 145 1 0.10 0.06 -0.03 -0.02 0.00 -0.02 0.01 -0.01 -0.01 146 1 -0.13 0.05 -0.06 0.02 0.10 0.02 -0.02 0.02 -0.14 147 1 0.12 -0.02 0.07 0.04 0.07 0.02 0.00 -0.09 0.11 148 1 -0.07 0.00 0.07 0.00 0.01 -0.09 0.02 -0.15 0.03 149 1 -0.04 0.04 -0.02 0.01 0.03 -0.09 -0.02 0.05 0.00 150 1 0.09 0.00 -0.04 -0.01 -0.05 0.02 -0.05 0.05 0.07 151 6 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 -0.02 0.00 152 6 0.00 -0.01 0.00 -0.01 0.01 -0.02 0.00 0.02 0.01 153 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.01 0.01 154 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.02 0.00 155 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 156 6 0.00 -0.01 0.00 -0.01 0.00 0.02 0.00 0.01 -0.01 157 1 -0.01 0.02 0.00 -0.03 -0.02 -0.02 0.05 -0.09 0.03 158 1 0.00 0.01 0.00 -0.01 0.02 0.01 0.03 -0.08 0.00 159 1 -0.01 0.01 0.00 -0.02 0.01 -0.02 0.04 -0.09 0.02 160 1 0.00 -0.01 0.00 -0.03 0.04 0.01 0.01 -0.03 0.00 161 6 0.00 0.00 0.00 0.01 0.01 0.02 0.00 0.01 -0.02 162 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 163 1 0.00 -0.03 0.01 -0.01 0.00 -0.02 0.02 -0.03 0.06 164 1 -0.01 0.01 0.00 0.06 -0.06 0.02 -0.06 0.10 -0.02 165 1 -0.01 0.01 0.00 0.04 -0.01 -0.01 -0.02 0.04 0.00 166 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 185 186 187 A A A Frequencies -- 740.6480 742.1017 744.9316 Red. masses -- 10.6478 8.9807 9.1118 Frc consts -- 3.4414 2.9140 2.9791 %ModelSys -- 13.4627 19.7567 33.2300 %RealSys -- 86.5373 80.2433 66.7700 IR Inten -- 0.0279 0.3080 0.5211 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.02 0.02 0.01 0.01 -0.02 0.00 -0.02 2 6 0.00 0.01 0.00 -0.04 0.03 -0.04 0.05 -0.02 0.00 3 6 0.00 -0.03 0.03 -0.03 -0.01 0.01 0.04 -0.02 -0.02 4 6 0.01 0.05 -0.02 -0.01 -0.05 0.03 -0.03 -0.04 0.01 5 6 0.00 -0.01 0.01 -0.01 0.00 0.00 -0.05 0.04 -0.02 6 6 0.00 0.03 0.01 0.05 -0.03 -0.02 0.00 -0.03 -0.01 7 6 -0.01 -0.04 -0.01 0.04 -0.01 -0.02 0.02 0.07 0.02 8 6 0.01 0.02 0.03 -0.06 0.02 -0.01 0.00 0.02 0.00 9 6 0.00 -0.02 -0.02 -0.07 0.04 0.03 0.01 -0.02 -0.02 10 6 0.02 0.00 0.02 0.04 0.00 -0.02 0.02 -0.01 -0.01 11 6 0.01 0.01 -0.07 0.04 0.01 0.05 0.00 -0.02 -0.03 12 6 -0.02 -0.01 0.03 -0.01 -0.02 0.04 0.02 0.00 0.02 13 6 -0.04 0.00 0.00 -0.02 0.02 -0.02 0.03 0.00 -0.01 14 6 0.03 -0.01 0.00 0.01 -0.01 0.00 -0.05 -0.02 0.00 15 6 0.02 0.04 0.00 0.00 0.03 -0.03 -0.03 0.00 0.00 16 6 -0.02 -0.07 0.00 0.03 0.00 0.00 0.02 -0.02 -0.03 17 6 -0.03 0.02 0.00 0.05 0.01 0.00 -0.01 0.01 0.00 18 6 0.03 -0.01 -0.03 -0.04 0.01 -0.01 -0.01 -0.01 -0.01 19 6 0.01 0.03 0.04 -0.02 0.00 0.00 -0.01 0.02 0.03 20 6 0.00 -0.01 -0.03 0.03 0.01 -0.05 -0.03 -0.01 0.03 21 6 0.00 -0.02 -0.02 0.02 0.00 0.03 -0.01 -0.02 0.01 22 6 -0.01 -0.01 -0.03 0.01 0.02 0.02 0.01 -0.01 -0.05 23 6 -0.01 0.00 -0.03 0.02 0.08 -0.05 -0.04 -0.05 0.07 24 6 0.00 -0.02 -0.01 -0.02 -0.08 0.07 0.01 0.10 -0.04 25 6 0.01 -0.03 0.00 -0.01 0.08 0.00 -0.01 0.02 0.00 26 6 -0.01 -0.01 0.00 0.02 0.04 0.02 0.02 -0.07 0.00 27 6 0.00 0.11 0.04 -0.02 -0.15 -0.05 0.01 -0.02 0.03 28 6 0.01 -0.08 -0.09 0.05 0.09 0.10 -0.01 -0.02 0.04 29 6 0.01 0.01 0.00 -0.01 0.00 -0.07 -0.03 -0.03 0.01 30 6 -0.01 0.02 0.04 0.02 0.02 -0.04 -0.01 -0.02 0.02 31 6 -0.02 0.01 0.05 -0.03 -0.05 0.10 0.01 0.02 -0.01 32 6 0.03 0.04 -0.07 0.00 -0.02 -0.07 0.03 0.03 0.01 33 6 0.01 0.02 0.01 -0.03 -0.03 -0.04 0.03 0.08 0.01 34 6 0.00 0.00 0.02 -0.01 -0.04 -0.03 -0.02 0.03 0.06 35 6 -0.03 -0.08 0.01 0.02 -0.01 0.02 -0.02 -0.06 0.06 36 6 0.02 0.06 0.00 0.01 0.05 0.03 -0.03 0.03 0.04 37 6 0.00 0.04 0.02 0.02 -0.03 0.05 0.01 -0.01 -0.05 38 6 -0.01 -0.01 0.00 -0.03 -0.04 0.04 0.03 0.03 -0.05 39 6 -0.02 -0.07 -0.11 -0.01 -0.06 0.01 0.03 0.04 -0.01 40 6 0.02 0.02 0.13 -0.02 -0.05 -0.01 0.03 0.03 0.02 41 6 0.02 0.03 -0.14 -0.03 -0.01 -0.07 0.01 0.02 0.01 42 6 -0.01 -0.03 0.08 0.02 -0.02 0.06 -0.06 0.02 -0.06 43 6 -0.01 0.05 -0.04 0.04 0.06 -0.02 -0.06 -0.11 0.03 44 6 0.01 -0.05 0.05 0.01 0.00 0.05 0.03 0.10 -0.15 45 6 0.00 0.08 -0.02 -0.01 0.00 0.01 0.05 -0.16 0.02 46 6 -0.01 -0.13 -0.02 -0.05 0.11 0.00 0.01 0.14 0.05 47 6 0.00 0.10 0.07 -0.06 -0.07 -0.10 -0.03 -0.13 -0.03 48 6 0.00 -0.10 -0.07 0.09 0.10 0.04 0.02 0.00 0.05 49 6 0.01 0.07 0.13 0.07 -0.04 -0.09 0.01 -0.02 -0.02 50 6 -0.03 -0.03 -0.12 -0.05 -0.01 -0.01 0.00 0.01 -0.05 51 6 -0.03 -0.02 0.09 -0.05 0.00 0.03 -0.02 0.01 0.05 52 6 0.05 0.03 -0.10 0.04 0.02 -0.03 -0.06 0.02 -0.02 53 6 0.03 -0.10 0.11 0.04 -0.02 0.03 -0.01 -0.06 0.04 54 6 -0.04 0.12 -0.07 0.02 0.04 -0.01 0.06 0.08 -0.08 55 6 -0.06 -0.10 0.01 -0.04 -0.07 -0.01 0.07 -0.09 -0.02 56 6 0.06 0.09 0.01 -0.06 0.09 -0.02 0.01 0.07 -0.02 57 6 0.03 -0.11 -0.05 -0.04 -0.08 -0.07 -0.03 -0.06 -0.01 58 6 -0.02 0.12 0.11 0.04 0.08 0.07 -0.01 -0.01 0.00 59 6 -0.05 -0.05 -0.12 0.07 -0.04 -0.05 -0.01 0.00 -0.02 60 6 0.01 0.03 0.10 -0.02 0.00 0.06 0.02 0.03 0.04 61 6 0.03 0.00 0.02 -0.04 0.00 -0.02 0.04 0.01 -0.10 62 6 -0.01 0.01 -0.01 0.02 0.00 0.00 -0.01 -0.03 0.07 63 6 -0.02 -0.06 0.06 0.03 -0.06 0.03 -0.02 0.18 -0.10 64 6 0.01 0.05 -0.05 0.03 0.03 -0.06 0.05 -0.09 0.14 65 6 0.01 0.00 0.00 0.04 -0.01 0.00 0.03 -0.02 -0.01 66 6 -0.01 -0.02 0.00 -0.04 0.01 0.00 -0.05 0.10 0.02 67 6 0.00 -0.07 -0.07 -0.06 0.08 0.11 -0.04 0.00 -0.02 68 6 0.02 0.09 0.06 0.06 -0.14 -0.07 0.01 -0.01 -0.02 69 6 0.02 0.00 0.00 0.05 0.01 0.02 0.02 -0.01 0.01 70 6 -0.03 0.00 0.01 -0.07 0.00 -0.04 -0.01 0.00 -0.03 71 6 -0.03 0.01 -0.11 -0.05 0.01 0.01 -0.01 0.01 -0.07 72 6 0.05 -0.04 0.09 0.04 -0.02 0.04 -0.08 -0.04 0.13 73 6 0.06 -0.01 0.00 0.04 0.00 0.00 -0.06 0.04 -0.04 74 6 -0.06 0.01 0.00 -0.04 0.00 0.00 0.05 -0.04 0.01 75 6 -0.04 0.12 -0.01 -0.04 0.05 0.00 0.06 0.08 -0.01 76 6 0.05 -0.12 0.00 -0.06 -0.06 0.00 0.01 -0.08 -0.01 77 6 0.06 0.00 0.00 -0.05 0.01 0.00 0.01 0.04 0.01 78 6 -0.05 0.00 0.00 0.07 -0.01 0.00 -0.02 -0.02 -0.02 79 6 -0.04 0.06 0.12 0.07 0.02 0.07 -0.01 0.00 0.08 80 6 0.01 -0.03 -0.13 -0.03 -0.01 -0.04 0.01 -0.03 0.06 81 6 0.02 -0.02 0.16 -0.04 0.01 0.05 0.00 -0.02 -0.08 82 6 0.00 0.05 -0.10 0.02 0.00 -0.05 -0.05 -0.07 0.15 83 6 -0.01 0.00 0.04 0.01 -0.07 0.04 -0.01 0.08 -0.11 84 6 0.00 0.02 0.01 0.00 0.09 -0.08 0.02 -0.09 0.04 85 6 -0.01 -0.08 0.02 -0.01 -0.02 0.00 0.08 0.10 0.01 86 6 0.01 0.11 0.01 -0.07 -0.10 0.01 -0.02 -0.05 -0.01 87 6 -0.01 -0.10 -0.04 -0.01 0.15 0.06 -0.01 0.01 -0.04 88 6 0.02 0.08 0.09 0.02 -0.11 -0.13 -0.02 0.01 -0.07 89 6 0.00 -0.07 -0.13 0.07 0.06 0.13 0.01 0.03 0.05 90 6 -0.03 0.03 0.13 -0.04 0.01 -0.03 0.02 -0.01 0.04 91 6 -0.02 0.00 -0.06 -0.02 0.05 -0.10 0.03 -0.03 -0.05 92 6 0.02 -0.04 0.06 0.00 0.01 0.09 0.02 -0.09 0.08 93 6 0.04 0.09 -0.10 0.04 0.03 -0.03 -0.04 0.14 -0.11 94 6 -0.05 -0.12 0.07 0.00 -0.04 0.00 0.01 -0.09 0.07 95 6 -0.02 0.10 -0.02 0.01 -0.03 -0.01 -0.03 -0.02 -0.04 96 6 0.02 -0.08 -0.01 0.01 -0.02 -0.03 -0.01 0.04 -0.03 97 6 0.04 0.11 0.06 -0.02 0.08 0.06 0.00 0.08 0.01 98 6 -0.03 -0.11 -0.10 0.04 -0.10 -0.08 0.00 -0.05 -0.04 99 6 -0.02 0.06 0.09 0.00 0.08 0.02 0.01 0.01 0.08 100 6 0.01 -0.02 -0.13 -0.02 0.05 0.01 0.00 -0.03 -0.05 101 6 0.00 0.02 0.02 0.02 -0.02 -0.02 0.00 0.00 0.04 102 6 -0.01 0.01 0.03 0.01 -0.03 -0.02 0.01 0.00 0.03 103 6 0.00 0.02 -0.03 -0.03 0.01 -0.02 0.03 0.01 0.02 104 6 0.00 -0.05 0.02 -0.01 0.05 -0.03 -0.04 0.03 0.01 105 6 0.01 0.03 0.00 -0.01 -0.07 0.00 -0.01 0.02 0.01 106 6 -0.01 0.01 0.01 0.01 -0.05 -0.01 0.02 0.02 0.01 107 6 -0.01 0.03 0.01 0.04 0.01 0.02 0.03 -0.05 -0.01 108 6 0.00 -0.02 -0.03 -0.06 -0.02 0.02 0.00 -0.02 -0.01 109 6 0.01 -0.01 0.00 -0.02 0.01 0.06 -0.03 0.06 -0.01 110 6 0.00 -0.02 -0.03 0.01 0.00 0.05 -0.01 0.05 0.02 111 6 0.01 -0.01 0.07 0.03 -0.01 -0.06 -0.01 0.03 0.01 112 6 -0.02 0.01 -0.04 0.00 0.01 -0.03 0.03 -0.01 0.01 113 6 0.00 -0.03 -0.01 -0.02 0.03 0.03 0.03 -0.04 -0.06 114 6 0.00 0.00 -0.02 0.00 0.05 0.01 -0.02 0.01 -0.09 115 6 0.02 -0.04 0.00 0.01 -0.05 0.03 -0.01 -0.03 0.00 116 6 -0.01 0.06 0.01 0.02 0.01 -0.01 0.01 0.05 0.02 117 6 0.00 -0.03 -0.02 0.02 0.02 -0.05 0.01 -0.04 0.00 118 6 0.00 0.01 0.01 -0.03 0.03 -0.06 0.01 -0.04 0.01 119 6 0.01 -0.02 -0.05 -0.03 0.00 0.01 -0.01 -0.01 -0.01 120 6 0.00 0.01 0.03 0.03 -0.02 0.04 -0.01 0.00 -0.05 121 6 -0.01 -0.01 -0.02 0.02 -0.01 -0.01 -0.01 0.00 0.01 122 6 0.00 -0.01 0.00 -0.04 -0.02 0.03 0.04 0.02 -0.02 123 6 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.07 -0.02 0.02 124 6 0.00 -0.02 -0.01 0.06 0.03 0.02 0.02 0.03 0.01 125 6 0.00 0.02 0.02 -0.07 -0.03 -0.03 0.01 0.00 0.01 126 6 0.02 0.00 -0.02 0.04 -0.01 0.02 0.01 0.00 -0.01 127 6 -0.03 0.00 0.00 -0.03 -0.02 0.03 0.04 -0.01 0.03 128 6 0.04 0.01 0.00 0.02 0.00 0.00 -0.03 0.00 0.01 129 6 -0.04 -0.02 0.00 0.04 -0.01 0.01 -0.01 0.00 0.01 130 6 0.03 0.01 0.02 -0.04 0.00 0.01 -0.01 0.02 0.03 131 1 0.02 -0.05 0.06 -0.06 0.04 -0.05 0.06 -0.01 -0.04 132 1 -0.01 -0.02 0.01 0.03 0.05 -0.13 -0.01 -0.03 0.05 133 1 -0.01 0.09 -0.02 -0.02 -0.09 -0.01 -0.09 -0.08 -0.02 134 1 -0.01 0.00 0.00 0.09 -0.02 -0.03 0.05 0.02 -0.04 135 1 0.00 0.03 0.01 -0.11 0.06 0.00 0.00 0.01 -0.02 136 1 0.04 0.01 -0.08 0.06 0.07 0.11 0.01 -0.02 -0.04 137 1 -0.07 0.00 0.07 -0.02 0.11 -0.06 0.09 0.02 -0.07 138 1 0.06 0.03 0.03 0.06 0.16 -0.07 -0.03 0.09 -0.09 139 1 -0.07 -0.07 0.01 0.06 -0.01 -0.04 -0.04 -0.16 -0.07 140 1 0.05 -0.01 0.06 -0.07 0.04 -0.03 -0.03 -0.11 -0.07 141 1 -0.01 0.02 -0.02 0.02 -0.05 0.16 -0.04 0.03 0.05 142 1 0.03 0.05 -0.09 -0.07 -0.03 0.07 0.07 -0.01 0.11 143 1 -0.02 -0.09 0.03 0.00 0.08 0.01 -0.06 0.09 0.01 144 1 -0.01 0.00 0.01 0.09 0.01 0.02 0.01 -0.08 0.02 145 1 -0.01 -0.04 -0.02 -0.12 -0.04 0.01 0.01 0.02 0.12 146 1 0.04 -0.01 0.07 0.06 -0.08 -0.08 0.04 0.03 0.13 147 1 -0.06 0.00 -0.05 -0.04 -0.07 0.02 0.05 0.07 -0.01 148 1 0.06 -0.05 -0.03 0.03 -0.13 0.05 -0.08 0.03 0.03 149 1 -0.06 0.10 -0.01 0.07 -0.03 0.03 0.00 0.03 0.03 150 1 0.05 0.02 -0.04 -0.06 -0.07 0.00 0.00 0.00 -0.01 151 6 0.01 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.02 152 6 0.00 0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 -0.03 153 6 0.00 0.00 0.01 0.00 -0.01 -0.01 -0.02 0.00 -0.04 154 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 155 6 0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 0.00 0.01 156 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.03 0.00 0.05 157 1 0.02 -0.02 0.01 -0.01 -0.01 -0.01 -0.03 -0.08 -0.03 158 1 0.00 0.00 0.00 0.00 0.01 0.01 0.02 -0.06 0.03 159 1 0.01 0.00 0.01 -0.02 0.00 -0.01 -0.02 -0.09 -0.01 160 1 0.00 0.01 -0.01 -0.02 0.02 0.01 -0.03 -0.04 0.06 161 6 -0.01 0.00 -0.01 0.01 0.00 0.00 0.04 0.01 0.01 162 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.02 163 1 -0.01 0.01 -0.02 0.01 -0.02 0.01 0.05 -0.08 0.08 164 1 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 0.08 0.02 165 1 -0.01 -0.01 0.01 0.03 -0.02 -0.01 0.05 0.08 -0.04 166 1 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.02 0.01 188 189 190 A A A Frequencies -- 745.6208 746.5253 746.7911 Red. masses -- 9.5595 8.6456 9.6921 Frc consts -- 3.1313 2.8388 3.1847 %ModelSys -- 6.1106 13.5045 5.5788 %RealSys -- 93.8894 86.4955 94.4212 IR Inten -- 0.0300 1.6309 0.4979 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.01 -0.03 -0.01 -0.01 -0.01 0.01 0.00 -0.04 2 6 0.03 -0.01 0.00 -0.01 0.00 -0.01 -0.02 0.00 0.01 3 6 0.03 0.02 -0.03 0.00 0.01 -0.01 0.00 0.03 -0.06 4 6 0.01 0.00 -0.01 0.03 0.04 0.01 -0.01 0.03 -0.01 5 6 0.01 -0.03 0.01 0.03 -0.01 0.01 -0.04 -0.01 0.00 6 6 0.01 -0.01 0.00 -0.01 0.03 0.01 0.02 0.01 0.00 7 6 0.00 -0.04 0.00 -0.03 -0.03 0.01 0.01 -0.03 0.00 8 6 0.02 0.01 0.01 0.00 -0.03 -0.04 -0.01 -0.04 -0.05 9 6 0.04 -0.01 0.00 0.01 -0.01 0.00 0.01 0.01 0.01 10 6 -0.07 -0.01 0.02 0.02 0.00 -0.03 0.02 0.00 -0.04 11 6 -0.03 0.00 0.02 0.03 0.02 -0.02 0.02 0.00 0.03 12 6 0.03 -0.05 0.03 -0.03 -0.01 0.04 -0.01 -0.02 0.04 13 6 0.03 0.01 -0.03 -0.04 -0.01 0.04 -0.02 0.01 -0.01 14 6 -0.02 -0.04 0.01 0.00 -0.02 0.01 -0.03 -0.02 0.00 15 6 -0.02 0.06 -0.03 -0.01 -0.05 0.00 -0.02 0.00 -0.01 16 6 -0.02 0.06 0.02 0.02 0.03 -0.01 0.02 -0.02 -0.02 17 6 -0.01 -0.02 0.00 0.01 0.03 0.02 0.02 0.03 0.00 18 6 0.05 0.01 0.04 0.01 0.01 0.03 0.01 -0.01 -0.01 19 6 0.04 -0.03 0.01 0.01 0.02 0.03 0.00 0.04 0.05 20 6 -0.05 -0.01 -0.03 -0.01 -0.01 -0.02 -0.01 0.00 0.04 21 6 -0.02 0.02 0.06 0.00 -0.05 0.05 0.01 -0.06 -0.03 22 6 0.03 0.01 0.05 -0.01 -0.03 -0.01 -0.01 -0.07 0.02 23 6 0.01 0.09 -0.03 -0.01 0.03 -0.06 -0.02 0.02 -0.02 24 6 0.00 -0.04 0.08 -0.04 0.02 -0.01 -0.01 0.02 0.00 25 6 -0.02 0.02 0.03 0.00 0.00 0.06 -0.01 -0.01 0.06 26 6 -0.01 0.03 0.02 0.00 -0.03 0.05 0.02 0.02 0.06 27 6 0.01 -0.03 -0.06 0.03 0.02 0.02 0.01 -0.03 0.03 28 6 0.02 0.05 -0.02 0.02 -0.07 -0.09 0.00 -0.04 0.00 29 6 0.03 0.05 -0.05 0.01 0.07 0.02 -0.01 0.04 0.04 30 6 -0.02 0.06 -0.04 0.00 0.07 0.06 -0.01 0.02 -0.02 31 6 -0.01 0.02 0.11 -0.04 0.01 -0.14 0.00 0.04 -0.07 32 6 -0.03 0.05 -0.04 -0.01 -0.10 0.17 0.02 -0.01 0.09 33 6 0.01 -0.03 -0.04 -0.01 0.03 -0.07 0.01 0.05 -0.03 34 6 0.00 -0.04 -0.03 0.01 0.05 -0.06 0.00 0.02 -0.01 35 6 0.02 -0.04 -0.01 0.01 -0.11 0.00 -0.01 -0.16 0.02 36 6 0.02 0.08 0.01 -0.01 0.09 -0.01 0.00 0.15 0.00 37 6 0.00 -0.06 0.01 -0.01 -0.03 -0.05 0.00 0.00 -0.03 38 6 0.00 -0.06 0.00 0.00 -0.03 -0.06 -0.01 -0.03 -0.05 39 6 -0.04 0.07 0.10 0.02 0.06 0.12 0.00 0.01 0.07 40 6 0.02 -0.01 -0.15 0.03 -0.03 -0.06 0.01 -0.04 -0.04 41 6 0.08 -0.05 0.12 0.02 -0.02 -0.04 -0.01 0.00 0.04 42 6 -0.02 0.01 -0.02 0.02 -0.04 0.08 0.00 0.02 -0.01 43 6 -0.06 0.04 0.00 0.02 0.08 -0.04 0.03 -0.03 0.02 44 6 0.00 -0.02 0.05 -0.03 0.00 0.03 0.05 0.01 -0.02 45 6 0.01 0.02 0.02 -0.04 -0.02 0.02 0.02 -0.03 -0.02 46 6 0.01 -0.01 -0.03 0.02 0.01 0.01 -0.01 0.04 0.00 47 6 -0.02 0.01 -0.02 0.02 -0.02 0.00 -0.04 0.00 0.02 48 6 -0.07 0.00 -0.03 -0.01 -0.05 -0.02 -0.01 0.01 0.03 49 6 -0.02 0.03 0.07 -0.01 0.03 0.06 0.00 -0.04 -0.04 50 6 0.06 -0.05 -0.13 -0.05 0.03 0.07 -0.01 0.03 0.06 51 6 0.08 -0.05 0.11 -0.02 0.06 -0.12 -0.01 0.05 -0.07 52 6 -0.02 0.02 -0.12 0.05 -0.04 0.21 0.01 0.03 0.03 53 6 -0.05 -0.06 0.08 0.06 0.13 -0.11 0.02 0.00 0.03 54 6 0.01 0.06 -0.03 0.02 -0.05 0.01 0.03 0.11 -0.08 55 6 0.01 -0.06 0.00 0.00 0.04 -0.07 0.01 -0.20 0.00 56 6 0.01 0.02 -0.02 -0.01 -0.06 -0.06 0.00 0.22 -0.01 57 6 0.00 0.00 -0.01 -0.02 0.06 0.01 -0.03 -0.14 -0.09 58 6 -0.07 -0.07 -0.07 -0.02 -0.10 -0.07 -0.01 0.03 0.06 59 6 -0.05 0.02 0.15 -0.01 0.03 0.15 -0.02 -0.03 -0.03 60 6 0.09 -0.09 -0.12 0.00 -0.05 -0.01 -0.02 -0.02 -0.03 61 6 0.06 0.00 0.00 -0.03 0.02 -0.07 -0.02 -0.01 0.02 62 6 -0.08 0.01 0.00 0.02 -0.01 0.06 0.02 0.00 -0.03 63 6 -0.06 -0.04 0.00 0.05 -0.02 0.00 0.02 0.00 0.00 64 6 0.01 0.03 -0.06 0.03 0.05 -0.06 0.03 -0.03 0.03 65 6 0.03 -0.01 0.00 0.00 -0.05 -0.01 0.03 0.02 0.01 66 6 0.01 0.00 0.00 0.01 0.10 0.01 -0.05 -0.04 0.00 67 6 -0.02 0.00 0.03 -0.02 -0.08 -0.04 -0.02 0.04 0.00 68 6 -0.07 -0.01 0.02 -0.02 -0.01 0.00 0.00 0.03 -0.01 69 6 -0.08 0.01 0.00 0.00 0.00 0.03 0.02 0.00 -0.02 70 6 0.06 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 71 6 0.09 0.05 -0.12 0.01 -0.01 0.03 -0.03 -0.07 0.12 72 6 -0.02 -0.02 0.13 0.03 -0.03 0.04 0.01 0.01 -0.16 73 6 -0.01 0.00 0.00 0.03 0.09 -0.09 -0.03 -0.05 0.05 74 6 0.01 0.00 0.00 -0.04 -0.12 0.04 -0.01 0.07 -0.03 75 6 0.01 0.07 -0.01 -0.03 0.10 -0.04 0.04 0.11 0.06 76 6 0.01 -0.04 0.01 0.00 -0.14 -0.03 -0.03 -0.10 0.06 77 6 0.03 0.02 0.01 0.02 0.17 0.07 0.01 -0.10 -0.04 78 6 -0.03 -0.01 -0.01 0.00 -0.12 -0.10 0.01 0.07 0.06 79 6 -0.05 -0.01 -0.13 -0.01 0.05 0.09 -0.02 -0.01 -0.11 80 6 0.10 0.07 0.12 -0.03 0.01 0.00 0.00 0.04 0.06 81 6 0.08 0.04 -0.12 -0.02 0.01 -0.01 0.01 0.00 -0.02 82 6 -0.02 -0.01 0.02 0.03 -0.02 0.00 -0.01 0.00 -0.03 83 6 0.00 -0.10 0.04 0.01 -0.01 0.02 -0.03 -0.03 0.04 84 6 0.00 0.05 -0.08 0.00 0.02 -0.01 -0.03 -0.04 0.00 85 6 0.01 -0.03 -0.02 -0.01 -0.06 0.03 0.02 0.06 0.00 86 6 0.00 0.01 0.03 -0.01 0.06 0.03 0.00 -0.06 -0.01 87 6 0.01 0.04 0.07 -0.01 0.00 0.00 0.03 0.01 -0.04 88 6 0.02 -0.06 0.01 0.00 0.00 0.00 0.01 0.08 0.05 89 6 -0.02 -0.02 -0.06 0.00 0.02 0.02 0.00 0.01 -0.01 90 6 0.07 0.05 0.13 0.01 0.00 -0.05 -0.04 -0.04 -0.07 91 6 0.00 -0.02 -0.12 0.00 -0.01 0.01 -0.03 -0.04 0.14 92 6 -0.04 -0.05 0.05 0.00 -0.01 0.00 0.02 0.06 -0.18 93 6 -0.05 0.07 -0.09 0.01 0.00 -0.03 0.03 -0.07 0.05 94 6 0.00 -0.06 0.03 -0.03 -0.04 0.01 0.05 -0.06 0.07 95 6 0.02 0.03 0.01 0.00 0.04 0.03 0.02 0.18 -0.03 96 6 0.02 -0.08 -0.01 0.02 -0.04 0.03 -0.04 -0.17 -0.01 97 6 0.00 0.01 0.02 0.03 0.08 0.06 -0.04 0.07 0.05 98 6 -0.06 0.06 0.05 -0.01 -0.08 -0.07 -0.01 0.06 0.02 99 6 -0.05 -0.06 -0.09 -0.02 0.04 0.01 0.02 -0.06 -0.14 100 6 0.01 0.01 0.14 -0.02 0.03 -0.02 0.04 0.04 0.08 101 6 -0.02 -0.02 -0.05 0.01 0.00 0.05 0.02 0.07 -0.02 102 6 0.02 -0.01 -0.06 -0.01 0.03 -0.04 0.00 0.07 0.00 103 6 0.02 -0.02 0.03 -0.02 -0.02 0.02 0.01 -0.02 0.05 104 6 0.00 0.00 0.01 0.00 -0.03 0.01 0.00 -0.04 -0.01 105 6 -0.02 -0.01 -0.02 0.00 0.03 -0.02 -0.01 0.00 -0.08 106 6 -0.02 -0.03 -0.01 0.00 -0.05 -0.02 0.03 0.01 -0.08 107 6 0.01 0.04 0.00 0.00 0.04 0.01 0.00 0.02 0.00 108 6 0.02 -0.01 -0.01 0.00 0.03 0.02 -0.01 0.03 0.06 109 6 0.03 -0.05 0.05 0.01 -0.02 -0.02 -0.02 -0.06 -0.04 110 6 -0.03 -0.05 0.05 0.00 -0.01 0.04 -0.01 -0.05 -0.02 111 6 -0.04 0.00 -0.02 0.00 -0.01 -0.03 0.03 -0.01 -0.01 112 6 0.03 0.04 -0.03 -0.01 0.00 0.00 -0.01 0.02 -0.06 113 6 0.01 0.03 0.03 0.00 0.03 -0.01 0.00 -0.08 0.07 114 6 0.01 0.05 0.03 0.01 0.01 0.02 0.00 -0.05 0.03 115 6 -0.03 -0.06 0.03 0.01 -0.01 0.00 -0.02 0.04 0.00 116 6 -0.02 -0.05 -0.02 -0.01 0.03 -0.01 0.03 -0.01 0.02 117 6 0.00 0.05 -0.02 -0.01 -0.03 -0.03 0.00 0.03 0.07 118 6 0.01 0.06 -0.01 -0.02 0.03 -0.01 0.01 0.03 0.08 119 6 0.04 0.03 -0.01 0.01 -0.01 -0.01 0.00 -0.04 -0.06 120 6 -0.05 0.02 0.02 0.02 -0.01 -0.03 -0.02 0.02 -0.02 121 6 -0.08 0.02 0.03 0.02 -0.01 0.01 -0.01 0.00 0.04 122 6 0.03 0.01 0.00 -0.03 0.00 -0.02 -0.01 0.01 0.00 123 6 0.01 0.03 -0.01 0.00 0.02 0.00 -0.03 0.01 0.00 124 6 0.02 0.01 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 125 6 0.04 0.01 -0.01 0.00 -0.02 -0.02 0.01 0.00 0.00 126 6 -0.07 0.02 -0.02 -0.01 -0.01 0.01 0.04 0.00 0.05 127 6 0.03 -0.01 0.04 -0.02 0.00 0.01 -0.02 0.01 -0.02 128 6 -0.01 0.04 -0.01 0.02 -0.01 0.01 -0.03 0.04 -0.01 129 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.02 -0.05 -0.01 130 6 0.05 -0.01 -0.03 0.02 0.01 0.01 0.01 0.00 0.00 131 1 0.05 -0.02 -0.09 -0.05 0.02 0.02 -0.02 0.06 -0.11 132 1 -0.12 -0.03 -0.03 0.05 0.02 0.05 -0.02 0.02 -0.07 133 1 0.01 -0.13 0.00 0.00 0.04 -0.01 -0.04 0.04 -0.02 134 1 0.03 -0.16 -0.01 0.01 -0.04 0.00 0.02 0.03 -0.03 135 1 0.06 -0.03 0.06 0.00 -0.01 0.04 0.02 -0.06 -0.16 136 1 -0.11 -0.03 0.01 -0.02 0.01 0.09 0.06 -0.03 -0.08 137 1 0.03 -0.08 0.07 -0.02 0.07 -0.03 -0.05 -0.10 0.09 138 1 -0.03 0.01 -0.01 0.05 0.07 -0.01 -0.06 -0.08 0.05 139 1 -0.02 0.01 0.03 -0.02 -0.06 -0.01 0.06 0.08 0.04 140 1 0.07 -0.05 -0.01 0.02 -0.02 -0.01 0.04 0.12 0.10 141 1 -0.12 0.05 0.03 -0.02 -0.02 0.05 0.01 -0.02 0.03 142 1 0.05 0.02 0.09 -0.03 -0.02 0.02 -0.04 -0.05 0.10 143 1 0.02 0.11 0.00 0.02 -0.10 0.00 -0.05 -0.01 0.03 144 1 0.04 0.14 0.01 -0.04 -0.04 -0.02 0.04 0.01 0.03 145 1 0.07 0.03 -0.05 0.03 0.04 0.11 0.01 0.04 0.09 146 1 -0.10 0.05 0.00 0.05 0.01 0.08 0.03 0.01 0.01 147 1 0.03 0.09 -0.08 -0.08 0.10 -0.11 -0.02 0.02 -0.02 148 1 -0.03 0.01 0.00 -0.01 0.15 -0.10 -0.03 -0.02 0.01 149 1 -0.02 -0.03 -0.04 0.04 -0.16 -0.07 0.03 0.02 0.00 150 1 0.08 0.03 0.01 0.04 -0.14 -0.11 0.02 -0.05 -0.05 151 6 0.00 0.00 0.00 0.03 -0.08 0.04 -0.02 0.06 -0.02 152 6 0.00 0.00 0.00 -0.02 0.06 -0.04 0.02 -0.04 0.02 153 6 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.00 0.01 0.01 154 6 0.00 0.00 0.00 -0.01 0.05 -0.01 0.01 -0.03 0.00 155 6 0.00 0.00 0.00 -0.01 -0.03 0.02 0.00 0.02 -0.01 156 6 0.00 0.00 0.00 -0.04 0.04 0.03 0.02 -0.02 -0.01 157 1 0.01 -0.02 0.00 0.03 -0.22 0.00 -0.03 0.12 -0.01 158 1 0.01 -0.02 0.00 0.03 -0.09 0.03 -0.01 0.04 -0.01 159 1 0.01 -0.02 0.00 0.01 -0.14 0.00 -0.01 0.07 0.00 160 1 0.01 -0.01 0.00 -0.06 0.05 0.03 0.03 -0.04 -0.01 161 6 0.00 0.00 0.00 0.03 0.01 0.01 -0.01 -0.01 0.00 162 6 0.00 0.00 0.00 0.02 0.00 -0.02 -0.01 0.00 0.01 163 1 0.00 -0.01 0.01 0.05 -0.03 0.06 -0.02 -0.01 -0.02 164 1 0.00 0.00 0.00 0.02 0.06 0.01 -0.02 -0.02 0.00 165 1 0.00 0.01 0.00 0.07 -0.02 -0.02 -0.04 0.04 0.01 166 1 0.00 0.00 0.00 0.01 -0.01 0.02 0.00 0.01 -0.01 191 192 193 A A A Frequencies -- 747.5030 749.1860 751.7031 Red. masses -- 9.3692 8.8361 9.5090 Frc consts -- 3.0844 2.9221 3.1658 %ModelSys -- 21.6678 12.7187 16.5905 %RealSys -- 78.3322 87.2813 83.4095 IR Inten -- 3.5145 2.2035 0.1043 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 -0.01 0.01 -0.02 0.01 0.00 -0.01 2 6 -0.04 0.01 0.02 -0.03 0.03 -0.02 0.04 -0.01 0.01 3 6 -0.01 0.01 -0.03 -0.02 0.00 -0.02 -0.01 0.02 0.02 4 6 -0.02 0.00 -0.03 0.02 -0.03 -0.01 -0.01 -0.01 -0.03 5 6 -0.02 -0.02 0.00 0.05 -0.02 0.02 0.02 -0.01 0.01 6 6 0.03 -0.02 -0.01 0.02 -0.03 0.00 0.00 0.01 0.01 7 6 0.01 -0.02 0.01 -0.01 -0.02 0.02 0.01 0.01 -0.02 8 6 -0.01 0.01 0.03 -0.02 0.01 0.01 0.00 -0.02 0.02 9 6 -0.03 0.02 0.00 -0.04 0.02 0.01 -0.05 0.01 0.01 10 6 0.01 0.02 0.02 -0.01 0.01 0.01 -0.01 0.00 -0.01 11 6 0.01 0.01 0.00 0.02 0.03 0.02 0.00 0.00 0.00 12 6 0.03 0.01 -0.02 0.02 0.00 -0.02 0.00 0.02 0.02 13 6 0.05 -0.01 -0.02 0.02 -0.02 -0.01 0.06 0.00 -0.01 14 6 0.00 0.01 -0.02 -0.02 0.00 -0.02 0.03 -0.01 0.00 15 6 -0.02 0.00 -0.01 -0.03 -0.02 -0.02 -0.02 0.00 -0.02 16 6 -0.01 -0.01 0.01 -0.03 -0.01 0.02 0.02 0.00 -0.02 17 6 0.00 0.00 0.00 -0.02 0.01 0.03 -0.02 0.01 0.00 18 6 0.02 -0.01 0.00 0.05 -0.01 0.02 -0.06 0.00 -0.01 19 6 0.01 -0.01 0.01 0.03 0.01 0.02 0.00 -0.03 0.02 20 6 0.01 0.01 0.03 0.01 0.02 -0.03 0.00 0.01 0.00 21 6 0.01 0.01 -0.04 0.01 0.03 0.02 -0.03 0.11 -0.05 22 6 0.01 -0.02 0.05 0.01 -0.02 0.08 0.01 0.06 0.11 23 6 0.03 -0.02 0.00 0.04 0.04 -0.08 0.05 0.01 0.00 24 6 0.01 -0.01 -0.01 -0.04 -0.08 0.02 0.07 -0.02 -0.01 25 6 -0.01 -0.01 -0.01 -0.01 0.07 -0.02 0.02 -0.10 -0.10 26 6 0.00 0.06 0.02 -0.02 0.02 0.02 -0.03 0.09 -0.11 27 6 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0.00 158 1 0.08 -0.15 0.00 0.04 -0.03 -0.01 0.05 -0.17 0.03 159 1 0.08 -0.15 0.04 0.03 -0.03 0.01 0.07 -0.20 0.03 160 1 0.09 -0.14 0.00 0.04 -0.02 -0.03 0.05 -0.16 0.05 161 6 -0.01 -0.03 -0.02 -0.02 -0.02 -0.02 0.01 0.01 0.01 162 6 -0.02 -0.01 0.02 -0.02 0.00 0.02 0.01 0.00 -0.01 163 1 0.01 -0.10 0.05 0.00 -0.05 0.03 0.01 0.02 -0.01 164 1 -0.09 0.00 -0.02 -0.07 0.00 -0.02 0.02 0.02 0.01 165 1 -0.07 0.03 0.02 -0.04 -0.04 0.03 0.02 0.02 -0.01 166 1 -0.03 0.07 -0.01 -0.01 0.00 0.00 -0.02 0.12 -0.02 205 206 207 A A A Frequencies -- 770.7918 774.4633 775.5261 Red. masses -- 5.4461 5.0997 4.1594 Frc consts -- 1.9064 1.8022 1.4739 %ModelSys -- 15.5015 1.6485 25.9496 %RealSys -- 84.4985 98.3515 74.0504 IR Inten -- 1.9278 0.2939 3.6900 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.02 -0.02 0.00 0.01 -0.01 -0.01 0.00 -0.02 2 6 -0.03 0.00 0.03 -0.01 0.00 0.03 -0.02 -0.01 0.04 3 6 -0.01 0.04 -0.04 0.00 0.03 -0.04 0.01 0.04 -0.06 4 6 -0.01 0.03 -0.03 0.00 -0.02 -0.02 0.00 0.04 -0.02 5 6 -0.03 -0.02 -0.01 0.01 -0.02 0.00 0.00 -0.02 0.02 6 6 0.02 0.01 -0.01 0.00 -0.04 0.00 0.00 0.02 0.02 7 6 0.01 -0.03 0.00 0.00 0.01 0.02 0.00 -0.04 -0.02 8 6 0.01 -0.05 -0.02 0.00 0.05 0.04 -0.01 -0.04 -0.06 9 6 0.02 0.00 0.02 -0.01 -0.01 -0.04 0.01 0.02 0.04 10 6 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 -0.02 11 6 0.00 0.03 0.01 -0.01 -0.02 -0.05 0.01 0.01 0.06 12 6 -0.01 0.01 0.06 0.00 -0.05 0.03 0.00 0.01 0.00 13 6 -0.01 0.03 -0.02 -0.01 0.00 0.01 -0.01 0.00 -0.02 14 6 0.00 0.02 -0.01 0.00 -0.04 0.03 -0.02 0.00 -0.02 15 6 -0.01 -0.02 -0.05 0.00 0.06 0.00 0.00 -0.01 0.01 16 6 0.00 0.00 -0.05 0.00 0.05 0.00 0.00 0.02 0.01 17 6 -0.01 -0.01 0.00 0.00 -0.04 -0.03 0.02 -0.01 -0.02 18 6 0.02 -0.04 -0.02 -0.01 -0.01 -0.01 0.01 0.00 -0.02 19 6 0.01 0.00 0.07 0.00 -0.04 -0.02 0.00 -0.01 0.00 20 6 0.00 -0.01 0.04 0.00 -0.01 0.05 -0.01 -0.01 0.07 21 6 0.01 0.00 -0.12 0.00 0.01 -0.09 0.01 -0.02 -0.11 22 6 0.00 -0.05 0.10 0.00 -0.04 0.08 0.00 -0.07 0.08 23 6 0.02 0.05 -0.04 0.00 0.06 -0.03 0.01 0.04 -0.03 24 6 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-0.01 0.06 43 6 0.00 0.00 -0.02 0.00 -0.02 0.00 0.02 0.03 -0.02 44 6 0.01 0.04 -0.03 0.00 -0.01 -0.02 0.01 -0.01 0.01 45 6 0.02 -0.04 0.05 0.02 0.02 -0.01 0.00 -0.03 0.01 46 6 -0.01 0.04 0.05 0.01 -0.01 0.00 -0.01 0.02 0.01 47 6 0.00 -0.03 -0.02 0.00 0.00 0.02 -0.01 0.02 0.00 48 6 -0.01 0.01 -0.02 0.01 -0.01 0.01 -0.02 0.00 -0.01 49 6 0.00 0.04 0.01 0.01 -0.01 -0.02 0.00 0.00 0.04 50 6 0.01 0.02 -0.05 0.02 0.00 0.03 -0.01 -0.02 -0.04 51 6 -0.01 -0.01 0.03 0.00 -0.03 0.01 0.00 0.00 0.00 52 6 0.03 0.00 -0.01 -0.01 -0.03 -0.02 0.00 0.00 0.00 53 6 0.01 0.01 0.00 -0.02 0.02 -0.03 0.01 -0.02 0.00 54 6 0.01 -0.04 0.01 -0.01 -0.02 0.01 0.01 -0.02 -0.01 55 6 0.01 0.00 -0.01 -0.01 0.00 0.00 0.01 0.02 -0.01 56 6 -0.02 -0.01 -0.02 -0.01 0.01 -0.01 -0.01 -0.03 -0.01 57 6 -0.01 0.06 0.00 -0.01 -0.02 -0.01 0.00 0.03 -0.01 58 6 -0.01 -0.01 -0.02 -0.02 0.02 0.03 -0.02 0.01 0.00 59 6 -0.02 0.01 0.01 -0.01 -0.03 0.02 -0.01 0.00 0.01 60 6 0.00 -0.01 0.03 0.00 -0.03 -0.01 0.00 -0.01 0.03 61 6 0.01 0.00 0.00 -0.01 -0.01 0.01 0.00 -0.01 -0.03 62 6 0.01 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.02 63 6 0.01 0.01 0.00 0.00 0.02 0.01 -0.02 0.03 -0.02 64 6 0.00 -0.06 0.03 0.00 0.02 0.01 0.00 -0.03 0.02 65 6 0.02 0.01 0.00 -0.01 0.00 0.01 0.00 0.02 -0.03 66 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.04 -0.02 67 6 -0.01 0.03 0.02 0.00 0.00 -0.02 0.01 0.03 0.02 68 6 -0.02 -0.01 0.02 0.00 0.01 -0.01 0.01 -0.02 0.00 69 6 -0.03 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 -0.01 70 6 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.01 71 6 -0.01 0.01 -0.03 0.01 0.03 0.00 0.00 0.00 0.00 72 6 0.02 0.00 0.01 0.00 0.03 0.03 0.00 0.00 0.01 73 6 0.03 -0.01 0.00 0.01 0.00 0.00 0.01 0.03 -0.01 74 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 -0.02 0.04 75 6 0.01 -0.01 0.02 0.00 0.00 0.00 -0.01 0.03 0.00 76 6 -0.01 0.03 0.02 0.00 0.00 0.00 0.00 -0.03 0.00 77 6 -0.02 -0.01 -0.01 0.01 -0.01 -0.01 0.00 0.03 0.03 78 6 -0.02 0.01 0.00 0.01 0.01 0.00 0.00 -0.03 -0.01 79 6 -0.02 0.00 -0.01 0.00 0.02 -0.03 0.00 0.00 0.01 80 6 0.00 0.01 -0.03 0.01 0.03 0.01 0.00 0.00 0.02 81 6 0.00 0.03 0.07 0.01 0.00 0.03 -0.01 0.03 -0.04 82 6 0.01 0.04 -0.02 0.00 0.02 -0.03 -0.02 0.01 0.05 83 6 0.02 -0.05 0.05 0.00 -0.07 0.05 0.00 0.02 -0.02 84 6 0.01 -0.06 0.01 0.00 0.03 -0.04 0.01 0.02 -0.01 85 6 0.02 0.06 -0.05 0.01 -0.02 0.01 0.01 0.00 0.00 86 6 -0.01 -0.05 -0.05 0.01 0.01 0.01 0.01 0.01 0.00 87 6 -0.01 0.06 0.00 0.00 0.00 0.02 0.01 -0.03 -0.01 88 6 -0.01 0.04 0.02 0.00 -0.06 -0.04 0.00 -0.03 -0.02 89 6 0.00 -0.03 -0.01 0.00 0.02 0.02 0.01 -0.01 0.04 90 6 0.00 -0.02 0.05 0.01 0.01 -0.04 0.01 -0.03 -0.04 91 6 0.00 -0.03 -0.06 -0.01 -0.03 0.09 0.01 -0.01 0.07 92 6 0.00 -0.02 -0.01 0.01 0.01 -0.08 -0.01 0.02 -0.03 93 6 0.01 0.01 0.00 -0.01 0.00 0.02 -0.01 -0.01 0.00 94 6 0.01 0.03 0.00 0.00 0.02 0.00 -0.01 -0.02 -0.01 95 6 0.00 -0.04 0.04 0.00 -0.03 0.00 -0.01 -0.02 -0.02 96 6 0.02 0.06 0.04 0.00 -0.02 -0.01 0.01 0.03 -0.02 97 6 -0.01 -0.07 0.01 -0.01 0.01 -0.01 0.00 0.01 -0.01 98 6 -0.01 0.00 0.02 -0.01 0.00 -0.02 0.01 0.01 0.00 99 6 -0.01 0.01 -0.02 0.01 0.01 0.07 0.02 -0.02 -0.04 100 6 -0.01 0.01 -0.10 0.00 -0.04 -0.09 -0.01 0.01 0.05 101 6 0.00 0.00 0.15 -0.01 -0.02 0.14 0.00 -0.01 -0.07 102 6 0.00 0.06 -0.12 0.00 0.05 -0.12 0.00 -0.05 0.05 103 6 -0.01 -0.05 0.06 0.01 -0.05 0.07 -0.01 0.03 -0.05 104 6 -0.02 -0.02 0.02 0.00 0.02 0.01 0.00 0.03 -0.02 105 6 -0.01 0.07 -0.03 -0.02 -0.03 0.01 0.00 -0.06 0.02 106 6 0.00 -0.07 -0.03 -0.02 0.01 0.00 0.00 0.07 0.01 107 6 0.01 0.02 -0.01 0.00 0.00 -0.02 0.00 -0.04 -0.02 108 6 0.01 0.05 0.03 0.00 -0.06 -0.04 0.01 -0.04 -0.06 109 6 0.01 -0.03 -0.05 -0.01 0.05 0.11 0.00 0.07 0.06 110 6 0.00 -0.02 0.09 -0.02 -0.03 -0.13 0.00 0.01 -0.11 111 6 0.00 -0.03 -0.02 0.00 0.02 0.06 -0.01 0.01 0.08 112 6 -0.01 -0.02 -0.05 0.00 0.04 -0.02 0.00 0.01 -0.01 113 6 -0.02 -0.02 0.00 0.02 -0.06 0.07 -0.01 0.00 0.02 114 6 -0.01 0.05 0.00 0.02 0.05 -0.04 -0.01 0.02 0.00 115 6 0.00 0.03 0.04 0.00 -0.05 -0.01 0.00 -0.01 0.02 116 6 0.00 0.00 0.04 0.00 -0.04 0.01 0.01 0.03 0.03 117 6 0.01 -0.09 -0.03 0.02 0.05 0.03 0.02 -0.04 -0.01 118 6 0.02 0.05 0.03 0.01 -0.06 -0.05 0.02 0.02 0.04 119 6 0.01 0.01 -0.07 0.00 0.04 0.02 0.00 -0.02 -0.03 120 6 0.00 0.01 -0.06 -0.01 0.01 -0.08 0.01 0.00 0.05 121 6 0.01 -0.02 0.03 0.00 0.00 0.02 0.01 0.00 -0.01 122 6 -0.03 0.00 -0.04 0.00 0.02 -0.04 0.01 -0.02 0.03 123 6 -0.03 0.03 0.01 0.01 0.03 -0.01 -0.02 -0.01 0.03 124 6 0.03 -0.01 0.01 0.00 0.04 0.00 0.00 0.02 0.02 125 6 0.02 0.00 -0.03 0.00 0.02 0.04 -0.01 0.03 0.04 126 6 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 0.00 -0.02 127 6 -0.01 -0.02 0.02 -0.01 0.01 -0.01 0.00 -0.01 -0.02 128 6 0.00 -0.02 0.01 0.00 0.03 -0.03 0.02 -0.01 -0.02 129 6 -0.01 0.01 0.01 0.00 0.04 0.03 -0.02 -0.01 -0.02 130 6 0.02 0.04 0.02 -0.01 0.01 0.02 -0.01 0.01 0.00 131 1 -0.04 0.03 -0.04 0.01 0.01 -0.02 0.00 0.02 -0.05 132 1 0.02 -0.02 0.09 0.01 -0.03 0.14 -0.01 0.02 -0.15 133 1 -0.04 -0.04 -0.01 0.03 -0.26 0.02 -0.01 -0.04 0.04 134 1 0.04 -0.07 -0.01 0.02 -0.23 -0.01 0.00 -0.02 0.03 135 1 0.03 -0.01 0.01 0.00 0.00 -0.04 0.00 -0.01 -0.03 136 1 -0.01 0.04 0.08 0.02 -0.05 -0.17 0.01 -0.03 -0.16 137 1 -0.01 0.12 -0.07 -0.05 -0.18 0.15 -0.02 -0.07 0.05 138 1 0.02 0.12 -0.11 -0.02 -0.11 0.09 0.01 -0.04 -0.03 139 1 -0.03 -0.16 -0.11 -0.03 -0.13 -0.08 -0.01 0.01 -0.04 140 1 0.01 -0.13 -0.07 -0.05 -0.19 -0.15 0.00 0.06 0.05 141 1 0.02 0.01 -0.06 0.01 0.03 -0.11 0.01 0.01 -0.14 142 1 -0.04 -0.02 0.04 0.00 0.01 0.01 -0.01 0.01 -0.01 143 1 -0.04 0.02 0.02 0.04 0.21 -0.02 -0.01 0.00 0.04 144 1 0.04 0.06 0.01 0.03 0.18 0.00 0.01 0.03 0.04 145 1 0.03 0.02 -0.01 0.00 0.03 0.05 0.00 -0.01 -0.03 146 1 -0.01 -0.03 -0.06 0.03 0.06 0.19 -0.02 -0.03 -0.14 147 1 -0.02 -0.11 0.07 -0.02 0.19 -0.15 0.00 -0.08 0.06 148 1 0.00 -0.14 0.12 0.00 0.10 -0.07 -0.01 -0.06 0.00 149 1 -0.02 0.16 0.12 -0.01 0.12 0.07 0.00 0.07 0.01 150 1 0.02 0.11 0.06 -0.02 0.18 0.14 0.00 0.10 0.06 151 6 -0.01 0.01 -0.02 0.00 0.00 0.00 0.04 -0.11 0.00 152 6 -0.02 0.05 0.01 0.00 -0.01 0.00 -0.01 0.01 0.02 153 6 0.03 -0.04 0.03 -0.01 0.01 0.00 0.00 0.06 0.02 154 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.05 0.00 155 6 0.02 -0.04 0.01 0.00 0.01 0.00 -0.02 0.02 0.00 156 6 0.02 -0.03 -0.02 0.00 0.01 0.00 -0.02 0.05 -0.03 157 1 -0.02 0.15 0.00 0.01 -0.03 0.00 0.14 -0.28 0.07 158 1 -0.09 0.27 -0.05 0.02 -0.06 0.01 0.17 -0.35 0.03 159 1 -0.11 0.31 -0.04 0.03 -0.06 0.01 0.14 -0.37 0.07 160 1 -0.06 0.23 -0.07 0.02 -0.05 0.01 0.08 -0.14 0.00 161 6 -0.02 -0.01 0.00 0.00 0.00 0.00 -0.02 0.02 -0.06 162 6 -0.02 0.00 0.01 0.00 0.00 0.00 -0.02 0.00 0.02 163 1 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.03 0.00 0.08 164 1 -0.04 -0.04 0.00 0.01 -0.01 0.00 -0.13 0.15 -0.06 165 1 -0.03 -0.01 0.02 0.00 0.01 0.00 0.01 -0.19 0.05 166 1 0.03 -0.18 0.02 -0.01 0.04 -0.01 -0.07 0.16 0.00 208 209 210 A A A Frequencies -- 776.1595 777.5818 779.1774 Red. masses -- 5.2468 8.0698 6.1482 Frc consts -- 1.8623 2.8748 2.1992 %ModelSys -- 5.6885 4.4893 16.3734 %RealSys -- 94.3115 95.5107 83.6266 IR Inten -- 0.2763 0.0301 1.8990 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.03 0.03 0.00 -0.04 -0.03 -0.03 -0.04 2 6 0.00 -0.01 0.04 0.03 -0.02 0.02 0.01 -0.04 -0.01 3 6 0.00 0.03 0.01 0.01 0.05 -0.05 0.01 0.02 -0.03 4 6 0.00 0.07 -0.02 -0.01 -0.02 0.00 0.02 0.06 -0.01 5 6 -0.01 -0.04 0.00 -0.04 -0.02 0.00 0.01 -0.03 0.01 6 6 0.01 0.03 -0.01 -0.03 -0.04 0.00 -0.01 0.02 0.00 7 6 0.00 -0.08 -0.01 0.01 0.03 0.00 -0.02 -0.05 0.00 8 6 0.00 -0.02 0.03 0.02 0.05 0.05 -0.01 -0.01 -0.01 9 6 0.00 0.02 0.03 0.03 -0.04 -0.01 0.01 0.03 -0.01 10 6 0.00 0.01 0.04 0.00 -0.02 0.06 0.05 0.03 -0.02 11 6 0.00 0.03 -0.02 -0.02 0.01 -0.09 0.00 -0.03 0.00 12 6 -0.01 0.02 -0.04 -0.02 0.06 -0.10 0.01 -0.05 0.05 13 6 -0.01 -0.03 0.02 -0.02 -0.02 0.07 -0.01 0.03 -0.03 14 6 -0.01 0.00 0.00 0.01 0.06 0.00 -0.02 0.00 0.00 15 6 0.00 -0.05 0.03 0.01 -0.12 0.04 0.00 0.07 -0.02 16 6 0.00 0.06 0.02 0.01 -0.06 -0.02 0.00 -0.10 -0.03 17 6 0.01 0.00 -0.01 0.00 0.05 -0.01 0.02 0.02 0.00 18 6 0.00 0.03 0.02 -0.03 0.00 -0.05 0.01 -0.04 -0.05 19 6 0.01 -0.03 -0.04 -0.01 0.02 0.06 -0.01 0.07 0.08 20 6 0.00 -0.03 0.00 -0.01 -0.01 0.09 -0.01 0.03 0.03 21 6 -0.02 -0.01 -0.02 -0.02 0.00 -0.12 0.01 0.02 -0.05 22 6 -0.02 0.01 0.00 -0.03 -0.06 0.10 0.01 -0.03 0.06 23 6 0.00 -0.04 0.01 -0.02 0.04 -0.05 0.01 0.02 -0.03 24 6 0.01 0.09 -0.06 0.03 -0.02 0.01 -0.02 0.02 -0.02 25 6 -0.01 -0.15 0.04 0.02 0.02 -0.02 -0.01 -0.03 0.06 26 6 0.01 0.15 0.03 0.02 -0.01 -0.01 0.01 0.04 0.06 27 6 -0.01 -0.10 -0.06 0.02 -0.02 0.00 0.03 -0.04 -0.02 28 6 0.00 0.05 0.02 -0.01 0.05 0.06 -0.02 0.01 0.00 29 6 0.02 -0.02 -0.03 -0.02 -0.08 -0.11 -0.02 0.00 0.03 30 6 0.02 0.01 0.01 -0.01 0.02 0.12 -0.02 -0.02 -0.01 31 6 0.00 0.00 0.01 -0.01 0.02 -0.05 -0.02 0.01 0.00 32 6 0.01 0.02 -0.04 0.01 0.04 -0.07 0.02 -0.01 0.03 33 6 0.01 -0.05 0.06 0.00 -0.09 0.15 0.02 0.06 -0.07 34 6 0.02 0.07 -0.05 0.02 0.17 -0.05 0.00 -0.08 0.05 35 6 0.00 -0.08 -0.02 -0.01 -0.10 0.00 0.02 0.08 0.01 36 6 0.00 0.08 -0.02 0.01 -0.04 -0.01 -0.02 -0.11 0.00 37 6 -0.01 -0.09 -0.05 0.02 0.10 0.02 0.00 0.14 0.05 38 6 0.00 0.07 0.07 0.01 -0.05 -0.08 -0.02 -0.09 -0.11 39 6 0.00 -0.02 -0.05 0.02 0.03 0.03 -0.01 0.03 0.06 40 6 0.00 0.01 0.03 -0.02 0.02 0.06 0.00 0.00 0.02 41 6 0.02 -0.01 -0.01 -0.02 0.02 -0.05 0.02 -0.02 -0.03 42 6 0.02 0.00 -0.01 -0.03 -0.01 0.04 0.00 -0.03 0.02 43 6 0.01 0.02 0.01 -0.01 -0.01 0.01 0.00 0.01 -0.02 44 6 0.00 0.02 0.01 0.02 0.04 -0.02 -0.01 -0.04 0.00 45 6 0.00 -0.05 0.03 0.03 -0.01 0.01 -0.02 -0.03 -0.04 46 6 0.01 0.05 0.03 0.02 0.00 0.02 0.03 0.05 -0.03 47 6 0.00 -0.02 0.02 0.01 -0.02 0.01 0.01 -0.01 -0.02 48 6 -0.01 -0.02 0.02 -0.02 0.01 0.00 0.00 0.00 0.02 49 6 -0.02 0.00 -0.01 -0.02 -0.03 -0.04 -0.02 0.01 -0.01 50 6 -0.01 0.01 -0.01 -0.01 0.01 0.05 -0.03 0.02 -0.02 51 6 -0.01 0.01 0.01 0.00 0.01 -0.01 -0.03 -0.01 0.02 52 6 0.00 0.00 0.00 0.01 -0.01 -0.03 0.00 0.01 -0.02 53 6 0.00 -0.01 0.02 0.00 -0.08 0.06 0.01 0.01 0.00 54 6 -0.01 0.02 0.00 0.00 0.07 -0.06 0.02 -0.01 0.01 55 6 0.00 0.02 0.03 0.00 -0.02 -0.01 0.01 -0.01 -0.01 56 6 -0.01 -0.02 0.03 0.01 -0.03 0.01 -0.01 0.00 -0.01 57 6 0.01 -0.02 -0.01 0.02 0.06 0.04 -0.02 0.04 0.03 58 6 0.00 0.02 0.02 0.01 -0.06 -0.04 -0.01 -0.03 -0.03 59 6 0.00 -0.01 0.01 0.01 0.00 0.04 0.01 0.00 -0.01 60 6 0.01 -0.02 0.01 -0.02 0.00 0.01 0.03 0.02 0.02 61 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.06 -0.04 62 6 0.00 0.00 0.01 0.00 0.01 -0.01 0.01 0.02 0.06 63 6 0.01 -0.02 -0.02 0.01 0.00 0.01 0.01 0.01 0.00 64 6 0.00 -0.03 -0.01 -0.01 0.03 -0.01 -0.01 0.00 -0.01 65 6 0.01 0.00 -0.01 0.00 -0.02 0.01 0.00 0.00 0.00 66 6 -0.01 0.01 0.00 0.00 0.01 0.01 0.01 0.03 0.00 67 6 0.00 0.02 -0.02 -0.01 -0.01 0.00 0.00 -0.02 -0.03 68 6 -0.01 0.02 -0.01 0.02 0.01 0.00 0.00 0.01 0.01 69 6 0.00 0.00 0.00 0.00 0.02 -0.04 0.00 -0.03 0.04 70 6 0.00 -0.01 0.00 0.00 0.05 0.03 0.00 -0.05 -0.03 71 6 -0.01 -0.01 0.00 0.00 0.02 -0.01 0.04 -0.01 0.02 72 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 -0.02 73 6 0.01 0.00 0.00 0.00 -0.04 0.01 0.00 -0.03 0.02 74 6 0.02 0.00 0.00 0.00 0.03 -0.04 0.00 0.01 -0.02 75 6 0.00 -0.02 -0.03 0.00 -0.02 -0.01 0.00 -0.01 -0.01 76 6 0.00 0.02 -0.03 -0.01 -0.03 0.01 0.01 -0.01 0.00 77 6 -0.02 0.00 0.00 0.00 0.04 0.05 0.01 0.01 0.01 78 6 -0.01 0.00 0.00 0.00 -0.06 -0.02 0.00 0.00 0.01 79 6 0.00 0.01 -0.01 -0.01 0.01 0.02 0.00 -0.01 -0.01 80 6 0.01 0.02 -0.01 0.02 0.01 0.00 -0.03 0.02 0.03 81 6 0.01 0.01 0.01 0.03 0.02 -0.03 -0.03 -0.01 -0.04 82 6 0.02 0.00 0.01 0.03 0.00 0.03 0.00 -0.03 0.02 83 6 0.01 0.04 -0.01 0.03 0.02 -0.03 -0.01 0.01 -0.02 84 6 0.00 -0.08 0.06 -0.03 -0.03 0.01 0.01 0.05 -0.03 85 6 0.01 0.05 -0.03 -0.02 0.01 0.01 -0.01 -0.07 -0.02 86 6 0.00 -0.05 -0.03 -0.02 -0.01 0.01 -0.02 0.08 -0.03 87 6 0.00 0.09 0.06 -0.02 0.00 0.02 -0.04 -0.06 -0.03 88 6 0.00 -0.06 -0.03 0.02 0.02 0.04 0.02 0.01 0.00 89 6 -0.02 0.01 0.02 0.02 -0.02 -0.03 0.02 0.02 -0.01 90 6 -0.01 -0.01 -0.01 0.01 0.01 0.04 0.03 0.02 -0.02 91 6 0.01 0.00 0.01 0.01 0.01 -0.02 0.01 0.00 0.01 92 6 0.00 -0.02 0.04 -0.01 0.04 -0.09 -0.02 0.00 0.02 93 6 -0.01 0.02 -0.02 -0.01 -0.08 0.05 -0.02 0.00 0.00 94 6 -0.02 -0.02 0.01 0.01 0.07 -0.06 -0.02 0.00 0.01 95 6 0.00 0.09 0.02 0.00 -0.09 0.01 -0.01 0.06 0.00 96 6 0.00 -0.09 0.02 -0.01 -0.04 -0.01 0.01 -0.11 0.00 97 6 0.02 0.02 0.01 -0.01 0.06 0.04 0.02 0.05 0.03 98 6 0.00 -0.02 -0.02 -0.03 -0.06 -0.04 0.01 -0.04 -0.03 99 6 0.00 0.03 0.05 -0.02 0.03 0.05 0.01 0.03 0.07 100 6 -0.01 -0.01 -0.02 0.02 0.01 0.02 -0.01 0.00 0.03 101 6 -0.03 0.00 0.01 0.02 -0.01 -0.07 -0.01 0.01 -0.07 102 6 -0.03 -0.01 0.01 0.02 -0.04 0.06 -0.01 -0.03 0.07 103 6 -0.01 -0.03 -0.02 0.00 0.04 -0.03 -0.01 0.04 -0.03 104 6 -0.01 -0.06 0.02 0.00 -0.02 0.02 -0.01 0.07 0.00 105 6 0.00 0.13 -0.03 -0.02 0.03 -0.03 -0.01 -0.06 0.07 106 6 -0.01 -0.13 -0.02 -0.02 -0.03 -0.02 -0.01 0.07 0.07 107 6 0.01 0.06 0.01 -0.01 0.04 -0.01 0.01 -0.06 -0.01 108 6 0.01 0.01 -0.04 -0.01 0.05 0.04 0.01 -0.01 -0.01 109 6 0.03 0.04 0.05 0.01 -0.05 -0.07 0.02 0.00 0.03 110 6 0.02 -0.01 -0.04 0.01 0.01 0.09 0.01 -0.02 -0.02 111 6 -0.01 -0.03 0.04 0.02 0.00 -0.06 -0.01 -0.02 0.00 112 6 -0.01 -0.03 0.04 0.02 0.07 -0.10 -0.01 -0.03 0.04 113 6 0.01 0.06 -0.07 0.00 -0.09 0.15 -0.01 0.04 -0.04 114 6 0.01 -0.08 0.05 0.01 0.17 -0.05 -0.01 -0.06 0.03 115 6 0.01 0.06 -0.03 -0.03 -0.12 0.04 0.00 0.04 -0.01 116 6 -0.01 -0.06 -0.02 -0.02 -0.07 -0.02 -0.02 -0.11 -0.03 117 6 0.00 0.09 0.05 0.00 0.11 0.02 0.01 0.15 0.05 118 6 -0.01 -0.07 -0.07 -0.01 -0.06 -0.09 0.01 -0.10 -0.12 119 6 0.01 0.04 0.04 0.01 0.03 0.06 0.02 0.07 0.09 120 6 0.00 0.03 0.01 0.01 -0.01 0.06 0.02 0.02 0.04 121 6 0.01 0.00 -0.04 -0.03 0.00 -0.04 0.03 -0.04 -0.04 122 6 0.00 0.01 -0.03 -0.04 -0.02 0.01 -0.01 -0.04 0.00 123 6 -0.02 0.03 0.01 0.03 -0.01 0.00 0.01 -0.04 0.00 124 6 0.01 -0.02 0.02 0.03 -0.03 0.00 0.01 0.02 0.00 125 6 0.00 0.00 -0.02 -0.04 -0.04 0.00 -0.01 0.03 0.00 126 6 -0.01 -0.01 -0.05 0.00 -0.02 0.05 -0.04 0.03 -0.02 127 6 0.00 0.03 -0.03 0.01 -0.02 0.06 0.03 0.03 -0.02 128 6 0.00 0.00 0.00 -0.01 0.07 -0.01 0.02 0.01 0.00 129 6 0.00 0.00 0.01 0.01 0.06 0.00 -0.02 0.04 0.00 130 6 0.00 -0.03 -0.02 0.03 0.00 -0.04 -0.01 -0.04 -0.05 131 1 0.02 -0.07 0.23 -0.01 -0.09 0.12 -0.01 -0.06 0.04 132 1 0.03 -0.06 0.22 -0.01 0.00 0.07 0.04 -0.06 0.03 133 1 -0.02 0.03 0.01 0.01 0.15 -0.05 0.00 -0.01 -0.02 134 1 0.02 -0.13 0.01 0.00 0.10 0.03 0.01 0.10 0.01 135 1 -0.02 0.09 0.23 -0.02 -0.10 -0.09 0.00 0.00 -0.03 136 1 -0.03 0.06 0.17 0.02 -0.04 -0.06 -0.03 0.04 -0.02 137 1 -0.02 -0.05 0.06 0.00 -0.06 0.10 0.00 -0.05 0.09 138 1 -0.03 -0.16 0.11 0.00 0.07 -0.01 -0.03 -0.17 0.10 139 1 0.03 0.13 0.08 -0.01 -0.03 -0.05 0.02 0.19 0.07 140 1 0.01 0.00 0.02 0.00 -0.07 -0.12 0.01 0.01 0.00 141 1 0.03 0.05 -0.24 0.01 0.01 0.02 -0.03 -0.07 0.08 142 1 0.03 0.07 -0.23 0.00 -0.09 0.12 -0.01 -0.07 0.07 143 1 -0.02 -0.05 0.00 0.01 0.22 -0.05 0.02 -0.01 -0.01 144 1 0.03 0.11 0.00 0.03 0.19 0.04 -0.01 0.09 -0.01 145 1 -0.03 -0.08 -0.23 0.00 -0.12 -0.13 0.01 0.02 0.00 146 1 -0.03 -0.06 -0.20 -0.02 -0.04 -0.06 0.05 0.06 0.03 147 1 -0.02 0.05 -0.05 -0.02 0.00 0.05 0.01 -0.04 0.07 148 1 -0.02 0.14 -0.10 0.00 0.13 -0.04 0.00 -0.19 0.11 149 1 0.02 -0.12 -0.07 0.00 0.01 -0.02 -0.01 0.21 0.09 150 1 0.01 0.00 -0.01 -0.01 0.00 -0.07 -0.01 0.02 0.03 151 6 -0.01 0.02 0.00 0.01 -0.05 -0.02 -0.03 0.10 0.02 152 6 0.00 0.00 0.00 -0.02 0.02 0.02 0.02 -0.02 -0.02 153 6 0.00 -0.01 0.00 0.03 0.02 0.03 -0.02 -0.04 -0.03 154 6 0.00 -0.01 0.00 0.01 0.03 0.00 -0.01 -0.05 0.00 155 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 156 6 0.00 -0.01 0.01 0.01 0.01 -0.04 0.00 -0.03 0.05 157 1 -0.03 0.06 -0.02 0.09 -0.08 0.05 -0.14 0.21 -0.08 158 1 -0.04 0.09 -0.01 0.07 -0.06 -0.02 -0.14 0.22 0.00 159 1 -0.04 0.09 -0.02 0.03 -0.05 0.02 -0.09 0.21 -0.05 160 1 -0.02 0.05 0.00 0.04 0.03 -0.05 -0.06 0.02 0.04 161 6 0.01 0.00 0.01 -0.02 -0.01 -0.03 0.03 0.00 0.05 162 6 0.00 0.00 0.00 -0.03 0.00 0.03 0.04 0.00 -0.03 163 1 0.00 -0.01 0.00 0.00 -0.04 0.04 -0.01 0.01 -0.05 164 1 0.01 0.00 0.01 -0.09 -0.01 -0.03 0.13 -0.06 0.06 165 1 0.00 0.03 -0.01 -0.05 -0.07 0.04 0.02 0.17 -0.06 166 1 0.02 -0.05 0.00 -0.03 0.01 0.01 0.06 -0.08 -0.01 211 212 213 A A A Frequencies -- 780.8616 781.5247 783.0960 Red. masses -- 4.5893 4.9690 5.3934 Frc consts -- 1.6487 1.7882 1.9487 %ModelSys -- 30.9671 18.6433 10.9414 %RealSys -- 69.0329 81.3567 89.0586 IR Inten -- 1.9716 0.2689 2.5528 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 -0.01 -0.02 0.00 0.00 -0.01 0.03 2 6 0.00 -0.02 0.02 0.00 -0.03 0.01 0.01 -0.02 0.02 3 6 0.01 0.04 -0.07 0.00 0.05 -0.02 0.01 -0.03 0.02 4 6 0.00 -0.05 0.01 0.00 0.02 0.00 0.02 0.10 -0.06 5 6 0.02 0.00 0.01 -0.01 -0.03 -0.01 0.02 -0.04 0.04 6 6 -0.01 -0.03 0.01 0.01 -0.02 -0.02 -0.01 0.03 0.03 7 6 0.00 0.04 0.02 0.01 -0.03 -0.01 -0.02 -0.10 -0.04 8 6 -0.01 0.00 -0.02 0.01 0.07 0.07 -0.01 0.03 0.03 9 6 0.01 -0.02 0.00 0.00 -0.04 -0.03 0.00 0.01 0.02 10 6 0.01 -0.02 -0.01 -0.01 -0.01 0.03 0.01 0.01 0.04 11 6 0.01 0.01 0.00 -0.01 0.01 -0.10 0.00 0.00 -0.03 12 6 0.00 0.00 0.02 0.00 -0.04 0.06 0.00 -0.01 -0.03 13 6 0.01 -0.02 -0.01 0.00 0.00 -0.01 -0.01 -0.01 0.03 14 6 -0.02 -0.03 -0.01 0.00 -0.04 0.02 -0.01 -0.01 0.02 15 6 0.00 0.01 0.02 0.00 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-0.06 0.02 0.00 0.06 -0.01 159 1 -0.05 0.12 -0.01 0.03 -0.06 0.01 -0.03 0.06 -0.01 160 1 0.04 0.11 -0.08 -0.02 -0.04 0.03 0.01 0.03 -0.02 161 6 0.00 -0.05 -0.02 0.00 0.02 0.01 0.00 -0.02 0.00 162 6 -0.04 -0.02 0.04 0.02 0.01 -0.02 -0.01 -0.01 0.01 163 1 0.01 -0.23 0.10 -0.01 0.10 -0.05 0.00 -0.08 0.03 164 1 -0.11 -0.15 -0.02 0.06 0.05 0.01 -0.03 -0.05 0.00 165 1 -0.11 0.08 0.03 0.05 -0.05 -0.01 -0.04 0.06 0.00 166 1 -0.03 -0.07 0.03 0.00 0.05 -0.01 0.00 -0.04 0.01 218 219 220 A A A Frequencies -- 799.4220 805.0041 806.5185 Red. masses -- 1.8674 1.4680 6.2002 Frc consts -- 0.7031 0.5605 2.3762 %ModelSys -- 3.2903 0.5172 11.2982 %RealSys -- 96.7097 99.4828 88.7018 IR Inten -- 11.9452 0.6280 1.1659 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.03 0.00 0.00 0.03 -0.05 -0.03 -0.02 2 6 -0.03 -0.01 0.03 -0.01 -0.01 0.03 -0.02 -0.03 -0.01 3 6 0.01 0.02 -0.02 0.01 0.02 -0.01 0.01 0.03 -0.02 4 6 0.01 0.02 -0.01 0.01 0.02 -0.02 0.00 0.00 0.03 5 6 -0.03 -0.03 0.00 -0.01 -0.03 0.01 -0.03 0.01 -0.03 6 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156 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 157 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.03 -0.08 0.02 158 1 -0.01 0.01 0.00 0.00 0.01 0.00 0.04 -0.12 0.02 159 1 0.00 0.01 0.00 0.00 0.00 0.00 0.06 -0.10 0.03 160 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.02 -0.01 161 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 0.02 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 163 1 -0.01 0.02 -0.02 0.01 -0.01 0.01 -0.05 0.15 -0.10 164 1 0.03 -0.03 0.01 -0.01 0.01 0.00 0.06 -0.07 0.00 165 1 0.00 0.02 0.00 0.00 0.00 0.00 0.02 -0.09 0.02 166 1 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.08 -0.01 221 222 223 A A A Frequencies -- 808.2136 809.9973 811.1037 Red. masses -- 7.0361 5.3381 6.5520 Frc consts -- 2.7079 2.0635 2.5397 %ModelSys -- 11.9697 7.2549 12.3824 %RealSys -- 88.0303 92.7451 87.6176 IR Inten -- 0.6793 2.4722 1.1609 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 -0.04 -0.02 0.05 -0.01 -0.08 -0.03 -0.03 2 6 0.05 -0.03 -0.03 -0.05 0.07 -0.02 -0.05 -0.02 -0.02 3 6 -0.01 0.07 0.02 -0.01 -0.07 0.01 0.02 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0.09 -0.06 0.14 -0.03 -0.03 0.08 0.15 151 6 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.02 0.00 152 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 153 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 154 6 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.01 0.00 155 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 156 6 0.00 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 157 1 0.01 -0.01 0.00 -0.02 0.04 -0.01 -0.02 0.04 -0.01 158 1 0.01 -0.01 0.00 -0.04 0.04 0.00 -0.03 0.04 0.00 159 1 0.00 -0.01 0.00 0.00 0.03 0.00 0.00 0.03 0.00 160 1 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 161 6 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 0.02 162 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 163 1 0.00 0.01 0.00 -0.01 0.01 -0.03 -0.01 0.02 -0.03 164 1 -0.01 0.00 0.00 0.05 -0.05 0.02 0.05 -0.06 0.02 165 1 0.00 -0.01 0.00 -0.01 0.07 -0.02 -0.01 0.08 -0.01 166 1 0.00 0.00 0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.01 224 225 226 A A A Frequencies -- 818.3880 818.8224 819.1505 Red. masses -- 2.0858 2.1111 2.0713 Frc consts -- 0.8231 0.8339 0.8189 %ModelSys -- 0.5308 0.2808 0.8153 %RealSys -- 99.4692 99.7192 99.1847 IR Inten -- 115.1259 10.4988 126.7855 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.01 0.00 0.02 0.00 0.00 0.04 2 6 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.01 -0.02 0.04 3 6 0.00 -0.01 0.03 -0.01 -0.03 0.04 0.01 0.03 -0.03 4 6 0.01 0.04 -0.03 0.02 0.06 -0.04 0.00 -0.02 0.00 5 6 0.00 -0.05 0.01 -0.01 -0.06 0.01 0.00 0.00 0.00 6 6 -0.01 -0.05 -0.01 -0.01 -0.05 -0.01 -0.01 -0.03 0.00 7 6 0.01 0.04 0.03 0.01 0.03 0.02 0.01 0.04 0.02 8 6 0.00 -0.01 -0.02 0.00 0.01 -0.01 -0.01 -0.04 -0.03 9 6 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.00 0.02 0.04 10 6 0.00 -0.01 -0.03 0.00 -0.01 -0.06 0.00 0.00 0.02 11 6 0.01 0.00 0.05 0.02 -0.01 0.08 0.00 0.01 -0.01 12 6 -0.01 0.02 -0.05 -0.02 0.03 -0.07 -0.01 0.00 -0.02 13 6 0.00 -0.03 0.03 0.00 -0.03 0.04 0.00 -0.02 0.02 14 6 0.00 -0.02 0.01 0.01 -0.01 0.01 0.00 -0.04 0.03 15 6 0.00 0.01 0.01 0.00 -0.01 0.01 -0.01 0.06 -0.01 16 6 -0.01 0.02 -0.01 -0.01 0.05 0.00 0.01 -0.05 -0.01 17 6 0.00 -0.03 -0.01 0.01 -0.05 -0.02 0.00 0.03 0.02 18 6 0.00 -0.03 -0.03 0.00 -0.05 -0.05 0.00 0.00 0.00 19 6 -0.01 0.02 0.05 -0.02 0.03 0.07 0.00 0.02 0.01 20 6 0.01 -0.01 -0.05 0.01 -0.01 -0.05 0.01 -0.02 -0.04 21 6 0.00 0.01 0.02 0.00 0.00 0.03 0.00 -0.01 0.01 22 6 0.00 0.02 -0.01 0.00 0.02 -0.02 0.00 0.00 0.01 23 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 24 6 0.00 0.01 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 25 6 0.00 -0.02 0.00 0.00 -0.03 0.00 0.00 0.01 -0.01 26 6 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.02 -0.01 27 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 28 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 29 6 0.00 0.02 0.00 0.00 0.01 0.00 0.00 0.01 0.02 30 6 0.00 0.00 -0.02 0.00 -0.01 -0.03 0.01 0.01 0.00 31 6 0.00 0.01 0.01 0.00 0.00 0.02 0.00 0.00 0.00 32 6 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 33 6 0.00 -0.01 0.02 -0.01 -0.02 0.02 0.00 -0.01 -0.01 34 6 0.00 0.00 0.01 0.00 0.02 0.01 0.00 -0.02 0.01 35 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 36 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 -0.01 37 6 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.02 0.00 38 6 0.00 -0.01 -0.01 -0.01 -0.03 -0.01 0.00 0.00 -0.01 39 6 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 40 6 0.00 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 41 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 47 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 48 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 53 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 54 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 55 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 56 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 57 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 58 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 59 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 60 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 61 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 62 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 64 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 65 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 66 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 67 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 68 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 71 6 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 72 6 0.00 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 73 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 75 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 78 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 80 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 81 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 82 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 6 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 84 6 0.00 0.01 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 86 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 87 6 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 88 6 0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 89 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 91 6 -0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 92 6 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 93 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 95 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 96 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.01 97 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 98 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 99 6 0.00 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 100 6 -0.01 0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 101 6 0.00 0.01 0.03 0.00 0.00 -0.02 0.00 -0.01 0.01 102 6 0.00 0.02 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 103 6 0.00 -0.02 0.03 -0.01 0.01 -0.02 -0.01 0.06 -0.05 104 6 -0.01 0.05 -0.04 0.01 -0.04 0.03 0.01 -0.06 0.02 105 6 0.00 -0.02 0.00 0.00 0.01 0.01 0.01 0.02 -0.02 106 6 0.00 -0.02 0.01 0.00 0.02 0.00 0.00 -0.02 -0.02 107 6 -0.01 0.06 0.04 0.01 -0.05 -0.03 0.00 0.04 0.01 108 6 0.00 -0.02 -0.04 -0.01 0.02 0.03 0.01 -0.05 -0.04 109 6 0.01 0.02 0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 110 6 0.00 0.01 -0.03 0.00 0.00 0.02 0.00 0.01 0.01 111 6 -0.01 0.00 0.06 0.01 0.00 -0.04 0.01 0.01 -0.04 112 6 0.02 0.03 -0.07 -0.02 -0.02 0.05 0.00 -0.01 0.00 113 6 0.00 -0.02 0.02 0.00 0.02 -0.01 0.00 -0.01 -0.02 114 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 -0.03 0.01 115 6 0.01 0.02 0.01 0.00 -0.02 0.00 0.02 0.08 -0.01 116 6 0.01 0.02 -0.01 -0.01 -0.01 0.01 -0.02 -0.08 -0.01 117 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.03 0.01 118 6 0.00 -0.02 -0.02 0.00 0.02 0.01 0.00 0.01 -0.01 119 6 0.02 0.03 0.07 -0.01 -0.02 -0.05 0.00 0.01 -0.01 120 6 -0.01 -0.01 -0.06 0.01 0.00 0.04 -0.01 -0.02 -0.03 121 6 0.00 -0.01 0.03 0.01 0.00 -0.03 0.01 0.00 0.05 122 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 -0.03 0.06 123 6 0.00 -0.06 0.01 0.00 0.05 -0.01 0.00 0.03 0.00 124 6 0.00 -0.06 -0.01 -0.01 0.05 0.01 0.00 -0.01 0.00 125 6 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.03 0.05 126 6 0.00 -0.01 -0.03 0.01 0.00 0.02 0.00 0.01 0.05 127 6 0.00 -0.04 0.04 0.00 0.03 -0.03 -0.01 -0.01 0.01 128 6 -0.01 -0.03 0.02 0.01 0.02 -0.01 0.00 -0.04 0.03 129 6 -0.01 -0.03 -0.01 0.01 0.02 0.01 0.01 0.05 0.03 130 6 0.00 -0.04 -0.04 0.00 0.03 0.03 0.01 0.02 0.02 131 1 -0.01 0.04 -0.10 0.00 -0.02 0.08 -0.04 0.11 -0.28 132 1 -0.01 0.01 -0.05 0.02 0.00 0.04 -0.04 0.06 -0.32 133 1 -0.03 0.35 -0.05 0.02 -0.26 0.04 0.00 -0.03 0.00 134 1 -0.03 0.36 0.02 0.01 -0.26 -0.02 0.00 -0.08 -0.01 135 1 -0.01 0.04 0.09 -0.01 -0.02 -0.05 0.04 -0.13 -0.28 136 1 -0.01 0.01 0.04 0.02 0.00 -0.01 0.05 -0.08 -0.31 137 1 0.05 0.18 -0.17 -0.04 -0.13 0.13 0.03 0.15 -0.14 138 1 0.05 0.24 -0.15 -0.02 -0.17 0.11 0.03 0.14 -0.09 139 1 0.05 0.25 0.14 -0.03 -0.17 -0.10 -0.04 -0.18 -0.11 140 1 0.05 0.20 0.16 -0.04 -0.13 -0.12 -0.04 -0.20 -0.17 141 1 0.01 0.01 -0.03 0.01 -0.01 0.03 0.04 0.04 -0.24 142 1 0.01 0.03 -0.07 -0.01 0.01 -0.03 0.04 0.08 -0.23 143 1 0.05 0.25 -0.03 0.06 0.30 -0.04 0.02 0.09 -0.02 144 1 0.05 0.26 0.01 0.06 0.33 0.03 0.00 0.06 0.00 145 1 0.02 0.05 0.11 0.03 0.10 0.23 -0.03 -0.07 -0.15 146 1 0.01 0.02 0.08 0.04 0.04 0.20 -0.03 -0.05 -0.19 147 1 -0.01 0.12 -0.11 -0.03 0.11 -0.11 -0.03 0.16 -0.15 148 1 -0.02 0.16 -0.10 0.00 0.17 -0.11 -0.01 0.16 -0.11 149 1 -0.02 0.20 0.11 -0.02 0.30 0.16 0.01 -0.07 -0.04 150 1 -0.02 0.16 0.13 -0.04 0.25 0.21 0.01 -0.09 -0.07 151 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 152 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 158 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 159 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 161 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 164 1 0.00 0.02 0.00 0.01 -0.01 0.00 0.00 0.01 0.00 165 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 166 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 227 228 229 A A A Frequencies -- 819.5155 825.2408 825.6309 Red. masses -- 2.1041 2.5417 2.5636 Frc consts -- 0.8326 1.0199 1.0296 %ModelSys -- 0.3035 1.7478 1.4271 %RealSys -- 99.6965 98.2522 98.5729 IR Inten -- 3.3550 0.9630 0.6904 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.06 0.02 0.01 -0.04 0.00 0.00 0.05 2 6 -0.01 -0.03 0.05 0.01 0.02 -0.05 -0.02 -0.01 0.03 3 6 0.02 0.05 -0.04 -0.02 -0.06 0.05 0.00 0.03 -0.02 4 6 -0.01 -0.03 0.01 0.01 0.06 -0.05 -0.01 -0.02 0.01 5 6 -0.01 0.00 0.00 -0.01 -0.05 0.01 -0.01 0.01 -0.01 6 6 0.01 -0.04 0.00 -0.01 -0.05 0.00 0.01 -0.01 -0.01 7 6 0.02 0.06 0.03 0.01 0.06 0.05 0.01 0.03 0.01 8 6 -0.02 -0.06 -0.05 -0.02 -0.06 -0.05 0.00 -0.03 -0.02 9 6 0.00 0.03 0.05 0.01 0.02 0.04 0.02 0.01 0.03 10 6 0.01 0.01 0.04 0.02 0.01 0.03 0.00 0.01 0.05 11 6 -0.01 0.01 -0.02 0.00 0.02 -0.04 -0.01 0.02 -0.07 12 6 0.00 0.00 -0.02 0.01 -0.01 0.04 0.01 -0.02 0.07 13 6 0.01 -0.02 0.02 0.01 0.01 -0.02 -0.02 0.04 -0.03 14 6 0.00 -0.05 0.03 -0.01 0.00 -0.01 -0.01 0.05 -0.03 15 6 -0.01 0.08 -0.01 -0.01 0.00 0.00 0.01 -0.09 0.01 16 6 0.01 -0.08 -0.01 -0.01 0.00 0.00 -0.01 0.08 0.00 17 6 0.01 0.04 0.02 -0.01 0.00 0.01 0.01 -0.05 -0.02 18 6 -0.01 0.00 0.00 0.01 0.01 0.02 0.01 -0.04 -0.03 19 6 0.00 0.02 0.02 0.01 -0.02 -0.04 0.00 0.02 0.06 20 6 0.01 -0.02 -0.05 0.00 0.02 0.05 0.01 -0.02 -0.07 21 6 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 -0.01 0.02 22 6 0.00 0.00 0.02 -0.01 0.00 -0.02 0.00 0.01 0.01 23 6 0.01 0.01 -0.01 -0.01 -0.02 0.01 0.01 0.00 0.00 24 6 0.00 -0.01 0.00 0.02 0.01 -0.02 0.00 -0.01 0.00 25 6 0.00 0.02 -0.01 0.00 -0.02 -0.01 0.00 0.01 -0.01 26 6 0.00 -0.03 -0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 27 6 0.00 0.01 0.00 0.02 0.01 0.02 0.00 0.01 0.00 28 6 -0.01 -0.01 -0.01 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 29 6 0.00 0.01 0.03 0.00 0.00 0.02 0.00 -0.01 0.01 30 6 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.02 31 6 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.01 0.01 -0.02 32 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.00 0.02 33 6 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.02 0.00 34 6 -0.01 -0.03 0.02 0.00 -0.01 0.00 0.01 0.02 -0.02 35 6 0.00 0.02 0.00 0.01 0.00 0.00 0.01 -0.02 0.00 36 6 0.00 -0.02 0.00 0.01 0.00 0.00 -0.01 0.02 -0.01 37 6 0.01 0.03 0.01 0.00 -0.01 0.00 -0.01 -0.02 -0.02 38 6 0.00 0.00 -0.02 0.00 0.02 0.01 -0.01 -0.02 0.00 39 6 0.00 0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 0.02 40 6 0.00 0.00 -0.01 -0.02 0.01 0.01 0.00 -0.01 -0.02 41 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 42 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 43 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.01 0.00 0.00 44 6 0.00 0.00 0.00 0.01 0.01 0.01 0.01 -0.01 0.00 45 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 46 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 47 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.01 -0.01 48 6 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 49 6 0.00 0.00 0.00 -0.01 0.01 0.00 -0.01 0.00 0.01 50 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 0.00 51 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 52 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 -0.01 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 54 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 55 6 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.01 56 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.01 57 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 59 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 -0.01 60 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 61 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 62 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.01 63 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 0.00 0.01 64 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 -0.01 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 66 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 67 6 -0.01 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.01 68 6 0.01 0.00 0.00 0.00 0.01 -0.01 0.01 0.00 0.01 69 6 0.01 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 70 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 71 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 72 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 -0.01 73 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 74 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 75 6 0.01 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 76 6 -0.01 0.00 0.00 -0.01 0.01 0.01 0.01 0.00 0.01 77 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 78 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 -0.01 79 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 -0.01 80 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 81 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.01 0.00 82 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 0.00 83 6 0.00 -0.01 0.01 0.01 -0.02 0.01 -0.01 0.00 0.00 84 6 0.00 0.01 0.00 -0.01 0.01 -0.02 0.00 -0.01 0.00 85 6 0.00 0.00 0.00 -0.02 0.00 0.00 -0.01 0.00 -0.01 86 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 87 6 0.00 -0.01 0.00 -0.01 0.01 0.01 0.01 0.01 0.00 88 6 0.00 0.01 0.01 0.01 -0.02 -0.01 0.01 -0.01 0.00 89 6 0.00 0.00 0.00 0.01 0.01 0.00 0.01 -0.01 0.01 90 6 0.00 0.00 0.00 0.02 0.00 0.00 0.00 -0.01 0.00 91 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.01 0.01 -0.02 92 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.02 0.00 0.02 93 6 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.00 94 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.01 0.01 0.00 95 6 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.02 -0.02 -0.01 96 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.02 0.02 -0.01 97 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.01 -0.01 0.00 98 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 0.00 99 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.02 0.00 0.02 100 6 0.00 0.00 0.01 0.02 0.01 0.01 0.00 -0.01 -0.02 101 6 0.00 0.01 -0.01 0.01 0.01 -0.02 0.00 -0.01 0.02 102 6 0.00 0.00 -0.02 0.01 0.00 -0.02 0.00 0.01 0.01 103 6 0.01 -0.04 0.03 0.01 -0.06 0.05 0.00 0.03 -0.02 104 6 -0.01 0.03 -0.01 0.00 0.06 -0.05 0.01 -0.03 0.01 105 6 0.00 -0.02 0.01 -0.01 -0.02 -0.01 0.00 0.01 -0.01 106 6 0.00 0.02 0.00 -0.01 -0.02 0.01 0.00 -0.01 0.00 107 6 0.01 -0.04 -0.02 0.00 0.07 0.04 -0.01 0.03 0.01 108 6 -0.01 0.04 0.04 0.01 -0.07 -0.05 0.00 -0.03 -0.02 109 6 0.00 -0.01 -0.02 0.01 0.00 0.03 0.00 -0.01 0.01 110 6 0.00 -0.01 0.00 0.01 0.02 0.01 0.01 0.01 0.02 111 6 -0.01 -0.01 0.02 0.01 0.02 -0.06 0.01 0.02 -0.07 112 6 0.00 0.00 0.01 -0.01 -0.02 0.06 -0.01 -0.02 0.07 113 6 0.00 0.00 0.01 0.00 0.01 -0.02 -0.01 0.02 -0.01 114 6 0.00 0.02 -0.01 0.00 -0.01 0.00 -0.01 0.01 -0.02 115 6 -0.02 -0.06 0.01 0.01 0.00 -0.01 -0.01 -0.08 0.00 116 6 0.02 0.05 0.01 0.00 -0.01 0.00 0.02 0.08 0.00 117 6 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.02 -0.02 118 6 0.00 0.00 0.01 0.00 0.02 0.01 0.01 -0.02 0.00 119 6 0.00 -0.01 -0.01 -0.01 -0.03 -0.06 0.01 0.02 0.06 120 6 0.01 0.01 0.04 0.01 0.02 0.06 -0.01 -0.02 -0.07 121 6 -0.01 0.01 -0.04 -0.02 0.01 -0.05 0.00 0.00 0.04 122 6 -0.01 0.02 -0.04 -0.01 0.02 -0.05 0.01 -0.01 0.02 123 6 -0.01 -0.01 0.00 0.01 -0.05 0.01 0.01 0.01 -0.01 124 6 0.01 0.02 0.00 0.01 -0.05 -0.01 -0.01 -0.01 -0.01 125 6 0.00 -0.02 -0.04 -0.01 0.03 0.05 -0.02 0.01 0.03 126 6 0.01 -0.01 -0.03 -0.02 0.01 0.05 0.00 0.01 0.05 127 6 0.01 0.01 -0.02 0.00 0.02 -0.03 0.02 0.04 -0.04 128 6 0.00 0.04 -0.02 0.02 0.00 -0.01 0.01 0.05 -0.03 129 6 0.01 -0.03 -0.01 0.02 0.01 0.01 -0.01 -0.05 -0.02 130 6 -0.01 0.00 0.00 0.00 0.03 0.03 -0.02 -0.04 -0.03 131 1 0.03 -0.09 0.23 0.02 -0.09 0.25 0.00 0.06 -0.17 132 1 0.03 -0.05 0.25 0.01 -0.06 0.26 -0.03 0.04 -0.17 133 1 -0.01 -0.05 0.00 0.00 0.25 -0.02 0.02 0.01 0.00 134 1 0.02 -0.01 -0.01 -0.01 0.25 0.01 -0.02 -0.01 -0.01 135 1 -0.03 0.10 0.19 0.03 -0.11 -0.26 0.00 -0.08 -0.19 136 1 -0.02 0.06 0.23 0.02 -0.07 -0.27 0.02 -0.05 -0.18 137 1 -0.02 -0.14 0.13 -0.02 -0.07 0.06 -0.03 -0.20 0.18 138 1 -0.04 -0.14 0.08 0.00 -0.09 0.06 -0.04 -0.23 0.16 139 1 0.03 0.08 0.04 -0.01 -0.13 -0.07 0.04 0.22 0.13 140 1 0.01 0.10 0.08 -0.03 -0.11 -0.09 0.03 0.20 0.16 141 1 0.05 0.05 -0.33 -0.01 -0.05 0.23 0.03 0.04 -0.18 142 1 0.05 0.12 -0.31 -0.03 -0.08 0.21 0.01 0.07 -0.19 143 1 0.01 0.13 -0.01 0.03 0.26 -0.02 -0.01 0.02 0.00 144 1 0.03 0.07 0.01 0.03 0.27 0.01 0.02 0.00 0.00 145 1 -0.05 -0.11 -0.23 -0.03 -0.08 -0.19 -0.01 -0.08 -0.19 146 1 -0.04 -0.07 -0.29 -0.01 -0.06 -0.21 -0.03 -0.05 -0.19 147 1 -0.01 0.20 -0.19 0.01 -0.05 0.04 0.01 -0.19 0.18 148 1 -0.03 0.21 -0.12 -0.01 -0.06 0.04 0.01 -0.22 0.15 149 1 0.02 -0.10 -0.05 -0.01 -0.06 -0.04 -0.01 0.22 0.14 150 1 0.00 -0.13 -0.10 0.01 -0.06 -0.04 -0.01 0.20 0.16 151 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 152 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 158 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.01 0.02 0.00 159 1 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 160 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 161 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.03 0.02 164 1 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.03 0.00 165 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 166 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 230 231 233 A A A Frequencies -- 832.1180 832.4817 860.8850 Red. masses -- 2.3889 2.4057 5.6960 Frc consts -- 0.9746 0.9823 2.4872 %ModelSys -- 0.8412 1.9049 32.8252 %RealSys -- 99.1588 98.0951 67.1748 IR Inten -- 0.2302 0.0277 3.1148 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.06 0.02 0.01 -0.02 0.02 0.01 0.02 2 6 0.01 0.02 -0.06 -0.01 0.02 -0.01 0.02 -0.01 0.02 3 6 -0.02 -0.05 0.07 -0.01 -0.01 0.00 0.01 -0.01 -0.02 4 6 0.02 0.07 -0.03 -0.01 0.00 0.01 -0.04 -0.03 -0.01 5 6 -0.01 -0.06 0.01 -0.01 0.01 -0.01 -0.07 0.03 -0.01 6 6 -0.01 -0.06 -0.01 0.02 0.02 -0.01 0.07 -0.01 -0.01 7 6 0.02 0.06 0.02 -0.01 -0.04 -0.01 0.03 0.01 0.00 8 6 -0.01 -0.03 -0.05 0.02 0.03 0.04 -0.02 0.00 -0.01 9 6 0.02 0.01 0.04 0.00 -0.03 -0.04 -0.04 0.01 0.01 10 6 0.00 0.00 0.03 -0.02 -0.01 -0.05 0.03 0.00 -0.01 11 6 -0.01 0.00 -0.03 0.01 0.01 0.07 0.02 0.01 0.01 12 6 0.00 -0.02 0.02 -0.02 0.04 -0.06 0.01 0.01 0.01 13 6 -0.01 0.01 0.00 0.00 -0.04 0.04 0.03 -0.01 0.00 14 6 0.01 0.00 0.01 0.00 -0.05 0.03 -0.05 -0.03 0.00 15 6 0.00 0.01 -0.01 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0.06 -0.01 -0.13 -0.19 0.00 160 1 0.03 -0.14 0.06 -0.03 0.12 -0.03 0.11 -0.17 -0.03 161 6 -0.08 0.00 -0.01 -0.01 -0.01 0.03 0.09 0.04 0.00 162 6 0.03 0.06 -0.02 -0.01 0.05 -0.01 -0.07 -0.09 0.03 163 1 -0.11 0.13 -0.15 -0.05 -0.01 -0.07 0.16 0.08 0.15 164 1 0.05 0.01 -0.01 0.08 -0.16 0.03 -0.04 0.04 0.01 165 1 0.03 -0.20 0.02 0.04 -0.20 0.03 0.00 0.29 -0.02 166 1 0.13 -0.19 -0.07 0.05 -0.13 -0.01 -0.22 0.20 0.19 239 240 241 A A A Frequencies -- 882.0188 883.5185 885.4621 Red. masses -- 10.0424 7.3003 7.8390 Frc consts -- 4.6030 3.3575 3.6212 %ModelSys -- 18.8369 12.4859 6.4528 %RealSys -- 81.1631 87.5141 93.5472 IR Inten -- 0.0645 8.0623 8.6922 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.01 0.03 0.03 -0.02 -0.01 -0.08 -0.06 -0.03 2 6 0.09 -0.02 0.02 0.08 -0.03 0.00 0.04 -0.07 -0.01 3 6 -0.02 0.00 0.01 -0.02 0.07 0.04 0.03 0.06 -0.01 4 6 -0.01 -0.03 -0.04 -0.02 -0.02 0.05 0.05 0.04 0.09 5 6 0.04 0.00 0.03 -0.04 0.02 -0.05 -0.07 0.00 -0.01 6 6 -0.02 -0.01 0.02 0.02 -0.01 -0.05 -0.05 -0.01 -0.01 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0.04 0.13 0.05 0.02 -0.07 150 1 0.12 0.06 -0.04 0.04 -0.15 -0.01 0.04 -0.10 0.05 151 6 0.00 -0.01 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.00 152 6 -0.01 0.00 0.00 0.01 0.02 0.01 0.00 0.02 0.01 153 6 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 0.00 0.02 154 6 0.02 0.01 0.01 -0.04 -0.02 -0.02 -0.03 -0.02 -0.01 155 6 -0.01 0.01 0.00 0.03 0.01 -0.02 0.02 0.00 -0.02 156 6 0.00 0.00 -0.02 0.00 0.01 0.03 0.00 0.01 0.04 157 1 -0.02 0.02 -0.01 0.02 0.01 0.01 0.02 0.00 0.01 158 1 0.02 0.01 0.00 -0.06 0.00 0.00 -0.05 0.01 0.01 159 1 0.01 -0.05 0.01 0.03 0.03 -0.01 0.02 0.02 -0.02 160 1 0.02 -0.01 -0.02 -0.02 -0.01 0.04 -0.01 0.00 0.04 161 6 -0.01 0.01 0.02 -0.01 -0.01 -0.04 0.01 -0.02 -0.04 162 6 -0.01 0.00 0.00 0.03 0.00 -0.01 0.03 -0.01 -0.01 163 1 -0.04 0.07 -0.07 0.01 -0.10 0.06 0.03 -0.21 0.11 164 1 0.08 -0.10 0.03 -0.11 0.10 -0.04 -0.12 0.01 -0.03 165 1 0.01 0.00 0.00 -0.03 0.02 -0.01 -0.05 0.04 -0.01 166 1 -0.02 0.01 0.02 0.04 0.03 -0.06 0.03 0.07 -0.08 247 248 249 A A A Frequencies -- 937.5137 939.2376 940.7349 Red. masses -- 6.4937 6.4633 7.4463 Frc consts -- 3.3628 3.3594 3.8826 %ModelSys -- 10.4967 11.9525 4.8102 %RealSys -- 89.5033 88.0475 95.1898 IR Inten -- 0.0156 0.0166 0.0310 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.03 0.03 0.06 0.03 0.02 0.03 0.02 0.03 2 6 -0.03 0.03 0.00 -0.06 0.05 -0.02 -0.03 0.02 0.01 3 6 0.00 -0.07 -0.03 -0.03 0.00 0.02 0.02 -0.07 -0.06 4 6 0.01 -0.01 -0.07 -0.02 -0.01 -0.01 -0.03 -0.03 -0.07 5 6 0.08 -0.03 0.05 -0.03 0.02 -0.02 -0.02 0.02 0.00 6 6 -0.09 0.03 0.05 0.02 0.00 -0.01 0.01 0.02 0.02 7 6 -0.01 0.01 -0.07 -0.01 -0.01 0.06 -0.04 -0.05 0.06 8 6 -0.02 0.06 -0.04 -0.02 -0.05 0.02 -0.01 -0.01 -0.01 9 6 -0.02 0.01 0.01 -0.08 0.06 0.01 0.02 0.02 0.00 10 6 0.00 -0.01 0.02 0.09 0.03 -0.04 -0.03 0.02 -0.01 11 6 -0.03 -0.06 -0.01 0.00 -0.08 0.01 0.01 -0.01 0.02 12 6 -0.02 0.00 -0.03 0.01 -0.06 -0.04 0.01 -0.07 -0.03 13 6 -0.05 0.01 0.05 0.02 0.01 0.00 -0.09 0.01 0.02 14 6 0.04 0.03 0.03 0.01 0.03 0.00 0.09 0.03 0.00 15 6 0.00 -0.04 -0.06 0.02 0.00 0.05 0.01 -0.01 -0.01 16 6 0.02 0.02 -0.10 0.02 -0.03 0.00 -0.01 0.01 0.03 17 6 -0.05 -0.01 0.02 0.05 0.05 -0.02 0.05 0.00 0.00 18 6 0.06 0.00 0.04 -0.03 0.01 -0.03 -0.04 0.00 -0.01 19 6 0.03 -0.03 0.01 0.00 -0.06 0.06 0.00 0.00 0.00 20 6 0.02 -0.01 -0.01 -0.02 -0.10 0.00 0.03 0.03 -0.03 21 6 -0.03 0.01 0.00 -0.05 -0.03 -0.02 -0.01 0.06 0.03 22 6 0.03 0.00 0.01 0.03 0.02 0.00 0.03 -0.05 0.01 23 6 0.00 0.06 0.04 0.10 0.02 0.01 0.03 -0.07 -0.06 24 6 -0.06 0.02 0.06 0.08 0.02 0.04 0.01 -0.02 -0.07 25 6 -0.05 0.00 -0.01 0.02 0.00 -0.02 -0.01 0.04 0.00 26 6 0.05 -0.01 -0.02 -0.02 0.01 0.01 0.00 0.00 0.11 27 6 0.10 0.02 -0.01 0.02 0.02 -0.05 0.03 -0.05 0.07 28 6 0.06 -0.01 0.02 0.08 0.03 -0.02 0.03 -0.04 0.00 29 6 0.00 0.01 0.02 0.05 -0.01 0.00 0.02 0.07 -0.06 30 6 0.00 -0.06 0.02 -0.06 -0.02 0.02 0.00 0.10 -0.01 31 6 0.05 -0.01 -0.01 -0.09 0.00 -0.01 0.02 0.05 0.03 32 6 0.09 0.01 0.00 -0.04 0.03 0.00 0.04 -0.04 0.02 33 6 0.05 0.04 0.03 0.01 0.02 -0.01 0.03 -0.08 -0.07 34 6 -0.04 0.00 0.04 -0.01 0.04 0.05 -0.03 -0.02 -0.07 35 6 -0.04 0.00 0.01 -0.07 0.00 0.00 -0.07 0.04 0.01 36 6 0.01 -0.01 -0.01 -0.09 0.01 -0.02 -0.05 0.01 0.10 37 6 0.04 0.04 -0.04 -0.04 0.02 -0.05 -0.02 -0.04 0.07 38 6 -0.02 0.00 0.02 0.04 0.02 0.00 0.01 -0.04 0.01 39 6 -0.09 0.00 0.02 0.03 0.01 0.00 0.00 0.07 -0.06 40 6 -0.09 -0.04 0.01 -0.03 0.00 0.01 -0.03 0.11 -0.01 41 6 -0.03 -0.07 -0.03 -0.01 -0.02 0.01 -0.02 0.02 0.03 42 6 -0.01 0.03 -0.02 0.04 -0.04 -0.02 0.00 -0.06 -0.01 43 6 0.01 0.06 0.04 -0.04 0.03 0.01 -0.05 -0.01 -0.02 44 6 0.03 0.03 0.06 -0.05 0.01 0.02 0.02 0.00 0.00 45 6 -0.03 -0.03 -0.01 0.02 -0.01 0.06 0.02 0.02 0.00 46 6 0.04 0.01 -0.07 0.00 -0.02 -0.05 0.01 0.00 0.05 47 6 -0.05 0.01 0.01 -0.02 0.02 -0.06 -0.01 -0.02 0.02 48 6 -0.03 -0.01 0.02 -0.03 0.05 -0.03 -0.05 -0.01 0.00 49 6 0.02 -0.05 0.02 0.04 -0.03 0.03 -0.01 0.01 -0.02 50 6 0.01 0.00 -0.02 -0.03 -0.06 0.00 0.02 0.07 -0.02 51 6 -0.03 0.03 -0.01 0.05 0.04 -0.01 0.00 0.05 0.01 52 6 -0.05 0.04 0.02 0.01 0.04 0.03 -0.02 0.01 0.02 53 6 0.02 -0.01 -0.01 -0.01 0.02 0.04 0.02 -0.07 -0.05 54 6 -0.01 0.01 0.00 -0.01 -0.03 -0.01 -0.04 -0.02 -0.07 55 6 0.03 0.02 0.06 0.04 -0.01 -0.03 0.02 0.02 0.02 56 6 -0.02 -0.02 0.05 0.06 0.01 -0.02 0.03 -0.01 0.05 57 6 0.00 -0.01 -0.03 -0.02 -0.01 0.02 -0.03 -0.06 0.08 58 6 -0.03 0.04 -0.03 0.01 -0.01 -0.01 0.01 -0.02 -0.03 59 6 0.04 -0.01 0.01 -0.02 0.04 -0.03 0.03 0.05 -0.04 60 6 0.06 -0.03 0.01 0.03 0.05 0.00 0.00 0.07 0.00 61 6 0.07 -0.01 0.00 0.04 0.01 0.00 0.01 -0.01 0.00 62 6 0.00 0.00 0.00 -0.06 0.01 0.00 -0.05 0.00 0.00 63 6 0.01 -0.06 -0.04 -0.05 -0.03 -0.01 -0.04 0.02 0.01 64 6 0.03 -0.03 -0.06 -0.05 -0.02 -0.04 0.02 0.00 0.02 65 6 0.05 0.00 0.01 -0.06 -0.01 -0.01 0.04 0.00 0.01 66 6 -0.07 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 -0.01 67 6 -0.05 0.00 -0.02 -0.02 -0.03 0.07 0.00 0.03 -0.04 68 6 -0.02 0.03 -0.02 -0.04 -0.06 0.04 -0.04 0.02 0.00 69 6 -0.02 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 70 6 -0.03 0.00 0.00 0.07 0.00 0.00 0.02 -0.01 0.00 71 6 -0.03 -0.04 0.00 0.05 -0.02 0.01 0.00 -0.06 -0.01 72 6 -0.05 -0.04 -0.03 0.01 -0.04 -0.02 -0.01 -0.01 -0.02 73 6 -0.07 0.01 0.00 0.00 -0.01 0.00 -0.02 0.01 0.00 74 6 0.06 0.00 0.01 0.04 -0.01 -0.01 0.02 0.00 0.01 75 6 0.04 -0.02 -0.05 0.03 0.01 0.01 0.02 -0.02 -0.01 76 6 -0.01 0.02 -0.05 0.05 -0.01 0.03 0.04 0.00 -0.06 77 6 -0.03 0.00 -0.01 0.07 -0.01 0.01 0.02 0.00 -0.01 78 6 0.05 0.00 -0.01 -0.05 -0.01 0.01 0.03 0.00 -0.01 79 6 0.04 0.01 -0.01 -0.03 -0.05 0.03 0.03 -0.05 0.04 80 6 0.06 0.02 0.00 0.02 -0.04 -0.01 0.00 -0.08 0.01 81 6 -0.02 0.06 0.02 -0.01 0.04 -0.01 -0.02 -0.04 -0.03 82 6 0.00 -0.04 0.01 0.04 0.04 0.03 0.01 0.05 0.00 83 6 -0.01 -0.05 -0.04 0.10 -0.04 -0.01 0.04 0.07 0.06 84 6 -0.06 -0.01 -0.05 0.08 -0.04 -0.05 0.02 0.02 0.08 85 6 -0.02 0.04 0.02 0.02 0.01 -0.08 0.02 -0.02 0.01 86 6 0.03 -0.02 0.07 0.01 0.03 0.05 0.01 -0.01 -0.06 87 6 0.10 -0.03 0.00 0.02 -0.03 0.06 0.03 0.05 -0.08 88 6 0.06 0.01 -0.03 0.08 -0.05 0.03 0.03 0.04 -0.01 89 6 0.03 0.05 -0.01 0.03 0.02 -0.04 0.00 -0.01 0.03 90 6 0.01 -0.01 0.02 -0.03 0.07 -0.01 0.01 -0.08 0.03 91 6 0.05 -0.01 0.01 -0.08 0.03 0.02 0.01 -0.07 -0.03 92 6 0.08 -0.02 -0.01 -0.04 -0.02 0.00 0.05 0.03 -0.02 93 6 0.03 0.02 0.01 -0.02 -0.03 -0.04 0.03 0.07 0.05 94 6 -0.01 0.00 0.01 -0.02 0.02 0.00 -0.03 0.03 0.08 95 6 -0.05 0.00 0.00 -0.06 0.01 -0.01 -0.08 -0.04 -0.01 96 6 0.01 0.01 0.01 -0.09 0.01 0.02 -0.05 0.00 -0.10 97 6 0.01 0.01 0.02 -0.03 0.01 -0.01 -0.01 0.07 -0.09 98 6 -0.03 -0.03 0.03 0.00 0.00 0.02 0.02 0.02 0.03 99 6 -0.09 0.02 -0.02 0.03 -0.02 0.00 -0.01 -0.06 0.06 100 6 -0.09 0.04 -0.01 -0.03 0.01 -0.02 -0.05 -0.11 0.02 101 6 -0.04 -0.02 0.00 -0.04 0.05 0.03 -0.02 -0.06 -0.03 102 6 0.02 0.00 -0.01 0.04 -0.02 0.00 0.03 0.04 -0.02 103 6 0.01 0.07 0.03 -0.03 0.01 -0.02 0.02 0.07 0.06 104 6 0.01 0.01 0.08 -0.01 0.01 0.01 -0.03 0.04 0.08 105 6 -0.06 0.00 0.02 0.02 0.00 0.01 -0.02 -0.04 0.01 106 6 0.05 0.00 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.11 107 6 -0.01 0.00 0.07 -0.01 0.01 -0.06 -0.03 0.05 -0.06 108 6 -0.03 -0.05 0.04 -0.01 0.05 -0.02 -0.01 0.02 0.01 109 6 -0.01 0.00 -0.02 0.05 0.00 0.00 0.01 -0.07 0.06 110 6 -0.01 0.06 -0.02 -0.05 0.03 -0.02 -0.02 -0.11 0.01 111 6 -0.02 0.06 0.01 0.01 0.08 -0.01 0.01 0.01 -0.03 112 6 -0.03 0.00 0.03 0.02 0.06 0.05 0.01 0.07 0.03 113 6 0.03 -0.05 -0.03 0.02 -0.02 0.01 0.04 0.08 0.07 114 6 -0.05 0.01 -0.03 0.00 -0.04 -0.06 -0.03 0.03 0.08 115 6 0.00 0.04 0.07 0.03 0.00 -0.06 0.01 0.00 0.02 116 6 0.02 -0.03 0.10 0.03 0.03 0.00 -0.01 -0.01 -0.03 117 6 0.03 -0.04 0.03 -0.03 -0.02 0.06 -0.01 0.04 -0.08 118 6 -0.03 0.01 -0.03 0.04 -0.04 0.00 0.01 0.05 -0.02 119 6 0.03 0.03 0.00 0.01 0.06 -0.06 -0.01 0.00 0.00 120 6 0.02 0.01 0.01 -0.01 0.11 0.00 0.03 -0.04 0.03 121 6 0.05 -0.03 -0.03 0.05 -0.03 -0.02 0.03 -0.02 -0.04 122 6 -0.03 -0.03 0.00 -0.07 -0.05 0.02 -0.03 -0.02 -0.01 123 6 0.09 0.02 -0.05 -0.04 -0.01 0.02 -0.01 -0.02 0.00 124 6 -0.08 -0.03 -0.05 0.01 0.00 0.01 0.01 -0.02 -0.02 125 6 -0.02 0.00 -0.01 -0.08 -0.06 -0.01 0.02 -0.02 0.01 126 6 0.01 0.01 -0.02 0.08 -0.04 0.04 -0.03 -0.02 0.01 127 6 -0.04 -0.01 -0.05 0.01 -0.01 0.00 -0.08 0.00 -0.02 128 6 0.04 -0.04 -0.03 0.00 -0.03 0.00 0.09 -0.04 0.00 129 6 -0.04 0.02 -0.02 0.04 -0.05 0.02 0.05 -0.01 0.00 130 6 0.06 -0.01 -0.05 -0.04 -0.01 0.04 -0.04 0.01 0.01 131 1 -0.02 -0.01 -0.08 -0.14 0.12 -0.14 0.00 -0.07 -0.05 132 1 0.09 -0.04 0.13 0.05 -0.06 0.04 0.10 0.01 0.15 133 1 0.12 -0.17 0.01 -0.06 0.10 -0.02 -0.09 0.03 -0.13 134 1 -0.12 0.18 0.01 0.01 -0.03 0.03 -0.03 0.12 0.04 135 1 -0.08 0.11 0.00 -0.13 0.08 0.15 0.05 -0.06 0.10 136 1 -0.02 0.00 0.09 0.11 -0.06 -0.13 -0.06 -0.09 -0.05 137 1 -0.09 -0.13 0.10 0.06 -0.06 -0.09 -0.13 0.01 0.06 138 1 0.04 0.04 -0.12 0.05 0.10 -0.04 0.18 0.12 0.03 139 1 -0.02 0.01 -0.06 0.09 0.14 0.10 0.08 0.01 -0.03 140 1 0.14 0.07 0.14 -0.02 -0.13 0.01 -0.08 0.04 -0.07 141 1 0.09 0.02 -0.13 0.06 0.06 -0.05 0.09 -0.03 -0.15 142 1 -0.03 0.02 0.08 -0.15 -0.10 0.14 0.01 0.07 0.05 143 1 0.13 0.15 -0.01 -0.07 -0.09 0.03 -0.09 -0.01 0.13 144 1 -0.14 -0.15 0.01 0.00 0.03 -0.04 -0.04 -0.12 -0.03 145 1 -0.09 -0.09 0.00 -0.14 -0.07 -0.15 0.06 0.05 -0.11 146 1 -0.03 0.00 -0.10 0.13 0.05 0.14 -0.06 0.10 0.04 147 1 -0.07 0.14 -0.09 0.07 0.04 0.07 -0.13 0.01 -0.06 148 1 0.03 -0.05 0.11 0.04 -0.10 0.05 0.17 -0.15 -0.03 149 1 -0.03 -0.02 0.05 0.08 -0.15 -0.10 0.07 -0.02 0.03 150 1 0.13 -0.07 -0.15 -0.01 0.12 0.00 -0.09 -0.02 0.07 151 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 152 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 154 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 155 6 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 156 6 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 157 1 -0.01 0.02 0.00 0.02 -0.03 0.00 -0.01 0.02 0.00 158 1 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 0.01 159 1 0.03 -0.04 0.01 -0.03 0.06 -0.01 0.02 -0.03 0.01 160 1 0.00 0.03 -0.01 0.00 -0.03 0.02 0.00 0.01 -0.01 161 6 -0.02 0.01 0.01 0.02 -0.01 -0.01 -0.01 0.00 0.01 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 -0.03 0.02 -0.04 0.05 0.01 0.06 -0.03 -0.01 -0.03 164 1 0.04 -0.06 0.01 -0.06 0.08 -0.02 0.03 -0.04 0.01 165 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 166 1 0.00 0.00 -0.01 0.01 -0.02 0.00 0.00 0.01 0.00 250 251 252 A A A Frequencies -- 941.6109 944.6300 951.4790 Red. masses -- 7.7814 9.1394 6.7663 Frc consts -- 4.0649 4.8050 3.6091 %ModelSys -- 5.0984 18.5818 18.8748 %RealSys -- 94.9016 81.4182 81.1252 IR Inten -- 0.0208 0.3385 0.0604 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.01 0.01 0.03 0.01 0.03 0.04 -0.01 0.01 2 6 -0.06 0.00 0.00 0.01 -0.01 0.01 -0.03 -0.01 0.00 3 6 0.01 -0.01 -0.04 0.01 -0.05 -0.04 0.01 -0.01 -0.03 4 6 0.03 0.04 0.04 -0.03 -0.03 -0.06 0.01 0.02 0.02 5 6 -0.05 0.00 0.01 0.00 0.01 0.00 -0.04 0.00 0.01 6 6 0.05 -0.02 0.00 0.02 0.01 0.01 0.04 -0.01 0.00 7 6 0.01 0.00 -0.03 -0.03 -0.04 0.05 0.00 -0.01 -0.01 8 6 -0.03 0.06 -0.07 0.00 -0.02 0.01 -0.02 0.03 -0.05 9 6 0.04 0.00 0.01 0.04 -0.01 -0.01 0.01 0.02 0.01 10 6 -0.04 0.00 0.03 0.00 0.01 -0.01 -0.03 0.01 0.01 11 6 -0.03 -0.05 -0.01 0.01 0.04 0.02 -0.02 -0.05 0.00 12 6 0.02 -0.05 -0.02 0.00 0.00 0.01 0.02 -0.07 -0.03 13 6 0.01 0.01 -0.01 -0.02 0.00 -0.01 0.01 0.01 -0.02 14 6 -0.02 0.01 0.00 0.05 0.00 -0.01 0.02 0.02 0.00 15 6 0.03 0.00 0.07 -0.02 0.01 -0.03 0.02 0.01 0.07 16 6 -0.02 0.00 0.02 -0.03 0.01 0.05 -0.02 -0.01 0.05 17 6 -0.07 -0.02 0.00 0.04 -0.01 0.00 -0.02 -0.01 -0.01 18 6 0.06 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 -0.02 19 6 -0.02 0.07 -0.03 -0.02 0.03 -0.02 -0.02 0.06 -0.02 20 6 0.00 0.01 0.02 0.02 0.05 -0.02 0.00 0.01 0.01 21 6 -0.01 -0.11 0.01 -0.02 0.06 0.03 -0.01 -0.06 0.01 22 6 0.00 -0.11 -0.07 -0.01 -0.04 0.01 0.00 -0.08 -0.04 23 6 0.01 0.01 -0.04 0.00 -0.09 -0.06 0.01 -0.01 -0.05 24 6 0.01 0.06 0.05 0.00 -0.04 -0.09 0.01 0.04 0.02 25 6 0.01 0.03 0.13 -0.01 0.03 -0.02 0.01 0.02 0.09 26 6 0.00 -0.04 0.07 -0.01 0.01 0.08 -0.01 -0.03 0.06 27 6 -0.02 -0.01 -0.06 0.00 -0.06 0.10 -0.02 -0.01 -0.03 28 6 -0.02 0.08 -0.09 -0.01 -0.06 0.02 0.01 0.05 -0.07 29 6 -0.01 0.10 -0.03 -0.02 0.03 -0.04 0.01 0.08 -0.03 30 6 0.01 0.00 0.03 -0.01 0.09 -0.02 0.00 0.01 0.02 31 6 0.02 -0.12 0.01 0.00 0.07 0.04 0.01 -0.07 0.01 32 6 0.00 -0.11 -0.06 0.01 -0.04 0.02 -0.02 -0.08 -0.04 33 6 0.01 0.00 -0.04 -0.02 -0.07 -0.05 -0.01 -0.02 -0.05 34 6 0.01 0.06 0.05 -0.02 -0.03 -0.08 -0.01 0.05 0.03 35 6 0.02 0.02 0.13 0.00 0.03 -0.01 -0.02 0.02 0.10 36 6 0.04 -0.04 0.07 0.00 0.01 0.07 0.01 -0.03 0.07 37 6 0.01 -0.01 -0.06 -0.02 -0.05 0.08 0.00 -0.02 -0.02 38 6 -0.02 0.08 -0.10 -0.03 -0.04 0.01 0.00 0.05 -0.07 39 6 -0.03 0.09 -0.02 -0.01 0.04 -0.06 0.01 0.08 -0.03 40 6 -0.03 0.00 0.04 -0.02 0.12 -0.03 -0.02 0.03 0.02 41 6 -0.03 -0.08 0.00 0.00 0.09 0.04 -0.02 -0.06 0.01 42 6 0.01 -0.07 -0.04 0.02 -0.03 0.03 0.00 -0.08 -0.04 43 6 0.01 0.01 -0.01 0.01 -0.08 -0.05 0.00 -0.02 -0.04 44 6 0.00 0.03 0.02 0.01 -0.05 -0.10 -0.01 0.05 0.02 45 6 0.01 0.01 0.09 0.02 0.04 -0.04 0.01 0.02 0.09 46 6 -0.03 -0.03 0.04 0.02 0.01 0.10 -0.01 -0.03 0.06 47 6 -0.02 0.00 -0.02 0.01 -0.07 0.10 -0.01 -0.02 -0.01 48 6 0.03 0.03 -0.04 0.02 -0.04 0.00 0.01 0.04 -0.06 49 6 -0.01 0.08 -0.02 0.02 0.05 -0.06 0.02 0.08 -0.03 50 6 0.02 -0.01 0.03 0.00 0.13 -0.03 0.03 0.01 0.02 51 6 0.02 -0.06 0.00 -0.01 0.08 0.04 0.01 -0.05 0.01 52 6 -0.04 -0.05 -0.03 0.00 -0.05 0.02 -0.01 -0.07 -0.03 53 6 -0.01 -0.01 -0.05 0.02 -0.09 -0.07 -0.02 -0.02 -0.05 54 6 0.00 0.06 0.06 0.02 -0.04 -0.10 -0.02 0.04 0.02 55 6 -0.03 0.01 0.07 0.03 0.04 -0.03 -0.01 0.01 0.07 56 6 0.01 -0.02 0.04 0.03 0.01 0.11 0.02 -0.02 0.04 57 6 0.03 -0.01 -0.04 0.03 -0.07 0.11 0.02 -0.02 -0.02 58 6 -0.01 0.07 -0.08 0.01 -0.06 0.01 0.02 0.05 -0.07 59 6 0.02 0.03 0.00 0.02 0.02 -0.05 0.02 0.07 -0.02 60 6 -0.01 -0.01 0.02 0.01 0.11 -0.03 -0.01 0.01 0.02 61 6 -0.02 -0.01 0.00 0.01 0.09 0.04 -0.01 -0.06 0.01 62 6 0.02 0.00 0.00 0.00 -0.02 0.03 0.00 -0.07 -0.04 63 6 0.01 0.00 0.01 -0.02 -0.09 -0.05 0.00 -0.01 -0.04 64 6 0.00 -0.02 -0.01 0.01 -0.06 -0.10 0.00 0.05 0.02 65 6 0.02 0.00 0.01 0.01 0.00 -0.05 0.00 0.03 0.09 66 6 -0.02 0.00 0.00 0.00 -0.01 0.11 0.00 -0.04 0.05 67 6 -0.02 0.01 0.01 -0.02 -0.06 0.09 0.01 -0.02 0.00 68 6 0.03 -0.02 0.03 -0.02 -0.04 -0.01 -0.01 0.04 -0.06 69 6 0.03 0.00 0.00 0.00 0.04 -0.05 0.00 0.06 -0.02 70 6 0.01 -0.01 0.00 0.00 0.11 -0.03 0.00 0.02 0.02 71 6 0.02 0.05 -0.01 0.01 0.08 0.04 -0.02 -0.05 0.01 72 6 -0.03 0.05 0.03 -0.02 -0.05 0.02 0.01 -0.07 -0.03 73 6 -0.03 0.01 0.00 -0.01 -0.10 -0.08 0.01 -0.01 -0.04 74 6 -0.02 0.00 0.01 0.00 -0.04 -0.11 0.00 0.03 0.02 75 6 -0.03 -0.01 -0.06 -0.03 0.03 -0.04 0.01 0.02 0.07 76 6 0.02 0.02 -0.04 -0.03 0.02 0.09 -0.01 -0.02 0.05 77 6 0.01 0.00 -0.01 -0.01 -0.06 0.10 0.00 -0.01 -0.02 78 6 0.02 0.01 -0.01 0.00 -0.07 0.03 0.00 0.03 -0.05 79 6 0.02 -0.03 0.01 0.00 0.02 -0.05 -0.02 0.07 -0.02 80 6 -0.01 0.00 -0.01 0.01 0.12 -0.03 0.00 0.01 0.02 81 6 -0.02 0.07 0.00 0.01 0.10 0.04 0.02 -0.07 0.01 82 6 0.02 0.06 0.04 -0.02 -0.02 0.03 -0.01 -0.08 -0.04 83 6 0.01 0.00 0.04 -0.02 -0.07 -0.05 0.00 -0.02 -0.05 84 6 0.00 -0.05 -0.04 -0.01 -0.04 -0.08 -0.01 0.04 0.01 85 6 0.01 -0.02 -0.08 -0.01 0.04 -0.04 -0.01 0.02 0.09 86 6 -0.02 0.03 -0.04 -0.02 0.01 0.10 0.01 -0.03 0.06 87 6 -0.02 0.01 0.05 0.00 -0.05 0.09 0.02 -0.02 -0.03 88 6 -0.03 -0.06 0.08 0.00 -0.06 0.02 0.00 0.05 -0.07 89 6 -0.01 -0.08 0.03 -0.02 0.04 -0.05 -0.01 0.08 -0.03 90 6 0.02 0.00 -0.03 0.02 0.11 -0.03 -0.03 0.02 0.02 91 6 0.03 0.10 -0.01 0.03 0.07 0.03 -0.03 -0.07 0.01 92 6 0.01 0.10 0.06 0.02 -0.02 0.03 0.00 -0.09 -0.04 93 6 -0.01 0.01 0.05 -0.01 -0.07 -0.05 0.01 -0.03 -0.06 94 6 0.00 -0.06 -0.04 -0.02 -0.04 -0.09 0.02 0.05 0.02 95 6 0.02 -0.02 -0.12 0.00 0.02 -0.02 0.02 0.03 0.11 96 6 0.04 0.04 -0.07 0.02 0.02 0.05 -0.03 -0.03 0.08 97 6 0.03 0.01 0.03 -0.03 -0.06 0.11 -0.03 -0.02 -0.02 98 6 -0.02 -0.06 0.07 -0.02 -0.06 0.02 -0.01 0.05 -0.08 99 6 -0.04 -0.08 0.02 -0.01 0.03 -0.05 0.01 0.08 -0.03 100 6 -0.03 -0.01 -0.03 0.01 0.11 -0.03 0.03 0.03 0.02 101 6 0.00 0.10 -0.01 0.03 0.05 0.02 0.01 -0.06 0.01 102 6 0.01 0.11 0.06 0.01 -0.02 0.01 0.00 -0.09 -0.04 103 6 0.01 0.01 0.04 -0.01 -0.03 -0.02 -0.02 -0.02 -0.04 104 6 0.02 -0.04 -0.04 0.02 -0.03 -0.04 -0.01 0.02 0.02 105 6 0.00 -0.03 -0.12 0.01 0.02 -0.03 0.00 0.03 0.09 106 6 0.00 0.04 -0.07 0.01 0.02 0.06 0.01 -0.03 0.07 107 6 0.01 0.00 0.03 0.02 -0.04 0.06 0.00 -0.01 -0.01 108 6 -0.03 -0.05 0.07 0.00 -0.03 0.02 0.03 0.03 -0.06 109 6 -0.03 -0.09 0.03 0.00 0.01 -0.03 0.01 0.09 -0.04 110 6 0.00 0.00 -0.03 0.03 0.08 -0.02 0.00 0.02 0.02 111 6 -0.02 0.05 0.01 -0.01 0.04 0.02 0.02 -0.05 0.00 112 6 0.02 0.05 0.02 0.00 0.00 0.01 -0.03 -0.07 -0.03 113 6 0.00 0.00 0.04 0.02 -0.07 -0.04 0.00 -0.02 -0.06 114 6 0.00 -0.05 -0.05 0.01 -0.03 -0.07 0.01 0.04 0.03 115 6 0.02 0.00 -0.06 0.02 0.02 -0.01 -0.02 0.01 0.06 116 6 -0.02 0.00 -0.02 0.03 0.00 0.06 0.02 -0.01 0.05 117 6 0.01 0.01 0.05 0.03 -0.05 0.07 -0.01 -0.02 -0.01 118 6 -0.03 -0.07 0.09 0.01 -0.04 0.01 0.01 0.05 -0.08 119 6 -0.03 -0.07 0.03 0.02 0.02 -0.01 0.03 0.07 -0.03 120 6 0.00 -0.01 -0.01 -0.01 0.03 -0.02 0.00 0.02 0.01 121 6 0.06 0.00 -0.01 -0.02 0.01 0.02 -0.05 0.00 0.01 122 6 -0.05 0.01 0.00 -0.01 0.00 0.01 0.03 -0.01 0.00 123 6 -0.05 0.01 -0.01 0.01 0.01 -0.01 0.04 0.00 0.01 124 6 0.05 0.01 0.00 -0.01 0.01 0.00 -0.05 -0.01 0.00 125 6 0.04 0.00 -0.01 -0.02 0.00 -0.01 -0.02 0.02 0.01 126 6 -0.03 0.01 -0.03 -0.01 0.01 -0.02 0.03 0.00 0.01 127 6 0.01 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.01 -0.01 128 6 -0.02 -0.01 0.00 -0.04 0.00 -0.01 -0.02 0.03 0.00 129 6 -0.06 0.03 0.00 -0.05 0.01 0.00 0.03 -0.02 0.00 130 6 0.06 0.00 0.00 0.01 -0.01 -0.01 -0.02 0.00 -0.01 131 1 -0.09 0.06 0.07 -0.03 0.04 0.00 0.04 -0.03 -0.07 132 1 0.13 0.11 0.01 -0.04 0.00 -0.07 -0.11 -0.09 -0.02 133 1 -0.06 -0.07 -0.04 0.05 -0.05 0.07 0.07 0.03 0.07 134 1 0.12 -0.01 -0.12 0.02 -0.04 -0.05 -0.10 0.00 0.08 135 1 0.02 0.04 0.02 -0.05 0.06 0.00 -0.01 -0.03 -0.06 136 1 -0.12 -0.08 0.10 -0.03 0.02 0.06 0.10 0.09 -0.05 137 1 0.06 -0.02 -0.09 0.02 -0.10 -0.02 -0.05 0.01 0.06 138 1 0.02 0.07 0.00 -0.05 0.02 -0.05 -0.08 -0.09 0.00 139 1 -0.15 -0.11 0.07 -0.05 0.01 -0.02 0.11 0.09 -0.05 140 1 0.07 -0.03 0.00 0.07 -0.03 0.10 0.00 0.02 0.03 141 1 0.12 -0.12 -0.01 0.07 -0.02 -0.09 0.08 -0.09 -0.01 142 1 -0.10 -0.06 -0.07 0.05 0.05 -0.02 -0.05 -0.03 -0.06 143 1 -0.06 0.08 0.03 -0.06 -0.01 0.10 -0.06 0.03 0.05 144 1 0.13 0.00 0.13 -0.03 -0.07 -0.05 0.09 0.00 0.08 145 1 0.02 -0.04 -0.02 0.08 0.06 0.01 -0.01 -0.03 -0.06 146 1 -0.12 0.09 -0.12 0.00 0.04 0.04 -0.08 0.09 -0.04 147 1 0.07 0.02 0.10 -0.06 -0.08 -0.05 0.06 0.00 0.07 148 1 0.01 -0.08 0.00 0.07 -0.01 -0.05 0.06 -0.09 -0.01 149 1 -0.14 0.13 -0.07 0.02 0.05 0.01 -0.08 0.08 -0.06 150 1 0.07 0.03 0.00 -0.06 -0.06 0.08 -0.01 0.04 0.05 151 6 0.00 0.00 0.00 0.02 0.02 0.01 0.00 -0.01 -0.01 152 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.01 0.01 0.01 153 6 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.02 0.01 154 6 0.00 0.00 0.00 0.03 0.02 0.01 -0.03 -0.03 -0.02 155 6 0.00 0.01 0.00 -0.02 0.00 0.02 0.02 -0.03 0.00 156 6 0.00 0.00 0.00 0.00 -0.01 -0.03 -0.02 0.03 0.05 157 1 -0.01 0.03 0.00 -0.02 0.00 -0.01 0.08 -0.09 0.03 158 1 0.00 -0.01 0.01 0.05 -0.02 -0.01 -0.06 0.06 -0.04 159 1 0.02 -0.04 0.01 -0.01 0.00 0.03 -0.07 0.17 -0.05 160 1 0.00 0.02 -0.01 0.00 0.01 -0.04 0.04 -0.17 0.09 161 6 -0.01 0.00 0.00 -0.02 0.02 0.03 0.03 -0.01 -0.07 162 6 0.00 0.00 0.00 -0.03 0.01 0.00 0.02 0.01 0.00 163 1 -0.01 0.00 -0.02 -0.04 0.20 -0.12 0.11 -0.12 0.19 164 1 0.01 -0.03 0.00 0.12 0.06 0.03 -0.24 0.12 -0.07 165 1 -0.01 0.01 0.00 0.07 -0.03 0.00 -0.04 -0.02 0.00 166 1 0.01 0.01 -0.01 -0.04 -0.06 0.09 0.04 0.01 -0.06 254 255 256 A A A Frequencies -- 963.1653 967.0368 968.2338 Red. masses -- 1.6070 6.0255 1.4708 Frc consts -- 0.8784 3.3200 0.8124 %ModelSys -- 3.8302 17.4499 1.2893 %RealSys -- 96.1698 82.5501 98.7107 IR Inten -- 0.5073 0.6328 0.1404 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.04 0.02 0.00 -0.02 0.00 0.01 -0.04 2 6 -0.01 0.02 -0.03 -0.05 0.02 -0.01 0.00 -0.01 0.04 3 6 0.00 -0.02 0.00 -0.02 0.05 0.04 0.00 0.00 -0.01 4 6 0.00 0.01 -0.01 0.02 0.03 0.06 0.00 -0.01 0.00 5 6 0.00 -0.04 0.01 0.03 0.00 0.01 0.00 0.04 0.00 6 6 0.00 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0.01 0.01 0.00 0.00 0.00 156 6 0.00 -0.01 0.01 0.00 -0.03 -0.01 0.00 0.00 0.00 157 1 -0.01 0.04 -0.01 -0.03 0.07 -0.02 0.00 0.01 0.00 158 1 0.01 -0.03 0.00 0.05 -0.07 -0.01 0.00 0.00 0.00 159 1 0.01 -0.05 0.01 0.02 -0.08 0.03 0.00 0.00 0.00 160 1 -0.03 0.07 -0.01 -0.05 0.11 -0.04 0.00 0.01 0.00 161 6 0.01 0.00 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 162 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 163 1 0.02 -0.01 0.03 -0.01 0.17 -0.07 0.01 -0.01 0.01 164 1 -0.04 0.03 -0.01 0.05 0.12 0.01 -0.01 0.00 0.00 165 1 0.00 0.01 0.00 0.06 0.00 -0.01 0.00 0.00 0.00 166 1 0.00 0.00 0.00 -0.04 -0.04 0.07 0.00 0.00 0.00 257 258 259 A A A Frequencies -- 975.3903 979.3267 979.7189 Red. masses -- 6.5498 1.3657 1.3512 Frc consts -- 3.6714 0.7717 0.7641 %ModelSys -- 26.5593 0.4960 0.3483 %RealSys -- 73.4407 99.5040 99.6517 IR Inten -- 0.0460 17.1066 16.2033 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.00 -0.02 0.01 0.01 -0.03 0.01 0.01 -0.04 2 6 0.04 0.01 0.00 0.00 -0.01 0.03 -0.01 -0.01 0.04 3 6 -0.01 0.02 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0.00 0.00 0.00 0.00 0.00 23 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.02 -0.02 -0.05 -0.01 0.00 0.00 0.00 0.00 0.00 26 6 0.03 0.01 -0.04 -0.01 0.00 0.00 -0.01 0.00 0.00 27 6 0.05 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 29 6 0.00 -0.05 0.02 0.00 0.00 0.01 -0.01 0.00 0.00 30 6 -0.03 -0.01 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 31 6 -0.07 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 32 6 0.04 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.01 0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 34 6 0.01 -0.03 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 35 6 0.04 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 36 6 -0.07 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 37 6 -0.04 0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 38 6 0.00 -0.03 0.04 0.00 0.00 0.00 0.01 0.00 0.00 39 6 -0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.06 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.06 -0.03 0.01 0.01 0.00 0.00 -0.01 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137 1 0.05 -0.02 -0.03 0.01 0.05 -0.04 -0.05 -0.24 0.24 138 1 0.07 0.07 0.00 0.01 -0.02 0.01 0.06 0.29 -0.17 139 1 -0.12 -0.10 0.02 0.05 0.24 0.13 -0.01 -0.09 -0.05 140 1 0.00 0.00 0.03 -0.05 -0.20 -0.18 0.03 0.11 0.09 141 1 -0.12 0.10 0.03 -0.03 -0.02 0.18 -0.04 -0.04 0.26 142 1 0.07 0.05 0.05 0.03 0.08 -0.19 0.03 0.10 -0.23 143 1 0.07 -0.09 -0.07 0.04 0.20 -0.04 -0.03 -0.18 0.03 144 1 -0.10 0.06 -0.08 -0.03 -0.17 -0.02 0.04 0.20 0.02 145 1 -0.03 -0.05 -0.04 0.04 0.14 0.30 0.03 0.06 0.13 146 1 0.13 -0.07 0.13 -0.04 -0.07 -0.32 -0.01 -0.02 -0.11 147 1 -0.05 -0.02 -0.02 -0.01 0.01 -0.01 0.02 -0.18 0.18 148 1 -0.06 0.08 0.00 -0.01 0.02 -0.01 -0.02 0.22 -0.13 149 1 0.12 -0.16 0.00 -0.02 0.27 0.14 0.00 -0.01 0.00 150 1 -0.02 0.04 0.06 0.03 -0.23 -0.20 -0.01 0.04 0.03 151 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 152 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 153 6 0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 154 6 -0.04 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 6 0.00 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 157 1 0.04 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 158 1 0.00 -0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 159 1 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 160 1 -0.04 0.08 0.05 0.00 0.00 0.00 0.00 0.00 0.00 161 6 0.04 -0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 162 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.14 -0.07 0.22 0.00 0.00 0.00 0.00 0.00 0.01 164 1 -0.28 0.07 -0.08 0.00 0.00 0.00 -0.01 0.00 0.00 165 1 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 1 0.03 0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 260 261 264 A A A Frequencies -- 981.4200 981.7756 992.4610 Red. masses -- 1.4165 1.4134 1.4082 Frc consts -- 0.8038 0.8027 0.8172 %ModelSys -- 0.5935 0.5762 1.7949 %RealSys -- 99.4065 99.4238 98.2051 IR Inten -- 0.3184 0.3935 0.0580 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.02 -0.01 0.04 -0.01 -0.01 0.02 2 6 0.01 0.00 -0.02 0.02 0.01 -0.04 -0.01 0.01 -0.03 3 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 4 6 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.01 5 6 0.01 0.03 0.00 -0.02 -0.05 0.00 0.00 0.05 -0.01 6 6 -0.01 -0.03 0.00 0.02 0.05 0.00 0.00 -0.05 -0.01 7 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 9 6 0.02 0.01 0.04 0.01 0.00 0.01 0.00 -0.02 -0.05 10 6 -0.02 -0.02 -0.04 0.00 0.00 -0.01 0.00 0.01 0.05 11 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 12 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.02 -0.05 0.03 -0.01 -0.03 0.03 14 6 0.00 0.00 0.00 -0.02 0.04 -0.04 0.00 0.03 -0.02 15 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 17 6 -0.02 0.03 0.03 0.01 -0.02 -0.01 0.01 0.02 0.01 18 6 0.01 -0.04 -0.02 -0.01 0.02 0.01 0.01 -0.01 0.00 19 6 0.00 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.01 20 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 21 6 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 22 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 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0.00 -0.01 0.00 0.00 -0.01 0.00 82 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 6 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 84 6 -0.01 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 85 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 86 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.01 87 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 88 6 -0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 90 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 91 6 0.01 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 92 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 93 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 94 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 95 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 96 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 97 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 98 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 99 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 100 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 101 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 103 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 104 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.01 105 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 106 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 107 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 108 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 109 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 110 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 111 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 112 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 113 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 114 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 115 6 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.01 116 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 117 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 118 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 119 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 -0.01 120 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.00 121 6 -0.01 0.01 -0.04 -0.02 0.01 -0.03 -0.01 0.01 -0.02 122 6 0.01 -0.01 0.04 0.01 -0.01 0.04 -0.01 -0.02 0.03 123 6 0.01 -0.03 0.00 -0.01 0.04 0.00 0.00 -0.04 0.00 124 6 -0.01 0.03 0.00 0.01 -0.04 0.00 0.01 0.04 0.00 125 6 0.02 -0.02 -0.05 0.01 -0.01 -0.02 0.01 0.02 0.03 126 6 -0.02 0.02 0.05 0.00 0.01 0.02 0.00 -0.01 -0.04 127 6 0.00 0.01 0.00 0.02 0.04 -0.03 -0.01 0.02 -0.02 128 6 0.00 0.00 0.00 -0.02 -0.03 0.03 -0.01 -0.02 0.01 129 6 -0.02 -0.04 -0.03 0.00 0.01 0.01 0.01 0.00 0.01 130 6 0.02 0.04 0.03 -0.01 -0.01 0.00 0.00 -0.01 -0.01 131 1 -0.02 0.10 -0.23 -0.02 0.09 -0.20 -0.04 0.07 -0.16 132 1 0.02 -0.04 0.23 0.02 -0.03 0.22 0.02 -0.02 0.15 133 1 -0.01 0.20 -0.03 0.00 -0.20 0.03 -0.03 0.24 -0.05 134 1 0.00 -0.17 -0.02 0.00 0.21 0.02 0.04 -0.25 -0.04 135 1 -0.02 0.14 0.28 -0.01 0.05 0.11 0.05 -0.12 -0.22 136 1 0.03 -0.07 -0.32 0.01 -0.02 -0.10 -0.05 0.05 0.24 137 1 -0.01 -0.02 0.02 -0.03 -0.18 0.19 -0.05 -0.11 0.12 138 1 0.01 0.05 -0.03 0.04 0.23 -0.14 0.02 0.12 -0.06 139 1 0.05 0.27 0.14 -0.01 -0.05 -0.03 0.01 -0.02 -0.01 140 1 -0.04 -0.21 -0.20 0.01 0.06 0.05 0.02 0.04 0.04 141 1 0.01 0.01 -0.12 0.03 0.04 -0.28 0.02 0.01 -0.14 142 1 -0.01 -0.06 0.13 -0.03 -0.10 0.24 -0.04 -0.07 0.16 143 1 -0.02 -0.18 0.03 0.04 0.29 -0.05 -0.06 -0.29 0.05 144 1 0.03 0.16 0.02 -0.04 -0.30 -0.03 0.08 0.31 0.04 145 1 -0.03 -0.12 -0.24 -0.01 -0.04 -0.08 0.07 0.16 0.30 146 1 0.03 0.06 0.26 0.01 0.01 0.06 -0.06 -0.05 -0.32 147 1 0.00 -0.03 0.03 -0.02 0.24 -0.24 -0.05 0.18 -0.19 148 1 0.00 0.01 -0.01 0.01 -0.29 0.17 0.02 -0.20 0.11 149 1 0.01 -0.23 -0.12 0.00 0.10 0.05 0.02 -0.08 -0.04 150 1 -0.01 0.20 0.18 0.01 -0.11 -0.10 0.01 0.04 0.04 151 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 152 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 158 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 159 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 161 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 164 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 165 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 166 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 265 266 267 A A A Frequencies -- 992.8102 994.1963 994.7632 Red. masses -- 1.3955 1.2936 1.2991 Frc consts -- 0.8104 0.7533 0.7574 %ModelSys -- 1.1120 0.1952 0.0960 %RealSys -- 98.8880 99.8048 99.9040 IR Inten -- 0.0120 0.0099 0.0207 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.04 0.01 0.01 -0.05 -0.01 0.00 0.02 2 6 0.01 0.01 -0.04 -0.01 -0.01 0.04 0.00 0.01 -0.02 3 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.01 0.02 -0.01 -0.01 -0.05 0.01 0.00 0.00 0.00 6 6 -0.01 -0.01 0.00 0.02 0.05 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.01 0.00 0.01 0.01 0.01 0.03 0.01 0.01 0.02 10 6 0.01 0.00 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 -0.02 11 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.01 0.03 -0.03 0.00 0.00 0.00 -0.01 0.03 -0.02 14 6 0.00 -0.04 0.02 0.00 0.00 0.00 0.01 -0.03 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 -0.05 -0.02 0.00 0.02 0.01 0.01 -0.03 -0.02 18 6 0.00 0.04 0.03 0.00 -0.02 -0.02 -0.01 0.03 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 37 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 44 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 77 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 94 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 95 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 98 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 99 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 102 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 104 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 105 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 107 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 108 6 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 109 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 111 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 113 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 115 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 116 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 117 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 118 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 119 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 120 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 6 0.00 0.00 -0.04 -0.01 0.01 -0.04 0.00 0.00 0.03 122 6 0.00 -0.01 0.04 0.01 -0.01 0.04 -0.01 0.01 -0.02 123 6 -0.01 -0.03 0.01 0.01 -0.04 0.00 0.00 -0.01 0.00 124 6 -0.01 0.02 0.00 -0.01 0.04 0.00 0.00 0.01 0.00 125 6 0.01 0.00 0.00 -0.01 0.02 0.04 -0.01 0.02 0.04 126 6 0.01 0.00 0.00 0.01 -0.01 -0.04 0.01 -0.01 -0.04 127 6 0.00 -0.02 0.02 0.00 0.01 -0.01 0.01 0.04 -0.04 128 6 -0.01 0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.05 0.03 129 6 0.00 0.04 0.02 0.01 0.01 0.01 -0.01 -0.04 -0.03 130 6 0.00 -0.03 -0.03 -0.01 -0.01 -0.01 0.01 0.04 0.03 131 1 -0.03 0.11 -0.23 -0.03 0.11 -0.24 0.01 -0.06 0.14 132 1 0.05 -0.04 0.26 0.03 -0.04 0.24 -0.03 0.03 -0.17 133 1 -0.03 0.17 -0.03 -0.02 0.28 -0.05 0.00 0.04 0.00 134 1 0.01 -0.15 -0.02 0.02 -0.28 -0.03 0.01 -0.06 -0.01 135 1 0.01 -0.01 -0.02 0.03 -0.12 -0.24 0.03 -0.12 -0.23 136 1 0.02 0.00 0.00 -0.03 0.05 0.25 -0.04 0.05 0.27 137 1 0.03 0.10 -0.11 -0.02 -0.07 0.08 -0.06 -0.25 0.26 138 1 -0.05 -0.15 0.08 0.01 0.07 -0.04 0.07 0.31 -0.18 139 1 -0.06 -0.24 -0.11 -0.01 -0.09 -0.05 0.07 0.30 0.15 140 1 0.06 0.19 0.19 0.02 0.09 0.08 -0.05 -0.23 -0.22 141 1 0.06 0.03 -0.26 -0.04 -0.04 0.29 0.02 0.02 -0.13 142 1 -0.04 -0.10 0.22 0.04 0.12 -0.27 -0.02 -0.05 0.12 143 1 -0.04 -0.09 0.02 0.06 0.31 -0.05 0.00 0.00 0.00 144 1 0.01 0.06 0.01 -0.05 -0.30 -0.03 0.00 -0.01 0.00 145 1 -0.01 -0.05 -0.09 -0.03 -0.09 -0.18 -0.02 -0.06 -0.13 146 1 0.03 0.02 0.13 0.02 0.04 0.18 0.01 0.03 0.14 147 1 0.03 -0.19 0.20 0.00 -0.02 0.02 0.01 -0.16 0.16 148 1 -0.04 0.26 -0.14 0.00 0.00 -0.01 -0.01 0.20 -0.12 149 1 -0.04 0.30 0.14 0.01 -0.13 -0.07 -0.01 0.20 0.10 150 1 0.05 -0.24 -0.22 -0.02 0.13 0.12 0.02 -0.17 -0.15 151 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 152 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 1 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 158 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 159 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 160 1 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 161 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.01 0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 164 1 -0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 165 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 268 269 270 A A A Frequencies -- 995.8983 1005.5914 1006.6342 Red. masses -- 4.8126 5.3899 5.8545 Frc consts -- 2.8123 3.2112 3.4953 %ModelSys -- 8.9882 8.7021 13.0485 %RealSys -- 91.0118 91.2979 86.9515 IR Inten -- 0.4015 0.0756 0.2306 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 0.02 0.06 0.02 0.02 -0.07 -0.02 0.03 2 6 0.05 -0.02 -0.03 0.05 -0.03 0.02 0.09 -0.02 -0.03 3 6 0.00 0.05 0.03 -0.01 -0.06 -0.04 -0.01 0.03 0.02 4 6 0.00 0.02 0.06 0.00 -0.03 -0.07 -0.02 0.01 0.01 5 6 -0.04 -0.04 -0.02 -0.01 0.03 -0.01 0.11 0.01 0.03 6 6 0.04 0.04 -0.03 -0.08 0.00 0.03 -0.02 -0.04 0.00 7 6 0.00 -0.01 0.05 0.00 -0.02 0.04 -0.01 0.02 -0.07 8 6 0.00 -0.05 0.03 0.00 -0.04 0.03 0.00 0.05 -0.05 9 6 -0.04 0.02 -0.03 -0.03 -0.01 -0.04 -0.05 0.02 0.00 10 6 0.04 0.03 0.01 0.08 0.03 0.01 -0.05 -0.01 0.03 11 6 -0.01 -0.06 0.00 -0.01 0.00 0.00 0.00 -0.05 0.00 12 6 0.00 -0.05 -0.04 -0.01 0.01 0.01 0.01 -0.06 -0.03 13 6 -0.04 0.05 0.00 0.08 -0.04 0.00 0.04 0.00 -0.02 14 6 0.04 -0.02 0.05 -0.04 0.03 -0.03 0.02 0.01 0.00 15 6 0.00 -0.02 -0.06 0.00 0.02 0.04 0.02 0.01 0.07 16 6 0.01 0.02 -0.06 0.00 -0.01 0.04 0.02 -0.02 0.05 17 6 -0.05 0.01 0.04 -0.07 -0.01 0.02 -0.03 -0.04 -0.01 18 6 0.04 -0.05 0.01 -0.01 -0.02 -0.03 -0.08 0.02 -0.02 19 6 0.00 0.05 -0.04 0.00 0.06 -0.04 0.02 0.02 -0.01 20 6 0.01 0.06 0.00 0.00 0.06 -0.01 0.01 0.04 0.00 21 6 0.03 -0.01 0.00 -0.05 0.03 0.01 0.04 0.02 0.00 22 6 -0.04 0.00 0.00 -0.05 -0.03 -0.01 -0.05 0.02 0.01 23 6 -0.03 -0.05 -0.03 -0.06 0.00 0.00 -0.06 -0.01 -0.02 24 6 0.02 -0.02 -0.05 0.04 0.00 0.00 -0.10 0.01 0.00 25 6 0.03 0.00 -0.01 0.02 0.00 -0.03 -0.09 0.00 0.01 26 6 -0.03 0.00 -0.01 0.06 0.00 0.03 0.00 0.00 -0.03 27 6 -0.02 0.01 -0.05 0.09 -0.01 0.01 0.01 -0.02 0.03 28 6 0.03 0.04 -0.03 0.02 0.00 -0.01 0.07 -0.01 0.00 29 6 0.04 0.00 0.00 0.01 -0.02 0.01 0.05 0.03 -0.01 30 6 -0.03 0.01 0.00 -0.06 0.01 -0.01 0.05 -0.02 0.01 31 6 -0.02 0.06 -0.01 -0.07 0.02 0.01 0.05 -0.03 0.00 32 6 0.02 0.04 0.03 -0.07 -0.01 0.00 -0.06 -0.02 -0.02 33 6 0.03 0.01 0.01 -0.05 0.00 0.00 -0.03 -0.01 -0.03 34 6 -0.03 0.00 0.01 0.02 0.00 0.01 -0.01 0.03 0.03 35 6 -0.02 0.02 0.05 0.04 0.00 -0.02 -0.05 0.00 0.00 36 6 0.02 -0.02 0.05 0.08 0.00 0.01 0.01 0.00 0.00 37 6 0.04 0.00 0.00 0.05 -0.02 0.02 0.03 -0.01 0.00 38 6 -0.03 0.00 0.00 0.02 0.01 -0.02 0.07 0.01 -0.02 39 6 -0.03 -0.04 0.04 0.02 -0.01 0.00 0.07 -0.01 0.01 40 6 0.02 -0.06 0.00 -0.07 0.01 0.00 0.05 -0.04 0.01 41 6 -0.01 0.04 0.00 -0.02 -0.02 -0.01 0.01 -0.06 0.00 42 6 0.01 0.03 0.02 -0.03 0.02 0.00 -0.01 -0.05 -0.03 43 6 0.03 0.01 0.01 0.03 0.02 0.01 0.06 -0.03 -0.03 44 6 -0.02 0.01 0.02 -0.01 0.02 0.03 0.07 0.01 0.00 45 6 -0.01 0.02 0.04 0.02 0.01 0.05 -0.02 0.02 0.01 46 6 0.01 -0.01 0.04 0.03 -0.01 0.00 0.01 -0.01 0.08 47 6 0.02 -0.01 0.02 -0.05 0.00 -0.01 0.01 -0.03 0.04 48 6 -0.03 -0.02 0.01 -0.02 0.03 -0.04 -0.03 -0.01 0.00 49 6 -0.01 -0.03 0.03 0.01 0.05 -0.03 0.03 0.00 -0.01 50 6 0.01 -0.04 0.00 -0.01 0.04 0.00 0.01 0.04 -0.01 51 6 0.02 -0.02 0.00 0.04 0.02 0.01 -0.02 0.05 0.00 52 6 -0.03 -0.02 -0.01 0.04 -0.03 -0.01 0.00 0.03 0.02 53 6 -0.02 -0.04 -0.03 -0.01 -0.04 -0.02 -0.04 0.02 0.01 54 6 0.01 -0.01 -0.05 0.01 -0.02 -0.05 -0.04 0.00 0.00 55 6 0.02 -0.01 -0.02 -0.02 0.00 -0.04 0.01 -0.01 -0.02 56 6 -0.03 0.01 -0.01 -0.04 0.01 0.01 -0.02 0.01 -0.03 57 6 -0.01 0.01 -0.04 0.03 0.00 0.02 -0.01 0.02 -0.04 58 6 0.01 0.04 -0.03 0.01 -0.04 0.04 0.00 0.02 0.00 59 6 0.02 0.02 -0.02 -0.01 -0.03 0.02 -0.07 0.03 -0.01 60 6 -0.02 0.03 0.00 0.03 -0.03 0.00 -0.02 -0.01 0.01 61 6 0.00 -0.06 0.01 0.07 -0.01 0.00 -0.04 0.02 0.01 62 6 0.00 -0.06 -0.03 0.06 0.00 0.00 0.06 -0.01 0.00 63 6 -0.03 0.02 0.00 0.03 -0.02 -0.01 0.01 0.01 0.02 64 6 0.02 0.01 0.02 0.00 -0.02 -0.03 0.00 -0.02 -0.01 65 6 0.00 -0.02 -0.06 -0.05 0.00 0.00 0.11 0.01 0.02 66 6 0.00 0.03 -0.05 -0.09 0.00 0.00 -0.02 0.00 -0.02 67 6 -0.02 -0.01 0.02 -0.04 0.01 0.00 -0.04 0.02 -0.03 68 6 0.02 -0.02 0.01 -0.02 -0.03 0.03 -0.06 0.01 0.00 69 6 0.00 0.05 -0.04 -0.03 0.00 0.00 -0.08 0.00 0.00 70 6 0.00 0.06 0.00 0.07 -0.01 0.00 -0.04 0.02 -0.01 71 6 -0.02 -0.02 0.00 0.04 -0.03 -0.01 -0.01 -0.01 0.00 72 6 0.03 -0.02 -0.01 0.04 0.03 0.00 0.06 -0.02 0.00 73 6 0.00 0.05 0.03 0.07 0.00 0.00 0.06 -0.01 0.00 74 6 0.00 0.01 0.05 -0.04 0.01 0.00 0.07 -0.02 -0.02 75 6 -0.02 -0.01 -0.02 -0.03 0.00 0.04 0.07 0.01 0.01 76 6 0.03 0.01 -0.01 -0.05 -0.01 -0.01 0.03 -0.01 0.05 77 6 0.00 -0.02 0.06 -0.09 0.01 0.00 0.00 -0.01 0.02 78 6 0.00 -0.05 0.03 -0.02 0.00 0.00 -0.09 0.00 -0.01 79 6 -0.02 0.02 -0.02 -0.01 0.03 -0.02 -0.03 0.00 -0.01 80 6 0.02 0.03 0.00 0.04 0.01 0.00 -0.03 0.06 -0.01 81 6 0.01 0.04 0.00 -0.02 0.02 0.01 0.00 0.05 0.00 82 6 -0.01 0.03 0.03 -0.02 -0.02 0.00 -0.02 0.04 0.03 83 6 0.02 -0.05 -0.03 -0.06 0.01 0.00 -0.04 0.00 0.01 84 6 -0.02 -0.01 -0.05 0.03 -0.01 0.00 -0.06 -0.01 -0.02 85 6 0.02 0.02 0.04 0.02 -0.01 -0.04 -0.04 -0.01 -0.05 86 6 -0.01 -0.01 0.04 0.03 0.01 -0.01 -0.01 0.02 -0.04 87 6 0.02 0.01 -0.05 0.08 0.00 -0.01 0.03 0.00 0.01 88 6 -0.02 0.04 -0.03 0.02 0.00 0.01 0.08 -0.03 0.02 89 6 0.01 -0.04 0.03 0.00 -0.05 0.03 0.01 -0.01 0.01 90 6 -0.01 -0.04 0.00 -0.02 -0.04 0.00 0.01 -0.04 0.01 91 6 0.02 0.05 -0.01 -0.07 -0.01 -0.01 0.02 -0.03 0.00 92 6 -0.02 0.04 0.03 -0.07 0.03 0.00 -0.06 -0.02 -0.01 93 6 0.01 -0.04 -0.03 -0.02 0.04 0.03 0.00 -0.03 -0.04 94 6 -0.01 -0.01 -0.04 0.01 0.02 0.05 -0.01 0.02 0.00 95 6 0.02 0.02 0.05 0.04 0.00 0.02 -0.08 0.01 0.00 96 6 -0.02 -0.02 0.05 0.08 -0.01 -0.01 -0.01 0.00 0.02 97 6 0.02 0.01 -0.04 0.02 0.00 -0.02 0.02 -0.02 0.05 98 6 -0.01 0.04 -0.03 0.01 0.04 -0.04 0.04 -0.03 0.02 99 6 0.02 -0.04 0.04 0.02 0.01 0.00 0.09 -0.04 0.02 100 6 -0.03 -0.06 0.00 -0.07 0.00 0.00 0.03 -0.02 -0.01 101 6 -0.04 0.00 0.00 -0.05 -0.03 -0.01 0.02 0.00 0.00 102 6 0.03 0.00 0.00 -0.05 0.03 0.00 -0.01 0.01 0.00 103 6 0.01 0.05 0.03 -0.01 0.05 0.04 0.01 0.00 0.00 104 6 0.00 0.02 0.06 0.00 0.03 0.07 0.01 -0.01 0.00 105 6 -0.03 0.00 -0.01 0.01 0.00 0.03 -0.03 0.01 -0.01 106 6 0.03 0.00 -0.01 0.06 -0.01 -0.02 0.03 0.00 0.02 107 6 0.00 -0.01 0.05 0.00 0.02 -0.04 0.02 -0.02 0.05 108 6 -0.01 -0.05 0.03 0.00 0.04 -0.03 0.01 -0.02 0.01 109 6 -0.03 0.01 0.00 0.01 0.01 -0.01 0.07 -0.01 0.00 110 6 0.03 0.00 0.00 -0.05 0.00 0.01 0.02 0.04 -0.01 111 6 0.00 -0.06 0.00 -0.01 0.00 0.00 0.00 0.08 0.00 112 6 -0.01 -0.05 -0.04 -0.01 -0.01 -0.01 -0.01 0.06 0.04 113 6 -0.04 0.01 0.00 -0.05 0.00 0.00 -0.05 0.03 0.03 114 6 0.03 0.00 0.01 0.03 -0.01 -0.01 -0.08 -0.01 -0.01 115 6 0.00 -0.02 -0.06 0.01 -0.02 -0.05 -0.03 -0.02 -0.05 116 6 0.00 0.02 -0.06 0.01 0.00 -0.03 -0.02 0.02 -0.08 117 6 -0.03 0.00 0.00 0.07 0.01 -0.01 -0.03 0.02 -0.03 118 6 0.03 -0.01 0.00 0.01 -0.02 0.03 0.06 0.00 0.01 119 6 0.00 0.04 -0.04 0.00 -0.06 0.04 0.00 -0.01 0.00 120 6 0.00 0.06 0.00 -0.01 -0.06 0.01 0.01 -0.02 0.00 121 6 0.05 -0.04 0.02 0.05 -0.02 -0.02 -0.03 0.01 -0.02 122 6 -0.05 -0.02 -0.04 0.06 0.03 -0.01 0.03 0.00 0.03 123 6 0.03 -0.03 -0.03 0.00 -0.03 0.01 0.04 -0.02 -0.01 124 6 -0.04 0.03 -0.03 -0.07 0.01 -0.03 -0.05 0.03 -0.01 125 6 0.05 0.01 -0.04 -0.03 0.01 0.04 -0.10 -0.03 0.01 126 6 -0.04 0.04 0.02 0.07 -0.03 -0.01 0.00 0.00 -0.03 127 6 0.05 0.04 0.00 0.08 0.03 0.00 0.05 -0.01 0.04 128 6 -0.04 -0.01 0.05 -0.06 -0.02 0.03 0.09 -0.04 -0.01 129 6 0.05 0.01 0.04 -0.08 0.02 -0.03 0.05 0.02 0.03 130 6 -0.05 -0.04 0.01 0.00 0.02 0.03 -0.09 -0.03 0.01 131 1 -0.01 -0.11 0.16 0.07 0.00 0.04 0.02 0.04 -0.16 132 1 0.01 -0.01 -0.19 0.06 -0.04 0.00 -0.01 -0.02 0.17 133 1 0.01 0.12 -0.07 -0.02 0.14 0.00 0.07 0.16 0.03 134 1 -0.02 -0.12 -0.06 -0.09 -0.10 0.00 -0.04 -0.16 -0.02 135 1 0.02 0.11 0.13 -0.01 -0.06 -0.21 -0.11 -0.03 -0.07 136 1 0.00 0.00 -0.17 0.07 0.05 0.19 0.00 0.08 0.10 137 1 0.00 -0.10 0.17 0.06 -0.19 0.14 0.05 0.10 0.00 138 1 0.01 0.19 -0.06 -0.03 0.19 -0.15 0.10 -0.04 -0.02 139 1 0.00 -0.17 -0.03 -0.08 0.11 0.06 0.03 -0.16 -0.11 140 1 -0.01 0.09 0.14 -0.03 -0.15 -0.08 -0.10 0.17 0.07 141 1 -0.01 -0.02 -0.15 0.07 0.02 0.00 -0.07 0.09 -0.20 142 1 0.01 -0.10 0.11 0.07 0.00 -0.05 0.08 -0.06 0.20 143 1 0.02 0.21 -0.08 -0.04 -0.14 -0.01 0.10 -0.17 0.03 144 1 -0.01 -0.21 -0.07 -0.08 0.09 0.01 0.00 0.21 -0.05 145 1 -0.02 0.09 0.08 -0.02 0.06 0.20 -0.05 0.03 0.01 146 1 0.02 0.01 -0.12 0.08 -0.06 -0.18 -0.07 -0.03 -0.06 147 1 0.00 -0.10 0.18 0.08 0.15 -0.14 0.08 0.00 0.05 148 1 0.01 0.20 -0.06 -0.04 -0.17 0.15 0.03 -0.01 -0.01 149 1 -0.02 -0.17 -0.04 -0.08 -0.10 -0.06 -0.03 0.11 0.12 150 1 0.02 0.10 0.15 -0.02 0.13 0.09 -0.06 -0.05 -0.12 151 6 -0.01 0.00 0.01 0.00 0.01 0.00 -0.01 -0.02 0.01 152 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 153 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 154 6 0.01 0.01 0.01 0.00 0.00 -0.01 0.01 0.01 0.02 155 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.00 -0.02 156 6 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 -0.02 157 1 -0.03 0.00 0.00 0.01 0.01 0.00 -0.03 0.00 0.01 158 1 0.01 0.00 0.03 0.00 -0.01 -0.02 0.00 0.00 0.05 159 1 0.01 0.02 0.00 -0.01 -0.01 0.00 0.01 0.03 -0.02 160 1 0.01 -0.03 -0.02 -0.01 0.02 0.01 0.01 -0.07 -0.01 161 6 -0.01 0.00 0.03 0.01 -0.01 -0.01 -0.02 0.02 0.01 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 -0.05 -0.03 -0.06 0.03 0.04 0.02 -0.07 -0.12 -0.05 164 1 0.09 -0.03 0.03 -0.04 0.02 -0.01 0.07 -0.08 0.02 165 1 0.01 0.00 0.00 0.01 0.01 0.00 0.01 0.00 -0.01 166 1 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 0.01 0.00 271 272 273 A A A Frequencies -- 1008.4199 1012.7624 1013.0164 Red. masses -- 7.2341 7.5419 7.6099 Frc consts -- 4.3343 4.5577 4.6011 %ModelSys -- 12.2891 9.9441 6.7466 %RealSys -- 87.7109 90.0559 93.2534 IR Inten -- 1.6419 0.1076 1.3583 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.08 0.03 -0.01 0.11 0.02 0.02 2 6 -0.05 0.02 -0.01 -0.08 0.03 0.02 0.03 -0.02 0.02 3 6 0.03 -0.02 -0.03 0.00 -0.05 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-0.03 0.05 151 6 0.01 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 152 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 154 6 0.01 0.01 0.01 0.01 0.00 0.01 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 156 6 0.00 -0.01 -0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 157 1 -0.03 -0.01 -0.01 -0.03 -0.01 0.00 -0.01 0.00 0.00 158 1 0.01 0.01 0.01 0.00 0.01 0.03 0.00 0.00 0.01 159 1 0.01 0.00 0.02 0.01 0.01 0.00 0.01 0.00 0.00 160 1 -0.01 -0.01 -0.02 0.00 -0.03 -0.01 0.00 0.00 -0.01 161 6 -0.02 0.00 0.02 -0.01 0.01 0.01 0.00 0.00 0.01 162 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 -0.05 0.09 -0.09 -0.05 -0.05 -0.05 -0.01 0.00 -0.02 164 1 0.08 0.09 0.01 0.05 -0.01 0.01 0.02 0.02 0.00 165 1 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 1 -0.01 -0.02 0.02 0.00 0.00 0.00 0.00 -0.01 0.01 274 276 277 A A A Frequencies -- 1029.6527 1073.6006 1077.2659 Red. masses -- 7.2070 4.8676 4.5394 Frc consts -- 4.5018 3.3056 3.1038 %ModelSys -- 12.5955 18.8115 4.9086 %RealSys -- 87.4045 81.1885 95.0914 IR Inten -- 1.4638 0.3685 0.0050 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 -0.02 0.02 -0.02 0.00 0.03 0.01 0.01 2 6 -0.07 0.03 0.00 -0.07 0.02 -0.01 0.02 -0.02 0.00 3 6 0.07 -0.04 -0.04 0.03 0.02 0.02 -0.06 0.04 0.04 4 6 0.07 0.02 0.03 0.03 0.03 0.06 -0.05 -0.01 -0.01 5 6 -0.07 0.02 -0.02 0.03 -0.01 0.00 0.06 -0.01 0.00 6 6 -0.07 0.02 0.02 -0.04 0.00 0.00 -0.03 0.01 -0.01 7 6 0.07 0.02 -0.03 0.05 0.03 -0.06 0.01 -0.01 0.02 8 6 0.07 -0.04 0.04 0.05 -0.01 0.01 0.02 -0.03 0.03 9 6 -0.07 0.03 0.00 -0.09 0.02 0.01 0.01 0.01 -0.01 10 6 -0.05 -0.01 0.02 0.05 -0.02 0.00 -0.06 0.00 0.01 11 6 0.07 0.04 0.01 -0.01 0.00 0.00 0.07 0.04 0.01 12 6 0.06 -0.04 -0.01 -0.02 0.02 0.01 0.06 -0.05 -0.02 13 6 -0.06 0.00 0.02 0.02 0.00 0.00 -0.05 0.00 0.01 14 6 -0.06 -0.02 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 15 6 0.06 -0.01 0.04 -0.03 0.00 -0.03 0.03 0.00 0.05 16 6 0.06 -0.01 -0.04 -0.04 0.01 0.01 0.02 0.00 0.02 17 6 -0.06 -0.01 0.01 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0.01 0.00 -0.06 0.00 0.00 -0.18 -0.05 0.05 161 6 0.00 0.00 0.00 0.01 -0.01 -0.01 0.03 0.01 -0.04 162 6 0.00 0.00 0.00 0.00 0.00 0.01 0.02 0.01 0.02 163 1 -0.02 -0.05 -0.01 0.05 0.11 0.02 0.17 0.30 0.15 164 1 0.02 0.01 0.00 -0.04 0.05 -0.01 -0.23 -0.25 -0.03 165 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 -0.12 -0.04 0.04 166 1 -0.01 0.00 0.01 0.01 0.01 -0.02 0.06 0.04 -0.10 281 282 284 A A A Frequencies -- 1087.8217 1095.0667 1116.0150 Red. masses -- 4.9625 3.4758 5.5999 Frc consts -- 3.4599 2.4558 4.1093 %ModelSys -- 21.4985 34.0380 11.1852 %RealSys -- 78.5015 65.9620 88.8148 IR Inten -- 1.8103 3.4200 0.3068 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 -0.01 -0.02 -0.02 -0.01 0.04 0.00 0.00 2 6 -0.01 0.02 0.01 -0.04 0.01 -0.01 -0.03 0.01 0.00 3 6 0.01 -0.04 -0.03 0.05 0.00 0.00 0.04 -0.06 -0.05 4 6 0.01 -0.03 -0.05 0.04 0.03 0.06 0.08 0.00 -0.01 5 6 -0.03 0.01 0.00 0.00 0.00 0.00 -0.08 0.02 -0.04 6 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.03 0.01 0.03 7 6 -0.01 -0.01 0.03 0.04 0.03 -0.07 0.04 0.00 0.02 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-- 16.4354 13.6351 13.1551 %RealSys -- 83.5646 86.3649 86.8449 IR Inten -- 0.3667 0.5420 0.1246 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.03 -0.02 0.07 0.02 0.02 0.01 0.00 0.02 2 6 -0.04 0.03 -0.01 0.00 -0.01 0.01 0.06 -0.03 0.00 3 6 0.04 0.04 0.03 -0.02 -0.06 -0.04 -0.04 -0.01 -0.02 4 6 -0.02 0.03 0.06 0.00 -0.03 -0.08 -0.04 0.02 0.01 5 6 0.02 -0.01 -0.01 0.01 0.01 0.00 0.06 -0.01 0.02 6 6 -0.01 0.00 -0.01 -0.05 0.01 0.02 0.00 -0.01 -0.01 7 6 0.00 -0.02 0.04 0.02 -0.01 0.01 -0.02 0.02 -0.07 8 6 -0.04 -0.04 0.03 0.03 0.03 -0.04 0.00 0.06 -0.04 9 6 0.05 -0.02 -0.01 -0.05 0.02 0.00 0.03 0.00 0.01 10 6 0.02 0.02 -0.01 -0.02 0.00 0.02 -0.06 -0.01 0.01 11 6 -0.02 0.02 0.00 0.02 -0.09 0.00 0.03 0.01 -0.01 12 6 -0.01 0.00 0.00 0.01 -0.05 -0.04 0.03 0.04 0.02 13 6 0.01 -0.01 -0.02 -0.04 0.02 0.01 -0.04 0.00 0.02 14 6 0.05 0.01 0.00 0.04 0.00 0.02 -0.04 -0.02 0.00 15 6 -0.03 0.02 0.08 -0.01 -0.03 -0.06 0.03 -0.02 -0.08 16 6 0.05 -0.02 0.06 -0.02 0.02 -0.08 0.02 0.02 -0.04 17 6 -0.04 -0.02 0.00 0.03 0.01 0.01 -0.05 -0.01 0.02 18 6 -0.02 0.02 -0.03 0.03 0.00 0.02 0.03 -0.01 0.01 19 6 0.03 -0.03 0.02 -0.01 -0.02 0.01 0.00 0.06 -0.05 20 6 0.05 -0.01 0.00 -0.04 0.02 -0.01 -0.02 0.09 -0.01 21 6 0.04 -0.01 0.00 -0.10 0.11 0.00 -0.02 0.00 0.02 22 6 0.04 -0.01 0.00 0.01 0.03 0.03 -0.09 -0.10 -0.05 23 6 0.01 -0.04 -0.02 0.04 -0.06 -0.03 0.03 -0.06 -0.09 24 6 -0.05 -0.02 -0.05 -0.03 -0.03 -0.08 0.01 0.06 0.05 25 6 -0.04 0.00 -0.03 0.00 0.03 0.02 -0.09 0.03 0.10 26 6 0.03 0.01 -0.03 0.08 -0.03 0.12 0.01 -0.02 0.02 27 6 0.05 0.01 -0.03 -0.01 -0.06 0.06 0.05 0.04 -0.09 28 6 -0.02 0.02 -0.02 -0.02 0.06 -0.10 -0.04 0.06 -0.03 29 6 -0.05 0.01 0.00 0.08 0.09 -0.05 -0.04 -0.04 0.04 30 6 -0.02 0.02 0.00 0.04 -0.02 0.02 0.09 -0.12 0.01 31 6 0.01 -0.02 0.00 -0.05 -0.13 -0.02 0.01 -0.04 -0.04 32 6 0.03 -0.03 -0.01 0.03 -0.01 -0.04 -0.04 0.13 0.04 33 6 0.00 -0.03 -0.02 0.07 0.09 0.06 0.06 0.05 0.06 34 6 -0.08 0.01 0.00 -0.06 0.04 0.10 0.05 -0.04 -0.03 35 6 -0.06 -0.02 -0.04 -0.02 -0.03 0.00 -0.04 -0.01 -0.13 36 6 0.04 0.01 -0.07 0.03 0.01 -0.12 0.02 0.03 0.02 37 6 0.05 0.02 -0.04 -0.05 0.03 -0.01 0.07 -0.04 0.11 38 6 0.00 0.02 -0.01 -0.05 -0.06 0.07 -0.05 -0.07 0.05 39 6 -0.04 0.01 0.00 0.04 -0.13 0.05 -0.03 0.02 -0.04 40 6 -0.02 0.00 0.00 -0.01 0.03 -0.04 0.05 0.11 -0.02 41 6 -0.06 0.07 0.01 0.07 0.16 0.01 0.04 0.03 0.03 42 6 -0.02 0.01 0.02 0.05 0.06 0.06 0.07 -0.13 -0.04 43 6 -0.01 -0.03 -0.03 -0.03 -0.10 -0.06 -0.02 -0.04 -0.04 44 6 0.02 0.00 -0.02 0.00 -0.06 -0.12 -0.02 0.01 -0.01 45 6 -0.01 0.02 0.04 -0.02 0.03 0.00 0.07 0.03 0.16 46 6 0.04 -0.02 0.08 -0.06 -0.02 0.16 0.03 -0.03 -0.01 47 6 -0.03 -0.03 0.03 -0.01 -0.01 0.00 -0.04 0.05 -0.11 48 6 0.02 0.05 -0.06 0.01 0.04 -0.05 0.04 0.07 -0.05 49 6 0.04 0.04 -0.01 -0.06 0.12 -0.05 -0.02 -0.05 0.06 50 6 0.04 -0.05 0.02 -0.06 -0.03 0.03 -0.06 -0.14 0.02 51 6 -0.02 -0.10 -0.02 0.02 -0.11 0.00 -0.01 0.03 -0.01 52 6 0.00 0.04 0.00 -0.02 -0.07 -0.05 0.04 0.07 0.04 53 6 0.06 0.07 0.06 -0.02 0.09 0.05 -0.07 0.07 0.08 54 6 0.02 0.01 0.05 0.02 0.05 0.13 -0.07 -0.06 -0.07 55 6 0.05 -0.01 -0.01 0.02 -0.03 -0.03 0.03 -0.02 -0.08 56 6 -0.02 0.01 -0.04 -0.02 0.02 -0.12 -0.01 0.02 -0.04 57 6 0.00 0.01 0.01 0.05 0.06 -0.08 -0.04 -0.04 0.12 58 6 -0.05 -0.04 0.05 0.06 -0.06 0.09 0.00 -0.07 0.05 59 6 0.02 -0.08 0.03 -0.04 -0.08 0.05 0.03 0.06 -0.05 60 6 -0.01 0.04 -0.03 0.01 -0.03 -0.01 -0.03 0.10 -0.01 61 6 0.08 0.02 0.00 0.01 0.04 0.00 -0.07 0.01 0.00 62 6 0.03 0.03 0.01 -0.07 0.02 0.01 -0.02 -0.01 0.00 63 6 -0.04 0.03 0.04 -0.05 0.06 0.04 -0.03 0.02 0.02 64 6 0.03 -0.04 -0.04 0.03 0.02 0.05 -0.01 0.00 0.00 65 6 0.10 -0.03 -0.03 0.09 0.00 0.00 0.00 0.00 0.03 66 6 -0.07 0.00 0.04 0.02 -0.01 0.04 -0.06 0.00 0.00 67 6 -0.04 0.01 -0.01 -0.01 -0.01 0.01 -0.05 -0.03 0.09 68 6 0.02 -0.02 0.02 0.03 0.00 0.00 0.04 -0.06 0.04 69 6 -0.02 0.03 -0.01 0.05 0.03 -0.01 0.07 0.00 0.00 70 6 -0.07 0.00 0.01 0.07 -0.02 0.01 -0.01 -0.01 0.00 71 6 0.02 0.04 0.02 0.05 0.03 -0.01 -0.01 -0.04 0.00 72 6 -0.03 -0.07 -0.03 -0.03 0.05 0.03 0.03 -0.05 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0.09 0.01 0.01 0.03 0.03 92 6 0.04 0.02 0.00 0.03 0.01 0.03 -0.05 -0.11 -0.03 93 6 0.04 -0.04 -0.03 -0.04 -0.04 -0.02 -0.08 -0.05 -0.07 94 6 0.00 0.01 0.00 0.01 -0.03 -0.08 -0.06 0.06 0.07 95 6 -0.03 0.01 0.05 -0.01 0.02 -0.01 -0.04 0.01 0.11 96 6 0.06 -0.01 0.03 0.03 0.00 0.08 0.01 -0.02 -0.03 97 6 -0.01 0.01 -0.05 0.04 -0.05 0.06 -0.04 0.04 -0.10 98 6 -0.04 0.06 -0.04 0.07 0.04 -0.06 0.01 0.06 -0.03 99 6 -0.03 -0.03 0.02 0.06 0.09 -0.03 -0.03 -0.02 0.04 100 6 0.00 -0.02 0.00 0.00 -0.03 0.03 0.04 -0.10 0.02 101 6 0.03 0.02 0.00 -0.09 -0.08 0.00 -0.01 0.01 -0.01 102 6 0.07 0.00 0.00 0.03 -0.04 -0.03 -0.07 0.09 0.04 103 6 0.04 -0.05 -0.04 -0.01 0.05 0.03 -0.04 0.01 0.02 104 6 -0.01 -0.03 -0.06 0.01 0.03 0.07 -0.05 -0.01 -0.01 105 6 -0.04 0.01 0.03 -0.01 -0.02 -0.02 -0.09 -0.02 -0.09 106 6 0.04 -0.01 0.04 0.09 0.01 -0.09 0.02 0.02 -0.02 107 6 0.02 0.02 -0.06 0.04 0.01 -0.01 -0.02 -0.02 0.07 108 6 -0.04 0.06 -0.05 0.03 -0.02 0.02 -0.01 -0.05 0.04 109 6 -0.06 0.01 -0.01 0.06 -0.08 0.04 -0.04 0.04 -0.04 110 6 -0.05 -0.02 0.00 0.01 0.01 -0.02 0.09 0.10 -0.01 111 6 -0.05 -0.03 0.00 0.02 0.07 0.00 0.03 -0.02 0.01 112 6 -0.02 -0.03 -0.02 0.01 0.03 0.03 0.03 -0.05 -0.02 113 6 0.00 0.03 0.02 0.06 -0.08 -0.05 0.05 -0.05 -0.05 114 6 -0.05 0.02 0.04 -0.04 -0.02 -0.08 0.05 0.03 0.03 115 6 -0.04 -0.02 -0.07 -0.01 0.03 0.06 0.04 0.02 0.07 116 6 0.03 0.01 -0.08 -0.04 -0.01 0.07 0.02 -0.02 0.04 117 6 0.07 0.00 0.01 -0.04 -0.01 0.00 0.07 0.03 -0.11 118 6 -0.01 -0.03 0.03 -0.04 0.05 -0.05 -0.05 0.07 -0.04 119 6 -0.01 0.02 -0.01 -0.04 0.02 -0.01 -0.01 -0.05 0.04 120 6 0.02 0.03 0.00 -0.05 0.01 0.01 -0.03 -0.08 0.00 121 6 -0.03 0.03 0.02 0.07 -0.03 -0.02 0.01 0.00 -0.01 122 6 -0.06 -0.02 0.01 -0.01 0.01 -0.01 0.06 0.02 0.00 123 6 0.02 0.01 0.02 0.01 -0.01 0.00 0.07 0.01 -0.02 124 6 -0.02 -0.01 0.01 -0.06 -0.01 -0.02 0.00 0.01 0.01 125 6 0.06 0.03 0.01 -0.05 -0.01 0.00 0.03 0.00 -0.01 126 6 0.05 -0.03 0.03 -0.01 0.00 -0.01 -0.06 0.02 -0.01 127 6 0.02 0.01 0.02 -0.04 -0.01 -0.01 -0.04 0.00 -0.02 128 6 0.04 -0.02 0.01 0.03 -0.01 -0.01 -0.04 0.02 0.00 129 6 -0.04 0.01 0.01 0.03 -0.02 0.00 -0.05 0.01 -0.01 130 6 0.00 -0.01 0.02 0.04 0.00 -0.03 0.04 0.01 -0.01 131 1 -0.08 0.01 -0.02 -0.05 0.09 0.07 0.05 0.04 0.04 132 1 0.02 0.13 0.00 0.06 -0.07 -0.01 0.02 -0.01 0.04 133 1 0.11 0.03 0.18 0.02 0.04 0.03 0.07 -0.02 -0.02 134 1 -0.08 -0.02 0.11 -0.06 0.02 -0.04 -0.02 -0.04 0.05 135 1 0.05 0.05 -0.05 -0.06 0.01 0.02 0.03 0.00 0.03 136 1 0.01 -0.13 -0.01 -0.03 0.00 0.04 -0.07 0.01 0.00 137 1 -0.05 0.14 0.11 -0.03 -0.02 -0.04 -0.03 -0.07 -0.02 138 1 0.09 0.04 0.05 0.01 -0.04 -0.02 -0.05 -0.02 0.03 139 1 -0.13 -0.05 0.12 0.04 0.01 0.04 -0.04 0.03 -0.02 140 1 0.06 -0.11 0.08 0.01 0.09 -0.06 0.02 0.01 -0.05 141 1 -0.01 -0.13 0.00 0.07 0.06 0.01 0.03 0.00 -0.04 142 1 -0.02 0.08 0.05 -0.02 -0.04 -0.06 0.05 -0.04 -0.04 143 1 0.08 -0.02 -0.10 -0.03 -0.03 0.05 0.06 0.02 0.03 144 1 -0.08 0.03 -0.15 -0.06 -0.01 0.02 0.00 0.04 -0.03 145 1 0.07 0.01 0.01 -0.06 0.01 -0.03 0.02 -0.01 -0.03 146 1 -0.01 0.11 0.00 -0.06 0.03 -0.05 -0.07 -0.01 0.01 147 1 -0.06 -0.12 -0.08 -0.01 0.03 0.05 -0.03 0.05 0.00 148 1 0.10 -0.05 -0.07 0.01 0.06 0.05 -0.07 0.05 0.00 149 1 -0.06 0.00 0.01 0.08 -0.07 0.07 -0.03 -0.04 0.05 150 1 0.08 0.15 -0.15 0.02 -0.05 0.01 0.01 -0.01 0.05 151 6 0.02 0.01 -0.02 0.02 0.00 -0.01 0.00 0.00 0.01 152 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 153 6 -0.01 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 0.00 154 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 156 6 -0.01 0.00 0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 157 1 -0.06 -0.02 0.02 -0.04 -0.01 0.01 0.01 0.01 -0.01 158 1 0.02 0.00 -0.03 0.01 0.00 -0.02 0.00 0.00 0.01 159 1 -0.03 -0.03 -0.07 -0.03 -0.03 -0.06 0.02 0.02 0.04 160 1 -0.06 -0.01 0.02 -0.02 -0.01 0.02 -0.01 -0.01 -0.01 161 6 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 162 6 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 163 1 0.05 0.36 -0.03 0.01 0.08 0.01 -0.01 -0.01 -0.01 164 1 -0.06 0.01 0.00 -0.04 -0.11 0.00 0.00 0.07 0.00 165 1 -0.05 -0.01 0.02 -0.03 -0.01 0.01 0.02 0.01 -0.01 166 1 0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 -0.01 0.01 291 292 293 A A A Frequencies -- 1156.1197 1163.2515 1167.4876 Red. masses -- 6.8417 3.8611 3.2805 Frc consts -- 5.3879 3.0783 2.6345 %ModelSys -- 37.2003 26.8508 30.8955 %RealSys -- 62.7997 73.1492 69.1045 IR Inten -- 2.4746 35.2809 27.4917 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.00 0.02 0.00 0.01 -0.02 0.00 2 6 0.01 0.00 0.00 0.00 -0.02 -0.01 -0.01 0.01 0.00 3 6 0.01 -0.01 -0.01 -0.01 0.04 0.03 0.01 -0.01 -0.01 4 6 0.02 0.00 0.00 -0.02 -0.02 -0.03 0.00 0.02 0.03 5 6 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 6 6 0.02 -0.01 0.00 0.01 0.00 -0.02 0.00 0.00 0.01 7 6 -0.02 0.00 -0.01 -0.02 -0.02 0.05 0.01 0.00 0.00 8 6 -0.01 0.02 -0.02 -0.03 0.02 -0.02 -0.01 -0.03 0.03 9 6 0.00 0.00 0.00 0.01 -0.03 0.01 0.01 0.00 -0.01 10 6 -0.01 0.00 0.00 0.01 0.03 -0.01 0.01 0.00 0.00 11 6 -0.02 -0.03 0.00 -0.02 -0.03 0.00 0.00 0.02 0.00 12 6 -0.04 0.00 0.00 -0.01 0.03 0.02 0.00 -0.03 -0.02 13 6 0.02 -0.01 -0.02 0.00 -0.01 -0.01 0.00 0.02 0.02 14 6 0.01 0.01 0.01 -0.02 0.00 0.01 -0.02 -0.01 -0.02 15 6 -0.01 0.00 -0.01 0.01 -0.01 -0.04 0.03 0.00 0.01 16 6 0.01 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 -0.06 17 6 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.01 -0.01 0.02 18 6 -0.02 0.00 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 19 6 0.04 0.01 -0.01 0.00 0.04 -0.02 0.01 -0.02 0.01 20 6 0.01 0.04 -0.01 -0.02 -0.03 0.01 0.00 0.04 -0.01 21 6 -0.03 0.02 0.01 0.02 -0.05 -0.01 -0.03 0.02 0.00 22 6 -0.03 -0.03 -0.01 0.03 0.04 0.01 0.00 -0.03 -0.01 23 6 -0.01 -0.02 -0.03 0.02 0.01 0.02 0.00 -0.01 0.00 24 6 0.01 0.01 -0.01 0.01 -0.02 -0.02 -0.01 -0.01 -0.01 25 6 0.01 0.00 0.02 0.03 -0.01 -0.06 -0.02 0.00 0.00 26 6 -0.03 0.00 0.01 0.03 0.00 0.04 0.00 0.01 -0.03 27 6 -0.01 0.00 -0.02 0.02 -0.02 0.02 0.00 0.00 0.01 28 6 0.01 0.03 -0.03 0.02 0.00 -0.01 0.00 0.00 0.00 29 6 0.03 0.02 -0.01 0.02 0.04 -0.02 -0.02 0.00 0.00 30 6 0.03 -0.04 0.01 0.02 -0.03 0.01 -0.02 0.04 0.00 31 6 0.02 -0.02 -0.01 0.01 -0.02 0.00 0.00 -0.01 0.01 32 6 0.01 0.03 0.00 0.01 -0.01 -0.01 -0.01 -0.03 -0.01 33 6 0.00 0.03 0.03 0.01 0.02 0.02 -0.03 -0.01 -0.02 34 6 0.01 -0.01 0.00 0.04 -0.02 -0.03 0.00 0.02 0.04 35 6 0.00 -0.01 -0.05 0.01 0.00 0.00 0.00 0.00 0.02 36 6 0.00 0.02 -0.04 -0.01 0.00 0.01 -0.01 0.00 -0.01 37 6 0.00 0.00 0.02 0.01 -0.02 0.03 -0.04 0.02 -0.02 38 6 0.01 -0.02 0.02 0.02 0.02 -0.02 -0.02 -0.03 0.04 39 6 0.00 -0.01 -0.01 0.01 0.00 0.01 0.00 -0.03 0.01 40 6 -0.01 0.03 -0.01 0.00 -0.03 0.01 -0.01 0.00 -0.01 41 6 0.00 0.05 0.01 -0.03 0.06 0.00 0.02 0.02 0.00 42 6 0.01 -0.03 0.00 -0.02 0.01 0.01 0.02 0.06 0.03 43 6 0.05 -0.10 -0.08 -0.01 -0.03 -0.02 0.00 -0.01 0.01 44 6 -0.05 0.00 -0.04 -0.03 -0.02 -0.01 0.00 -0.05 -0.06 45 6 -0.01 0.02 0.06 -0.03 0.01 0.01 0.02 0.00 -0.04 46 6 0.03 -0.03 0.07 -0.02 0.00 -0.01 0.02 -0.01 0.06 47 6 0.04 0.02 -0.07 -0.03 0.00 0.01 -0.02 -0.04 0.05 48 6 -0.04 0.08 -0.07 -0.01 -0.03 0.02 0.00 0.03 -0.04 49 6 -0.02 0.00 0.02 -0.01 -0.01 0.00 0.03 0.04 -0.03 50 6 -0.01 -0.07 0.02 -0.01 0.06 -0.01 0.02 -0.01 0.01 51 6 -0.04 -0.07 -0.02 -0.02 0.02 0.01 -0.01 -0.06 0.00 52 6 0.00 0.07 0.01 0.00 -0.07 -0.03 0.01 0.01 0.00 53 6 0.02 0.06 0.06 -0.02 -0.02 -0.03 0.02 0.02 0.01 54 6 -0.01 -0.01 0.02 -0.04 0.03 0.05 0.00 0.00 0.00 55 6 -0.02 -0.03 -0.09 -0.01 0.00 0.08 -0.01 -0.01 0.00 56 6 0.02 0.02 -0.07 0.02 0.00 -0.08 0.02 0.00 0.00 57 6 0.00 0.00 0.04 -0.03 0.03 -0.06 0.01 0.01 -0.01 58 6 -0.03 -0.06 0.06 -0.02 -0.01 0.02 0.03 0.02 -0.01 59 6 -0.01 -0.04 -0.01 0.01 -0.08 0.04 0.01 -0.02 0.02 60 6 0.05 0.10 -0.03 -0.01 0.01 -0.02 0.00 -0.06 0.00 61 6 0.01 0.10 0.03 0.03 0.03 0.00 -0.02 0.04 0.00 62 6 0.01 -0.06 0.00 0.04 0.04 0.02 -0.03 0.03 0.02 63 6 -0.05 -0.11 -0.09 0.00 0.00 0.02 0.00 -0.04 -0.03 64 6 0.03 0.00 -0.06 -0.03 -0.05 -0.05 -0.01 0.00 0.00 65 6 0.00 0.04 0.21 0.05 0.05 -0.06 -0.03 0.06 -0.04 66 6 0.00 -0.03 0.03 0.03 -0.01 0.04 -0.03 0.00 0.03 67 6 -0.03 0.02 -0.08 0.00 -0.05 0.07 0.01 -0.01 0.01 68 6 0.04 0.10 -0.09 0.00 0.03 -0.05 0.01 -0.02 0.01 69 6 -0.01 0.03 0.01 0.02 0.04 -0.02 -0.02 0.04 -0.02 70 6 -0.01 -0.11 0.04 0.02 0.02 0.01 -0.02 0.01 0.01 71 6 0.02 -0.10 -0.03 -0.01 -0.10 -0.01 0.00 -0.03 0.01 72 6 0.01 0.07 0.01 -0.01 0.00 -0.02 0.00 -0.07 -0.04 73 6 0.01 0.08 0.08 0.04 0.01 0.00 0.00 0.02 0.01 74 6 -0.01 -0.02 0.02 0.03 0.02 0.04 -0.02 0.02 0.04 75 6 0.01 -0.04 -0.12 -0.01 -0.01 -0.04 0.01 -0.01 0.03 76 6 -0.01 0.03 -0.08 -0.01 0.00 -0.01 0.00 0.01 -0.09 77 6 0.01 0.00 0.06 0.05 0.02 -0.04 0.00 0.02 -0.03 78 6 -0.01 -0.08 0.08 0.02 0.00 0.02 -0.03 0.00 0.02 79 6 0.00 -0.03 -0.01 -0.02 -0.01 0.01 -0.02 -0.07 0.03 80 6 -0.03 0.12 -0.03 0.00 -0.05 0.00 0.02 0.03 -0.02 81 6 -0.01 0.08 0.02 -0.02 0.01 0.00 0.03 0.05 0.01 82 6 -0.03 -0.04 0.00 -0.02 0.05 0.03 0.03 -0.01 0.00 83 6 0.00 -0.04 -0.05 0.01 -0.02 -0.02 -0.01 -0.01 0.00 84 6 0.01 0.01 -0.02 0.03 -0.01 -0.03 0.01 -0.02 -0.04 85 6 0.00 0.03 0.08 -0.02 0.01 -0.05 0.02 0.01 0.01 86 6 -0.03 -0.03 0.10 -0.01 0.00 0.08 0.03 0.00 0.02 87 6 0.00 0.00 -0.03 0.01 -0.01 0.01 0.00 -0.02 0.03 88 6 0.01 0.05 -0.05 0.01 0.00 -0.01 -0.01 0.02 -0.03 89 6 0.03 0.01 0.02 -0.02 0.08 -0.04 0.03 0.02 -0.02 90 6 0.01 -0.11 0.03 -0.02 -0.01 0.02 0.02 0.04 0.00 91 6 -0.01 -0.05 -0.02 0.02 -0.02 0.00 0.00 -0.03 0.00 92 6 -0.01 0.05 0.00 0.00 -0.03 -0.02 -0.02 -0.01 -0.01 93 6 0.00 0.09 0.08 -0.03 0.05 0.03 0.01 0.00 -0.01 94 6 0.00 -0.01 0.03 -0.02 0.01 0.03 0.02 0.04 0.07 95 6 0.01 -0.02 -0.07 0.01 -0.01 0.02 0.00 0.00 0.00 96 6 -0.01 0.02 -0.06 0.00 0.00 -0.04 -0.02 0.00 -0.01 97 6 -0.01 0.00 0.06 -0.03 0.01 0.00 0.01 0.02 -0.03 98 6 0.01 -0.09 0.08 -0.04 0.01 0.00 0.01 -0.04 0.05 99 6 0.01 -0.03 -0.01 0.01 -0.04 0.01 0.00 -0.01 0.01 100 6 0.01 0.06 -0.02 0.01 0.01 -0.01 -0.01 -0.01 0.00 101 6 0.05 0.04 0.01 0.02 0.06 0.01 -0.03 0.01 -0.01 102 6 0.03 -0.05 -0.01 0.01 -0.01 0.00 -0.02 0.06 0.03 103 6 -0.01 -0.03 -0.03 -0.02 -0.03 -0.03 0.01 0.01 0.01 104 6 -0.02 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.02 -0.05 105 6 0.01 0.01 0.05 0.02 0.01 0.03 -0.02 0.00 -0.03 106 6 0.00 -0.01 0.03 0.00 0.00 -0.01 -0.04 -0.01 0.06 107 6 0.01 0.00 -0.02 -0.01 0.01 -0.03 0.00 -0.02 0.03 108 6 0.00 0.02 -0.02 -0.02 -0.02 0.02 0.00 0.03 -0.03 109 6 -0.03 0.03 -0.01 0.00 -0.02 0.01 -0.04 0.04 -0.02 110 6 -0.05 -0.04 0.01 0.03 0.03 0.00 0.00 -0.04 0.01 111 6 0.00 -0.04 0.00 -0.01 0.03 0.00 0.02 -0.03 0.00 112 6 0.03 -0.01 -0.01 -0.02 -0.03 -0.02 0.01 0.04 0.02 113 6 -0.02 0.04 0.04 0.01 -0.02 -0.03 -0.02 0.02 0.02 114 6 0.01 -0.01 0.01 0.04 0.03 0.05 0.00 -0.01 -0.03 115 6 0.02 -0.01 -0.02 -0.01 0.01 0.04 0.01 0.00 -0.01 116 6 -0.01 0.00 -0.02 -0.01 0.01 -0.04 0.00 -0.01 0.04 117 6 -0.01 0.00 0.02 0.03 0.03 -0.06 -0.02 0.00 -0.01 118 6 0.01 -0.04 0.04 0.05 -0.03 0.03 0.01 0.03 -0.03 119 6 -0.03 0.00 -0.01 0.00 -0.06 0.03 0.03 -0.01 0.01 120 6 -0.01 0.05 -0.01 -0.03 0.01 -0.01 -0.01 -0.07 0.01 121 6 -0.01 0.00 0.00 0.01 -0.02 -0.01 0.01 0.01 0.00 122 6 -0.01 0.00 0.00 0.01 0.02 0.01 0.01 0.00 0.00 123 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.01 0.02 124 6 0.00 0.00 0.01 0.01 0.00 0.02 0.01 0.00 -0.01 125 6 0.01 0.01 0.00 0.01 0.01 -0.01 0.01 -0.02 0.01 126 6 0.02 0.00 0.01 0.00 -0.02 0.00 -0.01 0.02 -0.01 127 6 -0.01 0.00 -0.01 0.01 0.01 0.01 0.00 -0.01 -0.01 128 6 -0.02 0.01 0.02 -0.01 -0.01 -0.02 -0.01 0.01 0.01 129 6 0.01 -0.01 0.02 0.00 0.00 0.01 0.00 0.01 -0.02 130 6 0.01 0.00 -0.01 -0.01 0.01 -0.01 -0.02 -0.01 0.02 131 1 -0.05 0.07 0.02 -0.06 0.18 0.06 0.01 0.00 0.02 132 1 -0.06 -0.07 -0.02 -0.04 -0.10 -0.03 0.09 0.12 0.04 133 1 0.02 0.00 0.04 -0.04 0.00 -0.07 0.06 -0.01 0.13 134 1 -0.04 0.00 0.08 -0.02 0.01 0.08 0.06 -0.01 -0.09 135 1 0.03 -0.03 0.00 -0.02 0.08 -0.02 0.09 -0.17 0.07 136 1 0.04 0.02 -0.01 -0.07 -0.11 0.03 0.03 0.08 -0.04 137 1 0.02 -0.07 -0.05 -0.05 0.07 0.10 0.06 -0.09 -0.10 138 1 0.06 0.08 0.13 -0.09 -0.09 -0.12 0.02 0.04 0.04 139 1 -0.06 -0.07 0.12 -0.04 -0.05 0.05 0.10 0.09 -0.16 140 1 -0.01 0.04 -0.03 -0.09 0.09 -0.13 -0.01 -0.01 0.03 141 1 0.04 -0.06 -0.01 -0.05 0.11 0.03 0.07 -0.13 -0.03 142 1 0.03 0.03 0.01 -0.08 -0.14 -0.04 0.01 0.04 0.00 143 1 -0.05 0.02 0.06 -0.06 0.00 0.12 0.06 -0.01 -0.11 144 1 0.06 -0.01 0.07 -0.07 0.00 -0.16 0.01 0.01 0.03 145 1 -0.04 -0.05 0.02 -0.06 -0.14 0.06 0.04 0.06 -0.01 146 1 -0.03 0.05 -0.01 -0.07 0.20 -0.06 0.01 0.01 0.01 147 1 -0.02 -0.06 -0.06 -0.01 0.00 -0.03 0.12 0.14 0.16 148 1 -0.06 0.09 0.14 -0.06 0.07 0.07 0.01 -0.06 -0.06 149 1 0.06 -0.07 0.13 -0.03 0.06 -0.05 0.07 -0.08 0.12 150 1 -0.02 0.03 -0.02 -0.06 -0.06 0.09 0.03 0.02 -0.05 151 6 -0.01 0.00 0.05 0.01 -0.02 -0.01 0.00 -0.02 0.00 152 6 0.01 0.01 0.01 -0.01 0.00 0.00 -0.01 0.00 0.00 153 6 0.01 0.00 -0.04 0.00 0.00 0.01 0.00 0.00 0.01 154 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.01 0.01 0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.01 156 6 0.00 -0.02 -0.05 0.01 0.01 0.02 0.01 0.01 0.01 157 1 0.08 0.03 -0.04 -0.02 -0.01 0.02 0.00 0.00 0.01 158 1 -0.04 0.00 0.07 0.01 0.00 -0.02 -0.01 0.00 0.00 159 1 0.13 0.08 0.21 -0.08 -0.05 -0.13 -0.07 -0.04 -0.11 160 1 -0.09 -0.03 -0.04 0.09 0.01 0.02 0.10 0.01 0.01 161 6 -0.01 -0.02 -0.03 0.01 0.06 0.01 0.01 0.07 0.00 162 6 -0.01 -0.01 -0.02 0.01 0.00 0.01 0.01 0.00 0.00 163 1 -0.04 -0.15 -0.04 -0.04 -0.32 0.08 -0.05 -0.46 0.10 164 1 0.00 0.38 -0.04 0.01 -0.46 0.03 0.01 -0.47 0.02 165 1 0.10 0.03 -0.03 -0.03 -0.02 0.01 -0.01 0.00 0.00 166 1 -0.03 -0.02 0.06 0.02 0.00 -0.02 0.02 -0.01 -0.02 294 295 296 A A A Frequencies -- 1169.1777 1181.5082 1184.8257 Red. masses -- 3.3009 3.2524 3.0239 Frc consts -- 2.6585 2.6750 2.5011 %ModelSys -- 10.4355 20.9390 15.1374 %RealSys -- 89.5645 79.0610 84.8626 IR Inten -- 1.0935 0.5127 0.7455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.06 0.02 0.02 0.01 0.03 0.02 2 6 0.01 0.01 0.01 -0.01 -0.03 0.00 0.05 -0.04 0.00 3 6 -0.02 -0.04 -0.04 -0.01 -0.02 -0.01 -0.06 -0.03 -0.02 4 6 0.02 -0.02 -0.05 0.04 -0.01 -0.01 0.04 -0.01 -0.03 5 6 -0.01 0.01 0.01 -0.05 0.01 0.00 -0.03 0.01 -0.04 6 6 0.01 -0.01 0.01 0.05 -0.01 0.01 -0.01 0.01 0.04 7 6 -0.02 0.02 -0.05 -0.04 0.01 -0.01 0.02 0.00 0.02 8 6 0.02 0.04 -0.04 0.00 0.01 -0.01 -0.06 -0.01 0.02 9 6 -0.02 -0.01 0.01 0.01 0.02 -0.01 0.05 -0.04 0.00 10 6 0.02 -0.01 0.00 -0.04 -0.02 0.01 0.00 0.03 -0.02 11 6 -0.02 0.05 0.00 0.04 -0.02 0.00 -0.01 0.05 0.00 12 6 0.03 0.05 0.03 -0.02 -0.03 -0.02 0.05 0.02 0.01 13 6 -0.02 0.00 0.00 0.01 -0.01 -0.02 -0.05 0.01 0.02 14 6 0.01 -0.01 -0.01 0.03 0.02 0.01 0.02 -0.02 -0.02 15 6 -0.01 0.01 0.05 -0.03 0.01 0.03 -0.01 0.00 0.01 16 6 0.02 -0.01 0.04 0.04 -0.01 0.02 0.00 0.00 0.00 17 6 -0.01 0.00 -0.01 -0.04 -0.02 0.02 0.01 -0.02 0.02 18 6 0.02 0.01 0.00 0.00 0.01 -0.03 -0.04 0.01 -0.02 19 6 -0.03 -0.05 0.03 0.01 0.02 -0.02 0.04 0.01 -0.01 20 6 0.02 -0.06 0.00 -0.06 0.02 0.00 -0.01 0.03 0.00 21 6 0.03 0.05 0.00 -0.05 0.01 0.00 0.01 0.00 0.00 22 6 -0.03 0.04 0.03 0.03 0.01 0.00 -0.06 -0.01 -0.01 23 6 -0.02 -0.01 -0.01 0.01 0.03 0.03 0.00 0.02 0.01 24 6 0.01 0.00 -0.01 0.03 -0.01 0.00 0.01 0.02 0.03 25 6 0.03 0.02 0.04 0.07 0.00 0.00 0.03 0.00 0.00 26 6 -0.02 -0.01 0.05 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0.01 0.01 0.00 -0.02 -0.01 -0.02 0.02 0.02 0.02 157 1 0.02 0.00 0.00 0.13 0.04 -0.05 -0.12 -0.04 0.04 158 1 -0.01 0.00 0.02 -0.08 0.00 0.16 0.06 0.00 -0.14 159 1 -0.03 -0.01 -0.04 0.08 0.05 0.13 -0.10 -0.06 -0.16 160 1 0.05 0.01 0.00 -0.16 -0.07 -0.01 0.18 0.06 0.01 161 6 0.01 0.03 0.00 0.00 0.02 -0.03 0.00 0.02 0.02 162 6 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.00 0.02 163 1 -0.03 -0.24 0.05 0.00 -0.13 0.06 -0.04 -0.14 -0.01 164 1 0.01 -0.22 0.01 -0.10 -0.21 -0.02 0.08 -0.05 0.02 165 1 0.00 0.00 0.00 0.08 0.02 -0.03 -0.06 -0.02 0.02 166 1 0.01 0.00 0.00 -0.03 0.00 0.04 0.03 0.00 -0.04 297 298 299 A A A Frequencies -- 1186.8357 1187.2642 1187.7382 Red. masses -- 1.7905 1.6023 1.6467 Frc consts -- 1.4860 1.3307 1.3687 %ModelSys -- 17.0362 40.9544 32.1568 %RealSys -- 82.9638 59.0456 67.8432 IR Inten -- 0.1583 0.4176 0.7664 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 -0.01 0.00 0.02 0.01 0.00 0.00 0.00 2 6 -0.01 0.02 0.00 0.02 -0.02 0.00 0.00 -0.01 0.00 3 6 0.02 0.01 0.01 -0.03 0.00 0.00 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6 0.01 0.01 0.00 0.01 -0.02 0.00 -0.01 0.00 0.00 81 6 -0.01 0.00 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 82 6 -0.03 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 83 6 -0.01 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.01 84 6 0.01 0.01 0.01 0.00 0.00 0.00 0.01 -0.01 -0.01 85 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.03 0.00 0.00 86 6 0.03 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 87 6 0.02 0.00 -0.01 -0.01 0.00 0.00 0.01 0.01 -0.01 88 6 0.00 0.01 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 89 6 -0.01 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 0.00 90 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 91 6 -0.02 0.00 0.00 0.00 -0.02 0.00 -0.02 0.00 0.00 92 6 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.01 0.00 0.00 93 6 0.01 0.01 0.00 0.02 0.00 0.00 0.02 0.01 0.01 94 6 0.00 0.01 0.01 0.01 0.00 0.00 0.01 0.00 0.00 95 6 0.01 0.00 0.00 0.01 0.00 0.01 0.02 0.00 0.00 96 6 0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 97 6 0.01 0.00 -0.01 -0.02 0.01 -0.01 0.01 0.00 0.00 98 6 0.02 0.01 -0.01 -0.01 0.00 0.00 -0.01 0.00 0.01 99 6 0.00 -0.01 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0.01 -0.01 0.00 0.02 0.00 0.00 -0.02 155 6 0.00 0.00 0.01 0.01 0.01 0.03 -0.01 -0.01 -0.02 156 6 -0.02 -0.01 -0.02 -0.04 -0.02 -0.03 0.04 0.02 0.03 157 1 0.16 0.05 -0.05 0.25 0.08 -0.08 -0.20 -0.06 0.06 158 1 -0.09 0.00 0.19 -0.14 -0.01 0.29 0.11 0.00 -0.23 159 1 0.06 0.04 0.11 0.13 0.08 0.22 -0.13 -0.08 -0.22 160 1 -0.14 -0.06 -0.01 -0.29 -0.11 -0.01 0.29 0.10 0.01 161 6 0.00 0.01 -0.02 0.00 0.00 -0.03 0.00 0.01 0.03 162 6 0.00 0.00 -0.02 -0.01 -0.01 -0.03 0.01 0.00 0.02 163 1 0.02 -0.06 0.06 0.05 0.06 0.07 -0.06 -0.15 -0.04 164 1 -0.09 -0.20 -0.01 -0.16 -0.23 -0.03 0.14 0.14 0.03 165 1 0.07 0.02 -0.03 0.12 0.03 -0.04 -0.09 -0.02 0.04 166 1 -0.02 -0.01 0.04 -0.04 -0.01 0.07 0.04 0.00 -0.06 300 301 303 A A A Frequencies -- 1189.7938 1195.7151 1200.1507 Red. masses -- 2.8370 3.1098 3.0769 Frc consts -- 2.3662 2.6196 2.6112 %ModelSys -- 8.9197 23.4573 7.0595 %RealSys -- 91.0803 76.5427 92.9405 IR Inten -- 0.1321 0.7880 5.4230 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.00 -0.01 -0.01 0.00 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-0.03 58 6 0.02 -0.01 0.01 0.01 0.02 -0.03 0.01 0.00 0.01 59 6 0.02 0.01 -0.01 0.04 0.01 -0.01 -0.03 0.00 0.00 60 6 -0.02 0.02 0.00 0.00 0.00 0.00 -0.06 0.00 0.00 61 6 0.00 -0.02 0.00 0.00 -0.04 0.00 0.00 -0.02 -0.01 62 6 0.00 -0.02 -0.01 0.00 -0.02 -0.01 0.00 0.04 0.01 63 6 -0.02 0.02 0.01 0.02 0.00 0.00 0.04 -0.01 0.00 64 6 0.01 0.01 0.02 0.03 0.00 0.01 0.01 0.00 0.00 65 6 0.01 -0.02 -0.03 0.00 0.02 -0.07 0.00 0.01 0.03 66 6 0.00 0.01 -0.02 0.00 -0.01 0.06 0.00 -0.01 0.01 67 6 -0.01 0.00 0.01 0.05 0.00 -0.01 0.00 0.00 0.00 68 6 0.03 -0.01 0.01 0.02 0.01 -0.01 -0.04 0.00 0.00 69 6 0.00 0.02 -0.01 0.00 0.00 0.01 0.00 -0.04 0.02 70 6 0.00 0.01 0.00 0.00 -0.05 0.01 0.00 0.02 -0.01 71 6 -0.02 -0.02 0.00 0.02 0.00 0.00 -0.06 0.00 0.00 72 6 0.02 -0.01 -0.01 -0.04 0.02 0.01 -0.04 0.00 0.00 73 6 0.00 0.02 0.02 0.00 -0.02 -0.01 0.00 0.00 -0.01 74 6 0.00 0.00 0.02 0.00 0.01 0.00 0.00 0.02 0.03 75 6 -0.01 -0.01 -0.02 -0.03 0.00 -0.01 -0.03 0.00 0.00 76 6 0.02 0.01 -0.02 -0.03 0.00 0.00 0.02 0.00 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1 0.04 -0.07 0.04 -0.10 -0.13 -0.13 0.15 0.17 0.16 148 1 0.03 -0.06 0.06 -0.05 0.07 0.13 -0.01 -0.04 -0.05 149 1 0.06 -0.08 -0.02 -0.04 0.04 -0.09 -0.03 0.07 -0.10 150 1 0.04 -0.07 -0.04 -0.03 -0.05 0.06 -0.21 -0.22 0.25 151 6 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 152 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 153 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 155 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 157 1 0.15 0.05 -0.02 0.00 0.00 0.00 -0.03 -0.01 0.00 158 1 -0.10 0.00 0.19 0.00 0.00 0.01 0.01 0.00 -0.02 159 1 -0.09 -0.06 -0.15 -0.01 0.00 0.00 -0.03 -0.02 -0.04 160 1 0.10 0.04 -0.01 -0.02 -0.01 0.01 0.05 0.02 0.00 161 6 -0.01 -0.02 0.01 0.00 0.02 0.00 0.00 0.01 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.01 0.20 -0.05 -0.01 -0.09 0.02 -0.02 -0.10 0.00 164 1 0.01 0.13 0.00 -0.02 -0.18 0.00 0.01 0.00 0.00 165 1 0.02 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 166 1 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 0.00 307 308 309 A A A Frequencies -- 1216.5839 1219.2723 1224.8001 Red. masses -- 1.8341 2.7528 2.8073 Frc consts -- 1.5994 2.4112 2.4813 %ModelSys -- 0.7423 3.7559 10.7784 %RealSys -- 99.2577 96.2441 89.2216 IR Inten -- 0.5894 6.4408 0.2215 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 0.00 -0.03 0.01 0.00 0.02 -0.01 0.00 2 6 0.01 -0.02 0.00 0.02 0.00 0.00 -0.01 0.01 0.00 3 6 -0.02 0.00 0.00 -0.03 -0.02 -0.02 0.01 -0.02 -0.01 4 6 0.00 0.00 0.00 0.02 0.00 0.00 0.01 0.01 0.02 5 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.02 6 6 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 0.02 7 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 0.01 -0.03 8 6 0.02 0.00 0.00 -0.03 -0.01 0.01 0.02 -0.01 0.01 9 6 -0.01 0.02 0.00 0.02 0.00 0.00 -0.01 0.02 -0.01 10 6 0.01 -0.02 0.00 -0.03 0.00 0.00 0.02 -0.02 0.00 11 6 -0.01 0.01 0.01 0.03 -0.02 0.00 -0.01 0.04 0.01 12 6 -0.02 0.00 0.00 -0.04 -0.02 -0.01 -0.01 -0.03 -0.02 13 6 0.00 -0.01 -0.01 0.03 0.00 -0.01 0.01 0.02 0.02 14 6 -0.02 0.01 0.01 -0.02 0.00 0.01 0.01 -0.01 -0.02 15 6 0.01 0.00 -0.01 0.03 0.00 -0.02 0.00 0.01 0.03 16 6 -0.01 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.04 17 6 0.02 -0.01 0.01 -0.01 0.00 -0.01 0.02 -0.01 0.02 18 6 -0.01 0.01 -0.02 0.03 0.00 0.01 0.00 0.01 -0.01 19 6 0.02 0.00 0.00 -0.03 -0.02 0.01 0.01 -0.02 0.01 20 6 0.01 -0.01 0.01 0.03 -0.02 0.00 -0.02 0.03 -0.01 21 6 0.04 -0.02 0.00 0.06 0.01 0.00 -0.05 0.04 0.00 22 6 0.00 0.00 0.00 -0.04 -0.01 0.00 0.00 -0.01 0.00 23 6 0.01 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.02 -0.02 24 6 0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 25 6 0.01 0.00 0.00 -0.02 0.00 0.02 -0.03 0.01 0.02 26 6 -0.01 0.00 0.01 -0.03 0.00 -0.02 -0.06 0.01 -0.02 27 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.00 0.01 0.00 28 6 -0.01 0.00 0.00 0.01 -0.01 0.02 0.02 -0.02 0.03 29 6 0.00 0.00 0.00 -0.04 -0.01 0.01 0.00 -0.02 0.01 30 6 -0.04 0.01 0.00 0.07 0.01 0.00 -0.05 0.04 0.00 31 6 -0.01 0.00 0.00 0.02 0.03 0.00 0.02 0.02 0.01 32 6 0.02 -0.02 -0.01 -0.02 0.03 0.01 0.02 -0.03 -0.01 33 6 0.01 -0.01 -0.01 -0.06 0.00 0.00 -0.03 -0.02 -0.02 34 6 0.06 0.00 0.00 0.03 -0.01 -0.01 -0.03 0.02 0.03 35 6 0.02 0.01 0.03 -0.01 0.00 -0.01 0.02 0.00 0.03 36 6 -0.03 0.00 0.03 -0.01 0.00 0.01 0.02 -0.01 -0.02 37 6 -0.06 0.00 0.00 0.02 -0.01 0.01 -0.05 0.02 -0.03 38 6 -0.01 0.01 -0.01 -0.05 0.00 0.00 -0.01 -0.02 0.02 39 6 -0.02 0.02 -0.01 -0.01 0.02 -0.01 0.02 -0.03 0.01 40 6 0.01 0.00 0.00 0.02 0.03 0.00 0.01 0.01 -0.01 41 6 -0.02 0.00 0.00 -0.04 0.00 0.00 0.04 0.01 0.00 42 6 0.01 0.00 0.00 0.03 -0.03 -0.01 0.00 -0.01 0.00 43 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.04 0.02 0.02 44 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 -0.01 0.01 0.00 0.01 0.02 0.00 0.01 46 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.04 0.00 -0.01 47 6 0.01 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 48 6 0.00 0.00 0.00 0.01 0.01 -0.01 -0.05 0.03 -0.02 49 6 -0.01 0.01 0.00 0.02 -0.03 0.02 0.00 -0.01 0.00 50 6 0.02 0.00 0.00 -0.04 0.00 0.00 0.04 0.02 -0.01 51 6 0.03 0.00 0.00 -0.07 -0.01 0.00 -0.02 -0.02 -0.01 52 6 -0.02 0.01 0.00 0.05 -0.01 0.00 -0.04 0.03 0.01 53 6 -0.01 -0.02 -0.02 0.05 0.00 0.00 0.02 -0.01 -0.02 54 6 -0.04 0.01 0.01 -0.02 -0.01 -0.02 0.02 0.01 0.01 55 6 -0.05 0.00 -0.01 -0.01 0.00 0.00 -0.04 0.00 -0.03 56 6 0.06 0.00 -0.01 0.00 0.00 -0.01 -0.02 0.00 0.02 57 6 0.03 -0.01 0.01 -0.02 -0.01 0.02 0.04 0.01 -0.02 58 6 0.01 0.02 -0.02 0.04 0.00 0.00 0.00 -0.01 0.01 59 6 0.03 -0.01 0.01 0.05 -0.01 0.00 -0.05 0.03 -0.01 60 6 -0.02 0.00 0.00 -0.06 -0.01 0.00 -0.01 -0.01 0.01 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 62 6 0.00 0.01 0.00 0.00 0.03 0.01 0.00 0.00 -0.01 63 6 0.00 0.00 0.00 -0.01 0.01 0.01 0.05 0.02 0.02 64 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.01 0.00 0.00 -0.03 0.00 0.00 -0.05 66 6 0.00 0.00 0.00 0.00 -0.01 0.03 0.00 -0.01 0.04 67 6 -0.01 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 68 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.05 0.02 -0.02 69 6 0.00 -0.01 0.00 0.00 0.04 -0.02 0.00 0.03 0.00 70 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 -0.05 0.02 71 6 -0.02 0.00 0.00 0.07 -0.02 0.00 0.02 -0.03 -0.01 72 6 0.02 0.01 0.00 -0.05 0.00 0.00 0.04 0.03 0.01 73 6 0.00 0.02 0.02 0.00 0.01 0.00 0.00 0.02 0.03 74 6 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 -0.03 -0.03 75 6 0.05 -0.01 -0.01 0.01 0.00 0.00 0.04 -0.01 -0.03 76 6 -0.05 0.01 -0.01 0.00 0.00 0.00 0.02 0.00 0.02 77 6 0.00 0.01 -0.01 0.00 0.01 -0.02 0.00 -0.03 0.04 78 6 0.00 -0.02 0.02 0.00 0.00 0.00 0.00 0.01 -0.02 79 6 -0.03 -0.01 0.01 -0.05 0.00 0.00 0.05 0.03 -0.01 80 6 0.02 0.00 0.00 0.06 -0.01 0.00 0.01 -0.01 0.01 81 6 0.03 0.00 0.00 0.04 -0.01 0.00 -0.04 0.01 0.01 82 6 -0.01 0.00 0.00 -0.03 -0.03 -0.01 0.00 -0.01 0.00 83 6 -0.01 0.00 0.00 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 84 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 85 6 0.00 0.00 -0.01 0.00 0.00 0.01 -0.02 0.00 0.01 86 6 0.00 0.00 0.00 -0.02 0.00 -0.01 -0.03 0.00 -0.01 87 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 0.00 88 6 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.02 -0.02 0.02 89 6 0.01 0.01 0.00 -0.03 -0.03 0.01 0.00 -0.01 0.00 90 6 -0.02 0.00 0.00 0.04 -0.01 0.00 -0.03 0.02 -0.01 91 6 0.01 0.00 0.00 -0.02 0.03 0.00 -0.02 0.02 0.01 92 6 -0.02 -0.02 -0.01 0.02 0.02 0.01 -0.02 -0.02 -0.01 93 6 0.00 -0.02 -0.02 -0.05 0.00 0.00 -0.02 -0.01 -0.01 94 6 0.04 0.01 0.01 0.02 -0.01 -0.02 -0.02 0.01 0.01 95 6 -0.03 0.01 0.03 0.01 0.00 -0.01 -0.02 0.00 0.03 96 6 0.03 -0.01 0.03 0.01 0.00 0.01 -0.02 0.00 -0.02 97 6 -0.03 -0.01 0.01 0.02 -0.01 0.02 -0.03 0.01 -0.01 98 6 0.00 0.02 -0.02 -0.04 0.00 0.00 0.00 -0.01 0.01 99 6 0.02 0.02 -0.01 0.01 0.02 -0.01 -0.03 -0.02 0.01 100 6 -0.01 0.00 0.00 -0.02 0.03 0.00 -0.01 0.01 -0.01 101 6 -0.04 -0.01 0.00 -0.06 0.01 0.00 0.05 0.03 0.00 102 6 0.00 0.00 0.00 0.04 -0.01 -0.01 0.00 -0.01 0.00 103 6 0.03 0.00 0.00 0.03 -0.02 -0.02 -0.01 -0.02 -0.01 104 6 0.00 0.00 0.00 -0.02 0.01 0.01 -0.01 0.01 0.02 105 6 -0.01 0.00 0.01 0.02 0.00 0.02 0.04 0.00 0.02 106 6 0.01 0.00 0.01 0.03 0.00 -0.02 0.06 0.00 -0.02 107 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.01 0.01 -0.03 108 6 -0.02 0.00 0.00 0.03 -0.02 0.02 -0.02 -0.02 0.01 109 6 0.00 0.00 0.00 0.04 -0.01 0.01 0.00 -0.02 0.01 110 6 0.04 0.01 0.00 -0.07 0.01 0.00 0.05 0.03 0.00 111 6 0.01 0.01 0.01 -0.03 -0.01 0.00 0.02 0.04 0.01 112 6 0.02 0.00 0.00 0.04 -0.03 -0.01 0.01 -0.04 -0.02 113 6 -0.01 -0.01 -0.01 0.06 -0.01 0.00 0.03 -0.02 -0.02 114 6 -0.06 0.00 0.00 -0.03 0.00 -0.01 0.03 0.01 0.03 115 6 -0.01 0.00 -0.01 -0.03 0.00 -0.01 0.01 0.01 0.04 116 6 0.01 0.00 -0.01 -0.02 0.00 0.01 0.02 0.00 -0.04 117 6 0.05 -0.01 0.00 -0.02 0.00 0.01 0.05 0.01 -0.03 118 6 0.01 0.01 -0.01 0.05 -0.01 0.00 0.01 -0.02 0.02 119 6 -0.02 0.01 0.00 0.03 -0.02 0.01 -0.01 -0.03 0.02 120 6 -0.01 -0.01 0.01 -0.03 -0.01 0.00 0.02 0.03 -0.01 121 6 0.01 0.02 0.00 0.03 0.00 0.00 -0.02 -0.01 0.00 122 6 -0.01 -0.02 0.00 -0.02 0.00 0.00 0.01 0.01 0.01 123 6 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 0.00 -0.02 124 6 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.00 0.03 125 6 0.01 0.02 0.00 -0.02 0.00 0.00 0.01 0.02 -0.01 126 6 -0.01 -0.01 0.00 0.03 0.00 0.00 -0.02 -0.02 0.00 127 6 -0.01 -0.01 -0.01 -0.03 0.00 -0.01 -0.01 0.02 0.02 128 6 0.02 0.01 0.01 0.02 0.00 0.01 -0.01 -0.01 -0.02 129 6 -0.02 -0.01 0.01 0.01 0.00 -0.01 -0.02 0.00 0.02 130 6 0.01 0.01 -0.02 -0.03 0.00 0.01 0.00 0.01 -0.01 131 1 0.04 -0.11 -0.05 -0.04 0.02 0.01 -0.01 0.04 0.00 132 1 0.15 0.23 0.03 0.14 0.19 0.01 -0.10 -0.13 -0.03 133 1 0.01 0.01 0.01 -0.14 -0.04 -0.30 -0.11 -0.02 -0.21 134 1 0.01 0.00 -0.02 -0.17 -0.02 0.33 -0.15 -0.01 0.26 135 1 -0.04 0.11 -0.05 -0.04 0.04 -0.03 -0.02 0.08 -0.02 136 1 -0.14 -0.22 0.04 0.13 0.16 -0.01 -0.12 -0.18 0.05 137 1 0.07 -0.13 -0.13 -0.09 0.09 0.07 -0.10 0.14 0.15 138 1 0.17 0.13 0.25 0.08 0.05 0.11 -0.11 -0.11 -0.15 139 1 -0.16 -0.11 0.25 0.08 0.05 -0.11 -0.13 -0.09 0.17 140 1 -0.07 0.12 -0.13 -0.06 0.05 -0.04 -0.05 0.06 -0.10 141 1 -0.12 0.24 0.03 -0.11 0.19 0.01 0.08 -0.14 -0.02 142 1 -0.05 -0.10 -0.04 0.04 0.02 0.02 0.01 0.03 0.00 143 1 -0.01 0.01 0.02 0.13 -0.05 -0.29 0.09 -0.03 -0.19 144 1 -0.01 0.00 -0.02 0.16 -0.04 0.33 0.14 -0.03 0.26 145 1 0.05 0.10 -0.05 0.05 0.04 -0.03 0.04 0.09 -0.03 146 1 0.12 -0.23 0.04 -0.11 0.17 -0.02 0.11 -0.21 0.05 147 1 -0.09 -0.12 -0.13 0.09 0.08 0.06 0.12 0.13 0.16 148 1 -0.15 0.14 0.24 -0.08 0.07 0.12 0.10 -0.12 -0.16 149 1 0.15 -0.13 0.26 -0.07 0.06 -0.11 0.12 -0.11 0.17 150 1 0.09 0.12 -0.14 0.07 0.05 -0.04 0.05 0.05 -0.09 151 6 0.00 0.00 0.00 0.01 0.00 0.00 0.02 0.01 0.00 152 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 153 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 154 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 158 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 159 1 -0.01 0.00 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 -0.04 160 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 161 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.00 -0.01 0.00 -0.01 -0.06 0.01 -0.02 -0.08 0.01 164 1 0.00 0.01 0.00 -0.01 -0.09 0.00 -0.02 -0.13 0.00 165 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 166 1 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 310 311 312 A A A Frequencies -- 1230.1504 1230.3303 1241.6585 Red. masses -- 1.6577 1.6506 4.6136 Frc consts -- 1.4780 1.4721 4.1908 %ModelSys -- 6.3469 4.7964 23.1868 %RealSys -- 93.6531 95.2036 76.8132 IR Inten -- 0.7109 0.0662 1.7719 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.03 0.01 0.00 -0.03 0.00 2 6 0.01 0.00 0.00 0.00 -0.03 -0.01 0.05 0.01 0.01 3 6 -0.01 -0.02 -0.01 -0.01 0.00 0.00 -0.06 -0.03 -0.04 4 6 0.01 0.00 -0.01 0.01 -0.01 -0.02 -0.03 0.03 0.06 5 6 0.00 0.00 -0.03 -0.01 0.00 0.02 0.01 -0.01 0.00 6 6 0.00 0.00 0.03 0.01 0.00 -0.01 0.02 -0.01 -0.01 7 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.01 -0.02 8 6 0.00 -0.01 0.01 0.02 0.01 -0.01 -0.01 -0.04 0.04 9 6 0.01 0.02 -0.01 0.00 0.02 -0.01 0.00 -0.01 0.00 10 6 -0.01 -0.02 0.01 0.00 -0.03 0.01 0.03 0.01 -0.01 11 6 0.01 -0.01 0.00 0.01 0.00 0.00 -0.03 0.02 0.00 12 6 -0.02 -0.02 -0.01 0.01 0.00 0.00 0.01 -0.02 -0.01 13 6 0.01 -0.01 -0.01 0.00 0.02 0.03 -0.01 0.00 0.00 14 6 0.00 0.01 0.02 -0.01 -0.02 -0.02 0.03 0.00 0.00 15 6 0.00 0.00 -0.01 0.02 -0.01 -0.02 -0.03 0.00 0.02 16 6 -0.02 0.00 0.00 0.00 0.01 -0.01 0.02 0.01 -0.03 17 6 0.00 0.02 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.02 18 6 0.00 -0.02 0.03 -0.01 -0.01 0.01 0.04 0.01 -0.01 19 6 -0.02 0.00 0.00 0.01 0.02 -0.01 -0.05 -0.02 0.01 20 6 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 0.04 0.00 21 6 0.02 0.01 0.00 0.03 -0.01 0.00 0.01 -0.02 0.00 22 6 -0.01 0.02 0.01 0.03 0.00 0.00 -0.07 -0.03 -0.03 23 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.03 0.04 0.03 24 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.05 0.01 0.03 25 6 -0.02 0.01 0.01 0.03 0.00 0.01 0.01 0.00 0.00 26 6 -0.03 0.00 0.00 -0.01 0.00 0.02 0.00 0.01 -0.04 27 6 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 -0.01 0.03 28 6 0.00 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.00 -0.01 29 6 -0.03 0.01 0.00 -0.01 -0.01 0.01 0.01 0.01 -0.01 30 6 0.00 0.02 0.00 -0.03 -0.01 0.00 -0.03 0.03 0.00 31 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.01 -0.03 0.00 32 6 0.01 -0.01 -0.01 0.00 -0.01 0.00 0.02 -0.01 -0.01 33 6 0.00 0.01 0.01 -0.03 0.01 0.00 0.03 0.01 0.01 34 6 0.03 0.00 0.01 -0.01 0.00 0.01 -0.04 0.01 0.02 35 6 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.01 -0.01 -0.03 36 6 0.01 0.00 0.00 0.00 0.00 -0.01 0.02 0.00 -0.01 37 6 0.03 0.00 0.00 -0.01 -0.01 0.02 0.02 -0.01 0.02 38 6 0.03 0.00 0.00 0.02 -0.01 0.01 -0.08 -0.02 0.01 39 6 0.01 0.00 0.00 -0.01 0.01 -0.01 0.02 0.03 -0.02 40 6 0.00 -0.01 0.00 0.00 0.01 0.00 0.04 0.02 0.00 41 6 -0.02 0.00 0.00 -0.01 0.02 0.00 -0.03 0.00 0.00 42 6 0.01 -0.01 0.00 -0.02 -0.01 -0.01 0.04 0.00 0.01 43 6 0.00 0.01 0.01 0.00 -0.01 -0.01 0.02 -0.04 -0.02 44 6 0.01 0.00 0.01 -0.01 0.01 0.02 -0.08 -0.03 -0.06 45 6 0.01 0.00 -0.02 -0.02 0.00 0.00 -0.01 -0.01 -0.04 46 6 0.02 0.00 0.01 0.01 0.00 -0.01 0.00 -0.01 0.03 47 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 0.02 -0.03 48 6 0.00 0.02 -0.02 0.00 0.00 0.00 -0.01 -0.01 0.02 49 6 0.02 0.01 0.00 0.01 0.01 -0.01 -0.02 0.00 0.00 50 6 0.00 -0.02 0.00 0.02 -0.01 0.00 0.02 0.00 0.00 51 6 0.00 0.00 0.00 0.00 -0.02 -0.01 0.04 0.06 0.01 52 6 0.00 0.01 0.01 0.00 0.02 0.01 -0.03 0.00 0.01 53 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.04 -0.01 -0.01 54 6 -0.02 0.00 0.00 0.01 -0.01 -0.01 0.02 0.01 0.00 55 6 0.00 0.00 0.03 0.01 0.00 0.00 0.04 0.01 0.06 56 6 0.00 0.00 -0.02 0.00 0.00 0.02 -0.05 -0.01 0.02 57 6 -0.02 0.01 -0.01 0.01 0.00 -0.01 -0.04 0.01 -0.01 58 6 -0.02 -0.01 0.01 -0.01 0.00 0.00 0.05 0.00 0.00 59 6 -0.01 -0.01 0.00 0.00 -0.02 0.01 0.03 -0.03 0.03 60 6 0.00 0.03 -0.01 0.00 0.01 0.00 -0.08 -0.06 0.00 61 6 0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.07 0.00 62 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.01 0.07 0.04 63 6 0.00 -0.01 -0.01 0.00 0.01 0.01 -0.03 -0.03 -0.02 64 6 0.01 0.00 -0.01 -0.01 -0.01 -0.02 0.06 -0.03 -0.05 65 6 -0.03 0.00 0.00 0.04 -0.01 0.00 0.02 0.03 0.17 66 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.00 0.02 -0.08 67 6 0.00 0.01 -0.02 0.00 0.01 -0.02 0.00 0.03 -0.04 68 6 0.00 -0.02 0.02 0.00 0.00 0.00 0.01 -0.02 0.03 69 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.07 0.04 70 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.02 -0.01 71 6 0.00 -0.01 0.00 0.00 0.03 0.01 -0.03 0.05 0.01 72 6 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.03 0.00 0.01 73 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 -0.06 -0.05 74 6 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 75 6 0.00 0.00 -0.03 0.00 0.00 0.00 -0.03 0.02 0.05 76 6 -0.01 0.00 0.02 0.00 0.00 -0.02 0.05 -0.02 0.04 77 6 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 0.03 -0.08 78 6 0.02 0.00 0.00 0.01 0.00 0.00 -0.01 0.04 -0.03 79 6 0.00 0.01 0.00 0.00 0.02 -0.01 -0.04 -0.04 0.03 80 6 0.00 -0.02 0.01 0.00 -0.01 0.00 0.07 -0.06 0.00 81 6 -0.02 0.00 0.00 -0.01 -0.02 0.00 0.05 -0.01 0.00 82 6 0.01 0.00 0.00 -0.02 0.01 0.01 -0.04 0.00 0.00 83 6 0.01 0.01 0.01 0.00 0.00 0.00 -0.03 0.04 0.03 84 6 0.00 0.00 0.01 -0.01 0.00 0.01 -0.05 0.02 0.03 85 6 0.02 0.00 0.02 -0.02 0.00 -0.01 0.00 -0.01 -0.04 86 6 0.02 0.00 -0.02 0.01 0.00 0.01 0.02 -0.01 0.02 87 6 0.00 0.00 0.00 0.01 -0.01 0.02 -0.01 -0.02 0.04 88 6 0.01 0.00 -0.01 -0.01 -0.01 0.00 -0.01 0.01 -0.01 89 6 0.02 -0.01 0.00 0.01 -0.01 0.01 0.03 0.00 0.00 90 6 0.00 0.02 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 91 6 0.00 0.02 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 92 6 0.01 0.01 0.01 0.00 0.01 0.00 -0.02 0.00 0.00 93 6 0.00 0.00 0.00 0.03 -0.01 -0.01 0.04 -0.01 -0.01 94 6 -0.02 0.00 0.00 0.01 0.01 0.01 -0.03 0.01 0.00 95 6 0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 -0.01 -0.03 96 6 0.01 0.00 0.00 0.00 0.00 0.01 -0.03 0.00 -0.02 97 6 -0.03 0.00 0.01 0.01 0.00 0.01 0.03 0.00 0.00 98 6 -0.02 0.01 -0.01 -0.01 0.00 0.00 -0.03 0.01 0.00 99 6 0.01 0.00 0.00 -0.01 -0.01 0.01 -0.02 0.04 -0.03 100 6 0.00 0.01 0.00 0.00 -0.01 0.00 -0.04 0.03 0.00 101 6 0.02 -0.02 0.00 0.02 0.01 0.00 -0.03 -0.02 0.00 102 6 -0.01 -0.01 -0.01 0.03 -0.01 0.00 0.06 -0.04 -0.03 103 6 -0.01 0.02 0.01 -0.01 0.00 0.00 0.06 -0.03 -0.03 104 6 0.01 0.00 0.01 0.01 0.01 0.02 0.05 0.03 0.06 105 6 -0.02 0.00 -0.01 0.03 0.00 -0.01 0.00 0.00 0.00 106 6 -0.03 0.00 0.00 -0.01 0.01 -0.02 -0.01 0.01 -0.04 107 6 0.01 0.00 0.01 -0.02 0.00 0.02 0.01 0.01 -0.02 108 6 0.00 0.01 -0.01 0.02 -0.01 0.01 0.00 -0.04 0.03 109 6 -0.03 -0.01 0.00 -0.01 0.01 -0.01 -0.03 0.02 -0.01 110 6 -0.01 -0.02 0.00 -0.03 0.01 0.00 0.03 0.03 0.00 111 6 0.01 0.01 0.00 0.01 -0.01 0.00 0.04 0.01 0.00 112 6 -0.02 0.02 0.01 0.01 0.00 0.00 0.00 -0.03 -0.02 113 6 0.00 -0.01 -0.01 -0.04 0.00 0.00 -0.02 0.01 0.01 114 6 0.03 -0.01 -0.01 -0.01 0.00 -0.01 0.06 0.00 0.02 115 6 0.00 0.00 0.01 0.02 0.00 0.02 0.04 0.00 0.03 116 6 -0.02 0.00 0.00 -0.01 0.00 0.01 0.00 0.01 -0.04 117 6 0.03 0.00 0.00 -0.01 0.01 -0.02 -0.02 -0.01 0.02 118 6 0.02 -0.01 0.00 0.03 0.01 -0.01 0.07 -0.03 0.02 119 6 -0.02 0.01 -0.01 0.01 -0.02 0.01 0.04 -0.03 0.01 120 6 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 0.05 0.00 121 6 -0.01 -0.01 0.00 0.00 -0.03 -0.01 0.01 -0.02 0.00 122 6 0.01 0.00 0.00 0.00 0.03 0.01 -0.05 0.01 0.01 123 6 0.00 0.00 0.03 -0.01 0.00 -0.02 -0.02 -0.01 0.00 124 6 0.00 0.00 -0.03 0.01 0.00 0.01 -0.01 -0.01 -0.01 125 6 0.00 -0.02 0.01 -0.01 -0.02 0.01 0.01 -0.01 0.00 126 6 0.00 0.02 -0.01 0.00 0.03 -0.01 -0.03 0.01 -0.01 127 6 0.01 0.00 0.01 0.00 -0.02 -0.03 0.01 0.01 0.01 128 6 0.00 -0.01 -0.02 -0.01 0.02 0.02 -0.04 0.00 -0.01 129 6 0.00 -0.02 0.03 0.01 0.00 0.00 0.00 -0.01 0.02 130 6 0.01 0.02 -0.03 -0.01 0.01 -0.01 -0.04 0.02 -0.01 131 1 0.01 0.01 0.00 -0.12 0.26 0.11 -0.17 0.24 0.08 132 1 -0.05 -0.08 0.00 -0.13 -0.26 -0.04 -0.04 -0.08 -0.05 133 1 0.12 0.03 0.25 -0.10 -0.03 -0.17 -0.04 0.02 -0.03 134 1 0.13 0.02 -0.27 -0.02 0.00 0.07 0.05 0.04 -0.12 135 1 0.09 -0.18 0.09 0.08 -0.19 0.09 0.04 -0.07 0.06 136 1 0.07 0.13 -0.03 0.12 0.23 -0.04 0.00 0.07 0.00 137 1 -0.03 0.07 0.07 0.11 -0.20 -0.17 -0.03 0.04 0.07 138 1 -0.09 -0.07 -0.16 0.09 0.10 0.18 -0.14 -0.09 -0.15 139 1 -0.13 -0.11 0.25 0.00 -0.02 0.01 -0.07 -0.08 0.11 140 1 -0.10 0.18 -0.18 -0.05 0.07 -0.07 -0.16 0.17 -0.19 141 1 -0.04 0.09 0.00 -0.11 0.27 0.04 0.06 -0.14 -0.05 142 1 0.00 -0.01 0.00 -0.14 -0.25 -0.11 0.22 0.28 0.11 143 1 0.11 -0.04 -0.24 -0.08 0.04 0.16 0.01 0.03 0.00 144 1 0.13 -0.04 0.27 -0.03 0.00 -0.07 -0.01 0.03 -0.07 145 1 0.11 0.18 -0.10 0.09 0.16 -0.09 0.01 0.01 0.02 146 1 0.05 -0.15 0.04 0.09 -0.23 0.04 0.03 0.02 0.01 147 1 -0.04 -0.07 -0.07 0.12 0.17 0.16 -0.02 -0.02 0.01 148 1 -0.09 0.09 0.17 0.08 -0.10 -0.17 0.06 -0.04 -0.05 149 1 -0.12 0.12 -0.25 0.00 0.02 -0.01 0.04 -0.08 0.09 150 1 -0.13 -0.18 0.19 -0.05 -0.06 0.06 0.20 0.18 -0.21 151 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.02 152 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 153 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 154 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 156 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 157 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.07 -0.02 0.00 158 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 159 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 -0.03 -0.06 160 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.08 0.03 -0.01 161 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.02 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.00 -0.04 0.01 0.00 0.05 -0.01 -0.03 -0.08 -0.02 164 1 0.00 -0.02 0.00 0.00 0.02 0.00 -0.02 0.14 -0.02 165 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 166 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.02 313 314 315 A A A Frequencies -- 1249.0835 1251.3335 1255.3661 Red. masses -- 2.9577 2.8486 4.1078 Frc consts -- 2.7189 2.6280 3.8142 %ModelSys -- 15.3782 7.2537 15.6629 %RealSys -- 84.6218 92.7463 84.3371 IR Inten -- 1.1625 0.5186 20.4817 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 0.00 -0.02 0.01 0.00 -0.04 -0.02 -0.02 2 6 -0.03 0.01 0.00 -0.02 -0.01 -0.01 0.01 0.02 0.00 3 6 0.05 0.00 0.01 0.02 0.01 0.01 0.02 0.04 0.04 4 6 0.06 -0.02 -0.02 0.01 0.00 0.01 0.03 -0.02 -0.03 5 6 -0.04 0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 -0.03 6 6 0.02 0.00 0.00 0.03 -0.01 0.01 0.00 0.01 0.02 7 6 -0.03 0.00 0.01 -0.04 0.01 -0.01 0.02 -0.02 0.05 8 6 -0.03 0.00 0.01 -0.04 0.01 0.00 0.07 0.03 -0.05 9 6 0.02 0.01 -0.01 0.02 -0.01 0.00 -0.04 0.02 0.00 10 6 0.00 -0.01 0.00 -0.04 0.01 0.00 -0.01 -0.01 0.01 11 6 0.01 0.00 0.00 0.05 -0.01 0.00 0.02 -0.05 0.00 12 6 0.02 0.02 0.01 0.05 0.00 0.00 0.06 0.03 0.01 13 6 -0.02 -0.01 -0.01 -0.03 0.00 0.00 -0.03 0.00 0.02 14 6 -0.03 0.01 0.02 0.03 0.00 0.00 0.00 -0.01 0.00 15 6 0.04 -0.01 -0.03 -0.04 0.00 0.00 0.01 -0.01 -0.04 16 6 0.04 0.00 0.02 -0.05 0.00 -0.02 0.04 0.00 0.03 17 6 -0.02 -0.01 0.00 0.04 0.00 0.01 -0.03 -0.01 0.00 18 6 0.02 0.01 -0.01 0.00 0.01 -0.01 -0.02 0.00 -0.01 19 6 -0.03 0.01 -0.01 0.01 -0.01 0.01 0.04 0.04 -0.03 20 6 -0.03 -0.02 0.00 0.02 -0.01 0.00 0.05 -0.03 0.01 21 6 -0.05 0.02 0.00 0.04 0.00 0.00 0.00 -0.04 0.00 22 6 0.03 0.02 0.01 0.04 -0.01 0.00 -0.05 -0.01 -0.01 23 6 -0.03 0.01 0.01 -0.01 -0.01 0.00 0.00 -0.02 -0.02 24 6 -0.03 0.00 0.00 -0.01 -0.01 -0.02 0.01 0.03 0.04 25 6 0.05 -0.01 -0.02 0.00 0.00 -0.01 -0.03 -0.01 -0.04 26 6 -0.03 0.01 -0.02 -0.05 0.01 -0.01 -0.06 0.00 0.01 27 6 0.02 0.02 -0.03 0.02 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-0.10 -0.04 0.00 158 1 -0.01 0.00 0.02 0.00 0.00 0.00 0.01 0.00 -0.01 159 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.04 -0.08 160 1 -0.04 -0.01 0.01 0.00 0.00 0.00 0.04 0.01 0.00 161 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.02 162 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 163 1 0.00 0.11 -0.03 0.00 -0.01 0.00 -0.05 -0.12 -0.01 164 1 0.00 0.02 0.00 0.00 0.00 0.00 -0.06 -0.13 -0.02 165 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.04 0.01 -0.01 166 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.04 316 317 318 A A A Frequencies -- 1255.9919 1262.4155 1264.4495 Red. masses -- 2.4399 2.6361 2.2606 Frc consts -- 2.2678 2.4753 2.1295 %ModelSys -- 14.6153 28.8285 5.8273 %RealSys -- 85.3847 71.1715 94.1727 IR Inten -- 65.9629 1.4840 0.2150 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.02 0.00 0.01 0.02 -0.02 -0.01 2 6 -0.01 -0.01 -0.01 0.02 0.00 0.01 0.01 0.02 0.01 3 6 0.01 0.02 0.02 -0.03 -0.02 -0.02 -0.01 0.00 0.00 4 6 0.01 -0.01 -0.01 -0.04 0.02 0.02 0.00 -0.01 -0.02 5 6 -0.01 0.00 0.01 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-0.02 -0.03 -0.01 0.00 -0.01 154 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.00 0.00 0.00 155 6 -0.01 0.00 0.00 -0.03 -0.01 0.01 -0.01 0.00 0.00 156 6 0.01 0.00 0.00 0.01 0.00 -0.01 0.01 0.00 0.00 157 1 -0.08 -0.03 0.00 -0.27 -0.10 -0.01 -0.08 -0.03 0.00 158 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 159 1 -0.05 -0.03 -0.06 -0.15 -0.09 -0.18 -0.03 -0.02 -0.04 160 1 0.03 0.01 0.00 0.10 0.04 -0.01 0.04 0.01 -0.01 161 6 -0.01 0.00 -0.01 -0.05 -0.01 -0.04 -0.01 0.00 -0.01 162 6 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 -0.01 0.00 -0.01 163 1 -0.03 -0.08 0.00 -0.09 -0.10 -0.06 -0.02 -0.02 -0.02 164 1 -0.05 -0.08 -0.01 -0.16 -0.13 -0.04 -0.04 -0.01 -0.01 165 1 0.03 0.01 -0.01 0.10 0.03 -0.03 0.03 0.01 -0.01 166 1 -0.02 -0.01 0.03 -0.07 -0.03 0.11 -0.02 0.00 0.03 319 321 322 A A A Frequencies -- 1266.9660 1269.9525 1276.1809 Red. masses -- 4.4287 4.8839 3.1007 Frc consts -- 4.1885 4.6408 2.9753 %ModelSys -- 5.7902 6.8907 24.7065 %RealSys -- 94.2098 93.1093 75.2935 IR Inten -- 0.7552 2.4144 4.1623 Atom 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6 -0.02 -0.01 0.02 0.02 0.00 -0.01 -0.01 -0.01 0.03 58 6 -0.02 0.03 -0.02 0.00 -0.01 0.00 0.01 0.01 -0.01 59 6 -0.03 0.03 -0.02 0.01 0.00 0.00 0.00 0.03 -0.01 60 6 -0.03 -0.03 0.00 -0.01 -0.01 0.00 -0.02 -0.03 0.01 61 6 0.03 -0.01 0.00 0.05 0.00 0.00 0.00 0.00 0.00 62 6 0.07 0.01 0.00 0.02 0.00 0.00 0.00 0.03 0.01 63 6 0.00 -0.02 -0.01 -0.03 -0.03 -0.02 -0.02 0.02 0.02 64 6 0.03 -0.01 0.00 -0.02 0.03 0.04 -0.02 -0.01 -0.01 65 6 -0.04 0.01 0.01 0.05 -0.01 0.00 0.00 0.00 -0.09 66 6 -0.03 0.00 0.00 0.03 0.00 0.00 -0.01 -0.03 0.11 67 6 0.02 0.00 0.01 -0.01 0.01 -0.02 -0.04 -0.01 0.01 68 6 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.04 -0.04 69 6 -0.06 -0.01 0.00 -0.02 0.00 0.00 0.00 0.01 0.00 70 6 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 -0.04 0.01 71 6 0.01 -0.02 0.00 0.01 -0.01 0.00 -0.01 -0.02 -0.01 72 6 -0.01 0.00 0.00 0.02 0.02 0.01 0.00 0.04 0.02 73 6 0.00 0.00 0.00 -0.05 0.00 0.00 0.00 0.01 0.02 74 6 0.00 0.01 0.01 -0.06 0.00 0.00 0.00 -0.01 -0.01 75 6 0.00 0.00 0.00 0.02 -0.01 -0.02 0.01 0.00 -0.03 76 6 -0.02 0.01 -0.01 0.01 0.00 0.00 0.03 0.00 0.04 77 6 0.05 -0.01 0.01 -0.02 0.00 0.00 0.00 -0.01 0.01 78 6 0.03 -0.01 0.00 -0.02 0.00 0.00 0.00 0.02 -0.03 79 6 -0.01 -0.02 0.02 0.01 0.01 0.00 0.00 0.02 -0.01 80 6 -0.01 0.03 0.00 -0.01 0.02 0.00 0.02 -0.03 0.01 81 6 -0.03 0.05 0.00 -0.03 0.03 0.00 0.01 -0.04 0.00 82 6 -0.06 -0.02 -0.01 -0.01 -0.04 -0.02 -0.01 0.00 -0.01 83 6 -0.01 0.01 0.01 0.06 -0.02 -0.02 0.02 0.00 0.00 84 6 0.01 0.01 0.01 0.06 0.01 0.01 0.03 0.01 0.03 85 6 0.00 -0.01 -0.03 -0.04 0.02 0.04 0.02 0.00 0.00 86 6 0.01 -0.01 0.01 -0.02 0.01 -0.04 -0.02 0.01 -0.01 87 6 -0.04 -0.01 0.02 0.01 0.00 0.00 0.03 0.00 0.00 88 6 -0.03 0.01 -0.01 0.02 -0.01 0.01 0.03 -0.03 0.02 89 6 0.04 0.03 -0.02 0.01 0.00 0.00 0.01 0.03 -0.01 90 6 0.04 -0.05 0.01 0.00 0.00 0.00 0.00 -0.03 0.01 91 6 -0.01 0.00 0.00 -0.05 -0.03 0.00 0.02 -0.01 0.00 92 6 -0.02 0.03 0.01 -0.04 0.01 0.00 0.00 0.00 0.00 93 6 0.01 0.00 0.00 0.04 0.03 0.03 0.00 0.01 0.02 94 6 0.00 -0.01 -0.02 0.04 -0.02 -0.03 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6 0.01 -0.01 -0.01 -0.01 -0.04 -0.03 -0.02 -0.01 -0.01 114 6 -0.02 0.01 0.01 -0.01 0.02 0.05 0.00 0.02 0.05 115 6 -0.02 -0.01 -0.05 0.05 0.01 0.09 0.04 0.00 0.05 116 6 -0.02 0.00 0.04 0.04 0.01 -0.11 0.04 0.01 -0.07 117 6 0.03 -0.02 0.04 0.01 0.00 -0.02 -0.01 0.00 -0.01 118 6 -0.01 0.05 -0.04 -0.01 -0.02 0.02 0.01 -0.03 0.02 119 6 -0.06 0.11 -0.05 0.01 0.02 -0.02 0.04 -0.04 0.01 120 6 -0.07 -0.11 0.02 -0.01 -0.01 0.00 0.01 0.03 -0.01 121 6 0.01 0.00 -0.01 0.02 -0.01 -0.01 0.00 0.01 0.01 122 6 0.01 0.01 0.00 0.03 0.00 -0.01 -0.01 -0.02 0.00 123 6 -0.02 0.00 0.00 0.03 0.01 0.00 0.02 0.00 0.02 124 6 0.00 -0.01 0.00 0.03 0.01 0.01 0.00 0.00 -0.02 125 6 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.01 -0.02 0.01 126 6 -0.01 0.01 -0.02 -0.01 -0.01 0.00 0.01 0.02 -0.01 127 6 0.01 0.00 0.00 -0.03 0.01 -0.01 -0.01 0.00 -0.02 128 6 -0.01 0.01 0.01 -0.02 0.01 -0.01 -0.02 0.01 0.00 129 6 0.02 -0.01 0.00 0.00 0.00 0.01 -0.02 0.01 0.00 130 6 0.03 -0.01 -0.01 -0.03 0.00 0.01 -0.03 0.00 0.01 131 1 -0.14 0.29 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-0.09 -0.12 0.12 -0.18 0.04 -0.04 0.00 150 1 0.10 0.04 -0.11 0.03 0.08 -0.07 0.02 -0.05 0.01 151 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.03 -0.03 -0.05 152 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.05 -0.02 -0.05 153 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.02 154 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 156 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 157 1 -0.02 -0.01 0.00 0.04 0.01 0.00 0.22 0.08 0.01 158 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 159 1 0.00 0.00 0.00 0.01 0.01 0.01 0.06 0.04 0.08 160 1 0.02 0.01 0.00 -0.02 -0.01 0.00 -0.12 -0.05 0.02 161 6 0.00 0.00 0.00 0.00 0.00 0.01 0.03 0.03 0.03 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.02 163 1 0.00 -0.05 0.02 0.01 0.05 0.00 0.02 -0.03 0.04 164 1 0.00 -0.02 0.00 0.02 0.02 0.01 0.12 -0.05 0.04 165 1 0.01 0.00 0.00 -0.02 0.00 0.01 -0.08 -0.03 0.03 166 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.05 0.02 -0.08 323 324 325 A A A Frequencies -- 1283.8045 1284.0229 1284.8667 Red. masses -- 5.1088 5.6478 4.6591 Frc consts -- 4.9610 5.4862 4.5318 %ModelSys -- 6.2682 4.7930 17.9615 %RealSys -- 93.7318 95.2070 82.0385 IR Inten -- 15.6824 15.8388 3.1455 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 0.00 0.03 0.00 0.02 -0.01 0.00 -0.01 2 6 0.02 0.00 0.00 0.04 -0.01 0.01 0.01 0.00 0.00 3 6 0.01 0.06 0.06 -0.07 -0.07 -0.08 -0.02 0.02 0.02 4 6 0.04 -0.04 -0.06 -0.02 0.05 0.09 0.04 -0.04 -0.07 5 6 -0.03 0.02 -0.01 -0.01 0.00 -0.01 0.00 0.00 -0.01 6 6 -0.02 0.02 0.01 0.03 0.00 -0.01 -0.02 0.01 0.00 7 6 0.06 -0.06 0.12 0.00 -0.03 0.06 -0.01 0.00 -0.01 8 6 0.04 0.09 -0.10 0.05 0.04 -0.04 0.00 0.02 -0.02 9 6 0.00 0.01 0.01 -0.04 0.01 0.01 0.02 0.00 0.00 10 6 -0.04 -0.01 0.01 -0.03 0.01 0.01 -0.02 0.00 0.00 11 6 0.02 -0.01 0.00 0.05 -0.13 -0.02 0.00 0.03 0.00 12 6 -0.03 0.02 0.01 0.08 0.13 0.06 0.03 0.02 0.01 13 6 0.04 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 14 6 0.00 0.00 -0.01 -0.05 -0.01 0.01 0.00 0.01 0.00 15 6 -0.04 0.02 0.11 0.03 0.00 0.01 -0.04 0.01 0.07 16 6 -0.06 0.01 -0.10 -0.01 -0.01 0.03 0.00 0.00 -0.03 17 6 0.03 0.01 0.01 0.03 0.01 -0.01 -0.01 0.00 0.00 18 6 0.04 0.01 0.01 -0.03 0.00 0.01 -0.03 0.00 0.00 19 6 -0.06 -0.05 0.03 -0.01 -0.10 0.06 0.06 0.04 -0.02 20 6 -0.01 0.07 -0.01 -0.05 0.11 -0.03 0.03 -0.04 0.01 21 6 0.01 -0.02 -0.01 0.00 0.08 0.00 -0.02 -0.01 0.00 22 6 0.00 0.01 0.00 -0.01 -0.06 -0.03 -0.04 0.04 0.02 23 6 -0.02 -0.01 -0.01 0.04 0.00 0.01 0.03 -0.04 -0.03 24 6 -0.01 0.01 0.01 0.04 -0.02 -0.03 -0.02 0.00 -0.01 25 6 -0.01 -0.02 -0.08 0.01 0.01 0.02 0.01 0.01 0.01 26 6 -0.01 -0.01 0.07 0.00 0.00 -0.02 0.00 -0.01 0.05 27 6 -0.03 0.02 -0.02 -0.02 0.02 -0.04 0.02 0.02 -0.05 28 6 -0.03 -0.01 0.02 -0.01 -0.01 0.02 0.00 0.04 -0.03 29 6 -0.01 0.05 -0.03 -0.01 0.03 -0.02 -0.03 -0.04 0.03 30 6 -0.01 -0.07 0.01 -0.01 -0.06 0.00 0.00 -0.05 0.00 31 6 0.02 -0.01 0.00 -0.03 0.08 0.01 0.01 0.04 0.00 32 6 0.01 0.02 0.01 -0.06 -0.04 -0.01 -0.03 0.04 0.02 33 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 -0.05 -0.04 34 6 0.00 -0.01 -0.01 0.00 -0.01 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0.03 0.00 0.00 91 6 -0.01 -0.01 0.00 0.03 0.04 0.01 -0.02 -0.07 -0.01 92 6 0.00 0.02 0.01 0.02 -0.06 -0.02 -0.06 0.01 -0.01 93 6 0.00 0.01 0.01 -0.04 -0.01 -0.02 0.00 0.03 0.02 94 6 0.04 -0.01 -0.02 0.01 0.03 0.05 0.03 0.02 0.04 95 6 -0.05 0.00 -0.05 0.02 0.00 0.01 0.01 -0.01 -0.05 96 6 -0.04 0.00 0.06 0.02 0.00 -0.02 -0.02 0.01 -0.02 97 6 0.03 -0.02 0.03 -0.02 -0.01 0.02 0.01 0.00 0.02 98 6 0.03 0.02 -0.02 0.02 -0.01 0.00 -0.05 -0.06 0.06 99 6 -0.02 0.04 -0.02 -0.04 0.05 -0.02 -0.01 0.05 -0.04 100 6 -0.03 -0.04 0.01 -0.03 -0.02 0.01 0.00 0.07 0.00 101 6 -0.01 -0.03 -0.01 -0.01 0.07 0.01 -0.02 -0.02 0.00 102 6 0.01 0.01 0.00 -0.03 -0.06 -0.04 -0.04 0.00 0.00 103 6 0.00 0.07 0.06 0.04 -0.08 -0.08 -0.06 0.03 0.03 104 6 -0.05 -0.04 -0.06 0.05 0.06 0.12 0.02 0.00 0.00 105 6 0.01 -0.02 -0.08 0.00 0.00 0.02 0.02 -0.01 -0.02 106 6 0.01 -0.01 0.08 0.00 0.01 -0.05 -0.01 0.01 -0.02 107 6 -0.06 -0.06 0.12 -0.01 -0.02 0.05 -0.02 0.01 -0.02 108 6 -0.04 0.10 -0.10 -0.04 0.02 -0.02 0.02 -0.03 0.03 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0.01 -0.01 0.01 -0.01 0.01 0.00 128 6 0.00 0.00 -0.01 0.04 -0.01 0.00 -0.02 0.00 -0.01 129 6 -0.03 0.01 0.01 -0.03 0.01 -0.01 0.01 -0.01 0.01 130 6 -0.03 0.01 0.01 0.00 0.01 0.00 -0.03 0.00 0.00 131 1 0.02 -0.07 -0.02 0.01 -0.08 -0.10 0.10 -0.11 -0.04 132 1 -0.11 -0.23 -0.04 -0.02 0.07 -0.04 0.02 -0.02 0.02 133 1 -0.04 -0.08 -0.16 -0.09 0.00 -0.17 -0.04 -0.01 -0.04 134 1 0.02 -0.06 0.04 0.11 0.04 -0.27 0.04 0.01 -0.06 135 1 0.03 -0.04 -0.03 0.01 0.06 -0.07 -0.02 0.04 0.01 136 1 -0.08 -0.24 0.01 0.09 0.10 -0.06 -0.03 0.00 0.02 137 1 -0.04 -0.02 -0.01 0.03 0.01 -0.04 -0.19 0.27 0.26 138 1 -0.15 -0.14 -0.20 0.03 0.01 -0.05 0.04 0.04 0.10 139 1 -0.11 -0.08 0.10 0.06 0.07 -0.17 -0.09 -0.07 0.16 140 1 -0.06 0.00 -0.05 -0.09 0.11 -0.14 -0.15 0.18 -0.15 141 1 0.08 -0.23 -0.03 0.03 0.07 -0.05 -0.01 0.00 0.01 142 1 -0.03 -0.07 -0.02 0.04 -0.02 -0.06 0.08 0.10 0.07 143 1 0.04 -0.08 -0.17 0.06 -0.01 -0.14 -0.07 0.01 0.11 144 1 -0.03 -0.05 0.02 -0.08 0.03 -0.20 0.06 -0.03 0.16 145 1 -0.02 -0.03 -0.03 -0.03 0.02 -0.06 -0.02 -0.06 0.02 146 1 0.06 -0.25 0.02 -0.08 0.07 -0.06 0.02 -0.07 0.02 147 1 0.04 -0.01 0.01 -0.16 -0.15 -0.20 -0.14 -0.20 -0.17 148 1 0.13 -0.15 -0.20 0.01 -0.04 -0.12 0.06 -0.06 -0.08 149 1 0.10 -0.09 0.09 -0.10 0.11 -0.25 -0.04 0.03 -0.04 150 1 0.08 0.01 -0.07 -0.03 -0.04 -0.01 -0.20 -0.19 0.21 151 6 0.01 0.01 0.03 -0.01 -0.01 -0.02 0.02 0.01 -0.01 152 6 0.02 0.01 0.03 -0.02 -0.01 -0.02 0.01 0.01 0.01 153 6 -0.01 -0.01 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 154 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 6 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.01 156 6 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 157 1 -0.13 -0.05 0.00 0.10 0.04 0.00 -0.01 -0.01 0.00 158 1 0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 0.00 0.02 159 1 -0.02 -0.02 -0.03 0.02 0.01 0.02 -0.02 -0.02 -0.03 160 1 0.08 0.03 -0.02 -0.06 -0.02 0.01 -0.03 -0.01 0.01 161 6 -0.01 -0.01 -0.02 0.01 0.01 0.01 -0.02 -0.01 0.00 162 6 -0.01 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.00 163 1 0.00 0.03 -0.01 0.00 0.00 0.00 -0.01 0.11 -0.05 164 1 -0.07 -0.02 -0.02 0.05 0.03 0.01 -0.02 0.04 0.00 165 1 0.06 0.02 -0.02 -0.04 -0.01 0.02 0.00 0.00 0.00 166 1 -0.02 0.00 0.04 0.02 0.01 -0.03 -0.01 0.00 0.02 326 327 328 A A A Frequencies -- 1293.1592 1299.5669 1300.3897 Red. masses -- 5.1556 3.2687 3.4918 Frc consts -- 5.0796 3.2525 3.4789 %ModelSys -- 14.7113 5.5708 11.8305 %RealSys -- 85.2887 94.4292 88.1695 IR Inten -- 0.0895 0.5789 1.0031 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 2 6 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 3 6 -0.04 0.02 0.01 -0.04 -0.04 -0.05 0.00 0.00 0.00 4 6 0.01 -0.01 0.00 -0.01 0.02 0.03 -0.06 0.02 0.04 5 6 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.03 -0.01 0.00 6 6 0.01 0.00 0.01 -0.02 0.00 0.00 0.03 -0.01 0.00 7 6 0.00 -0.01 0.03 0.06 -0.03 0.05 -0.03 0.00 0.01 8 6 -0.02 -0.01 0.01 -0.01 0.02 -0.02 0.04 0.03 -0.04 9 6 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 10 6 0.00 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 11 6 0.02 -0.03 0.00 -0.03 0.02 0.00 -0.03 0.07 0.01 12 6 0.04 0.02 0.01 0.03 0.01 0.01 0.02 -0.03 -0.01 13 6 -0.02 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 0.00 14 6 0.00 0.00 0.00 -0.01 -0.01 -0.01 -0.03 0.00 0.01 15 6 0.00 0.00 0.02 0.01 0.00 0.00 0.08 -0.01 -0.05 16 6 -0.01 0.01 -0.05 -0.06 0.01 -0.05 0.02 0.00 0.02 17 6 -0.03 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 -0.01 18 6 -0.01 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 19 6 0.08 0.06 -0.03 0.00 0.03 -0.01 0.01 0.00 0.00 20 6 -0.01 0.01 0.00 0.04 -0.07 0.02 0.01 0.00 0.00 21 6 -0.02 -0.08 0.00 0.03 -0.01 0.00 0.02 0.00 0.00 22 6 -0.06 -0.02 -0.03 -0.02 0.01 0.00 0.02 -0.03 -0.01 23 6 0.04 0.05 0.04 0.02 0.01 0.01 0.02 -0.02 -0.02 24 6 0.03 0.03 0.08 0.00 -0.01 -0.01 0.06 -0.01 -0.02 25 6 0.03 -0.02 -0.05 0.00 0.01 0.03 -0.04 0.00 -0.03 26 6 -0.01 0.01 -0.03 0.05 -0.01 -0.01 -0.02 0.00 0.04 27 6 0.00 -0.01 0.04 -0.05 0.02 -0.04 0.02 0.00 0.01 28 6 0.02 -0.04 0.03 0.00 0.01 0.00 -0.02 -0.01 0.02 29 6 -0.01 0.03 -0.02 -0.03 0.02 -0.01 0.03 -0.03 0.01 30 6 -0.01 0.01 0.00 -0.04 -0.01 0.01 -0.02 0.01 0.00 31 6 -0.03 -0.04 0.01 0.03 -0.03 0.00 0.01 0.01 0.00 32 6 -0.03 -0.07 -0.04 -0.02 -0.02 -0.01 -0.01 -0.02 -0.01 33 6 0.03 0.01 -0.01 0.04 -0.01 -0.01 0.00 -0.05 -0.05 34 6 -0.02 0.03 0.06 0.04 0.01 0.02 0.04 0.03 0.04 35 6 -0.02 -0.02 -0.04 0.00 0.01 0.01 -0.06 0.01 0.06 36 6 0.01 0.02 -0.07 0.05 -0.01 0.04 -0.02 0.00 -0.03 37 6 0.01 0.01 0.01 -0.05 -0.02 0.02 -0.02 0.01 0.00 38 6 0.03 -0.05 0.05 -0.01 0.03 -0.04 -0.02 -0.02 0.02 39 6 -0.05 0.02 -0.02 0.00 0.01 0.00 0.00 -0.01 0.00 40 6 0.03 0.05 0.00 -0.03 0.01 0.00 -0.01 0.04 -0.01 41 6 0.02 -0.03 0.01 -0.03 0.00 0.00 -0.03 0.03 0.00 42 6 0.03 -0.05 -0.02 0.02 0.00 0.00 -0.05 0.02 0.02 43 6 -0.01 0.01 0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 44 6 -0.05 -0.01 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 45 6 -0.05 -0.02 -0.05 0.00 -0.01 -0.03 0.00 0.01 0.06 46 6 -0.01 0.02 -0.07 -0.04 0.00 0.02 0.01 0.01 -0.06 47 6 -0.01 -0.02 0.05 0.01 -0.02 0.03 -0.01 0.02 -0.02 48 6 -0.02 -0.06 0.05 0.00 -0.01 0.00 0.00 -0.03 0.03 49 6 0.03 0.05 -0.04 0.05 -0.02 0.01 -0.04 0.01 -0.01 50 6 0.02 0.09 -0.01 0.04 -0.01 0.00 0.03 0.03 0.00 51 6 0.01 -0.06 0.00 0.00 0.03 0.00 -0.01 -0.04 0.00 52 6 0.00 -0.03 -0.02 0.00 0.04 0.03 0.00 0.01 0.00 53 6 0.00 0.06 0.05 -0.05 0.01 0.01 0.01 0.03 0.02 54 6 0.02 0.01 0.04 -0.05 -0.01 -0.03 -0.01 -0.01 -0.01 55 6 0.01 -0.02 -0.07 -0.01 -0.01 -0.01 0.01 -0.01 -0.05 56 6 -0.01 0.01 0.01 -0.01 0.01 -0.03 0.01 0.00 0.03 57 6 0.02 -0.03 0.07 0.04 0.01 -0.02 0.06 0.00 -0.02 58 6 -0.04 -0.02 0.01 0.01 -0.02 0.02 0.03 0.01 -0.01 59 6 0.02 0.04 -0.03 0.00 -0.02 0.01 0.00 -0.03 0.02 60 6 -0.01 0.03 0.00 0.01 0.01 0.00 -0.02 -0.05 0.00 61 6 -0.04 0.00 0.00 0.04 0.00 0.00 0.06 0.00 0.00 62 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.09 0.00 0.00 63 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 -0.03 0.00 0.01 64 6 -0.04 0.01 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 65 6 0.11 -0.01 0.01 -0.01 0.00 0.00 0.03 0.00 0.00 66 6 0.05 0.00 -0.01 0.04 0.00 0.00 -0.01 0.00 0.00 67 6 0.00 0.02 -0.05 0.02 0.01 -0.03 -0.01 -0.02 0.03 68 6 -0.01 0.05 -0.04 0.01 0.00 0.00 0.00 0.03 -0.03 69 6 -0.04 0.00 0.00 -0.05 0.00 0.00 0.04 0.00 0.00 70 6 0.00 0.00 0.00 -0.06 0.00 0.00 -0.02 0.00 0.00 71 6 0.02 0.05 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 72 6 0.00 0.03 0.02 0.00 -0.04 -0.02 0.00 -0.01 0.00 73 6 -0.02 0.00 0.00 0.07 0.00 0.00 -0.01 0.00 0.00 74 6 -0.01 0.00 0.00 0.06 0.00 0.00 0.02 0.00 0.00 75 6 0.01 0.01 0.06 -0.01 0.01 0.01 0.01 0.01 0.05 76 6 -0.01 -0.01 0.00 -0.01 0.00 0.03 0.01 0.00 -0.02 77 6 -0.03 0.00 0.00 -0.05 0.00 0.00 -0.06 0.00 0.00 78 6 0.07 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 79 6 0.01 -0.04 0.03 0.00 0.02 -0.01 0.00 0.03 -0.02 80 6 -0.01 -0.04 0.00 0.01 -0.01 0.00 -0.01 0.05 0.00 81 6 0.02 0.03 -0.01 -0.03 0.01 0.00 -0.03 -0.02 0.00 82 6 0.03 0.05 0.03 0.02 0.00 0.00 -0.06 -0.01 -0.01 83 6 0.04 -0.06 -0.04 0.02 -0.02 -0.01 0.02 0.02 0.01 84 6 0.03 -0.04 -0.08 0.01 0.01 0.01 0.06 0.01 0.02 85 6 -0.06 0.03 0.04 0.00 0.01 0.03 0.00 -0.01 -0.06 86 6 -0.02 -0.02 0.08 -0.04 0.00 -0.02 0.01 -0.01 0.07 87 6 0.00 0.02 -0.05 -0.05 -0.01 0.04 0.02 0.00 -0.01 88 6 0.03 0.04 -0.03 0.00 -0.01 0.00 -0.02 0.02 -0.01 89 6 0.02 -0.06 0.04 0.05 0.01 -0.01 -0.04 -0.01 0.01 90 6 0.01 -0.09 0.00 0.05 0.00 0.00 0.03 -0.03 0.00 91 6 -0.03 0.05 -0.01 0.03 0.03 0.00 0.01 0.00 0.00 92 6 -0.02 0.07 0.04 -0.02 0.02 0.01 -0.01 0.02 0.01 93 6 -0.01 -0.06 -0.05 -0.05 0.00 -0.01 0.01 -0.03 -0.02 94 6 0.02 -0.01 -0.05 -0.05 0.02 0.03 -0.01 0.01 0.01 95 6 -0.02 0.02 0.05 0.00 -0.01 -0.01 -0.06 0.00 -0.06 96 6 0.01 -0.02 0.07 0.05 0.00 -0.05 -0.02 0.00 0.03 97 6 0.02 0.02 -0.07 0.04 -0.01 0.02 0.05 -0.01 0.02 98 6 -0.04 0.03 -0.02 0.01 0.02 -0.02 0.03 -0.01 0.01 99 6 -0.05 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 100 6 0.02 -0.05 0.00 -0.03 -0.01 0.00 -0.01 -0.03 0.01 101 6 -0.01 0.08 0.00 0.03 0.00 0.00 0.02 0.00 0.00 102 6 -0.06 0.03 0.03 -0.02 -0.01 0.00 0.03 0.02 0.01 103 6 -0.04 -0.01 -0.01 -0.04 0.05 0.05 0.00 0.00 0.00 104 6 0.01 0.00 0.00 -0.01 -0.02 -0.03 -0.07 -0.02 -0.04 105 6 0.04 0.01 0.05 0.00 -0.01 -0.03 -0.04 0.00 0.03 106 6 -0.01 -0.01 0.03 0.05 0.00 0.01 -0.02 0.00 -0.04 107 6 -0.01 0.00 -0.02 0.07 0.03 -0.05 -0.04 0.01 -0.01 108 6 -0.02 0.02 -0.02 -0.01 -0.02 0.02 0.04 -0.03 0.04 109 6 -0.01 -0.03 0.02 -0.03 -0.02 0.01 0.04 0.02 -0.01 110 6 -0.02 -0.02 0.00 -0.04 0.02 -0.01 -0.03 0.00 0.00 111 6 0.03 0.04 0.00 -0.03 -0.02 0.00 -0.03 -0.06 -0.01 112 6 0.04 -0.03 0.00 0.03 -0.02 -0.01 0.02 0.03 0.01 113 6 0.03 -0.02 0.00 0.04 0.00 0.01 0.01 0.05 0.05 114 6 -0.02 -0.03 -0.06 0.04 -0.01 -0.02 0.04 -0.03 -0.03 115 6 0.01 0.00 -0.01 0.01 0.00 0.00 0.08 0.00 0.05 116 6 -0.01 -0.01 0.05 -0.06 0.00 0.05 0.02 0.00 -0.02 117 6 0.01 0.00 -0.02 -0.05 0.02 -0.02 -0.02 0.00 0.00 118 6 0.04 0.05 -0.05 -0.01 -0.03 0.04 -0.02 0.02 -0.02 119 6 0.06 -0.07 0.03 -0.01 -0.03 0.01 0.01 0.00 0.00 120 6 -0.02 -0.01 0.00 0.05 0.06 -0.02 0.01 0.00 0.00 121 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 122 6 0.04 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 123 6 -0.02 0.00 0.01 -0.01 0.00 0.00 0.03 0.00 0.00 124 6 0.01 0.00 -0.01 -0.02 0.00 0.00 0.03 0.00 0.00 125 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 126 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 127 6 -0.03 0.01 0.00 -0.02 0.00 -0.01 -0.02 0.00 0.00 128 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.03 0.00 -0.01 129 6 -0.02 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.01 130 6 -0.01 0.00 0.01 0.02 0.00 0.00 0.00 0.00 0.00 131 1 0.09 -0.10 -0.06 0.11 -0.21 -0.11 -0.03 0.03 0.02 132 1 0.10 0.15 0.03 -0.13 -0.20 -0.02 -0.04 -0.05 0.00 133 1 -0.01 0.00 0.04 0.03 0.02 0.08 0.17 0.03 0.24 134 1 0.02 0.01 -0.03 -0.17 -0.03 0.26 0.08 0.00 -0.09 135 1 0.06 -0.11 0.07 0.03 -0.03 0.02 -0.12 0.21 -0.12 136 1 -0.05 -0.09 0.02 0.11 0.15 -0.02 0.10 0.16 -0.03 137 1 -0.11 0.13 0.11 -0.07 0.08 0.06 -0.05 0.04 0.04 138 1 -0.03 -0.03 -0.03 -0.04 -0.01 -0.03 -0.22 -0.15 -0.29 139 1 0.03 0.04 -0.09 0.19 0.10 -0.26 -0.04 -0.03 0.06 140 1 -0.19 0.24 -0.25 0.03 0.00 0.01 -0.02 0.02 -0.03 141 1 0.07 -0.14 -0.02 -0.11 0.23 0.02 -0.04 0.06 0.00 142 1 0.08 0.07 0.05 0.13 0.19 0.10 -0.04 -0.04 -0.03 143 1 -0.01 0.00 -0.04 0.02 -0.02 -0.07 0.16 -0.05 -0.23 144 1 0.00 -0.01 -0.01 -0.17 0.05 -0.27 0.07 0.00 0.08 145 1 0.06 0.08 -0.06 0.03 0.02 -0.01 -0.15 -0.21 0.13 146 1 -0.04 0.08 -0.02 0.09 -0.15 0.02 0.08 -0.16 0.03 147 1 -0.13 -0.13 -0.12 -0.08 -0.07 -0.06 -0.07 -0.04 -0.05 148 1 -0.02 0.03 0.03 -0.04 0.02 0.03 -0.21 0.17 0.30 149 1 0.02 -0.04 0.07 0.17 -0.12 0.25 -0.04 0.04 -0.07 150 1 -0.24 -0.25 0.28 0.02 0.00 0.00 -0.03 -0.03 0.04 151 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 152 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 158 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 159 1 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 160 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.00 0.00 161 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 -0.01 0.06 -0.03 0.00 0.00 0.00 0.00 0.01 0.00 164 1 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 165 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 329 330 331 A A A Frequencies -- 1302.0542 1302.5817 1306.4405 Red. masses -- 3.7878 4.2719 4.2305 Frc consts -- 3.7835 4.2706 4.2542 %ModelSys -- 9.3966 24.9409 4.9984 %RealSys -- 90.6034 75.0591 95.0016 IR Inten -- 0.0972 2.5428 40.2828 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 0.00 -0.02 0.01 0.00 0.00 -0.02 -0.01 2 6 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 0.02 0.00 3 6 -0.05 0.00 0.00 0.02 0.00 0.00 0.00 0.04 0.04 4 6 0.02 -0.02 -0.03 0.01 0.00 0.00 -0.03 -0.02 -0.04 5 6 0.00 0.00 -0.01 0.00 0.01 0.01 0.01 0.00 -0.02 6 6 -0.01 0.01 -0.01 -0.03 0.01 -0.01 0.01 0.00 0.02 7 6 0.01 0.00 0.00 0.07 -0.02 0.02 -0.02 -0.02 0.04 8 6 0.08 0.03 -0.03 0.00 0.02 -0.02 -0.01 0.04 -0.04 9 6 -0.03 0.01 0.01 0.02 -0.01 0.00 0.00 0.02 0.00 10 6 -0.04 0.00 0.01 -0.01 0.00 0.00 0.00 -0.02 0.01 11 6 0.07 -0.02 0.00 -0.01 0.07 0.01 -0.02 -0.04 -0.01 12 6 0.01 -0.01 0.00 -0.02 -0.03 -0.01 0.01 0.05 0.02 13 6 -0.01 -0.01 0.00 0.03 0.00 -0.01 -0.01 0.01 0.02 14 6 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 -0.01 -0.01 15 6 0.03 0.00 -0.01 0.00 0.01 0.07 0.01 -0.01 -0.06 16 6 -0.03 0.00 -0.02 0.04 0.00 -0.03 0.01 -0.01 0.07 17 6 0.01 0.00 0.00 -0.02 0.00 -0.01 -0.01 -0.01 0.01 18 6 0.02 0.01 0.00 -0.02 -0.01 0.01 -0.01 0.01 -0.02 19 6 -0.04 -0.01 0.00 0.04 0.00 0.00 0.01 0.05 -0.02 20 6 -0.05 0.02 0.00 0.03 0.01 0.00 -0.01 -0.04 0.01 21 6 -0.01 -0.03 -0.01 -0.01 0.04 0.01 0.00 -0.07 -0.01 22 6 -0.02 0.05 0.02 -0.01 -0.05 -0.01 0.02 0.06 0.02 23 6 0.04 0.00 0.00 -0.01 -0.02 -0.03 0.01 0.02 0.03 24 6 0.00 0.00 -0.01 0.01 0.02 0.01 0.03 -0.03 -0.03 25 6 0.01 0.01 0.03 -0.04 0.01 0.04 -0.01 -0.01 -0.08 26 6 -0.02 -0.01 0.02 0.02 -0.01 -0.01 0.00 0.00 0.08 27 6 -0.02 0.02 -0.03 -0.02 0.03 -0.05 0.02 -0.03 0.03 28 6 -0.06 -0.02 0.03 -0.01 0.01 0.00 0.02 0.02 -0.04 29 6 0.02 -0.06 0.02 -0.04 -0.03 0.02 0.01 0.06 -0.02 30 6 0.02 0.05 -0.02 0.00 0.00 0.00 0.00 -0.08 0.02 31 6 -0.04 0.05 0.01 0.04 0.05 0.01 0.02 -0.02 -0.01 32 6 -0.02 -0.02 0.00 0.02 0.00 0.01 0.01 0.03 0.01 33 6 -0.02 0.00 -0.01 -0.02 -0.08 -0.07 0.01 0.03 0.04 34 6 0.01 0.02 0.04 0.01 0.02 0.03 0.00 -0.04 -0.06 35 6 -0.01 0.00 0.00 -0.01 0.01 0.05 0.00 0.01 -0.01 36 6 0.02 0.00 0.01 -0.03 0.00 -0.02 -0.01 0.00 0.02 37 6 -0.01 -0.02 0.04 0.01 0.05 -0.08 0.00 -0.03 0.05 38 6 0.00 0.01 -0.02 0.01 -0.04 0.06 0.01 0.03 -0.04 39 6 0.04 0.02 -0.01 -0.04 -0.06 0.03 0.01 0.02 0.00 40 6 0.05 -0.04 0.01 -0.02 0.03 -0.02 0.00 -0.03 0.01 41 6 -0.03 0.03 0.01 0.04 0.05 0.00 -0.02 -0.03 -0.01 42 6 -0.01 -0.04 -0.02 0.05 0.00 0.01 -0.03 0.05 0.02 43 6 -0.02 0.01 0.00 -0.04 -0.02 -0.01 0.01 0.01 0.01 44 6 -0.02 0.02 0.03 -0.08 -0.03 -0.03 0.00 -0.01 -0.02 45 6 -0.01 -0.01 -0.04 0.08 0.00 -0.01 -0.02 -0.01 -0.05 46 6 0.05 0.00 -0.01 0.01 -0.01 0.03 -0.03 0.00 0.05 47 6 -0.01 -0.03 0.05 -0.07 0.01 -0.01 0.00 -0.01 0.02 48 6 0.02 0.02 -0.03 0.00 -0.03 0.03 0.00 0.02 -0.02 49 6 0.02 0.04 -0.02 0.05 -0.06 0.03 -0.03 0.05 -0.02 50 6 0.01 -0.05 0.01 -0.01 0.02 -0.01 -0.02 -0.04 0.01 51 6 0.00 -0.05 -0.01 -0.06 0.00 0.00 0.00 -0.05 -0.01 52 6 0.01 0.06 0.03 -0.01 -0.01 -0.01 0.01 0.04 0.02 53 6 0.04 -0.02 -0.01 0.01 -0.01 -0.01 -0.02 0.05 0.05 54 6 -0.01 -0.02 -0.04 0.01 0.01 0.02 -0.01 -0.03 -0.05 55 6 0.00 0.01 0.05 0.00 0.00 -0.01 0.01 -0.01 -0.06 56 6 -0.01 -0.01 0.02 0.01 0.00 0.01 0.01 -0.01 0.07 57 6 -0.01 0.02 -0.05 0.01 0.00 -0.02 -0.02 -0.03 0.05 58 6 -0.04 0.01 0.01 0.03 0.01 -0.01 -0.01 0.05 -0.05 59 6 -0.02 -0.05 0.02 0.00 0.01 0.00 0.01 0.03 -0.01 60 6 -0.02 0.05 -0.02 -0.02 -0.04 0.01 0.01 -0.06 0.01 61 6 0.04 -0.01 0.00 -0.01 -0.03 -0.01 0.00 0.00 0.00 62 6 0.03 0.01 0.00 0.00 0.06 0.02 0.01 0.00 0.00 63 6 -0.01 -0.01 0.00 0.05 -0.03 -0.01 0.01 -0.01 -0.01 64 6 0.00 -0.02 -0.04 0.08 -0.03 -0.02 0.01 0.01 0.02 65 6 0.03 0.00 0.02 -0.01 0.03 0.13 -0.01 0.00 0.00 66 6 -0.05 0.01 -0.02 0.01 0.04 -0.13 0.02 0.00 0.00 67 6 0.02 0.03 -0.05 0.06 -0.01 0.01 0.00 0.01 -0.02 68 6 0.01 -0.03 0.04 -0.01 -0.03 0.03 0.00 -0.02 0.02 69 6 -0.01 0.01 0.00 0.01 0.04 -0.02 0.02 0.00 0.00 70 6 -0.02 0.00 0.00 0.01 0.02 0.00 0.01 0.00 0.00 71 6 0.03 0.04 0.01 0.05 -0.03 0.00 0.01 0.05 0.01 72 6 0.01 -0.07 -0.03 0.00 0.01 0.00 0.01 -0.04 -0.01 73 6 -0.05 0.00 0.00 0.01 0.00 0.01 0.01 0.00 0.00 74 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.00 0.00 0.00 75 6 0.00 -0.01 -0.05 0.00 0.00 0.00 0.01 0.01 0.06 76 6 -0.01 0.01 -0.02 -0.01 -0.01 0.03 0.01 0.01 -0.06 77 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.05 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 79 6 -0.01 0.06 -0.02 0.00 -0.01 0.01 0.01 -0.03 0.01 80 6 -0.02 -0.06 0.02 0.03 -0.03 0.00 0.01 0.05 -0.01 81 6 -0.04 -0.01 -0.01 -0.02 0.07 0.01 -0.02 0.04 0.01 82 6 -0.01 0.04 0.02 -0.04 -0.01 0.00 -0.03 -0.05 -0.02 83 6 0.04 -0.01 -0.01 -0.02 -0.02 -0.02 0.01 -0.02 -0.03 84 6 0.00 0.01 0.01 -0.02 0.02 0.01 0.03 0.03 0.03 85 6 -0.03 0.01 0.03 -0.05 0.00 -0.02 -0.02 0.01 0.05 86 6 0.04 -0.01 0.02 -0.02 -0.01 0.02 -0.03 0.01 -0.05 87 6 -0.01 -0.01 0.01 0.02 0.03 -0.06 0.03 0.02 -0.03 88 6 -0.05 0.02 -0.02 0.02 0.00 0.01 0.02 -0.02 0.04 89 6 0.00 -0.05 0.02 -0.05 -0.03 0.02 -0.03 -0.04 0.02 90 6 0.02 0.05 -0.02 0.00 0.02 -0.01 -0.02 0.04 -0.01 91 6 -0.06 -0.03 -0.01 -0.02 0.06 0.01 0.01 0.02 0.01 92 6 -0.02 0.02 0.01 0.00 -0.02 0.00 0.00 -0.03 0.00 93 6 0.04 0.01 0.00 -0.02 0.00 -0.01 -0.02 -0.04 -0.04 94 6 -0.01 0.02 0.04 0.00 0.00 0.00 -0.01 0.03 0.05 95 6 -0.01 0.00 0.01 0.02 0.01 0.05 0.00 -0.01 0.01 96 6 0.03 0.00 -0.01 0.02 -0.01 -0.02 0.00 0.00 -0.02 97 6 -0.01 -0.02 0.04 -0.01 0.01 -0.03 -0.01 0.03 -0.04 98 6 -0.04 0.00 -0.01 -0.01 0.02 -0.01 -0.02 -0.05 0.05 99 6 0.05 -0.04 0.01 0.02 -0.06 0.03 0.01 -0.02 0.00 100 6 0.06 0.04 -0.01 0.00 0.02 -0.01 0.01 0.03 -0.01 101 6 -0.01 0.04 0.02 0.02 0.01 0.01 0.01 0.07 0.01 102 6 -0.02 -0.06 -0.02 0.02 -0.03 -0.01 0.01 -0.06 -0.02 103 6 -0.05 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.04 -0.04 104 6 0.02 0.02 0.03 -0.01 0.00 -0.01 -0.03 0.02 0.04 105 6 0.02 -0.01 -0.02 0.03 0.00 0.04 0.00 0.01 0.08 106 6 -0.02 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.08 107 6 -0.01 -0.01 0.01 -0.06 -0.01 0.02 -0.02 0.02 -0.04 108 6 0.07 -0.02 0.02 -0.02 0.03 -0.03 -0.01 -0.03 0.04 109 6 0.03 0.05 -0.02 0.03 -0.05 0.03 0.00 -0.06 0.02 110 6 0.02 -0.05 0.02 0.00 0.01 -0.01 0.01 0.08 -0.02 111 6 0.07 0.03 0.00 0.00 0.06 0.01 -0.01 0.05 0.01 112 6 0.01 0.00 0.00 0.00 -0.02 0.00 0.01 -0.06 -0.02 113 6 -0.02 -0.02 -0.01 0.01 -0.08 -0.07 0.00 -0.04 -0.04 114 6 0.01 -0.01 -0.03 -0.01 0.04 0.05 0.00 0.04 0.06 115 6 0.02 0.00 0.04 -0.02 0.01 0.06 0.01 0.01 0.06 116 6 -0.04 0.00 0.00 -0.03 0.01 -0.04 0.01 0.00 -0.07 117 6 -0.01 0.04 -0.06 0.00 0.04 -0.06 0.01 0.03 -0.05 118 6 0.00 -0.02 0.03 -0.02 -0.04 0.06 0.00 -0.03 0.04 119 6 -0.05 0.01 0.00 -0.04 0.01 0.00 0.00 -0.04 0.02 120 6 -0.06 -0.01 0.00 -0.01 0.01 0.00 -0.01 0.04 -0.01 121 6 0.03 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.01 122 6 0.02 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.02 0.00 123 6 0.00 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.02 124 6 -0.01 0.00 0.00 0.03 0.00 -0.01 0.01 0.00 -0.02 125 6 -0.04 0.00 -0.01 -0.01 -0.01 0.00 0.00 -0.02 0.00 126 6 -0.04 0.00 -0.01 0.02 0.00 0.00 0.00 0.02 -0.01 127 6 -0.02 0.01 0.00 -0.01 0.00 -0.01 -0.01 -0.01 -0.02 128 6 0.00 0.01 0.00 0.02 0.00 0.00 -0.01 0.02 0.01 129 6 0.02 0.00 0.00 0.02 0.00 -0.01 -0.01 0.01 -0.01 130 6 0.02 -0.01 0.00 0.01 0.00 0.01 -0.01 -0.01 0.02 131 1 0.13 -0.20 -0.08 0.01 -0.04 -0.01 0.05 -0.12 -0.07 132 1 0.15 0.20 0.03 0.03 0.06 0.00 0.10 0.19 0.01 133 1 -0.07 -0.02 -0.10 0.03 -0.01 0.05 0.12 0.05 0.22 134 1 0.06 0.02 -0.11 0.12 0.01 -0.17 0.12 0.03 -0.22 135 1 -0.15 0.20 -0.09 0.09 -0.20 0.10 0.07 -0.15 0.10 136 1 -0.16 -0.19 0.05 0.01 -0.01 0.01 0.10 0.19 -0.02 137 1 0.01 -0.04 -0.03 0.07 -0.15 -0.11 0.03 -0.10 -0.07 138 1 -0.07 -0.06 -0.09 0.09 0.05 0.14 0.05 0.05 0.13 139 1 0.13 0.08 -0.17 0.10 0.05 -0.14 0.03 0.03 -0.10 140 1 0.11 -0.12 0.12 0.15 -0.21 0.20 0.05 -0.13 0.10 141 1 0.11 -0.18 -0.03 -0.08 0.15 0.02 0.08 -0.19 -0.01 142 1 0.13 0.15 0.07 -0.09 -0.13 -0.06 0.07 0.13 0.08 143 1 -0.07 0.02 0.11 -0.02 -0.01 0.03 0.12 -0.06 -0.23 144 1 0.01 -0.01 0.04 -0.15 0.03 -0.22 0.10 -0.04 0.20 145 1 -0.20 -0.23 0.12 -0.06 -0.13 0.08 0.08 0.13 -0.09 146 1 -0.14 0.20 -0.05 0.02 -0.06 0.02 0.08 -0.21 0.02 147 1 -0.01 0.00 -0.01 -0.05 -0.11 -0.08 0.05 0.10 0.07 148 1 -0.08 0.07 0.11 -0.04 0.02 0.09 0.04 -0.05 -0.12 149 1 0.09 -0.07 0.12 -0.13 0.10 -0.21 0.02 -0.03 0.09 150 1 0.07 0.05 -0.07 -0.17 -0.18 0.19 0.05 0.11 -0.09 151 6 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 0.00 152 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 154 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 156 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 157 1 -0.01 0.00 0.00 -0.03 -0.01 0.00 0.02 0.01 0.00 158 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 159 1 0.00 0.00 0.00 0.02 0.02 0.03 0.00 0.00 0.00 160 1 0.01 0.00 0.00 0.07 0.02 -0.01 -0.01 0.00 0.00 161 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.00 0.02 0.00 0.02 0.00 0.03 0.00 -0.01 0.00 164 1 0.00 0.01 0.00 0.00 0.07 -0.01 0.00 0.00 0.00 165 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 166 1 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 -0.01 332 333 334 A A A Frequencies -- 1313.6875 1315.6268 1316.6315 Red. masses -- 3.0092 3.1387 5.5995 Frc consts -- 3.0598 3.2008 5.7191 %ModelSys -- 16.1153 2.5821 28.3383 %RealSys -- 83.8847 97.4179 71.6617 IR Inten -- 0.8796 0.1494 0.5998 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.04 0.03 0.02 2 6 0.00 -0.01 0.00 -0.02 0.00 -0.01 0.02 -0.03 0.00 3 6 0.04 0.04 0.05 0.02 -0.01 -0.01 -0.03 -0.06 -0.06 4 6 0.05 -0.04 -0.06 -0.04 0.02 0.02 -0.08 0.04 0.06 5 6 0.00 0.00 0.01 0.03 -0.01 0.00 0.04 -0.01 0.02 6 6 -0.01 0.00 0.00 0.02 -0.01 0.00 0.01 -0.01 -0.01 7 6 -0.03 0.04 -0.06 -0.04 0.03 -0.04 -0.01 0.02 -0.05 8 6 -0.05 -0.05 0.06 0.00 -0.03 0.03 -0.04 -0.02 0.03 9 6 0.01 0.00 -0.01 -0.02 0.00 0.00 0.02 -0.01 -0.01 10 6 0.02 0.00 0.00 -0.01 0.01 0.00 0.02 0.00 -0.01 11 6 0.00 -0.02 0.00 0.05 -0.08 -0.02 -0.04 0.03 0.01 12 6 0.06 0.04 0.02 0.05 0.07 0.03 0.03 -0.01 -0.01 13 6 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 14 6 -0.03 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 0.01 15 6 0.04 0.00 -0.01 -0.04 0.02 0.09 0.00 0.00 0.03 16 6 -0.01 0.00 -0.01 -0.05 0.01 -0.09 0.02 0.00 -0.04 17 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 18 6 0.02 0.01 0.00 0.01 0.00 0.00 0.01 -0.01 0.02 19 6 -0.05 -0.06 0.03 0.02 0.05 -0.02 -0.01 -0.04 0.01 20 6 -0.03 0.07 -0.02 0.05 -0.06 0.01 -0.06 0.07 -0.02 21 6 -0.01 0.00 0.00 0.01 -0.02 0.00 -0.01 -0.04 -0.01 22 6 0.01 0.00 0.00 0.00 0.01 0.01 0.03 0.04 0.01 23 6 -0.05 -0.01 -0.01 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1336.5696 1341.0380 Red. masses -- 6.4351 7.0688 7.1495 Frc consts -- 6.7679 7.4401 7.5754 %ModelSys -- 19.9713 19.7511 10.0056 %RealSys -- 80.0287 80.2489 89.9944 IR Inten -- 1.1789 0.9371 0.3356 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.00 0.00 0.01 0.01 0.03 0.02 0.01 2 6 -0.02 0.02 0.00 0.04 -0.03 0.00 -0.04 -0.02 -0.01 3 6 0.04 0.00 0.02 -0.07 -0.03 -0.05 0.01 -0.07 -0.06 4 6 -0.03 -0.02 -0.04 0.08 0.03 0.07 -0.05 0.04 0.05 5 6 0.02 -0.01 -0.03 -0.07 0.01 0.01 0.02 -0.01 -0.02 6 6 -0.01 0.00 0.03 0.02 0.00 -0.01 0.03 -0.01 0.02 7 6 0.00 0.02 -0.04 0.02 -0.05 0.10 -0.07 0.00 0.01 8 6 -0.02 -0.05 0.05 -0.02 0.05 -0.05 0.02 0.01 -0.01 9 6 -0.01 0.00 0.00 0.02 -0.01 0.00 -0.02 0.02 -0.01 10 6 0.04 0.00 -0.01 -0.01 0.00 0.00 -0.01 -0.02 0.00 11 6 -0.03 -0.05 -0.01 0.00 0.05 0.01 0.00 -0.08 -0.01 12 6 0.05 0.07 0.03 -0.03 -0.04 -0.02 -0.07 0.07 0.04 13 6 -0.01 0.00 0.00 0.00 0.01 0.01 0.06 0.02 0.01 14 6 -0.04 -0.01 0.00 0.02 -0.01 -0.02 0.00 -0.01 -0.02 15 6 0.05 0.00 0.04 -0.02 -0.01 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1 -0.08 -0.09 -0.08 -0.03 0.06 -0.07 0.00 0.01 -0.01 164 1 0.01 0.07 0.00 0.00 0.07 0.00 -0.01 0.01 0.00 165 1 -0.04 -0.01 0.02 -0.03 0.00 0.01 0.02 0.00 -0.01 166 1 -0.01 -0.01 0.02 -0.03 0.00 0.04 0.00 0.01 -0.01 342 343 344 A A A Frequencies -- 1341.3811 1342.0124 1343.2793 Red. masses -- 7.3802 7.0621 6.7683 Frc consts -- 7.8239 7.4937 7.1955 %ModelSys -- 9.9083 8.1069 9.3013 %RealSys -- 90.0917 91.8931 90.6987 IR Inten -- 0.4213 0.2735 0.4693 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.04 0.02 0.00 -0.07 0.01 -0.01 2 6 0.04 -0.01 0.00 0.05 -0.01 0.00 0.01 -0.02 -0.01 3 6 -0.06 0.04 0.03 -0.03 0.07 0.06 0.02 0.06 0.05 4 6 0.03 -0.04 -0.08 -0.03 -0.04 -0.07 0.03 -0.02 -0.03 5 6 0.00 0.00 0.00 0.03 0.00 0.01 0.00 0.00 -0.01 6 6 -0.05 0.01 0.01 -0.02 0.00 -0.01 0.01 0.00 0.00 7 6 0.04 0.00 -0.01 0.01 0.04 -0.08 -0.05 0.02 -0.03 8 6 -0.10 0.01 0.01 0.05 -0.05 0.05 0.05 -0.05 0.04 9 6 0.05 0.03 -0.03 -0.05 0.02 0.00 -0.04 0.02 0.00 10 6 0.04 -0.05 0.00 0.02 -0.02 0.00 0.04 0.00 0.00 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-0.01 0.00 0.00 0.01 159 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 160 1 0.03 0.01 -0.01 0.01 0.00 0.00 0.03 0.01 0.00 161 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.01 0.01 0.00 0.00 0.00 0.01 0.01 0.04 0.00 164 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 165 1 0.02 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.00 166 1 0.00 0.01 -0.01 0.01 0.01 -0.02 0.00 0.00 0.00 345 346 347 A A A Frequencies -- 1344.7223 1349.1171 1349.3613 Red. masses -- 8.3638 8.1306 9.3047 Frc consts -- 8.9109 8.7191 9.9818 %ModelSys -- 5.3758 15.8463 18.5894 %RealSys -- 94.6242 84.1537 81.4106 IR Inten -- 1.6038 0.5894 2.4142 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.02 0.00 0.02 0.02 0.01 0.03 -0.05 0.00 2 6 0.00 0.03 0.01 0.00 -0.01 0.00 0.01 0.04 0.02 3 6 0.01 0.01 0.01 0.02 -0.04 -0.03 -0.08 0.01 0.00 4 6 -0.05 0.03 0.05 0.01 0.02 0.03 -0.01 -0.01 -0.02 5 6 0.01 0.00 0.04 -0.02 0.00 0.00 -0.01 -0.01 -0.03 6 6 0.04 -0.01 -0.03 0.02 0.00 0.01 0.00 0.00 0.03 7 6 -0.05 0.00 0.01 0.00 -0.02 0.04 0.00 0.01 -0.01 8 6 -0.02 0.04 -0.03 0.01 0.03 -0.03 -0.01 -0.06 0.06 9 6 0.03 -0.01 0.00 -0.01 0.00 0.01 -0.01 -0.04 0.02 10 6 -0.03 0.01 0.00 -0.02 -0.01 0.01 0.04 0.04 -0.02 11 6 0.01 0.05 0.01 0.03 -0.05 -0.01 -0.04 0.00 0.00 12 6 -0.03 -0.02 0.00 -0.07 0.07 0.04 -0.01 0.01 0.01 13 6 0.00 0.03 0.02 0.04 -0.02 -0.02 0.02 -0.01 -0.01 14 6 0.02 -0.02 -0.04 -0.06 0.00 0.00 -0.01 0.02 0.02 15 6 -0.06 -0.01 -0.06 0.12 0.02 0.05 -0.02 0.01 0.05 16 6 -0.08 -0.01 0.04 -0.11 -0.01 0.02 0.02 0.00 -0.01 17 6 0.03 -0.01 0.03 0.05 0.00 0.01 -0.02 -0.02 0.03 18 6 0.01 0.02 -0.02 -0.02 0.03 -0.03 0.00 0.02 -0.02 19 6 -0.05 0.00 0.00 0.05 -0.04 0.03 -0.02 0.06 -0.04 20 6 -0.01 -0.01 0.00 -0.03 0.03 -0.01 -0.09 -0.06 0.01 21 6 0.06 0.03 0.01 -0.04 0.02 0.00 0.05 0.06 0.00 22 6 0.04 -0.07 -0.03 0.00 0.01 0.01 0.05 -0.04 -0.02 23 6 -0.04 0.02 0.03 -0.04 0.04 0.04 0.03 -0.08 -0.06 24 6 0.03 -0.01 -0.01 0.00 -0.02 -0.05 -0.02 0.06 0.11 25 6 -0.01 -0.02 -0.12 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6 -0.04 0.00 0.00 -0.03 0.04 0.06 0.10 -0.06 -0.10 45 6 0.01 0.00 0.03 0.04 -0.01 -0.03 -0.10 0.01 0.02 46 6 0.02 0.00 -0.03 -0.01 -0.01 0.05 -0.01 0.01 -0.01 47 6 -0.06 0.01 -0.01 -0.04 -0.02 0.03 0.11 0.03 -0.08 48 6 0.00 -0.04 0.04 -0.03 0.08 -0.07 0.00 -0.01 0.02 49 6 0.02 0.05 -0.03 -0.04 -0.04 0.02 0.00 -0.06 0.03 50 6 -0.04 0.00 0.01 -0.05 0.01 -0.01 0.04 0.01 -0.01 51 6 0.04 -0.04 0.00 -0.02 0.00 0.01 -0.03 0.09 0.01 52 6 0.10 -0.03 -0.01 -0.03 -0.04 -0.02 -0.03 -0.04 -0.02 53 6 -0.04 -0.03 -0.02 0.08 0.00 0.00 0.01 0.00 0.00 54 6 -0.10 0.01 0.02 -0.11 0.03 0.05 0.00 0.00 0.00 55 6 0.07 -0.03 -0.11 0.03 -0.02 -0.06 0.01 0.00 0.01 56 6 0.06 -0.02 0.08 -0.01 0.01 -0.05 0.08 -0.01 -0.01 57 6 -0.08 0.04 -0.07 0.08 -0.02 0.04 -0.04 0.01 -0.04 58 6 -0.06 -0.09 0.08 -0.07 0.01 -0.01 -0.08 0.02 -0.01 59 6 0.08 0.04 -0.03 0.02 0.02 -0.01 0.06 0.06 -0.04 60 6 0.07 -0.06 0.01 0.02 0.01 0.00 0.04 -0.09 0.01 61 6 0.00 0.01 0.01 -0.09 -0.01 0.00 0.01 -0.14 -0.02 62 6 0.01 0.02 0.02 -0.04 0.03 0.01 0.01 0.16 0.08 63 6 -0.08 -0.01 -0.01 0.01 0.08 0.06 -0.07 0.04 0.03 64 6 0.04 0.00 0.00 -0.07 -0.05 -0.09 -0.06 -0.04 -0.08 65 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.01 0.02 66 6 0.01 0.01 -0.03 0.09 -0.01 0.02 -0.03 -0.03 0.10 67 6 0.06 0.01 -0.02 -0.08 0.03 -0.05 -0.07 0.03 -0.05 68 6 0.00 -0.04 0.04 -0.04 -0.06 0.06 0.02 0.02 -0.01 69 6 -0.01 -0.02 0.01 0.09 0.00 0.00 -0.02 -0.03 0.02 70 6 0.00 0.06 -0.02 0.09 -0.03 0.00 -0.02 0.00 0.00 71 6 -0.04 -0.04 0.00 -0.02 0.04 0.00 0.04 0.07 0.01 72 6 -0.10 -0.01 -0.01 -0.02 0.04 0.02 0.03 -0.06 -0.02 73 6 0.00 0.12 0.09 -0.08 -0.01 -0.01 0.02 -0.04 -0.03 74 6 0.00 -0.02 -0.03 0.14 0.00 0.00 -0.02 0.03 0.03 75 6 -0.07 -0.02 -0.11 0.01 0.02 0.08 -0.02 0.00 0.01 76 6 -0.06 -0.01 0.08 -0.04 -0.01 0.05 -0.08 0.01 -0.05 77 6 0.00 -0.07 0.15 -0.11 0.00 0.01 0.03 -0.03 0.08 78 6 0.01 0.14 -0.14 0.06 0.00 0.00 0.00 0.00 0.01 79 6 -0.08 0.04 -0.02 0.01 -0.01 0.00 -0.06 0.08 -0.04 80 6 -0.08 -0.05 0.01 0.00 -0.04 0.00 -0.05 -0.08 0.01 81 6 0.07 -0.04 -0.01 0.06 0.01 0.00 0.06 0.10 0.01 82 6 0.02 0.03 0.01 0.05 -0.02 0.00 0.07 -0.09 -0.04 83 6 0.04 0.02 0.03 -0.05 -0.06 -0.06 -0.02 -0.06 -0.06 84 6 -0.02 -0.01 0.00 0.02 0.03 0.07 0.01 0.05 0.09 85 6 0.00 0.00 0.03 0.06 0.01 0.04 0.07 0.00 0.01 86 6 -0.03 0.00 -0.03 0.00 0.01 -0.04 0.02 0.00 0.00 87 6 -0.03 -0.02 0.04 0.05 -0.03 0.05 0.04 -0.02 0.04 88 6 0.00 0.02 -0.02 0.02 0.04 -0.04 0.00 0.01 -0.02 89 6 0.00 0.05 -0.03 -0.03 0.00 0.01 0.00 -0.05 0.03 90 6 0.04 0.00 0.01 -0.05 0.01 0.00 -0.02 0.00 -0.01 91 6 0.02 0.01 0.00 -0.03 -0.07 -0.01 -0.01 -0.02 -0.01 92 6 0.03 0.02 0.00 0.06 0.00 0.00 -0.02 0.06 0.03 93 6 0.05 -0.03 -0.02 0.08 -0.01 0.01 -0.05 0.00 0.00 94 6 0.09 0.00 0.02 -0.10 -0.03 -0.06 0.04 0.01 0.02 95 6 -0.02 0.03 0.13 -0.07 -0.01 -0.06 0.03 0.01 0.02 96 6 -0.03 0.02 -0.12 0.09 0.00 -0.03 0.02 -0.01 0.07 97 6 0.09 0.03 -0.07 0.09 0.02 -0.07 0.00 0.00 -0.02 98 6 0.05 -0.09 0.08 -0.04 0.00 0.01 0.09 0.01 -0.02 99 6 -0.01 -0.02 0.01 -0.05 -0.03 0.02 0.00 -0.14 0.08 100 6 0.04 0.09 -0.01 0.01 0.06 -0.01 -0.03 0.10 -0.02 101 6 -0.06 0.03 0.01 -0.05 0.01 0.00 -0.03 0.07 0.00 102 6 -0.03 -0.07 -0.04 -0.02 -0.01 -0.01 -0.05 -0.03 -0.02 103 6 0.00 0.02 0.01 0.05 0.03 0.02 0.05 0.00 0.00 104 6 0.04 0.02 0.05 0.01 -0.02 -0.03 0.02 -0.01 -0.02 105 6 0.00 -0.02 -0.12 -0.03 0.01 0.01 -0.05 0.01 0.05 106 6 0.02 0.00 0.07 -0.04 0.00 0.00 -0.03 0.01 -0.08 107 6 0.05 -0.01 0.01 -0.01 0.02 -0.04 0.00 0.01 0.00 108 6 0.02 0.03 -0.03 0.02 -0.05 0.05 0.00 -0.04 0.04 109 6 -0.01 -0.01 0.01 -0.01 0.01 -0.01 0.02 0.11 -0.06 110 6 -0.03 -0.05 0.01 0.04 0.02 0.00 0.00 -0.08 0.02 111 6 0.00 0.05 0.01 0.06 0.04 0.01 0.02 -0.02 0.00 112 6 0.02 -0.02 0.00 -0.07 -0.05 -0.03 0.05 0.04 0.02 113 6 -0.04 -0.03 -0.03 -0.06 0.03 0.01 0.02 0.00 0.01 114 6 -0.06 0.03 0.06 0.06 0.04 0.08 -0.03 -0.05 -0.11 115 6 0.06 -0.02 -0.06 0.11 -0.02 -0.02 -0.02 0.02 0.08 116 6 0.08 -0.01 0.05 -0.10 0.02 -0.03 0.02 -0.01 -0.02 117 6 -0.05 0.01 -0.03 -0.07 -0.04 0.10 -0.01 0.05 -0.10 118 6 -0.04 -0.02 0.01 0.03 0.00 -0.01 -0.07 -0.03 0.04 119 6 0.06 -0.02 0.00 0.07 0.05 -0.04 0.01 0.04 -0.02 120 6 0.00 0.01 0.00 0.00 -0.06 0.01 0.08 -0.05 0.00 121 6 0.02 -0.02 0.00 -0.01 -0.03 -0.01 -0.03 -0.04 0.00 122 6 -0.01 0.02 0.01 0.00 0.02 0.01 -0.01 0.04 0.02 123 6 0.00 0.00 0.04 -0.02 0.00 0.00 0.00 -0.01 -0.02 124 6 -0.04 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 0.03 125 6 -0.02 0.00 0.00 -0.02 -0.01 0.00 0.01 -0.04 0.02 126 6 0.02 0.01 0.00 -0.03 0.02 -0.01 -0.02 0.04 -0.01 127 6 0.01 0.03 0.02 0.03 0.02 0.02 -0.05 -0.01 -0.02 128 6 -0.02 -0.01 -0.03 -0.05 0.01 0.00 0.03 0.01 0.02 129 6 -0.03 -0.01 0.03 0.05 0.00 0.00 0.00 -0.02 0.03 130 6 -0.01 0.02 -0.02 -0.03 -0.02 0.02 0.00 0.03 -0.03 131 1 0.05 -0.07 -0.04 -0.06 0.14 0.05 -0.03 0.09 0.00 132 1 0.02 -0.01 -0.02 0.03 0.03 0.00 -0.04 -0.04 -0.04 133 1 -0.15 -0.05 -0.21 0.03 0.02 0.08 0.03 0.03 0.01 134 1 -0.10 -0.02 0.07 -0.01 0.00 0.06 0.05 0.02 -0.05 135 1 0.00 -0.05 0.02 -0.04 0.03 0.00 -0.10 0.14 -0.10 136 1 -0.06 -0.12 0.02 -0.08 -0.05 0.02 -0.05 -0.01 -0.02 137 1 -0.01 0.03 0.06 0.12 -0.14 -0.08 -0.06 0.01 -0.02 138 1 0.00 -0.03 0.02 -0.14 -0.07 -0.13 -0.06 -0.05 -0.11 139 1 -0.05 -0.05 0.03 0.10 0.04 -0.08 -0.01 -0.03 0.03 140 1 -0.08 0.09 -0.13 -0.12 0.13 -0.10 0.06 -0.09 0.04 141 1 -0.02 -0.02 -0.02 0.04 -0.03 -0.01 0.03 -0.03 -0.04 142 1 -0.07 -0.07 -0.05 -0.04 -0.07 -0.04 0.08 0.15 0.03 143 1 0.16 -0.07 -0.23 0.01 -0.01 -0.06 -0.04 0.04 0.05 144 1 0.10 -0.03 0.07 -0.03 0.01 -0.09 -0.03 0.02 -0.03 145 1 0.00 -0.05 0.02 0.01 0.04 -0.04 0.11 0.12 -0.09 146 1 0.03 -0.11 0.02 -0.04 0.03 -0.02 0.09 -0.06 -0.01 147 1 0.02 0.04 0.07 0.13 0.11 0.07 0.01 -0.03 -0.04 148 1 0.00 -0.03 0.03 -0.12 0.06 0.09 0.09 -0.07 -0.14 149 1 0.06 -0.07 0.06 0.11 -0.07 0.11 -0.05 0.00 -0.02 150 1 0.07 0.06 -0.10 -0.13 -0.13 0.09 -0.03 -0.03 0.00 151 6 0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.02 152 6 0.00 0.00 -0.01 -0.01 0.00 0.00 -0.03 -0.01 0.01 153 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 157 1 0.02 0.01 0.00 0.02 0.01 0.00 0.04 0.02 -0.01 158 1 0.00 0.00 -0.01 0.01 0.00 -0.02 0.03 0.00 -0.05 159 1 -0.02 -0.01 -0.02 0.00 0.00 0.00 -0.01 -0.01 -0.02 160 1 -0.05 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 161 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 162 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 -0.01 163 1 -0.02 -0.02 -0.02 0.00 0.02 -0.01 0.00 -0.01 0.00 164 1 0.00 0.02 0.00 -0.02 -0.01 0.00 -0.04 -0.01 -0.01 165 1 -0.01 0.00 0.01 0.02 0.00 -0.01 0.05 0.01 -0.01 166 1 0.00 0.00 0.01 0.01 0.01 -0.03 0.03 0.02 -0.06 348 349 350 A A A Frequencies -- 1352.7272 1360.1063 1361.2640 Red. masses -- 9.1436 9.7611 9.4898 Frc consts -- 9.8580 10.6389 10.3607 %ModelSys -- 15.7929 10.7952 17.2212 %RealSys -- 84.2071 89.2048 82.7788 IR Inten -- 0.0676 0.1062 0.7927 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.01 0.01 0.01 0.03 0.01 0.03 0.07 0.02 2 6 -0.01 -0.01 0.00 -0.02 -0.04 -0.02 -0.01 -0.08 -0.03 3 6 0.01 -0.07 -0.07 0.00 -0.03 -0.03 0.00 -0.08 -0.08 4 6 0.05 0.04 0.07 -0.01 0.01 0.01 0.06 0.03 0.06 5 6 -0.02 0.00 -0.01 0.01 0.00 0.02 -0.01 0.00 0.02 6 6 0.03 0.00 -0.01 -0.02 0.00 -0.02 -0.01 0.01 -0.04 7 6 -0.05 0.01 0.00 0.05 0.00 -0.02 0.04 0.03 -0.06 8 6 0.09 -0.05 0.03 -0.02 0.01 -0.01 0.08 -0.07 0.06 9 6 -0.04 0.00 0.00 0.02 0.03 -0.02 -0.04 -0.07 0.04 10 6 0.04 0.03 -0.01 0.00 -0.02 0.00 0.00 0.07 -0.02 11 6 -0.08 -0.01 0.01 -0.03 0.05 0.01 0.07 0.02 0.00 12 6 0.06 -0.01 -0.01 0.06 -0.08 -0.04 -0.06 0.02 0.01 13 6 -0.05 0.01 0.02 -0.03 -0.05 -0.05 0.03 0.02 0.02 14 6 0.02 -0.01 -0.01 0.01 0.04 0.06 0.01 -0.02 -0.04 15 6 -0.02 -0.02 -0.12 0.03 0.01 0.03 -0.03 0.00 0.00 16 6 0.00 -0.01 0.11 -0.01 0.00 0.00 0.00 0.00 -0.01 17 6 0.00 -0.01 0.01 -0.02 -0.04 0.06 0.00 0.00 0.01 18 6 -0.04 0.01 -0.02 0.04 0.05 -0.05 0.01 0.00 0.01 19 6 0.06 0.02 -0.01 -0.07 0.10 -0.06 -0.05 -0.02 0.00 20 6 -0.07 -0.01 0.00 0.02 -0.05 0.02 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0.02 -0.06 58 6 -0.07 0.01 0.00 -0.03 0.06 -0.06 0.00 -0.01 0.01 59 6 -0.04 0.03 -0.03 -0.03 0.07 -0.04 0.02 -0.08 0.04 60 6 0.00 0.03 0.00 -0.03 -0.14 0.02 0.02 0.07 -0.01 61 6 -0.05 0.01 0.00 0.11 -0.02 0.00 -0.02 -0.05 -0.01 62 6 -0.05 0.00 0.00 0.04 0.01 0.00 0.00 0.05 0.02 63 6 0.04 0.05 0.05 -0.02 0.04 0.04 0.03 -0.08 -0.07 64 6 0.06 -0.06 -0.09 -0.01 -0.05 -0.07 -0.01 0.08 0.12 65 6 -0.07 0.01 0.00 -0.04 0.00 -0.02 0.01 -0.02 -0.11 66 6 -0.13 0.01 -0.01 0.06 -0.01 0.02 0.00 -0.03 0.10 67 6 0.02 -0.04 0.09 0.01 0.06 -0.11 0.00 0.02 -0.07 68 6 0.04 -0.02 0.02 0.02 -0.05 0.06 0.07 -0.02 0.01 69 6 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 70 6 -0.10 0.01 0.00 -0.08 0.00 0.00 0.01 -0.02 0.01 71 6 -0.01 -0.07 -0.01 0.01 -0.12 -0.01 0.06 0.06 0.00 72 6 -0.02 -0.01 -0.02 0.06 0.08 0.04 0.02 -0.01 0.00 73 6 0.13 0.00 0.00 -0.08 0.00 0.00 0.01 -0.01 0.01 74 6 0.07 0.00 0.00 -0.09 0.00 -0.02 0.01 -0.03 -0.08 75 6 -0.04 0.03 0.11 0.03 -0.01 -0.02 -0.06 0.01 0.02 76 6 -0.04 0.02 -0.11 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0.04 95 6 0.05 -0.02 -0.10 -0.03 0.01 0.03 0.02 0.00 0.01 96 6 0.04 -0.02 0.12 0.02 0.00 0.00 0.03 0.01 -0.03 97 6 -0.04 0.00 -0.02 -0.02 0.04 -0.08 0.06 0.00 -0.03 98 6 -0.08 -0.01 0.00 -0.03 -0.06 0.06 0.02 0.02 -0.02 99 6 0.01 0.06 -0.04 0.08 0.06 -0.03 -0.01 0.03 -0.01 100 6 0.06 -0.01 0.00 0.01 -0.12 0.02 0.03 -0.04 0.01 101 6 -0.04 -0.03 0.00 0.00 0.07 0.01 0.00 -0.14 -0.02 102 6 0.01 -0.03 -0.02 0.00 -0.03 -0.01 0.03 0.15 0.08 103 6 0.00 0.07 0.06 0.01 -0.01 0.00 -0.01 -0.09 -0.09 104 6 0.04 -0.04 -0.07 -0.04 0.00 0.01 -0.04 0.05 0.07 105 6 0.02 0.00 -0.05 -0.01 -0.01 -0.01 0.00 0.00 0.02 106 6 -0.05 -0.01 0.11 0.02 0.01 -0.05 0.03 -0.01 0.01 107 6 -0.06 0.00 0.00 0.03 0.01 -0.01 -0.05 0.03 -0.06 108 6 0.09 0.04 -0.03 -0.05 -0.03 0.03 -0.08 -0.05 0.05 109 6 0.04 -0.08 0.05 0.02 0.09 -0.05 0.06 0.05 -0.04 110 6 -0.06 -0.03 0.00 0.02 -0.11 0.02 0.04 -0.05 0.01 111 6 -0.09 0.02 -0.01 -0.06 -0.03 -0.01 -0.04 0.03 0.00 112 6 0.05 0.00 0.01 0.09 0.07 0.04 0.03 -0.02 0.00 113 6 0.05 -0.03 -0.02 -0.02 -0.11 -0.09 0.00 -0.02 -0.02 114 6 -0.02 0.00 -0.02 -0.05 0.05 0.09 -0.02 0.00 0.01 115 6 -0.02 0.02 0.11 0.04 -0.01 -0.03 0.01 0.00 0.01 116 6 0.00 0.01 -0.11 -0.01 0.00 0.00 0.02 0.00 0.00 117 6 0.00 -0.01 0.02 0.03 -0.05 0.09 -0.05 0.01 -0.01 118 6 0.04 -0.01 0.00 0.00 0.10 -0.10 -0.05 -0.05 0.05 119 6 0.05 -0.03 0.01 -0.06 -0.09 0.05 0.08 0.01 -0.02 120 6 -0.08 0.03 0.00 0.04 0.06 -0.02 0.00 0.03 0.00 121 6 0.06 -0.01 -0.01 -0.01 -0.01 0.00 -0.02 0.08 0.02 122 6 -0.01 0.00 0.00 -0.02 0.01 0.01 0.01 -0.09 -0.04 123 6 -0.02 0.01 0.02 0.02 0.00 0.00 0.01 0.00 0.03 124 6 0.03 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.04 125 6 -0.04 0.01 0.00 0.03 -0.05 0.03 0.02 -0.06 0.03 126 6 0.04 -0.03 0.01 0.01 0.05 -0.01 0.01 0.06 -0.01 127 6 -0.04 -0.01 -0.02 -0.03 0.06 0.06 -0.01 0.00 0.00 128 6 0.02 0.01 0.00 0.00 -0.05 -0.07 -0.01 0.00 -0.01 129 6 0.00 0.01 -0.02 -0.02 0.04 -0.06 0.00 -0.01 0.03 130 6 -0.04 -0.01 0.02 0.03 -0.05 0.05 -0.02 0.02 -0.02 131 1 0.03 -0.08 -0.02 0.04 -0.10 -0.07 -0.15 0.17 0.12 132 1 0.07 0.00 0.01 -0.05 -0.07 -0.02 -0.05 0.04 0.04 133 1 -0.10 -0.04 -0.12 0.08 0.03 0.10 0.03 0.00 0.08 134 1 0.03 -0.02 0.00 -0.04 -0.01 0.04 0.04 0.00 -0.10 135 1 -0.10 0.12 -0.07 -0.05 0.09 -0.10 0.00 -0.04 -0.02 136 1 0.16 0.16 -0.01 0.04 0.08 -0.05 0.01 0.06 -0.04 137 1 -0.05 -0.02 -0.01 0.00 -0.02 0.04 -0.03 0.03 0.03 138 1 0.01 -0.01 0.01 0.03 -0.05 0.01 0.02 0.00 0.04 139 1 -0.03 -0.02 0.02 -0.03 0.05 -0.04 0.03 -0.02 -0.05 140 1 -0.06 0.00 0.00 -0.05 0.09 -0.04 -0.04 0.03 -0.06 141 1 0.06 0.00 0.00 -0.02 0.08 0.03 0.06 0.01 0.03 142 1 0.03 0.05 0.02 0.11 0.15 0.11 0.13 0.10 0.08 143 1 -0.08 0.04 0.11 0.04 -0.03 -0.05 -0.07 0.02 0.13 144 1 0.04 0.01 -0.01 -0.05 0.01 -0.07 -0.02 -0.01 -0.07 145 1 -0.13 -0.13 0.08 -0.06 -0.09 0.08 0.02 -0.01 -0.06 146 1 0.13 -0.16 0.01 0.02 -0.05 0.03 -0.02 0.09 -0.06 147 1 -0.05 0.02 0.01 0.02 0.02 -0.02 0.03 0.01 0.04 148 1 0.00 0.02 0.01 0.04 0.04 0.00 -0.03 -0.02 0.04 149 1 -0.04 0.03 -0.04 -0.04 -0.05 0.02 -0.02 0.01 -0.06 150 1 -0.06 0.01 0.00 -0.04 -0.07 0.02 0.06 0.05 -0.06 151 6 0.01 0.01 0.01 0.01 0.00 0.00 0.02 0.01 -0.01 152 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.01 153 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 154 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 156 6 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 157 1 0.03 0.01 0.00 0.03 0.01 0.00 -0.01 -0.01 0.00 158 1 0.01 0.00 -0.02 0.01 0.00 -0.02 0.00 0.00 -0.01 159 1 -0.01 -0.01 -0.01 -0.02 -0.01 -0.02 -0.03 -0.02 -0.03 160 1 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.07 -0.03 0.01 161 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 163 1 -0.02 -0.04 -0.01 -0.02 -0.02 -0.02 -0.02 0.03 -0.03 164 1 -0.02 -0.01 0.00 -0.01 -0.01 0.00 0.00 -0.03 0.00 165 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 166 1 0.01 0.00 -0.02 0.01 0.00 -0.02 -0.01 0.00 0.02 351 352 353 A A A Frequencies -- 1361.9059 1363.6506 1364.9122 Red. masses -- 9.4146 8.4724 8.0865 Frc consts -- 10.2884 9.2825 8.8761 %ModelSys -- 11.1869 6.1196 6.0960 %RealSys -- 88.8131 93.8804 93.9040 IR Inten -- 0.2321 0.9816 0.0840 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.08 0.01 0.01 -0.05 -0.01 0.04 -0.07 0.00 2 6 -0.02 -0.06 -0.03 0.03 0.05 0.03 0.03 0.05 0.03 3 6 0.10 0.01 0.04 -0.05 0.04 0.04 -0.12 0.00 -0.03 4 6 -0.09 -0.04 -0.09 0.02 -0.03 -0.04 0.11 0.02 0.05 5 6 0.04 -0.01 -0.10 0.01 0.00 -0.01 -0.04 0.02 0.11 6 6 -0.01 0.00 0.11 -0.01 0.00 0.00 -0.04 0.02 -0.11 7 6 -0.02 -0.01 0.03 -0.02 0.03 -0.04 0.12 0.01 -0.05 8 6 0.06 -0.02 0.00 0.05 -0.04 0.04 -0.08 0.00 0.02 9 6 -0.01 -0.07 0.03 -0.03 -0.06 0.03 0.02 0.04 -0.02 10 6 -0.03 0.08 -0.02 -0.02 0.06 -0.01 0.03 -0.06 0.01 11 6 0.08 0.08 0.01 0.08 -0.01 -0.01 -0.05 -0.04 -0.01 12 6 -0.03 -0.04 -0.01 -0.11 0.05 0.03 0.04 0.03 0.01 13 6 0.00 0.01 0.01 0.04 0.07 0.07 0.00 0.00 0.00 14 6 0.01 -0.01 -0.02 0.03 -0.05 -0.09 -0.01 0.01 0.01 15 6 -0.01 0.00 -0.02 -0.10 -0.01 -0.02 0.01 0.00 0.04 16 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-0.01 0.02 -0.01 149 1 0.01 -0.04 0.01 -0.10 0.12 -0.14 0.00 -0.03 0.00 150 1 -0.01 -0.02 -0.03 -0.09 -0.06 0.13 0.04 0.02 -0.08 151 6 0.00 0.01 0.03 0.00 0.00 -0.01 0.00 0.00 0.00 152 6 -0.04 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 153 6 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 154 6 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 6 0.02 0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 157 1 0.10 0.04 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 158 1 0.06 0.01 -0.10 -0.02 0.00 0.02 0.00 0.00 0.00 159 1 -0.03 -0.02 -0.05 0.01 0.00 0.01 0.00 0.00 0.00 160 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 161 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 162 6 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.00 0.09 -0.03 0.00 -0.04 0.01 0.00 -0.02 0.00 164 1 -0.08 -0.01 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 165 1 0.10 0.02 -0.02 -0.03 -0.01 0.01 0.00 0.00 0.00 166 1 0.06 0.01 -0.11 -0.01 0.00 0.03 0.00 0.00 0.00 363 364 365 A A A Frequencies -- 1383.1236 1384.8108 1387.6575 Red. masses -- 7.8770 10.6578 8.9035 Frc consts -- 8.8784 12.0420 10.1012 %ModelSys -- 20.1429 6.8182 15.9841 %RealSys -- 79.8571 93.1818 84.0159 IR Inten -- 1.2802 0.1138 0.0763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.05 0.00 -0.02 0.06 0.01 0.00 -0.01 0.00 2 6 0.01 -0.03 -0.01 -0.01 -0.05 -0.02 0.04 0.01 0.01 3 6 0.04 -0.01 0.00 0.06 -0.01 0.00 -0.06 0.03 0.02 4 6 0.01 -0.01 -0.01 -0.05 0.00 0.00 0.02 -0.02 -0.03 5 6 -0.02 0.00 -0.03 0.02 -0.01 -0.06 0.02 0.00 0.00 6 6 0.00 0.00 0.04 0.03 -0.01 0.05 -0.02 0.01 -0.02 7 6 0.00 -0.02 0.04 -0.07 0.00 0.02 -0.01 0.02 -0.03 8 6 -0.02 0.02 -0.02 0.09 -0.01 0.00 0.04 -0.02 0.02 9 6 0.02 0.01 -0.01 -0.02 -0.07 0.04 -0.03 -0.01 0.01 10 6 0.01 0.00 0.00 -0.04 0.08 -0.01 -0.01 0.01 0.00 11 6 -0.05 -0.03 0.00 0.11 0.06 0.00 0.06 0.00 0.00 12 6 0.03 0.04 0.02 -0.03 -0.04 -0.01 0.00 -0.02 -0.01 13 6 0.03 0.02 0.02 -0.01 0.01 0.02 0.00 -0.02 -0.02 14 6 -0.03 0.00 0.01 0.04 -0.02 -0.04 0.02 0.02 0.02 15 6 0.00 0.01 0.04 -0.06 -0.01 -0.07 -0.03 0.00 0.00 16 6 0.05 0.00 -0.04 -0.07 -0.01 0.08 0.00 0.00 0.02 17 6 -0.03 0.00 -0.01 0.04 -0.02 0.05 0.00 -0.01 0.02 18 6 0.00 0.00 0.00 -0.01 0.03 -0.03 -0.01 0.02 -0.02 19 6 0.05 0.00 0.00 -0.04 -0.02 0.01 0.01 0.00 0.00 20 6 0.02 0.03 0.00 0.06 0.04 0.00 -0.05 0.02 -0.01 21 6 -0.07 -0.05 0.00 -0.04 -0.07 -0.01 0.03 -0.02 0.00 22 6 -0.08 0.03 0.01 -0.05 0.04 0.02 -0.02 -0.03 -0.02 23 6 0.07 0.02 0.02 -0.01 0.02 0.02 0.05 0.04 0.04 24 6 0.00 -0.01 -0.01 -0.04 -0.02 -0.04 -0.03 -0.03 -0.06 25 6 0.01 0.00 0.01 0.05 0.01 0.05 -0.02 0.01 0.01 26 6 0.02 0.01 -0.03 0.04 0.01 -0.06 0.01 -0.01 0.04 27 6 -0.01 -0.01 0.00 0.00 -0.02 0.03 0.04 0.03 -0.07 28 6 0.08 0.00 0.00 0.00 0.00 0.00 -0.04 -0.03 0.04 29 6 -0.02 0.00 0.01 -0.06 0.07 -0.04 0.01 0.01 -0.01 30 6 -0.02 0.00 0.00 -0.07 -0.10 0.02 -0.02 0.01 0.00 31 6 0.10 0.02 0.00 0.02 0.03 0.01 -0.07 -0.06 -0.01 32 6 -0.03 0.04 0.02 0.02 -0.02 -0.01 0.05 0.03 0.02 33 6 -0.02 -0.04 -0.04 0.01 0.00 0.00 -0.06 0.02 0.01 34 6 0.02 0.00 -0.01 0.05 0.02 0.05 -0.03 -0.01 -0.01 35 6 0.00 0.01 0.06 -0.03 0.00 -0.02 0.07 -0.01 0.02 36 6 -0.05 0.00 -0.03 -0.03 0.00 0.03 -0.06 0.01 -0.01 37 6 0.01 0.00 0.01 0.06 0.03 -0.07 0.05 0.00 -0.01 38 6 -0.03 -0.03 0.03 0.05 -0.02 0.02 0.06 0.00 0.00 39 6 -0.05 0.04 -0.03 0.00 -0.04 0.02 -0.08 0.00 0.01 40 6 0.08 0.01 0.00 0.03 0.05 -0.01 0.04 0.03 0.00 41 6 0.04 -0.08 0.00 -0.04 -0.01 0.00 -0.04 -0.05 -0.01 42 6 0.02 0.04 0.03 0.08 0.03 0.02 0.07 0.07 0.04 43 6 -0.08 -0.01 -0.02 -0.05 -0.06 -0.06 -0.11 -0.04 -0.04 44 6 0.09 0.01 0.00 0.03 0.03 0.03 -0.02 0.04 0.06 45 6 -0.07 0.00 0.01 0.01 0.01 0.05 0.06 -0.01 -0.01 46 6 -0.07 0.01 0.00 -0.01 0.01 -0.04 -0.06 0.00 0.00 47 6 0.12 0.01 -0.02 0.03 0.01 -0.02 0.00 -0.03 0.07 48 6 -0.06 0.01 0.00 -0.03 -0.04 0.05 0.11 0.03 -0.04 49 6 -0.02 0.07 -0.04 0.06 0.04 -0.03 -0.07 -0.06 0.04 50 6 0.01 -0.13 0.02 -0.03 0.00 0.00 0.05 0.06 -0.01 51 6 -0.12 0.02 0.00 -0.04 -0.12 -0.01 0.06 0.05 0.00 52 6 0.04 -0.02 -0.01 0.00 0.14 0.07 -0.15 -0.02 -0.02 53 6 0.01 -0.04 -0.03 -0.09 -0.02 -0.02 0.09 0.06 0.05 54 6 -0.02 0.02 0.03 0.07 -0.02 -0.03 0.03 -0.03 -0.06 55 6 0.02 -0.01 -0.02 0.03 0.03 0.17 -0.12 0.01 -0.02 56 6 0.08 -0.01 0.02 0.04 0.02 -0.17 0.11 -0.01 0.01 57 6 -0.02 0.04 -0.09 0.06 -0.02 0.02 -0.04 0.03 -0.06 58 6 0.02 -0.06 0.06 -0.10 -0.03 0.03 -0.07 -0.07 0.06 59 6 0.05 -0.02 0.01 0.03 0.14 -0.07 0.16 0.00 -0.01 60 6 -0.14 0.00 0.00 -0.04 -0.11 0.02 -0.03 -0.02 0.00 61 6 0.03 0.15 0.02 0.09 -0.03 0.00 0.00 0.09 0.02 62 6 0.01 -0.10 -0.04 -0.02 0.02 0.01 0.00 -0.08 -0.04 63 6 0.04 -0.01 -0.01 -0.04 0.06 0.06 0.11 -0.06 -0.04 64 6 -0.10 0.02 -0.01 0.06 -0.03 -0.03 0.01 0.04 0.06 65 6 0.00 -0.01 -0.03 -0.03 0.00 0.01 0.00 -0.01 -0.01 66 6 0.00 -0.02 0.07 -0.04 0.01 -0.01 0.00 0.01 -0.04 67 6 -0.12 0.01 -0.01 0.06 -0.02 0.03 0.00 -0.03 0.06 68 6 0.06 0.02 -0.01 -0.05 0.05 -0.05 -0.10 0.04 -0.03 69 6 -0.01 -0.15 0.08 -0.02 0.02 -0.01 0.01 0.10 -0.06 70 6 0.01 0.17 -0.04 0.11 -0.03 0.01 -0.01 -0.13 0.03 71 6 0.13 0.02 0.00 -0.07 0.13 0.01 -0.05 0.04 0.00 72 6 -0.02 -0.04 -0.02 0.00 -0.14 -0.06 0.15 -0.02 -0.01 73 6 0.00 0.03 0.04 0.11 -0.01 -0.01 -0.01 -0.10 -0.08 74 6 -0.02 -0.01 -0.02 -0.14 0.01 0.01 0.01 0.06 0.12 75 6 0.00 -0.01 -0.05 0.03 -0.03 -0.16 0.13 0.00 0.00 76 6 -0.07 -0.01 0.05 0.04 -0.02 0.15 -0.11 0.00 0.00 77 6 -0.02 -0.05 0.09 -0.15 0.01 0.00 0.00 -0.06 0.11 78 6 0.02 0.09 -0.10 0.10 -0.01 0.01 0.00 0.11 -0.11 79 6 -0.05 -0.05 0.03 0.01 -0.12 0.06 -0.16 0.03 -0.01 80 6 0.11 0.01 0.00 -0.05 0.11 -0.02 0.03 -0.03 0.00 81 6 -0.05 -0.05 0.00 -0.02 0.03 0.00 0.04 -0.05 -0.01 82 6 0.01 0.02 0.01 0.06 -0.05 -0.02 -0.07 0.07 0.04 83 6 -0.06 0.02 0.01 0.01 -0.02 -0.02 -0.04 0.04 0.04 84 6 0.01 0.00 0.01 -0.04 0.03 0.03 0.03 -0.04 -0.06 85 6 0.08 0.00 0.01 -0.02 -0.01 -0.05 -0.06 0.00 -0.02 86 6 0.07 0.00 -0.01 -0.02 -0.01 0.05 0.06 0.00 0.01 87 6 0.01 0.00 0.00 -0.01 0.02 -0.04 -0.04 0.04 -0.07 88 6 -0.08 0.00 0.01 0.02 -0.01 0.00 0.04 -0.03 0.03 89 6 0.04 0.07 -0.04 0.05 -0.06 0.04 0.06 -0.07 0.04 90 6 -0.03 -0.13 0.02 -0.02 0.04 0.00 -0.04 0.07 -0.01 91 6 -0.10 0.01 0.00 0.04 -0.04 -0.01 0.06 -0.06 -0.01 92 6 0.02 0.06 0.03 0.02 0.00 0.00 -0.05 0.03 0.02 93 6 -0.04 -0.01 -0.02 -0.08 0.04 0.03 -0.08 0.06 0.05 94 6 0.02 0.01 0.01 0.06 0.01 0.02 -0.04 -0.03 -0.07 95 6 -0.01 0.01 0.05 -0.03 0.00 0.01 -0.07 0.00 0.01 96 6 0.04 -0.01 -0.01 -0.03 0.00 -0.02 0.06 0.00 0.00 97 6 0.03 0.04 -0.09 0.06 0.00 0.00 0.03 0.03 -0.06 98 6 -0.04 -0.04 0.05 -0.09 0.04 -0.03 0.07 -0.08 0.07 99 6 0.05 0.04 -0.03 0.01 0.02 -0.01 0.07 -0.01 0.01 100 6 -0.07 0.01 0.00 0.04 -0.05 0.01 -0.04 0.05 0.00 101 6 0.04 -0.03 0.00 -0.05 0.09 0.01 -0.03 -0.02 0.00 102 6 0.05 0.01 0.00 -0.06 -0.05 -0.03 0.01 -0.03 -0.02 103 6 0.00 0.00 0.00 0.07 0.01 0.01 0.06 0.03 0.02 104 6 -0.01 -0.01 -0.01 -0.05 0.00 0.01 -0.02 -0.02 -0.03 105 6 -0.03 0.01 0.01 0.06 -0.01 -0.05 0.01 0.01 0.01 106 6 -0.02 0.01 -0.03 0.05 -0.02 0.07 -0.01 -0.01 0.03 107 6 0.00 -0.02 0.04 -0.07 0.01 -0.03 0.02 0.01 -0.03 108 6 0.03 0.02 -0.02 0.08 0.00 0.01 -0.04 -0.02 0.02 109 6 0.01 0.00 0.00 -0.07 -0.06 0.04 -0.01 0.02 -0.01 110 6 0.03 0.00 0.00 -0.07 0.11 -0.02 0.03 0.00 0.00 111 6 0.05 -0.03 0.00 0.08 -0.06 0.00 -0.07 0.02 0.00 112 6 -0.06 0.04 0.01 -0.01 0.03 0.01 -0.01 -0.03 -0.02 113 6 0.05 -0.03 -0.02 0.00 0.02 0.01 0.06 0.02 0.02 114 6 0.02 -0.01 -0.04 0.04 -0.02 -0.04 0.04 -0.01 -0.01 115 6 -0.04 0.02 0.06 -0.04 0.01 0.06 0.02 0.00 0.00 116 6 -0.07 0.01 -0.06 -0.06 0.02 -0.07 0.00 0.00 0.02 117 6 0.02 0.00 0.01 0.05 -0.03 0.07 -0.04 0.01 -0.02 118 6 0.03 -0.02 0.03 0.03 0.03 -0.03 -0.06 0.00 0.01 119 6 -0.06 0.01 0.00 -0.03 0.02 -0.01 -0.01 0.00 0.00 120 6 0.01 0.02 0.00 0.06 -0.05 0.00 0.05 0.02 -0.01 121 6 0.00 0.02 0.00 -0.03 -0.07 -0.01 0.00 -0.01 0.00 122 6 -0.01 -0.01 0.00 -0.01 0.06 0.03 -0.04 0.01 0.01 123 6 0.02 0.00 -0.03 0.01 0.01 0.07 -0.02 0.00 -0.01 124 6 0.00 0.00 0.04 0.03 0.01 -0.06 0.02 0.00 -0.02 125 6 -0.01 0.02 -0.01 -0.01 0.07 -0.03 0.02 -0.01 0.01 126 6 -0.01 -0.01 0.00 -0.04 -0.08 0.01 0.01 0.01 0.00 127 6 -0.02 0.00 0.00 -0.01 -0.01 -0.02 0.00 -0.02 -0.02 128 6 0.05 0.01 0.03 0.02 0.01 0.03 -0.01 0.02 0.02 129 6 0.04 0.00 -0.02 0.03 0.02 -0.05 0.00 -0.01 0.02 130 6 0.00 -0.01 0.00 -0.01 -0.03 0.03 0.01 0.02 -0.02 131 1 -0.01 -0.03 0.00 0.00 0.06 -0.01 -0.03 0.01 -0.01 132 1 -0.07 -0.09 0.00 0.03 0.05 -0.04 -0.08 -0.13 -0.03 133 1 0.05 0.01 0.01 -0.03 -0.04 0.00 0.07 0.03 0.16 134 1 0.07 0.02 -0.08 -0.02 -0.04 0.01 -0.09 -0.02 0.18 135 1 -0.01 0.02 0.00 -0.01 0.08 0.01 0.03 -0.02 0.00 136 1 -0.06 -0.08 0.02 0.03 0.06 0.04 0.09 0.12 -0.03 137 1 0.12 -0.19 -0.19 0.01 -0.05 -0.05 -0.05 0.05 0.02 138 1 -0.05 -0.06 -0.14 -0.03 -0.01 -0.07 -0.05 0.00 -0.04 139 1 0.04 0.01 -0.01 -0.02 0.01 0.06 0.05 0.01 -0.05 140 1 0.09 -0.12 0.13 0.01 -0.04 0.07 0.05 -0.04 0.01 141 1 0.06 -0.11 0.02 0.02 -0.04 0.03 0.07 -0.14 -0.03 142 1 -0.02 -0.07 -0.01 -0.01 -0.05 0.01 0.03 0.00 -0.01 143 1 -0.05 0.02 0.03 -0.02 0.04 0.01 -0.07 0.03 0.16 144 1 -0.08 0.03 -0.09 0.01 0.03 0.02 0.08 -0.03 0.17 145 1 0.01 0.00 0.00 -0.02 -0.08 -0.01 -0.03 -0.01 0.00 146 1 0.06 -0.11 0.02 0.00 -0.02 -0.05 -0.08 0.14 -0.03 147 1 -0.12 -0.16 -0.15 0.06 0.09 0.10 0.05 0.04 0.02 148 1 0.05 -0.09 -0.15 -0.02 0.02 0.09 0.06 -0.02 -0.05 149 1 -0.03 0.00 0.00 -0.02 0.00 -0.07 -0.04 0.01 -0.04 150 1 -0.09 -0.10 0.12 0.04 0.07 -0.10 -0.05 -0.04 0.02 151 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 152 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 153 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 154 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 1 -0.02 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 0.00 158 1 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.00 -0.03 159 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 -0.02 160 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 161 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.00 0.01 -0.01 0.00 -0.02 0.00 0.00 0.02 -0.01 164 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 165 1 0.01 0.00 0.00 0.00 0.00 0.00 0.03 0.01 -0.01 166 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 366 367 368 A A A Frequencies -- 1395.7394 1398.3839 1400.2243 Red. masses -- 9.8792 9.5316 8.7648 Frc consts -- 11.3391 10.9817 10.1248 %ModelSys -- 25.2263 20.6016 15.9206 %RealSys -- 74.7737 79.3984 84.0794 IR Inten -- 0.0401 0.7408 0.0417 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.03 -0.04 0.00 0.01 -0.01 0.00 2 6 -0.02 -0.03 -0.01 0.01 0.04 0.02 0.03 0.01 0.02 3 6 0.02 -0.02 -0.02 -0.01 -0.03 -0.03 -0.08 0.03 0.01 4 6 -0.06 0.03 0.04 0.12 0.01 0.06 -0.13 -0.01 -0.05 5 6 0.02 -0.01 0.02 -0.04 0.01 -0.01 0.03 -0.01 -0.03 6 6 0.02 0.00 -0.01 0.03 0.00 -0.01 0.01 -0.01 0.04 7 6 -0.02 0.03 -0.06 -0.08 -0.03 0.08 -0.01 0.00 0.01 8 6 0.11 -0.05 0.03 0.03 0.04 -0.05 0.02 0.01 -0.01 9 6 -0.06 -0.04 0.03 0.00 -0.01 0.01 0.00 0.02 -0.01 10 6 0.00 0.04 -0.01 -0.04 0.02 0.00 0.00 -0.02 0.00 11 6 0.09 -0.02 -0.01 0.07 0.02 0.00 -0.01 -0.01 0.00 12 6 -0.05 0.00 0.00 -0.05 -0.01 -0.01 -0.05 -0.01 0.00 13 6 0.02 0.02 0.02 0.03 0.02 0.01 0.00 0.01 0.01 14 6 0.03 -0.01 -0.03 0.02 -0.01 -0.01 0.03 -0.01 -0.02 15 6 -0.13 -0.01 -0.03 -0.05 0.01 0.02 -0.04 0.00 -0.01 16 6 -0.03 0.00 0.03 0.13 0.00 0.00 0.05 0.00 0.01 17 6 0.01 0.02 -0.02 -0.05 0.00 -0.01 0.01 0.03 -0.05 18 6 -0.03 -0.03 0.03 -0.03 -0.01 0.00 -0.04 -0.05 0.05 19 6 0.06 -0.04 0.02 0.09 0.03 -0.01 0.05 -0.04 0.02 20 6 0.06 0.02 0.00 -0.09 -0.02 0.00 -0.05 0.03 -0.02 21 6 -0.07 0.02 0.00 0.00 0.04 0.00 0.08 -0.04 0.00 22 6 0.03 0.01 0.01 -0.03 -0.03 -0.02 0.14 0.02 0.01 23 6 -0.03 -0.02 -0.02 -0.01 0.11 0.10 -0.13 -0.04 -0.03 24 6 -0.06 0.00 -0.01 -0.06 -0.04 -0.07 0.02 0.02 0.03 25 6 0.06 -0.01 -0.05 -0.03 -0.01 -0.04 0.09 0.01 0.09 26 6 0.01 -0.01 0.07 -0.05 0.02 -0.05 0.01 0.00 -0.04 27 6 -0.06 0.00 0.02 0.17 0.02 -0.06 -0.05 0.00 0.01 28 6 0.03 -0.03 0.04 0.04 -0.07 0.06 -0.03 0.02 -0.01 29 6 -0.06 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-0.07 0.03 -0.04 48 6 -0.07 0.02 -0.03 0.03 0.07 -0.07 -0.02 -0.04 0.04 49 6 0.01 0.12 -0.07 -0.08 0.06 -0.03 0.09 0.00 -0.01 50 6 0.11 -0.12 0.02 -0.03 -0.06 0.01 -0.01 0.00 0.00 51 6 -0.05 0.10 0.01 0.04 0.03 0.01 0.00 0.00 0.00 52 6 0.04 -0.02 -0.01 0.04 -0.03 -0.01 0.02 0.03 0.02 53 6 0.01 -0.04 -0.04 -0.03 -0.07 -0.07 -0.04 -0.03 -0.03 54 6 -0.10 0.03 0.05 -0.01 0.03 0.05 0.01 0.03 0.06 55 6 0.03 -0.02 -0.08 0.01 0.00 0.01 0.00 -0.01 -0.02 56 6 -0.03 0.00 0.03 -0.01 0.00 -0.02 -0.09 0.01 -0.05 57 6 -0.05 -0.03 0.06 0.03 -0.03 0.06 0.06 -0.05 0.12 58 6 0.06 0.03 -0.04 -0.02 0.07 -0.06 0.02 0.06 -0.06 59 6 -0.03 0.01 0.00 -0.02 0.02 -0.01 -0.07 0.05 -0.02 60 6 -0.01 0.00 0.00 -0.01 -0.04 0.00 0.07 -0.11 0.02 61 6 -0.07 0.00 0.00 0.01 -0.04 -0.01 -0.03 0.00 0.00 62 6 0.04 0.02 0.01 0.01 0.14 0.06 -0.06 0.01 0.00 63 6 -0.03 0.02 0.01 -0.03 -0.10 -0.08 0.09 -0.01 -0.01 64 6 -0.01 0.03 0.05 -0.01 0.06 0.09 -0.13 0.02 -0.01 65 6 0.06 -0.01 0.00 -0.02 -0.02 -0.07 0.11 -0.01 0.00 66 6 0.02 0.00 0.00 -0.01 0.01 -0.03 0.03 0.00 0.00 67 6 0.04 0.05 -0.11 0.06 -0.03 0.05 -0.08 -0.02 0.05 68 6 -0.07 -0.01 0.02 -0.02 0.06 -0.05 0.01 0.05 -0.05 69 6 0.08 -0.02 0.01 -0.01 -0.12 0.07 -0.05 -0.01 0.01 70 6 -0.07 0.01 0.00 0.02 0.04 -0.02 0.01 0.00 0.00 71 6 -0.06 -0.09 -0.01 -0.04 0.04 0.00 0.01 0.02 0.00 72 6 0.03 0.01 0.00 -0.04 -0.03 -0.01 0.01 -0.05 -0.02 73 6 -0.04 0.01 0.01 0.00 0.08 0.07 0.03 0.00 0.01 74 6 0.07 -0.01 -0.01 -0.02 -0.03 -0.06 0.02 0.00 0.00 75 6 0.03 0.02 0.08 0.01 0.00 0.00 0.00 0.01 0.01 76 6 -0.02 0.01 -0.03 0.02 0.00 -0.01 -0.08 -0.01 0.06 77 6 0.05 0.00 -0.01 -0.01 0.04 -0.07 0.03 0.00 -0.01 78 6 -0.02 -0.01 0.01 -0.01 -0.08 0.08 0.07 -0.01 0.01 79 6 -0.01 0.01 -0.01 0.02 0.06 -0.03 -0.07 -0.05 0.03 80 6 -0.01 -0.01 0.00 0.00 -0.06 0.01 0.09 0.10 -0.02 81 6 0.11 -0.01 0.00 0.05 0.03 0.01 -0.02 -0.13 -0.01 82 6 0.00 -0.06 -0.03 -0.07 -0.06 -0.03 0.01 0.07 0.04 83 6 -0.01 0.04 0.04 0.06 0.10 0.10 -0.12 0.06 0.04 84 6 -0.03 0.00 0.00 0.07 -0.06 -0.08 0.06 -0.02 -0.03 85 6 -0.01 -0.03 -0.16 -0.06 0.01 0.02 0.02 0.01 0.05 86 6 0.00 -0.03 0.20 0.08 -0.02 0.04 0.09 0.00 -0.02 87 6 -0.07 0.02 -0.03 -0.15 0.05 -0.07 -0.04 0.02 -0.03 88 6 0.02 0.01 -0.02 -0.04 -0.07 0.08 -0.05 -0.04 0.03 89 6 0.01 -0.09 0.05 0.07 0.07 -0.04 0.09 -0.01 0.00 90 6 0.13 0.09 -0.02 -0.02 -0.05 0.01 -0.03 0.00 0.00 91 6 0.02 0.09 0.00 0.04 -0.03 -0.01 0.00 -0.04 -0.01 92 6 -0.05 -0.03 -0.01 0.00 0.06 0.03 0.01 0.08 0.04 93 6 0.02 0.03 0.02 0.01 -0.06 -0.06 -0.06 0.03 0.02 94 6 -0.10 -0.01 -0.04 0.03 0.03 0.04 0.01 -0.03 -0.05 95 6 0.01 -0.01 -0.03 -0.05 0.00 -0.01 -0.01 0.01 0.07 96 6 0.03 -0.01 0.03 0.00 0.00 0.00 0.03 0.00 -0.04 97 6 -0.05 0.02 -0.04 -0.02 -0.03 0.06 0.07 0.04 -0.10 98 6 0.06 -0.02 0.02 0.03 0.06 -0.06 0.00 -0.06 0.06 99 6 -0.04 -0.04 0.02 -0.03 -0.08 0.04 0.03 0.03 -0.02 100 6 -0.04 0.11 -0.01 -0.07 0.05 -0.01 -0.10 0.00 0.00 101 6 -0.08 0.01 0.00 0.00 0.05 0.00 0.08 0.04 0.00 102 6 0.02 -0.01 -0.01 0.00 -0.03 -0.01 0.12 -0.04 -0.02 103 6 0.03 0.01 0.02 -0.01 -0.03 -0.03 -0.05 -0.02 -0.01 104 6 -0.08 -0.02 -0.02 -0.07 0.03 0.06 -0.14 0.02 0.05 105 6 0.05 0.00 0.04 0.01 -0.01 -0.03 0.08 -0.02 -0.09 106 6 0.01 0.01 -0.08 0.02 0.01 -0.05 -0.01 0.00 0.03 107 6 -0.01 -0.04 0.07 0.10 -0.03 0.06 0.00 0.00 0.01 108 6 0.11 0.04 -0.04 -0.04 0.04 -0.04 0.04 -0.01 0.01 109 6 -0.06 -0.01 0.02 0.01 0.01 0.00 -0.02 0.05 -0.02 110 6 -0.10 -0.04 0.01 0.03 -0.03 0.00 0.03 -0.07 0.01 111 6 0.08 0.01 0.01 -0.10 0.03 0.00 -0.02 0.03 0.00 112 6 -0.04 0.00 0.00 0.04 -0.03 -0.01 -0.05 0.01 0.00 113 6 0.03 -0.04 -0.03 0.00 0.01 0.01 0.06 -0.04 -0.03 114 6 0.10 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 115 6 -0.11 0.02 0.03 0.07 -0.01 0.00 -0.02 0.00 0.01 116 6 -0.05 0.01 -0.03 -0.10 0.01 0.01 0.06 -0.01 0.00 117 6 0.04 0.01 -0.01 0.05 0.00 0.00 -0.08 0.02 -0.03 118 6 -0.04 -0.06 0.05 0.04 0.01 -0.01 -0.02 -0.05 0.05 119 6 0.05 0.04 -0.03 -0.08 0.02 0.00 0.04 0.04 -0.02 120 6 0.07 -0.04 0.00 0.08 -0.03 0.00 -0.03 -0.03 0.01 121 6 -0.01 -0.03 0.00 -0.03 -0.03 0.00 0.00 0.00 0.00 122 6 -0.02 0.04 0.02 0.00 0.04 0.02 0.02 -0.01 -0.01 123 6 0.03 0.00 -0.02 0.03 0.00 -0.02 0.03 0.01 0.02 124 6 0.00 0.00 0.01 -0.04 0.00 0.00 0.01 0.00 -0.04 125 6 -0.05 0.05 -0.03 0.01 -0.01 0.01 -0.01 -0.03 0.01 126 6 0.00 -0.04 0.01 0.05 0.02 0.00 0.00 0.02 -0.01 127 6 0.01 -0.02 -0.02 -0.02 0.02 0.01 0.00 -0.01 0.00 128 6 0.03 0.01 0.03 -0.03 0.00 -0.01 0.02 0.00 0.01 129 6 0.02 -0.02 0.02 0.03 0.00 -0.02 0.00 -0.03 0.05 130 6 -0.02 0.02 -0.02 0.03 -0.03 0.02 -0.03 0.05 -0.05 131 1 0.02 -0.04 -0.03 0.05 -0.06 -0.05 0.01 0.00 0.02 132 1 -0.06 -0.11 -0.04 -0.04 -0.04 -0.02 0.06 0.10 0.02 133 1 0.08 0.00 0.06 0.08 0.02 0.08 0.13 0.01 0.21 134 1 0.01 -0.01 0.02 -0.10 -0.01 0.11 -0.05 -0.03 0.08 135 1 -0.01 -0.02 0.05 0.04 -0.08 0.02 -0.08 0.09 -0.06 136 1 -0.08 -0.16 0.06 0.06 0.02 -0.02 0.00 0.03 -0.02 137 1 0.01 0.01 -0.02 -0.02 0.01 0.02 0.05 -0.07 -0.08 138 1 0.08 0.07 0.08 -0.06 -0.03 -0.04 -0.01 -0.02 -0.05 139 1 0.06 0.01 -0.04 0.08 0.06 -0.07 -0.02 -0.07 0.07 140 1 0.01 -0.03 0.00 0.05 -0.02 0.05 0.07 -0.12 0.07 141 1 -0.04 0.12 0.03 0.03 -0.03 -0.03 0.06 -0.11 -0.03 142 1 0.02 0.04 0.03 -0.04 -0.04 -0.04 0.04 0.03 -0.01 143 1 0.06 0.00 -0.06 -0.12 0.03 0.13 0.12 -0.02 -0.19 144 1 0.03 0.00 0.00 0.08 -0.03 0.08 -0.04 0.03 -0.05 145 1 -0.01 0.02 -0.05 -0.05 -0.08 0.03 -0.05 -0.04 0.04 146 1 -0.07 0.16 -0.06 -0.02 -0.04 -0.01 0.00 -0.03 0.02 147 1 0.02 0.00 0.03 0.02 -0.01 0.01 0.06 0.06 0.09 148 1 0.08 -0.09 -0.09 0.03 -0.04 -0.03 0.00 0.01 0.04 149 1 0.04 0.00 0.03 -0.10 0.07 -0.08 0.00 0.06 -0.05 150 1 0.00 0.03 0.00 -0.09 -0.05 0.09 0.07 0.11 -0.06 151 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 152 6 -0.01 0.00 0.01 -0.01 0.00 0.02 -0.01 0.00 0.02 153 6 -0.01 0.00 0.00 -0.02 -0.01 0.00 -0.01 0.00 0.00 154 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 156 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 157 1 0.02 0.01 0.00 0.05 0.02 -0.01 0.02 0.01 0.00 158 1 0.02 0.00 -0.03 0.04 0.01 -0.07 0.02 0.00 -0.03 159 1 -0.01 -0.01 -0.02 -0.03 -0.02 -0.05 -0.01 -0.01 -0.02 160 1 -0.01 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 -0.01 161 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 163 1 0.00 0.03 -0.01 -0.01 0.05 -0.04 0.00 0.06 -0.02 164 1 -0.01 0.00 0.00 -0.04 0.00 0.00 -0.01 0.01 0.00 165 1 0.03 0.01 -0.01 0.07 0.02 -0.02 0.05 0.01 -0.01 166 1 0.01 0.00 -0.03 0.03 -0.01 -0.05 0.02 0.01 -0.03 369 370 371 A A A Frequencies -- 1401.0156 1401.1727 1404.1062 Red. masses -- 8.6338 9.0356 9.1415 Frc consts -- 9.9848 10.4518 10.6186 %ModelSys -- 9.0858 12.1818 8.6355 %RealSys -- 90.9142 87.8182 91.3645 IR Inten -- 0.3821 0.1918 0.3116 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.03 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 2 6 0.03 0.00 0.01 0.01 0.02 0.01 -0.01 0.00 0.00 3 6 -0.13 0.02 0.00 0.00 0.02 0.02 0.02 0.00 0.00 4 6 0.06 -0.01 -0.01 -0.05 -0.01 -0.03 -0.08 0.01 -0.01 5 6 -0.03 0.00 0.01 0.02 -0.01 -0.05 0.03 -0.01 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0.01 164 1 0.02 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 165 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.02 0.02 166 1 0.00 0.01 0.00 0.00 0.00 0.01 -0.01 0.00 0.03 378 379 380 A A A Frequencies -- 1417.8188 1420.0497 1420.3121 Red. masses -- 8.6267 8.0443 5.2197 Frc consts -- 10.2174 9.5575 6.2039 %ModelSys -- 14.3637 20.5572 9.4405 %RealSys -- 85.6363 79.4428 90.5595 IR Inten -- 0.3012 0.2295 1.5797 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.06 -0.01 0.04 -0.01 0.01 -0.02 -0.02 -0.01 2 6 -0.03 0.04 0.01 -0.03 -0.03 -0.02 0.01 -0.02 -0.01 3 6 0.05 -0.01 0.01 -0.02 -0.02 -0.03 -0.06 0.04 0.02 4 6 0.06 0.00 0.02 0.05 0.02 0.04 0.05 0.00 0.01 5 6 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.01 6 6 -0.01 0.01 0.00 0.00 0.00 -0.02 -0.01 0.01 -0.04 7 6 0.03 0.00 -0.01 -0.04 -0.01 0.03 -0.02 0.00 0.01 8 6 0.06 -0.02 0.00 -0.03 0.02 -0.01 0.00 0.01 -0.01 9 6 -0.01 0.00 0.01 0.03 -0.01 0.00 -0.01 -0.04 0.02 10 6 -0.02 0.01 0.00 -0.02 0.03 0.00 -0.01 0.02 -0.01 11 6 0.06 0.03 0.00 0.02 0.05 0.00 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1 -0.11 0.17 0.00 -0.02 0.13 0.01 -0.15 0.25 0.02 142 1 -0.07 -0.01 -0.02 0.11 0.19 0.10 0.10 0.13 0.07 143 1 -0.06 0.02 0.10 -0.05 0.01 0.07 -0.05 0.01 0.09 144 1 -0.01 -0.01 0.00 0.06 -0.02 0.09 0.08 -0.04 0.14 145 1 -0.07 -0.08 0.04 0.02 -0.03 0.01 0.08 0.09 -0.08 146 1 -0.03 0.03 -0.02 0.04 -0.10 0.01 -0.03 0.06 -0.03 147 1 0.04 0.11 0.10 -0.02 0.03 0.02 0.12 0.13 0.13 148 1 -0.07 0.09 0.16 -0.09 0.09 0.14 -0.11 0.08 0.17 149 1 0.04 -0.02 0.03 0.10 -0.10 0.18 -0.02 0.01 -0.06 150 1 0.04 0.04 -0.06 0.02 -0.04 0.03 -0.03 -0.04 0.01 151 6 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 152 6 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 0.01 153 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 154 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.01 0.00 0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 156 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 158 1 0.01 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.02 159 1 0.00 0.00 -0.01 0.01 0.01 0.02 -0.01 -0.01 -0.02 160 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 0.00 161 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 -0.02 164 1 0.01 0.01 0.00 -0.01 0.00 0.00 -0.01 0.03 0.00 165 1 0.03 0.01 -0.01 -0.03 -0.01 0.01 0.03 0.01 -0.01 166 1 0.01 0.00 -0.01 -0.01 0.00 0.02 0.01 0.00 -0.01 381 382 383 A A A Frequencies -- 1421.3651 1421.7232 1425.3350 Red. masses -- 8.4198 8.2942 7.0345 Frc consts -- 10.0222 9.8777 8.4202 %ModelSys -- 10.4624 15.4388 24.5145 %RealSys -- 89.5376 84.5612 75.4855 IR Inten -- 0.0988 0.3786 0.6359 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 0.00 0.02 0.01 0.01 -0.03 0.03 0.00 2 6 0.04 0.02 0.02 0.00 -0.03 -0.01 0.01 -0.03 -0.01 3 6 -0.10 0.05 0.04 -0.05 0.00 -0.01 -0.03 0.03 0.02 4 6 -0.07 -0.03 -0.07 0.05 0.01 0.03 -0.03 -0.01 -0.04 5 6 0.06 -0.01 -0.02 -0.02 0.00 -0.02 0.01 -0.01 -0.04 6 6 -0.06 0.01 -0.02 0.01 0.00 -0.01 -0.01 0.00 0.04 7 6 0.05 0.03 -0.07 -0.04 -0.02 0.05 0.00 -0.01 0.01 8 6 0.11 -0.06 0.04 -0.01 0.04 -0.03 -0.01 -0.01 0.00 9 6 -0.04 0.00 0.01 0.01 0.01 -0.01 0.02 -0.01 0.00 10 6 0.00 0.01 0.00 -0.03 -0.02 0.01 -0.01 0.03 0.00 11 6 0.03 -0.03 0.00 0.10 0.04 0.00 -0.01 0.03 0.00 12 6 -0.02 0.02 0.01 0.04 -0.06 -0.04 0.07 -0.04 -0.02 13 6 -0.01 0.00 0.00 -0.01 -0.02 -0.02 -0.02 0.03 0.03 14 6 0.01 -0.01 -0.02 0.02 0.02 0.03 0.02 -0.01 -0.01 15 6 0.02 0.00 0.00 -0.06 0.00 -0.01 -0.09 -0.02 -0.07 16 6 0.00 0.00 0.02 0.04 0.00 0.02 -0.02 0.00 0.04 17 6 -0.03 0.00 -0.01 0.00 -0.04 0.07 0.02 0.00 0.00 18 6 0.01 0.02 -0.02 -0.01 0.03 -0.03 -0.03 -0.02 0.01 19 6 0.05 0.01 0.00 -0.05 0.04 -0.03 0.03 -0.04 0.02 20 6 -0.07 -0.01 0.00 -0.04 0.00 0.00 0.08 0.06 0.00 21 6 0.05 -0.04 -0.01 0.03 -0.05 0.00 -0.06 -0.07 -0.01 22 6 0.09 0.00 0.00 0.00 0.03 0.01 -0.02 -0.01 -0.01 23 6 0.01 0.01 0.02 0.06 -0.03 -0.02 0.07 0.00 0.01 24 6 0.01 -0.06 -0.10 -0.05 0.02 0.03 -0.05 -0.01 -0.01 25 6 0.01 0.02 0.08 0.02 -0.01 -0.02 0.05 0.01 0.04 26 6 -0.01 -0.02 0.08 0.01 0.01 -0.03 0.03 0.00 -0.03 27 6 -0.02 0.04 -0.09 0.02 0.00 0.00 -0.05 -0.01 0.03 28 6 -0.02 0.01 0.00 0.01 0.02 -0.01 0.04 0.02 -0.03 29 6 -0.07 0.00 0.00 0.00 -0.05 0.03 -0.03 0.01 0.00 30 6 -0.05 0.07 -0.01 -0.06 0.01 0.00 -0.03 -0.02 0.00 31 6 0.06 0.03 0.01 0.00 0.00 0.00 0.08 0.01 0.00 32 6 0.08 -0.08 -0.03 0.11 -0.03 -0.01 -0.09 0.00 0.00 33 6 -0.01 -0.01 -0.01 -0.09 0.06 0.05 0.01 0.02 0.01 34 6 -0.03 0.01 0.01 -0.04 -0.01 -0.01 0.05 0.03 0.07 35 6 0.02 -0.01 -0.01 0.14 -0.01 -0.02 0.01 -0.01 -0.03 36 6 0.02 0.01 -0.05 -0.13 0.00 0.04 -0.01 0.00 0.01 37 6 0.00 0.01 -0.01 0.04 0.02 -0.05 0.02 0.00 -0.01 38 6 -0.02 -0.03 0.02 0.09 -0.06 0.06 -0.04 0.03 -0.02 39 6 -0.06 0.10 -0.05 -0.08 0.03 -0.01 0.04 -0.04 0.02 40 6 -0.01 -0.03 0.01 -0.03 0.01 0.00 0.03 0.05 -0.01 41 6 -0.01 -0.08 -0.02 0.08 -0.03 0.00 -0.10 0.02 0.00 42 6 0.00 0.12 0.06 -0.04 0.02 0.01 0.04 0.03 0.02 43 6 -0.07 -0.04 -0.03 -0.05 0.03 0.02 -0.08 -0.02 -0.02 44 6 -0.04 0.02 0.04 0.09 -0.02 -0.04 0.02 0.01 0.02 45 6 0.05 0.00 0.00 -0.07 0.01 0.01 0.01 0.00 -0.01 46 6 -0.04 0.00 0.02 0.07 -0.01 0.06 0.01 0.00 0.00 47 6 0.07 -0.01 0.01 -0.09 0.02 -0.04 0.04 0.01 -0.02 48 6 0.09 0.03 -0.03 0.00 -0.02 0.02 -0.04 -0.01 0.02 49 6 -0.01 -0.11 0.07 0.04 -0.01 0.00 0.02 -0.01 0.00 50 6 -0.01 0.03 -0.01 -0.11 0.06 -0.01 -0.03 0.01 0.00 51 6 -0.01 0.05 0.01 0.15 -0.04 0.00 -0.03 -0.02 0.00 52 6 -0.06 -0.02 0.00 0.05 0.04 0.03 0.11 0.02 0.02 53 6 -0.06 0.02 0.00 -0.13 -0.01 -0.02 -0.03 -0.03 -0.03 54 6 -0.03 0.04 0.07 0.00 0.00 -0.01 0.06 -0.01 -0.02 55 6 0.01 -0.02 -0.05 -0.09 0.00 0.02 -0.08 0.02 0.06 56 6 0.03 0.01 -0.05 0.09 0.01 -0.05 -0.05 0.01 -0.06 57 6 -0.02 -0.04 0.09 0.03 0.00 0.00 0.06 -0.02 0.03 58 6 0.05 -0.01 -0.01 0.07 0.00 -0.01 -0.10 -0.01 0.01 59 6 0.08 -0.01 0.01 0.00 -0.03 0.02 0.07 0.07 -0.04 60 6 -0.01 -0.01 0.00 -0.08 0.03 0.00 0.08 -0.08 0.01 61 6 0.00 -0.02 0.00 0.00 0.03 0.00 0.00 0.00 0.00 62 6 0.11 0.01 0.01 0.04 -0.04 -0.01 0.00 -0.01 0.00 63 6 -0.09 0.01 0.01 0.00 0.06 0.05 0.08 -0.03 -0.02 64 6 0.03 0.00 0.01 -0.10 -0.03 -0.07 -0.01 0.01 0.02 65 6 0.01 0.00 -0.01 0.01 0.00 0.02 -0.01 0.01 -0.01 66 6 -0.06 0.00 0.01 -0.02 0.01 -0.02 0.00 -0.01 0.02 67 6 0.00 0.00 0.02 0.11 0.02 -0.05 -0.03 0.01 -0.02 68 6 0.06 -0.02 0.02 0.07 -0.04 0.04 0.03 -0.02 0.02 69 6 -0.10 0.00 0.00 -0.05 0.02 -0.01 0.01 0.03 -0.01 70 6 -0.02 0.02 0.00 -0.02 -0.05 0.00 0.00 -0.02 0.00 71 6 0.09 -0.03 0.00 -0.11 -0.06 0.00 0.02 -0.02 0.00 72 6 -0.02 -0.01 -0.01 -0.07 0.05 0.03 -0.10 0.04 0.02 73 6 0.10 -0.02 -0.01 0.04 0.03 0.02 0.00 0.01 0.01 74 6 0.03 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 75 6 -0.05 0.02 0.03 0.08 0.01 0.05 0.08 0.01 0.07 76 6 0.08 -0.03 0.07 -0.03 0.00 -0.01 0.05 0.01 -0.07 77 6 -0.08 0.01 -0.01 -0.04 -0.01 0.02 0.00 0.00 0.00 78 6 -0.13 0.01 0.00 -0.06 -0.01 0.00 0.00 -0.02 0.02 79 6 0.05 0.02 -0.02 0.06 -0.02 0.01 -0.06 0.08 -0.04 80 6 -0.07 -0.01 0.00 0.06 0.03 0.00 -0.10 -0.07 0.01 81 6 0.07 0.09 0.01 -0.07 0.02 0.01 0.10 0.01 0.00 82 6 -0.03 -0.11 -0.05 0.02 -0.06 -0.03 -0.03 0.04 0.02 83 6 0.03 0.01 0.00 -0.03 -0.02 -0.03 -0.06 0.01 0.01 84 6 -0.02 0.03 0.06 0.07 0.04 0.08 0.04 -0.01 -0.01 85 6 0.00 -0.01 -0.01 0.07 0.00 0.01 -0.01 0.00 -0.01 86 6 0.01 0.01 -0.05 -0.09 0.00 0.05 -0.01 0.00 0.00 87 6 -0.01 -0.03 0.08 -0.02 -0.02 0.05 0.05 -0.01 0.02 88 6 -0.01 -0.01 0.00 -0.02 0.01 -0.02 -0.03 0.03 -0.03 89 6 0.02 0.08 -0.05 -0.04 0.06 -0.04 -0.02 -0.01 0.01 90 6 -0.07 -0.05 0.02 0.08 0.02 0.00 0.03 0.02 0.00 91 6 0.04 -0.02 -0.01 0.03 -0.01 0.00 -0.07 0.01 0.00 92 6 0.14 0.06 0.03 -0.02 0.03 0.02 0.09 -0.02 -0.01 93 6 -0.12 0.01 0.02 0.05 -0.04 -0.03 0.03 -0.03 -0.02 94 6 -0.02 -0.03 -0.06 -0.03 -0.01 -0.04 -0.06 -0.01 -0.03 95 6 0.10 0.00 0.03 -0.08 0.00 -0.01 -0.01 -0.01 -0.04 96 6 -0.07 0.00 0.01 0.11 -0.01 0.04 0.01 0.00 0.02 97 6 0.01 0.03 -0.06 -0.04 0.02 -0.05 -0.07 -0.01 0.04 98 6 0.09 0.00 0.01 -0.03 0.00 0.00 0.10 -0.02 0.01 99 6 -0.10 -0.09 0.05 0.02 -0.03 0.01 -0.04 -0.04 0.02 100 6 -0.03 0.02 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-0.06 -0.09 0.01 137 1 0.03 -0.04 -0.03 0.06 -0.09 -0.09 0.11 -0.11 -0.08 138 1 0.01 -0.02 -0.02 -0.09 -0.04 -0.10 -0.07 -0.06 -0.09 139 1 -0.07 0.01 0.04 0.12 0.05 -0.18 0.02 0.03 -0.07 140 1 -0.06 0.06 -0.03 -0.08 0.12 -0.14 -0.02 0.07 -0.06 141 1 0.05 -0.11 -0.03 0.04 -0.01 0.00 -0.03 0.04 0.02 142 1 0.05 0.04 0.00 0.12 0.13 0.07 0.06 0.04 0.04 143 1 -0.03 0.03 0.14 -0.06 0.02 0.07 -0.03 0.02 0.02 144 1 0.03 -0.02 0.15 0.05 -0.02 0.08 -0.04 0.02 -0.02 145 1 -0.08 -0.06 0.02 -0.02 -0.02 0.01 -0.02 -0.07 0.03 146 1 -0.03 0.06 -0.02 -0.11 0.12 -0.02 0.06 -0.10 0.01 147 1 0.05 0.07 0.07 -0.02 -0.03 -0.04 -0.12 -0.11 -0.09 148 1 -0.05 0.05 0.08 0.09 -0.03 -0.08 0.07 -0.06 -0.09 149 1 0.03 -0.05 0.10 -0.14 0.07 -0.19 -0.01 0.03 -0.06 150 1 -0.12 -0.13 0.13 0.03 0.06 -0.10 0.03 0.06 -0.05 151 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.04 -0.15 152 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.03 0.18 153 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.12 -0.04 0.00 154 6 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.03 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.04 0.06 156 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.08 -0.03 -0.01 157 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.07 0.02 -0.01 158 1 -0.01 0.00 0.01 0.00 0.00 -0.01 0.12 0.01 -0.17 159 1 0.01 0.00 0.01 -0.01 -0.01 -0.01 -0.03 -0.03 -0.12 160 1 0.01 0.00 0.00 -0.03 -0.01 0.00 -0.06 -0.02 -0.02 161 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 0.01 0.03 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.04 163 1 0.00 0.00 0.00 0.00 0.03 -0.02 0.01 -0.04 0.03 164 1 0.00 -0.01 0.00 -0.03 0.02 0.00 0.18 0.08 0.03 165 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.33 0.08 -0.09 166 1 0.00 0.00 0.01 0.00 -0.01 0.01 0.06 0.01 -0.13 385 386 387 A A A Frequencies -- 1427.0437 1428.6681 1431.3193 Red. masses -- 4.4462 9.6200 10.9421 Frc consts -- 5.3347 11.5688 13.2076 %ModelSys -- 8.5606 15.8185 7.1227 %RealSys -- 91.4394 84.1815 92.8773 IR Inten -- 0.5818 0.5311 0.0167 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.04 0.00 -0.03 0.04 0.00 -0.01 0.08 0.01 2 6 -0.01 -0.01 -0.01 0.02 -0.02 0.00 -0.01 -0.07 -0.03 3 6 -0.05 0.04 0.02 0.01 0.00 0.00 0.03 -0.05 -0.04 4 6 0.02 0.00 0.01 0.03 0.00 0.02 0.02 0.03 0.05 5 6 0.01 0.00 0.00 0.01 0.00 0.04 0.01 0.00 0.06 6 6 -0.01 0.01 -0.03 -0.02 0.01 -0.06 -0.01 0.00 -0.07 7 6 0.00 0.00 0.00 0.01 0.01 -0.03 0.01 0.03 -0.06 8 6 0.04 -0.02 0.01 0.04 -0.01 0.01 0.03 -0.05 0.05 9 6 0.00 0.04 -0.02 0.01 -0.01 0.00 -0.01 -0.06 0.03 10 6 0.01 -0.01 0.00 -0.04 0.04 0.00 0.00 0.08 -0.02 11 6 -0.07 -0.04 0.00 0.05 0.04 0.01 0.01 0.06 0.01 12 6 0.01 0.01 0.00 -0.02 -0.04 -0.01 0.04 -0.07 -0.03 13 6 0.02 0.03 0.02 0.00 -0.02 -0.02 -0.02 -0.06 -0.07 14 6 -0.02 0.00 0.01 0.02 0.02 0.02 -0.01 0.05 0.07 15 6 -0.01 0.00 0.00 -0.06 0.00 0.01 0.07 0.02 0.09 16 6 0.09 0.02 -0.06 -0.04 -0.01 -0.01 0.07 0.01 -0.09 17 6 0.00 -0.01 0.02 0.01 0.02 -0.03 -0.02 0.04 -0.08 18 6 0.00 -0.03 0.03 0.00 -0.02 0.02 -0.01 -0.05 0.06 19 6 -0.08 0.04 -0.03 -0.01 -0.04 0.02 0.04 -0.06 0.04 20 6 0.04 0.00 0.00 0.03 0.05 -0.01 0.03 0.06 -0.01 21 6 0.03 -0.02 0.00 0.03 -0.07 0.00 -0.03 -0.09 -0.01 22 6 0.03 -0.03 -0.01 -0.05 0.00 -0.01 -0.02 0.08 0.04 23 6 0.01 -0.01 -0.01 0.03 0.03 0.03 0.00 -0.02 -0.01 24 6 0.00 0.01 0.02 0.10 -0.01 0.00 -0.02 0.00 0.00 25 6 0.00 0.00 -0.02 -0.06 0.00 -0.06 -0.02 -0.01 -0.06 26 6 -0.03 0.00 0.00 -0.04 -0.01 0.08 0.02 -0.02 0.07 27 6 0.06 0.00 0.00 0.12 0.02 -0.06 -0.04 0.02 -0.04 28 6 -0.06 0.01 0.00 0.00 0.02 -0.02 -0.05 -0.01 0.02 29 6 0.01 0.01 -0.01 -0.06 -0.01 0.01 0.00 0.07 -0.04 30 6 0.04 0.05 -0.01 0.02 -0.04 0.00 -0.01 -0.08 0.01 31 6 0.02 -0.03 0.00 -0.06 0.04 0.01 0.00 0.07 0.01 32 6 -0.05 0.03 0.01 -0.07 -0.02 0.00 0.02 -0.07 -0.03 33 6 0.02 -0.01 -0.01 0.02 0.04 0.03 -0.02 0.07 0.06 34 6 -0.02 0.01 0.02 0.08 -0.01 -0.02 -0.09 -0.03 -0.07 35 6 0.05 -0.01 -0.01 -0.07 0.00 0.02 0.04 0.00 0.03 36 6 -0.04 0.01 -0.01 -0.08 0.01 -0.04 0.04 0.01 -0.06 37 6 -0.04 -0.02 0.05 0.08 -0.01 0.03 -0.07 -0.04 0.09 38 6 0.00 -0.03 0.03 0.02 0.02 -0.02 -0.03 0.06 -0.06 39 6 0.10 0.00 -0.01 -0.08 0.01 -0.01 0.03 -0.04 0.02 40 6 -0.10 0.02 0.00 -0.06 0.04 -0.01 0.03 0.05 -0.01 41 6 0.02 -0.01 0.00 0.02 0.02 0.00 -0.09 0.05 0.00 42 6 0.00 0.02 0.01 -0.05 -0.02 -0.01 -0.02 -0.04 -0.02 43 6 -0.03 0.01 0.01 0.07 0.00 0.01 0.05 0.04 0.04 44 6 0.01 0.00 0.00 0.06 -0.01 -0.04 -0.01 -0.04 -0.06 45 6 0.00 -0.01 -0.02 -0.11 0.00 -0.01 0.01 0.01 0.05 46 6 -0.01 -0.01 0.03 -0.13 0.00 0.04 0.02 0.01 -0.04 47 6 -0.04 0.00 0.00 0.06 -0.02 0.03 -0.03 -0.04 0.07 48 6 0.07 0.01 -0.01 0.08 0.01 -0.02 0.01 0.06 -0.06 49 6 -0.02 -0.03 0.02 -0.04 -0.05 0.03 0.01 -0.09 0.05 50 6 0.04 -0.02 0.00 0.04 0.03 -0.01 -0.05 0.08 -0.02 51 6 -0.06 0.05 0.00 0.01 -0.02 -0.01 0.01 -0.08 -0.01 52 6 0.00 -0.05 -0.02 -0.12 0.05 0.03 0.06 0.07 0.04 53 6 0.05 -0.01 -0.01 0.09 -0.05 -0.04 -0.08 -0.05 -0.06 54 6 -0.04 0.01 0.02 0.10 0.02 0.02 -0.08 0.05 0.09 55 6 -0.01 -0.01 -0.02 -0.16 0.00 -0.01 0.07 -0.03 -0.10 56 6 0.08 -0.01 0.02 -0.13 0.01 -0.01 0.11 -0.02 0.09 57 6 -0.03 0.01 -0.02 0.10 0.00 0.01 -0.10 0.04 -0.08 58 6 0.01 0.02 -0.02 0.09 -0.05 0.04 -0.10 -0.06 0.06 59 6 -0.10 -0.01 0.01 -0.08 0.06 -0.03 0.11 0.08 -0.05 60 6 0.06 0.01 0.00 0.03 -0.05 0.01 0.06 -0.09 0.02 61 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 62 6 0.00 -0.04 -0.02 -0.09 0.00 0.00 -0.03 0.01 0.00 63 6 0.03 0.01 0.01 0.07 -0.01 0.00 0.04 -0.05 -0.04 64 6 -0.01 0.00 -0.01 0.07 0.01 0.03 -0.01 0.03 0.05 65 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 66 6 0.00 0.00 0.00 -0.03 0.00 0.00 0.06 0.00 -0.01 67 6 0.04 -0.01 0.01 0.07 0.01 -0.03 -0.03 0.04 -0.06 68 6 -0.07 0.02 -0.01 0.07 -0.02 0.02 -0.01 -0.06 0.07 69 6 0.00 0.01 -0.01 -0.10 0.00 0.00 0.03 0.00 0.00 70 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.01 0.00 0.00 71 6 0.07 0.05 0.00 0.02 0.02 0.01 0.03 0.07 0.01 72 6 0.00 -0.04 -0.02 -0.13 -0.04 -0.03 0.05 -0.07 -0.04 73 6 0.00 0.02 0.02 0.12 0.00 0.00 0.00 0.00 0.00 74 6 -0.01 0.00 0.00 0.20 -0.01 0.00 -0.05 0.00 0.00 75 6 0.01 -0.01 -0.03 -0.16 0.02 0.01 0.08 0.02 0.09 76 6 -0.07 0.00 0.02 -0.14 0.01 0.01 0.10 0.01 -0.09 77 6 0.00 -0.01 0.02 0.16 -0.01 0.00 -0.06 0.00 0.00 78 6 0.00 -0.02 0.01 0.05 0.00 0.00 -0.06 0.00 0.00 79 6 0.10 -0.02 0.00 -0.07 -0.05 0.03 0.10 -0.08 0.04 80 6 -0.06 0.02 0.00 0.03 0.05 -0.01 0.07 0.07 -0.01 81 6 -0.02 0.00 0.00 0.01 -0.02 0.00 -0.09 -0.04 0.00 82 6 0.01 0.02 0.01 -0.05 0.03 0.01 -0.01 0.04 0.02 83 6 -0.02 -0.01 -0.01 0.03 -0.03 -0.03 -0.01 0.01 0.01 84 6 0.00 0.01 0.02 0.10 0.00 0.00 -0.01 0.00 0.00 85 6 0.01 -0.01 -0.02 -0.11 0.01 0.01 0.00 -0.01 -0.04 86 6 0.01 -0.01 0.02 -0.13 0.01 -0.04 0.02 -0.01 0.03 87 6 -0.07 0.01 0.00 0.11 -0.03 0.06 -0.04 -0.01 0.03 88 6 0.06 0.00 0.00 0.00 -0.02 0.02 -0.04 0.01 -0.01 89 6 0.01 -0.03 0.02 -0.03 0.05 -0.03 0.03 0.08 -0.05 90 6 -0.04 -0.01 0.00 0.04 -0.03 0.01 -0.05 -0.07 0.02 91 6 -0.01 -0.03 0.00 -0.06 -0.04 -0.01 -0.02 -0.07 -0.01 92 6 0.06 0.02 0.01 -0.07 0.03 0.00 0.04 0.06 0.03 93 6 -0.05 0.00 -0.01 0.09 0.04 0.04 -0.07 0.07 0.06 94 6 0.03 0.01 0.02 0.10 -0.03 -0.02 -0.08 -0.05 -0.09 95 6 -0.05 0.00 -0.01 -0.07 0.01 -0.02 0.05 -0.01 -0.03 96 6 0.04 0.00 -0.01 -0.08 0.00 0.04 0.05 -0.01 0.05 97 6 0.02 0.01 -0.02 0.10 -0.01 -0.01 -0.10 -0.03 0.08 98 6 -0.01 0.02 -0.01 0.09 0.04 -0.04 -0.09 0.08 -0.07 99 6 -0.09 0.01 -0.01 -0.09 0.00 0.01 0.03 0.03 -0.02 100 6 0.10 0.01 0.00 -0.05 -0.03 0.01 0.02 -0.06 0.01 101 6 -0.04 -0.02 0.00 0.03 0.07 0.00 0.00 0.09 0.01 102 6 -0.03 -0.03 -0.02 -0.05 0.00 0.01 -0.03 -0.08 -0.04 103 6 0.05 0.03 0.02 0.01 0.00 0.00 0.03 0.04 0.04 104 6 -0.02 0.00 0.01 0.02 -0.01 -0.02 0.01 -0.03 -0.04 105 6 0.01 -0.01 -0.03 -0.06 0.01 0.06 -0.02 0.01 0.05 106 6 0.04 0.00 0.01 -0.04 0.01 -0.08 0.01 0.01 -0.07 107 6 0.00 0.00 0.00 0.01 -0.01 0.03 0.01 -0.03 0.05 108 6 -0.04 -0.02 0.01 0.04 0.01 -0.01 0.02 0.04 -0.05 109 6 0.00 0.01 -0.01 -0.06 0.02 -0.01 0.00 -0.06 0.04 110 6 -0.04 0.05 -0.01 0.02 0.04 0.00 0.01 0.08 -0.01 111 6 0.07 -0.05 0.00 0.05 -0.05 -0.01 0.01 -0.07 -0.01 112 6 -0.01 0.01 0.00 -0.01 0.05 0.01 0.04 0.06 0.03 113 6 -0.02 -0.01 -0.01 0.02 -0.04 -0.03 -0.02 -0.06 -0.05 114 6 0.02 0.01 0.02 0.08 0.00 0.02 -0.09 0.04 0.07 115 6 0.02 0.00 0.00 -0.06 0.01 -0.01 0.08 -0.03 -0.09 116 6 -0.09 0.02 -0.06 -0.05 0.01 0.00 0.07 -0.02 0.09 117 6 0.04 -0.03 0.06 0.08 0.00 -0.02 -0.08 0.04 -0.08 118 6 -0.01 -0.03 0.02 0.01 -0.03 0.02 -0.03 -0.05 0.05 119 6 0.09 0.03 -0.03 0.01 0.04 -0.02 0.04 0.06 -0.03 120 6 -0.04 0.01 0.00 0.03 -0.05 0.01 0.01 -0.06 0.01 121 6 0.00 -0.03 0.00 -0.04 -0.04 0.00 -0.02 -0.08 -0.01 122 6 0.01 -0.01 -0.01 0.02 0.02 0.00 0.00 0.06 0.02 123 6 -0.01 0.00 0.01 0.01 -0.01 -0.04 0.01 -0.01 -0.05 124 6 0.01 0.01 -0.03 -0.02 -0.01 0.06 -0.01 0.00 0.06 125 6 0.00 0.04 -0.02 0.01 0.01 0.00 0.01 0.06 -0.02 126 6 -0.01 0.00 0.00 -0.04 -0.03 0.00 -0.01 -0.07 0.02 127 6 -0.02 0.03 0.02 0.00 0.02 0.02 -0.02 0.06 0.06 128 6 0.01 0.00 0.01 0.02 -0.02 -0.02 -0.01 -0.04 -0.07 129 6 0.00 -0.01 0.01 0.01 -0.02 0.03 -0.02 -0.04 0.07 130 6 -0.01 -0.03 0.03 0.00 0.01 -0.02 -0.01 0.05 -0.06 131 1 -0.08 0.16 0.07 -0.03 0.13 0.05 0.02 0.05 0.00 132 1 0.11 0.15 0.01 0.04 0.09 0.00 0.07 0.06 -0.02 133 1 0.03 0.00 0.07 0.00 0.01 -0.06 0.02 0.01 -0.04 134 1 -0.06 -0.02 0.10 0.06 0.03 -0.07 0.05 0.02 -0.05 135 1 0.09 -0.13 0.08 -0.05 0.14 -0.06 0.03 0.02 0.01 136 1 -0.08 -0.13 0.03 0.01 0.07 0.00 0.07 0.05 0.01 137 1 0.07 -0.12 -0.09 0.05 -0.05 -0.04 0.05 -0.06 -0.01 138 1 -0.06 -0.06 -0.11 0.08 0.03 0.06 -0.02 -0.07 -0.07 139 1 0.13 0.09 -0.19 0.08 0.03 -0.09 0.00 -0.04 0.02 140 1 -0.14 0.17 -0.16 0.02 0.00 -0.01 0.02 0.00 -0.04 141 1 -0.09 0.17 0.01 0.02 -0.09 0.00 0.05 -0.04 0.02 142 1 0.10 0.15 0.07 -0.04 -0.11 -0.04 0.02 -0.04 0.01 143 1 -0.03 0.01 0.07 0.00 -0.01 0.07 0.01 -0.01 0.06 144 1 0.06 -0.03 0.10 0.06 -0.04 0.08 0.06 -0.03 0.07 145 1 -0.10 -0.11 0.08 -0.07 -0.14 0.07 0.02 -0.04 0.00 146 1 0.06 -0.13 0.03 0.01 -0.08 0.00 0.07 -0.08 -0.01 147 1 -0.09 -0.12 -0.10 0.05 0.03 0.03 0.05 0.04 -0.01 148 1 0.05 -0.06 -0.10 0.08 -0.04 -0.07 0.01 0.06 0.04 149 1 -0.12 0.10 -0.19 0.07 -0.03 0.07 0.01 0.04 -0.01 150 1 0.15 0.15 -0.16 0.04 0.02 -0.01 0.03 0.00 0.04 151 6 -0.01 -0.01 -0.04 0.00 0.00 -0.02 0.00 0.00 0.02 152 6 0.00 0.01 0.05 0.00 0.00 0.02 0.00 0.00 -0.02 153 6 -0.04 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 154 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.02 0.01 0.02 0.01 0.00 0.01 -0.01 0.00 -0.01 156 6 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 157 1 0.04 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 158 1 0.04 0.01 -0.06 0.01 0.00 -0.01 -0.01 0.00 0.02 159 1 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.00 0.00 0.01 160 1 0.00 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 161 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 162 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.01 -0.01 0.02 0.00 -0.01 0.01 0.00 0.01 -0.01 164 1 0.05 0.01 0.01 0.02 0.01 0.00 -0.02 0.00 0.00 165 1 0.10 0.03 -0.03 0.03 0.01 -0.01 -0.03 -0.01 0.01 166 1 0.02 0.00 -0.05 0.00 0.00 -0.01 -0.01 0.00 0.01 388 389 390 A A A Frequencies -- 1434.4291 1435.6291 1444.9375 Red. masses -- 9.4214 7.7701 6.0632 Frc consts -- 11.4216 9.4354 7.4585 %ModelSys -- 13.5273 27.7420 3.4375 %RealSys -- 86.4727 72.2580 96.5625 IR Inten -- 0.0234 0.3672 1.1149 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.01 0.02 0.01 0.00 -0.02 0.01 0.00 2 6 0.02 0.00 0.01 -0.05 -0.03 -0.02 0.01 0.01 0.00 3 6 -0.02 0.00 -0.01 0.06 -0.04 -0.03 0.07 -0.02 0.00 4 6 0.00 0.01 0.01 0.01 0.03 0.06 0.06 0.00 0.02 5 6 -0.03 0.01 0.05 0.01 -0.01 0.00 0.03 0.00 -0.01 6 6 0.03 0.00 -0.01 0.01 0.00 -0.02 -0.03 0.01 -0.03 7 6 0.02 0.00 0.00 -0.07 0.02 -0.01 -0.04 0.01 0.00 8 6 -0.02 0.00 0.00 0.11 -0.04 0.03 -0.06 -0.01 0.02 9 6 0.01 -0.02 0.01 -0.04 -0.02 0.01 -0.01 -0.02 0.00 10 6 0.00 0.03 -0.01 0.00 0.04 -0.01 0.03 0.01 -0.01 11 6 0.02 0.03 0.00 0.03 -0.02 0.00 -0.03 0.01 0.00 12 6 0.05 -0.01 -0.01 0.01 -0.02 -0.01 0.09 0.00 -0.01 13 6 0.00 0.00 0.01 0.01 -0.02 -0.02 -0.02 0.00 0.01 14 6 -0.03 0.00 0.01 -0.01 0.03 0.04 -0.02 0.00 0.01 15 6 0.06 0.00 0.01 -0.05 0.00 0.01 0.05 0.00 -0.02 16 6 0.00 0.00 -0.01 -0.04 0.00 -0.02 -0.05 0.00 0.00 17 6 0.02 0.00 0.00 0.00 0.02 -0.02 0.02 0.00 0.00 18 6 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 0.00 0.01 19 6 -0.04 0.00 0.00 0.00 -0.01 0.00 -0.07 -0.01 0.00 20 6 -0.05 0.00 -0.01 0.05 0.00 0.00 0.00 0.00 0.00 21 6 0.09 -0.01 0.01 -0.08 0.05 0.00 0.05 0.01 0.00 22 6 0.04 -0.01 0.00 -0.03 0.01 0.01 -0.13 -0.01 -0.01 23 6 -0.12 0.03 0.01 0.02 -0.03 -0.03 0.08 0.03 0.03 24 6 -0.03 0.03 0.05 -0.07 0.01 0.01 0.05 -0.02 -0.04 25 6 0.05 -0.02 -0.05 0.01 -0.02 -0.07 -0.13 0.01 0.00 26 6 -0.04 0.01 0.00 0.02 0.00 0.02 0.11 -0.01 0.01 27 6 0.02 -0.02 0.04 0.01 0.01 -0.01 -0.03 0.02 -0.04 28 6 0.08 -0.01 -0.01 -0.01 -0.05 0.05 -0.10 -0.04 0.05 29 6 -0.01 0.04 -0.02 -0.04 0.03 -0.02 0.13 0.05 -0.04 30 6 -0.04 -0.07 0.02 -0.08 0.05 0.00 -0.04 -0.04 0.01 31 6 0.08 0.04 0.00 0.09 -0.04 0.00 0.02 0.01 0.00 32 6 0.05 0.04 0.02 -0.02 -0.04 -0.02 0.04 0.01 0.01 33 6 -0.07 -0.03 -0.02 -0.02 0.07 0.06 -0.09 -0.03 -0.03 34 6 -0.03 0.00 -0.01 0.09 -0.03 -0.05 -0.04 0.03 0.05 35 6 0.02 0.01 0.04 -0.04 0.01 0.02 0.04 -0.01 -0.02 36 6 0.00 -0.01 0.00 -0.07 0.01 -0.02 -0.02 0.01 -0.02 37 6 -0.04 0.01 -0.01 0.09 -0.03 0.05 0.02 -0.02 0.04 38 6 0.07 0.00 0.00 -0.03 0.04 -0.04 0.10 0.03 -0.04 39 6 -0.06 -0.02 0.01 0.00 -0.01 0.01 -0.06 -0.03 0.02 40 6 -0.11 0.04 -0.01 0.04 -0.07 0.01 -0.01 0.01 0.00 41 6 0.13 -0.02 0.01 0.03 0.03 0.00 -0.03 0.01 0.00 42 6 0.12 -0.06 -0.03 -0.03 0.01 0.01 -0.01 0.00 0.00 43 6 -0.10 0.05 0.04 0.03 -0.03 -0.02 -0.01 0.02 0.01 44 6 -0.03 -0.01 0.00 0.04 -0.03 -0.06 -0.03 -0.01 -0.02 45 6 0.04 -0.01 -0.06 0.00 0.03 0.14 0.02 0.00 0.00 46 6 -0.05 0.01 0.01 -0.02 0.02 -0.12 -0.03 0.01 -0.01 47 6 0.07 -0.01 0.01 -0.03 -0.03 0.07 0.04 0.00 -0.01 48 6 0.10 0.03 -0.03 0.08 -0.04 0.03 0.02 0.00 0.00 49 6 -0.12 0.01 0.00 -0.04 0.04 -0.03 0.01 -0.01 0.01 50 6 -0.13 -0.01 0.01 -0.01 0.01 0.00 0.03 -0.01 0.00 51 6 0.12 -0.02 0.00 -0.04 -0.08 -0.01 -0.08 -0.03 0.00 52 6 0.13 0.02 0.02 0.00 0.03 0.01 0.03 -0.01 0.00 53 6 -0.09 -0.05 -0.04 0.01 0.05 0.04 -0.01 0.01 0.01 54 6 -0.03 0.01 0.00 -0.01 -0.02 -0.02 -0.01 0.00 -0.01 55 6 0.07 0.00 0.02 0.01 -0.01 -0.06 0.02 0.00 0.02 56 6 -0.10 0.00 0.01 0.03 -0.01 0.06 -0.04 0.00 0.01 57 6 0.04 0.02 -0.04 -0.01 -0.01 0.00 0.02 0.00 0.01 58 6 0.08 -0.02 0.03 0.03 0.05 -0.05 0.00 -0.01 0.00 59 6 -0.13 0.00 0.00 -0.05 0.01 0.00 0.01 0.01 0.00 60 6 -0.12 0.05 -0.01 -0.04 -0.05 0.01 0.06 0.02 0.00 61 6 0.11 -0.01 0.00 0.02 0.00 -0.01 0.00 -0.08 -0.01 62 6 0.09 -0.02 -0.01 0.02 0.09 0.05 0.00 0.03 0.01 63 6 -0.10 -0.02 -0.03 -0.06 -0.03 -0.03 0.02 0.02 0.02 64 6 -0.02 0.02 0.02 -0.05 -0.03 -0.07 0.02 -0.02 -0.02 65 6 0.04 -0.01 -0.02 0.01 0.02 0.10 0.00 0.01 0.01 66 6 -0.09 0.00 0.02 -0.01 0.04 -0.13 0.00 -0.01 0.03 67 6 0.06 0.01 -0.03 0.04 -0.03 0.07 -0.04 0.01 -0.01 68 6 0.12 -0.02 0.02 -0.05 -0.04 0.03 -0.02 0.00 0.00 69 6 -0.08 -0.01 0.01 -0.01 0.08 -0.05 0.00 -0.04 0.02 70 6 -0.10 0.00 0.00 -0.01 0.05 0.00 0.01 0.11 -0.02 71 6 0.11 0.04 0.01 0.07 -0.09 0.00 0.07 -0.04 0.00 72 6 0.12 -0.04 -0.02 0.03 0.02 0.01 -0.03 0.00 0.00 73 6 -0.14 0.01 0.00 -0.02 -0.01 0.00 0.00 0.05 0.05 74 6 -0.04 0.00 0.00 0.00 0.01 0.02 0.00 -0.04 -0.06 75 6 0.07 -0.01 0.01 0.00 -0.01 -0.07 -0.02 0.00 0.01 76 6 -0.08 0.01 -0.04 -0.07 0.00 0.06 0.04 0.00 0.01 77 6 0.08 0.00 0.00 0.01 -0.01 0.01 0.00 0.04 -0.07 78 6 0.17 -0.01 0.00 0.02 0.00 -0.01 0.00 -0.04 0.04 79 6 -0.14 0.01 0.00 0.01 0.02 0.00 -0.01 0.01 0.00 80 6 -0.13 -0.01 0.00 0.00 -0.07 0.01 -0.06 0.02 0.00 81 6 0.13 -0.01 -0.01 0.01 0.04 0.00 0.03 0.01 0.00 82 6 0.11 0.04 0.02 0.06 0.02 0.02 0.01 0.00 0.00 83 6 -0.11 -0.01 0.00 -0.05 -0.03 -0.03 -0.07 0.04 0.03 84 6 -0.05 -0.02 -0.05 0.07 0.00 0.00 -0.06 -0.02 -0.04 85 6 0.04 0.00 0.01 0.01 0.04 0.16 -0.02 0.00 0.00 86 6 -0.05 -0.01 0.03 0.01 0.02 -0.12 0.04 0.00 -0.01 87 6 0.02 0.02 -0.03 0.00 0.02 -0.03 0.03 0.02 -0.04 88 6 0.08 0.02 -0.01 0.02 -0.05 0.05 0.09 -0.05 0.05 89 6 -0.13 -0.01 0.01 0.01 0.03 -0.02 -0.01 -0.01 0.01 90 6 -0.13 0.02 -0.01 -0.02 0.02 0.00 -0.03 -0.01 0.00 91 6 0.10 -0.03 0.00 -0.07 -0.04 0.00 -0.02 0.01 0.00 92 6 0.04 -0.03 -0.01 0.03 -0.06 -0.03 -0.04 0.01 0.01 93 6 -0.08 0.04 0.03 -0.02 0.06 0.05 0.02 0.01 0.00 94 6 -0.04 0.00 0.00 0.01 -0.01 0.00 0.02 0.00 -0.01 95 6 0.01 -0.01 -0.04 0.04 0.00 0.02 -0.05 -0.01 -0.03 96 6 -0.01 0.01 0.00 0.07 0.01 -0.03 0.02 0.00 -0.01 97 6 0.03 -0.02 0.04 0.03 -0.02 0.01 -0.02 0.00 0.01 98 6 0.09 -0.01 -0.01 0.00 0.05 -0.05 0.00 -0.01 0.00 99 6 -0.05 0.04 -0.01 -0.02 -0.01 0.01 0.07 -0.04 0.02 100 6 -0.10 -0.01 0.01 -0.08 -0.07 0.01 0.02 0.01 0.00 101 6 0.06 -0.01 -0.01 0.11 0.03 0.00 -0.06 0.02 0.00 102 6 0.03 0.00 -0.01 0.03 0.02 0.01 0.13 -0.03 -0.01 103 6 0.00 0.01 0.02 -0.07 -0.03 -0.03 -0.07 -0.01 0.00 104 6 0.00 -0.02 -0.03 -0.01 0.03 0.06 -0.06 0.01 0.02 105 6 0.05 0.02 0.06 0.00 -0.01 -0.06 0.14 -0.01 0.00 106 6 -0.04 0.00 -0.01 -0.04 0.00 0.03 -0.11 0.00 0.01 107 6 0.00 0.00 0.01 0.07 0.01 -0.02 0.04 0.01 0.00 108 6 0.02 0.02 -0.01 -0.11 -0.03 0.03 0.06 -0.01 0.02 109 6 -0.03 -0.05 0.02 0.03 0.02 -0.02 -0.12 0.06 -0.04 110 6 -0.06 0.06 -0.02 0.08 0.05 -0.01 0.03 -0.04 0.01 111 6 0.02 -0.03 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 112 6 0.05 0.01 0.01 -0.01 -0.03 -0.02 -0.09 0.00 -0.01 113 6 -0.07 0.01 0.00 0.02 0.08 0.07 0.08 -0.03 -0.03 114 6 0.00 0.01 0.03 -0.09 -0.03 -0.05 0.05 0.02 0.05 115 6 0.04 -0.01 -0.02 0.06 -0.01 0.01 -0.06 0.00 -0.01 116 6 -0.01 0.00 0.02 0.03 0.00 -0.02 0.05 0.00 0.00 117 6 -0.01 0.01 -0.01 -0.10 -0.02 0.06 -0.02 -0.02 0.04 118 6 0.06 -0.02 0.01 0.05 0.04 -0.05 -0.10 0.04 -0.04 119 6 -0.04 0.01 0.00 -0.01 -0.01 0.01 0.07 -0.01 0.00 120 6 -0.03 0.00 0.01 -0.06 0.01 0.00 0.00 0.00 0.00 121 6 0.00 -0.01 -0.01 -0.02 0.01 0.00 0.02 0.01 0.00 122 6 0.00 0.01 0.00 0.05 -0.04 -0.02 -0.01 0.01 0.00 123 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.01 -0.03 0.00 -0.01 124 6 0.03 0.00 0.01 0.00 0.00 -0.03 0.03 0.00 -0.04 125 6 0.00 0.03 -0.01 0.04 -0.03 0.02 0.00 -0.02 0.01 126 6 -0.01 -0.04 0.01 0.00 0.04 -0.01 -0.03 0.02 -0.01 127 6 0.01 0.00 0.00 -0.01 -0.02 -0.03 0.02 0.00 0.01 128 6 -0.03 -0.01 -0.02 0.00 0.03 0.04 0.02 0.00 0.01 129 6 0.02 -0.01 0.01 0.01 0.02 -0.03 -0.03 0.01 0.00 130 6 0.00 0.01 -0.02 -0.01 -0.02 0.03 0.00 0.00 0.01 131 1 0.01 0.00 0.00 -0.02 0.08 0.05 0.09 -0.17 -0.08 132 1 0.05 0.06 0.01 0.10 0.20 0.04 -0.04 -0.10 -0.01 133 1 0.07 0.03 0.14 0.06 0.03 0.14 0.12 0.04 0.26 134 1 -0.03 -0.01 0.13 -0.11 -0.01 0.15 -0.12 -0.03 0.24 135 1 0.01 0.02 0.00 0.05 -0.07 0.01 -0.08 0.13 -0.07 136 1 0.01 -0.01 0.02 -0.02 -0.01 -0.02 -0.02 0.03 -0.01 137 1 -0.07 0.10 0.11 -0.01 -0.02 -0.04 0.07 -0.07 -0.07 138 1 0.01 0.02 0.05 -0.13 -0.06 -0.16 0.04 0.02 0.02 139 1 0.01 -0.01 0.02 -0.07 -0.03 0.11 -0.02 0.00 -0.02 140 1 0.07 -0.09 0.08 -0.01 -0.03 0.04 -0.08 0.09 -0.10 141 1 0.07 -0.12 -0.02 -0.06 0.17 0.03 0.02 -0.09 -0.01 142 1 0.01 -0.02 -0.01 0.02 0.07 0.04 -0.10 -0.15 -0.07 143 1 0.09 -0.05 -0.18 -0.04 0.03 0.09 -0.11 0.05 0.24 144 1 -0.05 0.01 -0.15 0.08 -0.01 0.10 0.11 -0.04 0.23 145 1 0.03 0.00 -0.01 -0.07 -0.08 0.02 0.09 0.12 -0.07 146 1 0.00 0.01 -0.01 0.02 -0.02 -0.02 0.03 0.03 -0.01 147 1 -0.08 -0.09 -0.09 -0.01 -0.05 -0.06 -0.09 -0.07 -0.08 148 1 -0.03 0.01 0.00 0.12 -0.08 -0.17 -0.03 0.01 0.00 149 1 0.00 0.02 -0.04 0.06 -0.04 0.09 0.03 0.00 -0.01 150 1 0.07 0.07 -0.08 0.02 -0.01 0.02 0.08 0.07 -0.09 151 6 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 0.00 152 6 0.00 0.00 -0.01 0.02 0.01 0.02 -0.01 0.00 0.00 153 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 154 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 -0.01 155 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 156 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.01 -0.01 0.00 157 1 0.00 0.00 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.01 158 1 0.00 0.00 0.01 0.01 0.00 -0.04 0.00 0.00 0.02 159 1 0.01 0.01 0.01 -0.04 -0.02 -0.04 0.02 0.01 0.02 160 1 0.02 0.01 0.00 -0.11 -0.04 0.01 0.04 0.02 0.00 161 6 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 162 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 0.00 163 1 0.01 0.02 0.00 -0.02 0.01 -0.05 0.00 -0.03 0.02 164 1 -0.01 -0.02 0.00 -0.01 0.09 0.00 0.01 -0.01 0.00 165 1 -0.01 0.00 0.00 0.01 0.01 -0.01 0.01 0.00 0.00 166 1 0.00 0.00 -0.01 -0.02 0.00 0.04 0.01 0.00 -0.02 391 392 393 A A A Frequencies -- 1448.1298 1450.0444 1450.2179 Red. masses -- 7.5860 6.4900 5.6719 Frc consts -- 9.3730 8.0400 7.0282 %ModelSys -- 12.9021 10.9198 8.3675 %RealSys -- 87.0979 89.0802 91.6325 IR Inten -- 1.0738 0.0783 0.0172 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.06 -0.02 -0.01 0.03 0.00 -0.02 0.01 0.00 2 6 -0.01 0.06 0.02 0.01 -0.01 0.00 0.01 0.02 0.01 3 6 0.04 0.02 0.02 0.03 -0.01 -0.01 0.06 -0.01 0.00 4 6 -0.08 0.00 -0.03 -0.02 0.01 0.02 -0.01 -0.01 -0.01 5 6 0.03 0.00 0.02 0.01 -0.01 -0.02 0.01 0.00 -0.02 6 6 0.00 0.00 -0.01 0.02 0.00 0.01 0.00 0.00 0.03 7 6 -0.03 0.02 -0.03 -0.08 0.00 0.02 0.02 0.01 -0.02 8 6 -0.02 -0.01 0.02 0.05 0.01 -0.02 0.02 -0.02 0.02 9 6 -0.01 -0.02 0.01 -0.01 0.05 -0.02 0.02 -0.03 0.01 10 6 0.01 0.01 0.00 -0.01 -0.03 0.01 -0.02 0.06 -0.02 11 6 0.01 0.01 0.00 0.01 -0.07 -0.01 -0.04 0.01 0.01 12 6 0.04 -0.03 -0.02 -0.03 0.07 0.03 -0.06 -0.01 0.01 13 6 0.03 0.02 0.02 0.01 0.03 0.04 -0.03 -0.02 -0.02 14 6 -0.01 0.01 0.02 -0.01 -0.04 -0.05 0.03 0.00 -0.01 15 6 -0.07 -0.01 -0.03 0.06 0.00 0.01 0.04 0.01 0.02 16 6 0.01 0.00 0.02 -0.02 0.00 0.00 0.08 0.01 -0.03 17 6 -0.03 -0.03 0.05 0.00 0.00 0.00 0.02 -0.02 0.04 18 6 0.03 0.04 -0.05 0.01 0.01 -0.01 -0.02 -0.01 0.01 19 6 0.01 0.06 -0.03 -0.03 0.00 0.00 -0.07 0.04 -0.03 20 6 0.03 -0.06 0.02 -0.01 -0.01 0.00 -0.04 -0.05 0.00 21 6 -0.09 0.10 0.01 0.02 -0.01 0.00 0.08 0.03 0.01 22 6 0.01 -0.08 -0.04 -0.03 0.00 0.00 -0.08 -0.02 -0.01 23 6 -0.01 0.05 0.04 0.00 0.03 0.03 0.01 0.03 0.03 24 6 0.02 0.00 0.01 -0.05 -0.02 -0.03 0.05 -0.02 -0.04 25 6 0.02 0.00 -0.02 0.04 -0.01 -0.04 -0.03 0.01 0.02 26 6 0.08 -0.02 0.06 0.03 0.00 0.02 0.00 0.00 0.01 27 6 -0.09 0.01 -0.01 0.02 -0.01 0.01 -0.01 -0.01 0.03 28 6 -0.04 0.00 0.00 -0.01 0.05 -0.05 0.02 0.00 0.00 29 6 0.06 0.02 -0.01 -0.02 -0.06 0.04 -0.07 0.03 -0.02 30 6 -0.06 -0.02 0.00 -0.03 0.08 -0.01 0.10 -0.05 0.00 31 6 0.04 -0.01 0.00 0.06 0.00 0.00 -0.05 0.08 0.01 32 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161 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.01 0.01 0.03 0.01 -0.01 0.01 0.00 0.01 0.00 164 1 0.02 -0.03 0.00 0.00 -0.02 0.00 0.00 0.01 0.00 165 1 0.00 0.00 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 166 1 0.01 0.00 -0.01 0.01 0.00 -0.03 -0.01 0.00 0.01 394 395 396 A A A Frequencies -- 1452.1449 1454.1197 1461.3019 Red. masses -- 4.7758 9.1667 9.2005 Frc consts -- 5.9336 11.4199 11.5755 %ModelSys -- 5.9696 14.8212 10.3160 %RealSys -- 94.0304 85.1788 89.6840 IR Inten -- 0.0633 0.7845 0.2858 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 0.03 0.06 0.02 -0.04 0.09 0.01 2 6 -0.02 -0.03 -0.01 -0.02 -0.05 -0.02 0.03 -0.06 -0.01 3 6 -0.03 0.03 0.02 0.00 -0.05 -0.05 -0.01 -0.01 -0.02 4 6 -0.06 0.00 -0.03 0.00 0.04 0.06 -0.01 0.01 0.01 5 6 -0.02 0.00 0.01 0.00 0.00 0.08 -0.01 0.01 0.07 6 6 0.02 0.00 0.03 -0.01 0.00 -0.10 0.01 0.00 -0.06 7 6 0.05 0.00 -0.02 0.00 0.03 -0.05 -0.01 0.01 -0.02 8 6 0.05 -0.03 0.01 0.06 -0.07 0.06 -0.01 -0.01 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-0.01 0.00 -0.01 0.00 0.00 157 1 0.00 0.00 0.00 0.04 0.01 0.00 0.03 0.01 0.00 158 1 0.00 0.00 0.00 0.02 0.00 -0.02 0.01 0.00 -0.01 159 1 0.00 0.00 0.00 0.01 0.01 0.00 0.01 0.00 0.00 160 1 0.00 0.00 0.00 0.04 0.02 -0.01 0.03 0.01 -0.01 161 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.00 -0.01 0.01 0.01 -0.02 0.02 0.01 0.01 0.02 164 1 0.01 0.00 0.00 0.02 0.00 0.00 0.01 -0.02 0.00 165 1 0.00 0.00 0.00 0.04 0.01 -0.01 0.01 0.00 0.00 166 1 0.00 0.00 0.00 0.02 -0.01 -0.03 0.01 -0.01 -0.01 397 398 399 A A A Frequencies -- 1463.1699 1465.1151 1466.7169 Red. masses -- 7.5559 9.0020 7.9527 Frc consts -- 9.5308 11.3850 10.0799 %ModelSys -- 20.3875 23.5077 12.8944 %RealSys -- 79.6125 76.4923 87.1056 IR Inten -- 2.2656 0.2021 0.7054 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.04 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 2 6 0.01 -0.01 0.00 0.00 -0.01 -0.01 0.01 -0.01 0.00 3 6 0.02 -0.02 -0.01 0.03 0.00 0.01 -0.07 0.02 0.01 4 6 0.01 0.01 0.02 0.01 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-0.19 0.07 0.00 -0.14 0.05 0.02 -0.10 135 1 0.01 0.07 -0.03 -0.05 0.04 -0.03 -0.05 0.11 -0.07 136 1 0.06 0.12 -0.01 -0.03 -0.01 -0.01 0.05 0.13 -0.03 137 1 0.06 -0.09 -0.05 -0.02 0.05 0.05 0.03 -0.06 -0.05 138 1 0.04 -0.03 -0.01 0.04 0.03 0.08 -0.02 -0.03 -0.06 139 1 0.03 0.05 -0.11 -0.04 -0.04 0.11 -0.08 -0.08 0.18 140 1 -0.03 0.09 -0.09 0.05 -0.09 0.11 0.04 -0.11 0.11 141 1 0.05 -0.11 0.00 -0.01 0.01 0.01 -0.03 0.08 0.00 142 1 -0.02 -0.07 -0.02 -0.01 -0.02 -0.01 0.07 0.10 0.04 143 1 0.02 -0.01 -0.08 -0.11 0.07 0.23 -0.08 0.02 0.15 144 1 -0.01 0.01 -0.07 0.10 -0.02 0.22 0.06 -0.04 0.14 145 1 -0.03 0.04 0.00 -0.04 -0.06 0.03 -0.06 -0.11 0.07 146 1 -0.05 0.10 0.00 0.00 -0.04 0.01 0.05 -0.16 0.03 147 1 -0.06 -0.08 -0.05 0.01 0.00 -0.02 0.05 0.08 0.06 148 1 -0.02 -0.03 -0.03 0.05 -0.02 -0.06 -0.01 0.05 0.07 149 1 -0.06 0.09 -0.18 -0.02 0.01 -0.04 -0.06 0.07 -0.15 150 1 0.07 0.14 -0.15 0.02 0.03 -0.04 0.04 0.08 -0.08 151 6 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 152 6 0.03 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 153 6 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 154 6 -0.02 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 156 6 0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 157 1 0.01 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 158 1 0.03 0.00 -0.09 0.00 0.00 0.01 0.00 0.00 0.00 159 1 -0.06 -0.04 -0.09 0.01 0.01 0.01 0.00 0.00 0.00 160 1 -0.14 -0.05 0.01 0.03 0.01 0.00 0.00 0.00 0.00 161 6 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.00 0.00 162 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.02 0.04 0.03 0.00 -0.06 0.03 0.00 -0.04 0.02 164 1 0.03 0.03 0.00 0.02 -0.01 0.00 0.02 0.00 0.00 165 1 -0.06 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 166 1 -0.04 -0.01 0.09 0.00 0.01 -0.01 0.00 0.00 0.00 400 401 403 A A A Frequencies -- 1473.0872 1475.5028 1477.3937 Red. masses -- 3.8195 3.1742 5.4726 Frc consts -- 4.8833 4.0716 7.0379 %ModelSys -- 12.9587 8.0707 7.8602 %RealSys -- 87.0413 91.9293 92.1398 IR Inten -- 0.0470 0.1202 0.7079 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.00 0.01 0.00 0.00 0.04 -0.03 0.00 2 6 0.05 0.05 0.03 -0.01 -0.01 -0.01 -0.03 -0.03 -0.01 3 6 0.02 -0.04 -0.02 0.01 0.00 0.00 -0.05 0.01 0.00 4 6 -0.01 0.00 -0.01 0.00 0.01 0.02 0.05 -0.01 -0.01 5 6 -0.01 0.00 -0.01 0.01 -0.01 -0.03 -0.02 0.01 0.04 6 6 0.01 0.00 0.04 0.00 0.00 0.01 -0.01 0.00 -0.03 7 6 0.02 0.01 -0.03 -0.01 0.00 0.01 0.06 0.00 -0.01 8 6 0.00 -0.02 0.02 0.01 -0.03 0.02 -0.04 0.00 0.01 9 6 0.01 0.02 -0.01 0.04 0.04 -0.03 -0.03 -0.01 0.01 10 6 0.00 0.01 0.00 -0.04 0.02 0.00 0.04 -0.03 0.00 11 6 -0.06 -0.02 0.00 -0.01 -0.02 0.00 -0.04 0.02 0.00 12 6 0.04 0.01 0.00 0.02 -0.04 -0.03 0.03 -0.01 -0.01 13 6 -0.01 -0.01 -0.01 0.05 0.04 0.03 0.03 0.01 0.01 14 6 -0.01 0.01 0.02 -0.04 0.02 0.04 -0.04 0.02 0.03 15 6 0.03 0.00 -0.02 -0.05 -0.02 -0.05 0.01 -0.01 -0.01 16 6 -0.03 -0.01 0.04 0.04 0.00 -0.01 0.00 0.00 0.01 17 6 -0.04 0.02 -0.05 0.02 0.00 0.01 -0.03 0.01 -0.02 18 6 0.04 0.02 -0.01 -0.04 -0.03 0.03 0.02 0.01 -0.01 19 6 0.02 -0.02 0.02 0.01 0.03 -0.02 0.02 -0.01 0.01 20 6 -0.04 -0.04 0.00 -0.02 -0.01 0.00 -0.02 0.03 0.00 21 6 0.07 0.01 0.00 0.01 -0.01 0.00 -0.02 -0.03 -0.01 22 6 -0.05 0.02 0.01 0.00 0.01 0.01 0.10 0.05 0.03 23 6 -0.01 0.02 0.02 0.00 0.00 0.00 -0.07 -0.06 -0.06 24 6 0.03 -0.02 -0.04 -0.04 -0.01 -0.01 0.04 0.01 0.01 25 6 -0.01 0.01 0.03 0.01 0.00 -0.01 -0.05 0.01 0.06 26 6 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.08 0.01 -0.05 27 6 -0.03 -0.02 0.04 0.01 -0.01 0.03 0.06 0.00 0.00 28 6 -0.03 0.02 -0.02 0.00 0.02 -0.02 -0.08 -0.06 0.06 29 6 0.00 0.03 -0.02 -0.04 0.01 0.00 0.10 0.06 -0.04 30 6 0.06 -0.02 0.00 0.04 0.01 0.00 0.00 -0.04 0.01 31 6 -0.02 0.02 0.00 0.00 -0.02 0.00 0.00 -0.02 -0.01 32 6 0.03 0.00 0.00 -0.02 0.01 0.00 0.07 0.04 0.02 33 6 -0.04 -0.02 -0.02 -0.04 0.03 0.02 -0.07 -0.02 -0.02 34 6 -0.03 0.01 0.02 0.07 0.00 0.01 0.04 0.00 0.00 35 6 0.03 0.01 0.05 0.00 0.00 0.02 -0.04 0.01 0.03 36 6 0.02 0.01 -0.06 0.02 0.00 -0.02 -0.05 0.00 -0.02 37 6 0.04 0.00 -0.01 -0.05 0.00 0.00 0.04 0.00 0.01 38 6 -0.04 0.01 -0.01 0.00 -0.02 0.02 -0.06 -0.01 0.01 39 6 -0.01 0.01 -0.01 0.04 -0.03 0.01 0.05 0.02 -0.01 40 6 -0.02 -0.01 0.00 0.00 0.03 0.00 0.02 -0.02 0.01 41 6 -0.02 0.02 0.00 -0.01 -0.03 0.00 -0.04 0.03 0.00 42 6 0.02 -0.01 -0.01 0.02 0.01 0.00 -0.01 0.01 0.00 43 6 0.02 0.00 0.01 -0.03 0.02 0.01 0.03 -0.01 -0.01 44 6 -0.01 -0.02 -0.03 0.01 -0.01 -0.02 -0.04 0.03 0.04 45 6 -0.03 0.01 0.05 0.03 0.01 0.03 0.03 -0.01 0.00 46 6 0.01 0.01 -0.06 -0.02 0.01 -0.03 0.02 0.00 -0.01 47 6 0.04 -0.03 0.05 -0.02 -0.01 0.03 -0.05 0.01 -0.02 48 6 -0.02 0.03 -0.04 0.02 0.01 -0.02 0.04 0.00 0.00 49 6 0.03 -0.02 0.01 0.01 -0.03 0.02 -0.01 0.01 -0.01 50 6 -0.01 -0.01 0.00 -0.03 0.05 -0.01 -0.03 0.02 0.00 51 6 -0.02 0.01 0.00 0.02 -0.04 0.00 0.02 -0.05 0.00 52 6 -0.01 -0.02 -0.01 -0.02 0.01 0.00 0.01 -0.01 -0.01 53 6 0.01 0.03 0.02 0.06 -0.01 0.00 -0.04 0.02 0.01 54 6 -0.02 -0.02 -0.05 -0.03 0.00 -0.01 0.06 -0.02 -0.02 55 6 0.03 0.01 0.07 -0.02 0.00 0.01 -0.03 0.01 -0.01 56 6 0.00 0.01 -0.06 0.01 0.01 -0.04 -0.04 0.00 0.02 57 6 -0.05 -0.02 0.05 0.03 -0.02 0.05 0.07 -0.01 0.00 58 6 0.06 0.02 -0.02 -0.04 0.04 -0.04 -0.05 0.01 0.00 59 6 -0.03 -0.01 0.00 0.01 -0.04 0.02 0.02 -0.02 0.01 60 6 0.01 -0.02 0.00 0.02 0.04 -0.01 0.02 -0.04 0.00 61 6 0.03 0.00 0.00 -0.03 0.00 0.00 0.00 0.11 0.02 62 6 -0.05 0.00 0.00 0.03 0.00 0.00 0.00 -0.08 -0.03 63 6 0.03 0.00 0.00 -0.03 -0.01 -0.01 -0.03 0.00 -0.01 64 6 -0.01 0.02 0.03 0.01 0.01 0.02 0.05 0.02 0.04 65 6 0.04 0.00 0.00 -0.02 0.00 0.00 0.00 -0.01 -0.03 66 6 -0.05 0.00 0.00 0.05 0.00 0.00 0.00 0.00 0.01 67 6 0.04 0.02 -0.05 -0.02 0.02 -0.03 0.05 0.01 -0.02 68 6 -0.02 -0.03 0.03 0.02 -0.02 0.02 -0.04 0.00 0.00 69 6 0.01 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.06 0.03 70 6 0.04 0.00 0.00 0.02 0.00 0.00 0.01 0.10 -0.02 71 6 -0.02 -0.01 0.00 0.02 0.04 0.00 -0.03 -0.06 0.00 72 6 -0.01 0.03 0.01 -0.02 -0.01 0.00 -0.01 -0.01 -0.01 73 6 0.00 0.00 0.00 -0.02 0.00 0.00 0.00 0.06 0.05 74 6 -0.06 0.00 0.00 0.05 0.00 0.00 0.00 -0.03 -0.03 75 6 0.03 -0.01 -0.06 -0.02 0.00 -0.01 0.03 0.00 -0.01 76 6 0.00 -0.01 0.05 0.01 -0.01 0.04 0.04 0.00 0.02 77 6 0.01 0.00 0.00 -0.04 0.00 0.00 0.00 -0.01 0.00 78 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.04 -0.04 79 6 -0.03 0.01 0.00 0.02 0.04 -0.02 -0.02 -0.02 0.01 80 6 0.01 0.02 0.00 0.01 -0.04 0.01 -0.02 -0.04 0.00 81 6 -0.03 -0.02 0.00 -0.01 0.04 0.00 0.05 0.02 0.00 82 6 0.02 0.01 0.00 0.02 -0.01 0.00 0.01 0.01 0.00 83 6 -0.01 -0.02 -0.02 0.00 0.00 0.00 0.07 -0.07 -0.06 84 6 0.03 0.02 0.04 -0.04 0.01 0.01 -0.04 0.02 0.01 85 6 -0.03 -0.01 -0.05 0.03 -0.01 -0.03 -0.03 0.00 0.00 86 6 0.01 -0.01 0.06 -0.02 0.00 0.03 -0.02 0.00 0.00 87 6 -0.03 0.02 -0.04 0.01 0.01 -0.03 -0.06 0.01 0.00 88 6 -0.03 -0.01 0.02 0.00 -0.02 0.02 0.07 -0.07 0.06 89 6 0.03 0.02 -0.01 0.01 0.03 -0.02 0.02 0.01 0.00 90 6 -0.01 0.01 0.00 -0.04 -0.05 0.01 0.03 0.03 0.00 91 6 -0.02 -0.02 0.00 0.00 0.02 0.00 0.00 -0.03 -0.01 92 6 0.03 -0.01 0.00 -0.02 -0.01 0.00 -0.06 0.05 0.02 93 6 0.00 -0.03 -0.03 0.06 0.00 0.00 0.04 0.01 0.01 94 6 -0.01 0.02 0.05 -0.03 0.01 0.01 -0.06 -0.01 -0.02 95 6 0.03 -0.01 -0.04 0.00 0.00 -0.02 0.05 0.00 0.03 96 6 0.02 -0.01 0.06 0.01 0.00 0.02 0.05 0.00 -0.02 97 6 -0.04 0.03 -0.06 0.03 0.02 -0.05 -0.07 0.00 0.00 98 6 0.06 -0.02 0.02 -0.04 -0.03 0.04 0.05 0.00 0.00 99 6 -0.01 -0.02 0.01 0.04 0.02 -0.01 -0.05 0.03 -0.01 100 6 -0.02 0.02 0.00 0.00 -0.03 0.00 -0.02 -0.01 0.01 101 6 0.07 -0.02 0.00 0.01 0.01 0.00 0.02 -0.04 -0.01 102 6 -0.05 -0.01 -0.01 0.00 -0.01 -0.01 -0.10 0.06 0.03 103 6 0.03 0.03 0.02 0.01 0.00 0.00 0.05 0.01 0.00 104 6 -0.01 0.00 0.01 0.00 -0.01 -0.02 -0.05 0.00 -0.01 105 6 -0.01 -0.01 -0.03 0.01 0.00 0.01 0.04 0.01 0.06 106 6 -0.01 0.00 0.00 0.00 0.00 0.01 0.09 0.00 -0.05 107 6 0.02 -0.01 0.03 -0.01 0.00 -0.01 -0.07 0.00 -0.01 108 6 0.00 0.02 -0.02 0.01 0.03 -0.02 0.05 0.00 0.00 109 6 0.00 -0.03 0.02 -0.04 0.00 0.00 -0.10 0.07 -0.04 110 6 0.06 0.01 0.00 0.04 -0.02 0.00 0.00 -0.04 0.01 111 6 -0.06 0.02 0.00 -0.01 0.02 0.00 0.04 0.02 0.00 112 6 0.04 -0.01 0.00 0.02 0.04 0.03 -0.02 0.00 -0.01 113 6 -0.04 0.02 0.02 -0.05 -0.02 -0.02 0.06 -0.03 -0.02 114 6 -0.03 -0.01 -0.01 0.07 -0.01 -0.01 -0.04 0.00 -0.01 115 6 0.03 0.00 0.02 -0.04 0.02 0.05 -0.01 0.00 -0.01 116 6 -0.03 0.01 -0.04 0.03 -0.01 0.01 0.00 0.00 0.01 117 6 0.04 0.00 0.00 -0.05 0.00 0.00 -0.04 0.00 0.01 118 6 -0.04 -0.01 0.01 0.00 0.02 -0.02 0.06 -0.02 0.01 119 6 0.02 0.02 -0.02 0.01 -0.03 0.02 -0.02 -0.01 0.01 120 6 -0.03 0.04 0.00 -0.02 0.01 0.00 0.03 0.02 0.00 121 6 -0.04 -0.02 0.00 0.01 -0.01 0.00 -0.04 -0.02 0.00 122 6 0.04 -0.05 -0.03 -0.01 0.01 0.01 0.02 -0.03 -0.01 123 6 0.00 0.00 0.01 0.01 0.01 0.03 0.02 0.01 0.04 124 6 0.00 0.00 -0.03 -0.01 0.00 -0.01 0.01 0.00 -0.02 125 6 0.01 -0.02 0.01 0.04 -0.04 0.03 0.03 -0.02 0.01 126 6 0.00 -0.01 0.00 -0.04 -0.02 0.00 -0.05 -0.03 0.00 127 6 -0.01 0.01 0.01 0.04 -0.04 -0.03 -0.02 0.01 0.01 128 6 -0.01 -0.01 -0.02 -0.04 -0.02 -0.04 0.03 0.01 0.03 129 6 -0.04 -0.02 0.05 0.02 0.00 -0.01 0.03 0.01 -0.02 130 6 0.04 -0.02 0.01 -0.03 0.04 -0.03 -0.02 0.01 -0.01 131 1 -0.12 0.26 0.13 0.02 -0.04 -0.02 -0.09 0.19 0.09 132 1 0.11 0.23 0.03 0.02 0.00 -0.01 0.06 0.17 0.01 133 1 -0.01 -0.01 0.01 -0.05 -0.02 -0.07 -0.04 -0.04 -0.08 134 1 -0.08 -0.02 0.11 0.00 -0.01 -0.02 0.02 -0.02 -0.05 135 1 -0.04 0.08 -0.05 -0.11 0.22 -0.13 -0.08 0.18 -0.09 136 1 0.07 0.09 -0.02 0.07 0.17 -0.04 0.08 0.19 -0.02 137 1 0.00 -0.01 0.01 -0.11 0.22 0.19 0.06 -0.13 -0.11 138 1 0.02 0.01 0.05 0.15 0.14 0.27 -0.07 -0.07 -0.14 139 1 0.14 0.10 -0.26 -0.05 -0.06 0.11 -0.06 -0.05 0.13 140 1 -0.07 0.14 -0.15 0.08 -0.14 0.12 0.06 -0.11 0.11 141 1 0.09 -0.25 -0.03 0.02 -0.01 0.00 -0.05 0.19 0.01 142 1 -0.15 -0.25 -0.14 0.02 0.03 0.02 0.11 0.19 0.09 143 1 0.00 0.01 -0.02 -0.04 0.03 0.07 0.03 -0.03 -0.05 144 1 -0.08 0.03 -0.13 0.00 0.01 0.02 -0.01 -0.02 -0.03 145 1 -0.05 -0.07 0.05 -0.13 -0.21 0.13 0.08 0.15 -0.07 146 1 0.06 -0.10 0.02 0.05 -0.18 0.04 -0.04 0.17 -0.02 147 1 0.00 0.01 -0.02 -0.14 -0.20 -0.19 -0.08 -0.13 -0.12 148 1 0.02 -0.01 -0.05 0.14 -0.15 -0.27 0.07 -0.08 -0.16 149 1 0.13 -0.12 0.26 -0.05 0.07 -0.11 0.06 -0.06 0.13 150 1 -0.09 -0.13 0.15 0.10 0.14 -0.12 -0.07 -0.10 0.10 151 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 0.00 152 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 -0.01 153 6 0.00 0.00 -0.01 0.01 0.00 0.01 -0.01 0.00 0.01 154 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 155 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 156 6 0.01 0.00 -0.01 -0.01 0.00 0.01 -0.02 -0.01 0.00 157 1 0.02 0.01 -0.01 -0.03 -0.01 0.01 0.02 0.01 0.01 158 1 0.02 0.00 -0.04 -0.02 0.00 0.05 0.00 0.00 0.02 159 1 -0.02 -0.01 -0.03 0.02 0.02 0.04 0.02 0.01 0.03 160 1 -0.02 -0.01 0.00 0.03 0.01 0.00 0.06 0.02 -0.01 161 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.02 0.02 0.03 -0.02 -0.02 -0.04 -0.01 -0.02 -0.01 164 1 0.02 0.00 0.00 -0.03 0.00 0.00 -0.01 -0.02 0.00 165 1 -0.03 -0.01 0.00 0.04 0.01 0.00 0.02 0.01 0.00 166 1 -0.02 0.00 0.03 0.02 0.00 -0.06 0.02 0.00 -0.04 404 405 406 A A A Frequencies -- 1478.1587 1479.3606 1482.8540 Red. masses -- 3.7265 5.3342 5.8215 Frc consts -- 4.7973 6.8781 7.5419 %ModelSys -- 14.8286 5.2404 15.5127 %RealSys -- 85.1714 94.7596 84.4873 IR Inten -- 0.0830 0.2942 0.0367 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.05 0.00 0.02 -0.01 0.00 0.01 -0.05 -0.01 2 6 -0.01 0.01 0.00 -0.04 -0.03 -0.02 -0.03 -0.01 -0.01 3 6 -0.02 0.00 0.00 0.04 0.01 0.01 0.01 0.05 0.04 4 6 0.03 0.02 0.05 -0.01 0.00 -0.01 -0.05 -0.01 -0.03 5 6 0.05 -0.02 -0.05 -0.04 0.01 0.04 0.05 -0.01 -0.01 6 6 -0.04 0.01 -0.04 0.05 -0.01 0.03 -0.05 0.01 -0.03 7 6 -0.04 -0.01 0.05 0.00 0.00 -0.01 0.05 0.01 -0.03 8 6 0.03 -0.02 0.01 -0.03 -0.01 0.01 -0.01 -0.04 0.04 9 6 0.02 -0.01 0.00 0.05 0.02 -0.02 0.01 0.00 0.00 10 6 -0.03 0.06 -0.01 -0.03 0.02 0.00 0.01 0.03 -0.01 11 6 0.00 -0.04 0.00 -0.03 0.00 0.00 -0.07 -0.03 0.00 12 6 -0.02 0.02 0.01 0.05 0.00 0.00 0.04 0.00 -0.01 13 6 0.00 -0.01 -0.01 -0.03 -0.02 -0.01 0.03 0.03 0.03 14 6 0.00 0.01 0.01 0.00 0.00 0.01 -0.05 0.00 0.02 15 6 0.01 0.00 0.00 0.05 0.00 0.00 0.06 -0.01 -0.01 16 6 -0.01 0.00 0.01 -0.06 0.00 -0.01 -0.04 0.01 -0.04 17 6 -0.01 0.00 -0.01 0.00 0.00 0.01 0.04 -0.01 0.03 18 6 0.01 0.01 -0.01 0.02 0.02 -0.01 -0.02 -0.02 0.02 19 6 0.02 -0.02 0.01 -0.05 -0.01 0.00 -0.06 0.02 -0.02 20 6 -0.01 0.03 0.00 0.04 0.00 0.00 0.07 0.02 0.00 21 6 0.00 -0.02 0.00 -0.09 0.06 0.00 -0.05 0.02 0.00 22 6 0.04 0.00 0.00 0.00 -0.02 0.00 0.00 -0.06 -0.03 23 6 -0.03 0.04 0.03 -0.02 -0.02 -0.03 0.04 0.01 0.02 24 6 -0.02 -0.02 -0.04 -0.07 0.04 0.06 0.09 -0.01 -0.01 25 6 -0.06 0.00 -0.02 0.07 -0.02 -0.03 -0.04 0.01 0.04 26 6 0.07 0.00 -0.02 -0.05 0.01 -0.01 0.01 -0.01 0.03 27 6 -0.01 0.01 -0.02 0.06 -0.03 0.05 -0.05 0.02 -0.03 28 6 0.03 -0.02 0.02 0.02 0.02 -0.03 -0.07 -0.03 0.03 29 6 -0.05 0.01 -0.01 -0.01 0.02 0.00 0.03 0.06 -0.04 30 6 0.01 0.02 0.00 0.08 -0.06 0.01 0.03 -0.01 0.00 31 6 0.05 0.03 0.00 -0.08 0.07 0.01 0.04 0.01 0.00 32 6 0.00 -0.03 -0.01 0.02 0.00 0.01 0.02 0.03 0.02 33 6 0.01 0.00 0.00 -0.04 -0.03 -0.03 -0.05 -0.03 -0.03 34 6 -0.01 0.00 -0.01 -0.08 0.04 0.06 -0.02 0.02 0.04 35 6 -0.01 0.00 0.02 0.06 -0.02 -0.03 0.00 -0.01 -0.02 36 6 -0.01 0.00 0.00 -0.05 0.01 -0.04 -0.02 0.01 -0.03 37 6 0.03 0.00 -0.01 0.07 -0.03 0.06 0.00 -0.03 0.06 38 6 -0.05 0.00 0.00 0.05 0.03 -0.04 0.07 0.01 -0.02 39 6 0.03 0.02 -0.01 -0.03 -0.01 0.01 -0.01 0.01 0.00 40 6 -0.02 -0.02 0.00 0.08 -0.06 0.01 -0.03 -0.03 0.01 41 6 0.00 0.06 0.01 -0.02 0.00 0.00 0.05 0.00 0.00 42 6 0.00 -0.07 -0.03 0.05 0.00 0.00 -0.05 0.03 0.01 43 6 -0.01 0.05 0.05 -0.04 0.00 0.00 0.03 -0.04 -0.03 44 6 -0.04 -0.02 -0.03 -0.01 -0.01 0.00 -0.06 0.03 0.05 45 6 0.08 0.00 0.01 0.04 0.00 -0.01 -0.02 -0.01 -0.04 46 6 -0.04 0.00 0.00 -0.05 0.00 -0.01 0.01 0.01 -0.02 47 6 0.00 0.01 -0.01 0.02 0.00 0.01 0.09 -0.02 0.02 48 6 0.01 -0.03 0.03 0.03 0.01 -0.01 0.00 0.01 -0.02 49 6 0.02 0.06 -0.03 -0.05 0.00 0.00 0.05 -0.01 0.01 50 6 -0.05 -0.06 0.01 0.03 -0.02 0.00 -0.03 -0.03 0.00 51 6 0.02 0.05 0.01 0.00 -0.01 0.00 -0.09 0.01 0.00 52 6 0.00 -0.05 -0.02 -0.05 -0.01 -0.01 0.01 -0.02 -0.01 53 6 0.00 0.04 0.04 0.05 -0.01 0.00 0.01 -0.01 -0.01 54 6 0.03 -0.02 -0.04 0.00 0.00 0.00 -0.01 0.02 0.04 55 6 -0.03 0.01 0.02 -0.03 0.01 0.03 0.05 -0.01 -0.02 56 6 0.01 0.00 0.00 0.04 -0.01 0.02 -0.03 0.00 0.01 57 6 0.00 0.01 -0.02 -0.02 0.00 0.00 0.02 0.00 0.00 58 6 -0.01 -0.02 0.02 -0.04 0.00 0.00 -0.02 -0.01 0.01 59 6 0.00 0.03 -0.02 0.05 0.02 -0.02 -0.04 0.04 -0.02 60 6 0.02 -0.04 0.01 -0.01 0.03 0.00 0.05 -0.01 0.00 61 6 -0.01 0.00 0.00 -0.01 -0.07 -0.01 -0.10 0.01 0.00 62 6 0.05 0.00 0.00 0.01 0.04 0.01 0.00 0.00 0.00 63 6 -0.02 -0.05 -0.05 0.04 0.00 0.00 0.03 0.04 0.03 64 6 -0.04 0.03 0.03 0.00 -0.01 -0.01 -0.07 -0.02 -0.05 65 6 0.01 0.00 0.00 0.00 0.00 0.01 0.09 -0.01 0.00 66 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.14 0.01 0.00 67 6 0.00 -0.01 0.01 -0.02 0.00 0.01 0.09 0.01 -0.02 68 6 0.02 0.03 -0.03 -0.03 0.02 -0.01 0.01 -0.02 0.02 69 6 -0.05 0.00 0.00 -0.01 -0.03 0.01 -0.06 0.01 0.00 70 6 -0.01 0.00 0.00 0.01 0.05 -0.01 0.15 -0.01 0.00 71 6 0.01 -0.05 0.00 -0.01 -0.02 0.00 -0.08 0.00 0.00 72 6 0.00 0.05 0.02 0.05 -0.01 -0.01 0.01 0.02 0.01 73 6 -0.03 0.00 0.00 0.00 0.04 0.04 -0.01 0.00 0.00 74 6 0.01 0.00 0.01 0.00 -0.04 -0.07 -0.05 0.00 0.00 75 6 -0.03 0.00 -0.02 0.03 0.01 0.04 0.04 0.00 0.02 76 6 0.01 0.00 -0.01 -0.04 0.00 0.02 -0.02 0.00 -0.01 77 6 0.00 0.00 0.00 0.00 0.04 -0.08 0.01 0.00 0.00 78 6 0.01 0.00 0.00 0.00 -0.06 0.07 0.08 0.00 0.00 79 6 0.01 -0.03 0.02 -0.05 0.02 -0.01 -0.04 -0.04 0.03 80 6 0.01 0.03 -0.01 0.02 0.03 0.00 0.05 0.01 0.00 81 6 -0.01 -0.06 -0.01 0.02 -0.01 0.00 0.04 -0.01 0.00 82 6 0.02 0.07 0.03 -0.06 0.01 0.00 -0.05 -0.03 -0.02 83 6 -0.04 -0.03 -0.03 0.02 -0.03 -0.03 0.03 -0.01 -0.01 84 6 -0.02 0.02 0.03 0.08 0.03 0.07 0.09 0.00 0.01 85 6 0.08 -0.01 -0.01 -0.04 0.00 -0.01 -0.01 0.01 0.04 86 6 -0.04 0.00 0.00 0.05 0.00 -0.01 0.00 -0.01 0.02 87 6 0.00 -0.01 0.01 -0.07 -0.03 0.05 -0.04 -0.01 0.02 88 6 0.03 0.02 -0.02 -0.02 0.03 -0.04 -0.07 0.04 -0.04 89 6 0.01 -0.06 0.03 0.05 -0.01 0.00 0.04 0.00 -0.01 90 6 -0.04 0.07 -0.01 -0.04 -0.01 0.00 -0.03 0.04 0.00 91 6 0.04 -0.04 0.00 0.09 0.06 0.00 0.03 -0.02 0.00 92 6 0.00 0.03 0.01 -0.02 0.00 0.01 0.03 -0.03 -0.02 93 6 0.00 -0.04 -0.04 -0.05 0.00 0.00 0.01 0.01 0.01 94 6 0.03 0.02 0.04 0.00 0.00 0.00 -0.01 -0.02 -0.04 95 6 -0.01 0.00 -0.01 -0.07 -0.01 -0.03 0.01 0.01 0.02 96 6 -0.01 0.00 0.00 0.05 0.01 -0.04 -0.03 -0.01 0.04 97 6 -0.01 -0.01 0.02 0.03 0.00 0.00 0.02 0.00 0.00 98 6 -0.02 0.02 -0.02 0.04 0.00 0.00 -0.02 0.02 -0.01 99 6 0.03 -0.02 0.01 0.03 -0.01 0.01 -0.01 -0.01 0.01 100 6 -0.01 0.02 0.00 -0.09 -0.04 0.01 -0.01 0.05 -0.01 101 6 -0.01 0.01 0.00 0.09 0.05 0.00 -0.06 -0.02 0.00 102 6 0.04 0.00 0.00 0.00 -0.01 0.00 0.01 0.06 0.03 103 6 -0.01 0.00 0.00 -0.04 0.00 0.00 0.01 -0.05 -0.05 104 6 0.03 -0.02 -0.05 0.01 0.00 -0.01 -0.04 0.02 0.03 105 6 -0.05 0.01 0.03 -0.08 -0.01 -0.03 -0.03 -0.01 -0.04 106 6 0.07 -0.01 0.02 0.06 0.00 -0.01 0.00 0.01 -0.03 107 6 -0.04 0.01 -0.04 0.00 0.00 -0.02 0.06 -0.02 0.03 108 6 0.03 0.01 -0.01 0.03 -0.01 0.00 -0.01 0.04 -0.04 109 6 -0.05 -0.01 0.01 0.01 0.01 0.00 0.03 -0.07 0.04 110 6 0.01 -0.02 0.00 -0.09 -0.05 0.01 0.05 0.01 -0.01 111 6 0.00 0.04 0.00 0.03 0.00 0.00 -0.08 0.03 0.00 112 6 -0.01 -0.01 -0.01 -0.05 0.01 0.00 0.04 0.00 0.01 113 6 0.01 0.00 0.00 0.03 -0.03 -0.03 -0.06 0.05 0.04 114 6 -0.01 0.00 0.00 0.08 0.02 0.05 -0.03 -0.02 -0.04 115 6 0.01 0.00 0.00 -0.05 0.01 0.00 0.07 0.00 0.01 116 6 -0.02 0.01 -0.01 0.05 -0.01 0.00 -0.04 -0.01 0.04 117 6 0.04 0.00 0.01 -0.07 -0.02 0.05 0.02 0.03 -0.07 118 6 -0.04 0.00 0.00 -0.04 0.04 -0.04 0.07 -0.02 0.02 119 6 0.02 0.02 -0.02 0.05 -0.01 0.00 -0.07 -0.01 0.02 120 6 -0.01 -0.03 0.00 -0.03 0.00 0.00 0.07 -0.03 0.00 121 6 0.03 0.04 0.00 -0.02 0.00 0.00 0.02 0.05 0.01 122 6 -0.02 -0.01 0.00 0.03 -0.03 -0.02 -0.04 0.01 0.01 123 6 0.04 0.01 0.04 0.05 0.01 0.04 0.04 0.00 0.00 124 6 -0.04 -0.01 0.04 -0.06 -0.01 0.03 -0.05 0.00 0.03 125 6 0.02 0.00 0.00 -0.04 0.03 -0.02 0.01 0.00 0.01 126 6 -0.04 -0.06 0.01 0.03 0.01 0.00 0.01 -0.03 0.01 127 6 0.00 0.01 0.01 0.03 -0.03 -0.02 0.02 -0.03 -0.02 128 6 -0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.05 0.00 -0.02 129 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.04 0.01 -0.03 130 6 0.01 -0.02 0.01 -0.02 0.02 -0.01 -0.01 0.01 -0.01 131 1 0.00 -0.06 -0.01 -0.04 0.11 0.07 0.05 -0.17 -0.08 132 1 -0.09 -0.16 0.00 0.05 0.11 0.02 -0.15 -0.23 -0.02 133 1 -0.13 -0.05 -0.27 -0.12 -0.05 -0.27 0.01 -0.01 -0.07 134 1 0.14 0.03 -0.27 0.11 0.04 -0.27 0.02 0.02 -0.09 135 1 -0.04 0.13 -0.05 0.05 -0.14 0.09 -0.01 0.05 -0.03 136 1 0.13 0.22 -0.02 -0.07 -0.15 0.03 0.10 0.11 -0.02 137 1 0.04 -0.05 -0.03 -0.03 0.08 0.05 -0.10 0.16 0.14 138 1 0.01 0.00 0.02 0.04 0.05 0.07 0.01 0.05 0.10 139 1 0.05 0.04 -0.09 -0.04 -0.04 0.06 -0.04 -0.04 0.12 140 1 -0.06 0.10 -0.09 0.02 -0.06 0.04 0.09 -0.12 0.13 141 1 -0.07 0.16 0.00 -0.06 0.16 0.03 -0.12 0.22 0.02 142 1 0.01 0.05 0.00 0.07 0.14 0.08 0.06 0.14 0.07 143 1 -0.14 0.08 0.31 0.09 -0.05 -0.22 0.00 0.01 0.09 144 1 0.14 -0.05 0.30 -0.08 0.04 -0.21 0.03 -0.02 0.12 145 1 -0.05 -0.12 0.05 -0.08 -0.16 0.10 -0.01 -0.04 0.02 146 1 0.10 -0.23 0.02 0.07 -0.19 0.04 0.08 -0.10 0.02 147 1 0.04 0.04 0.03 0.02 0.05 0.03 -0.12 -0.15 -0.14 148 1 0.01 0.00 -0.02 -0.03 0.04 0.05 0.01 -0.06 -0.10 149 1 0.04 -0.04 0.08 0.03 -0.03 0.04 -0.05 0.06 -0.15 150 1 -0.07 -0.09 0.09 -0.01 -0.04 0.02 0.11 0.13 -0.15 151 6 -0.01 0.00 0.01 -0.02 0.00 0.01 0.00 0.00 0.00 152 6 0.02 0.01 0.00 0.02 0.01 0.00 -0.01 0.00 0.00 153 6 -0.01 0.00 -0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 154 6 -0.01 0.00 0.01 -0.01 0.00 0.02 0.00 0.00 0.00 155 6 0.01 0.00 0.01 0.01 0.00 0.01 0.00 0.00 0.00 156 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 157 1 0.04 0.01 -0.01 0.05 0.02 -0.02 -0.02 -0.01 0.00 158 1 0.03 0.00 -0.06 0.03 0.00 -0.07 -0.01 0.00 0.02 159 1 -0.02 -0.02 -0.05 -0.03 -0.02 -0.05 0.01 0.00 0.01 160 1 -0.03 -0.01 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 161 6 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.03 0.02 0.05 0.03 0.01 0.07 -0.01 0.03 -0.04 164 1 0.04 -0.01 0.00 0.06 -0.01 -0.01 -0.03 0.01 0.00 165 1 -0.06 -0.01 0.00 -0.07 -0.02 0.01 0.02 0.00 0.00 166 1 -0.03 0.00 0.07 -0.03 0.00 0.08 0.01 0.00 -0.03 407 408 409 A A A Frequencies -- 1488.4412 1490.1217 1494.6260 Red. masses -- 9.9891 10.0828 10.4005 Frc consts -- 13.0389 13.1909 13.6889 %ModelSys -- 14.7245 16.7947 11.8728 %RealSys -- 85.2755 83.2053 88.1272 IR Inten -- 0.3728 2.0884 0.0035 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.01 -0.05 -0.01 0.01 -0.02 0.00 2 6 0.01 -0.02 -0.01 0.01 0.05 0.02 -0.03 0.03 0.00 3 6 -0.05 0.05 0.03 0.00 -0.01 -0.01 0.09 -0.03 -0.02 4 6 -0.08 -0.01 -0.05 0.00 0.00 0.00 -0.06 0.02 0.03 5 6 0.03 0.00 0.02 -0.01 0.01 0.06 0.01 0.00 0.04 6 6 -0.03 0.01 -0.02 0.01 0.00 -0.06 0.02 0.00 -0.04 7 6 0.06 0.01 -0.04 -0.04 0.00 0.02 -0.08 0.01 -0.01 8 6 0.05 -0.03 0.03 -0.03 0.02 -0.01 0.09 -0.02 0.01 9 6 -0.01 0.04 -0.01 0.01 0.02 -0.01 -0.02 0.04 -0.01 10 6 0.01 -0.04 0.01 -0.01 -0.03 0.01 -0.01 -0.02 0.01 11 6 -0.02 -0.01 0.00 0.06 0.04 0.00 0.04 -0.05 -0.01 12 6 0.00 0.01 0.01 0.06 -0.04 -0.02 -0.09 0.03 0.02 13 6 -0.02 -0.05 -0.05 -0.03 0.00 0.00 0.04 -0.02 -0.02 14 6 0.01 0.03 0.04 0.03 0.00 -0.01 -0.02 0.02 0.03 15 6 -0.01 0.00 -0.01 -0.07 -0.01 -0.04 0.01 0.01 0.05 16 6 -0.04 0.00 0.01 -0.05 -0.01 0.05 0.06 0.01 -0.06 17 6 0.02 -0.02 0.04 0.02 0.02 -0.03 -0.02 0.00 0.00 18 6 -0.01 0.02 -0.03 -0.02 -0.02 0.02 0.02 0.00 0.01 19 6 0.03 -0.03 0.02 0.05 -0.02 0.02 -0.06 0.05 -0.03 20 6 0.07 0.03 0.00 0.02 0.02 0.00 -0.01 -0.06 0.01 21 6 -0.08 -0.03 0.00 0.01 0.01 0.00 -0.02 0.09 0.01 22 6 0.05 -0.05 -0.02 0.04 -0.02 -0.01 -0.03 -0.01 0.00 23 6 0.04 0.02 0.03 -0.12 0.04 0.02 -0.08 0.01 0.00 24 6 0.04 -0.02 -0.03 0.11 0.02 0.05 0.02 0.03 0.06 25 6 0.06 0.01 0.04 -0.03 0.00 -0.03 0.04 -0.02 -0.09 26 6 -0.06 -0.01 0.06 0.01 0.00 0.01 0.04 -0.01 0.07 27 6 0.03 0.03 -0.07 0.10 0.00 -0.03 0.05 0.02 -0.06 28 6 -0.07 0.00 0.01 -0.08 0.04 -0.03 -0.05 0.02 -0.01 29 6 -0.04 0.01 -0.01 0.07 -0.04 0.02 -0.05 -0.04 0.02 30 6 0.05 0.04 -0.01 -0.06 -0.02 0.00 -0.02 0.09 -0.02 31 6 -0.09 -0.04 0.00 -0.04 0.02 0.01 -0.02 -0.07 0.00 32 6 0.10 -0.05 -0.03 -0.01 -0.06 -0.03 0.07 -0.01 -0.01 33 6 -0.01 0.02 0.02 -0.05 0.05 0.03 0.03 0.00 0.01 34 6 -0.03 0.00 -0.01 0.07 0.01 0.04 0.01 -0.04 -0.08 35 6 0.12 0.00 0.01 -0.02 -0.01 -0.07 -0.03 0.02 0.08 36 6 -0.11 0.00 0.06 0.07 0.00 0.04 -0.06 0.01 -0.05 37 6 0.07 0.01 -0.02 0.04 0.01 -0.03 -0.01 -0.02 0.05 38 6 0.00 0.02 -0.02 -0.07 0.04 -0.03 0.00 -0.04 0.03 39 6 -0.10 -0.01 0.00 0.07 -0.06 0.03 0.07 0.03 -0.02 40 6 0.05 0.04 -0.01 -0.11 -0.02 0.00 0.03 -0.07 0.01 41 6 0.00 -0.02 0.00 0.14 0.08 0.01 0.03 -0.02 0.00 42 6 -0.07 0.04 0.02 0.10 -0.08 -0.03 0.04 -0.04 -0.02 43 6 0.05 -0.09 -0.07 -0.07 -0.02 -0.01 0.10 0.00 0.01 44 6 0.05 0.05 0.06 0.08 0.01 0.00 0.00 -0.02 -0.03 45 6 -0.08 0.00 -0.02 -0.11 -0.01 -0.05 -0.04 0.00 -0.01 46 6 -0.01 -0.01 0.03 -0.13 0.00 0.06 -0.06 -0.01 0.04 47 6 0.02 -0.02 0.04 0.11 0.03 -0.05 -0.02 0.00 0.01 48 6 -0.09 0.05 -0.04 -0.03 -0.05 0.05 0.05 -0.02 0.01 49 6 0.11 -0.07 0.04 0.04 -0.04 0.02 0.05 -0.03 0.02 50 6 0.08 0.06 -0.01 0.10 0.04 -0.01 0.05 0.01 -0.01 51 6 -0.06 0.04 0.00 -0.11 -0.08 -0.01 -0.04 0.03 0.00 52 6 0.10 -0.05 -0.02 -0.02 0.07 0.03 -0.10 -0.01 0.00 53 6 -0.11 0.07 0.05 0.04 0.01 0.01 -0.03 0.05 0.04 54 6 -0.12 -0.02 -0.05 -0.03 0.00 0.00 -0.03 -0.01 0.00 55 6 0.09 -0.01 0.00 0.02 0.01 0.07 0.10 -0.01 -0.02 56 6 -0.06 0.01 -0.02 0.09 0.00 -0.07 0.11 0.00 0.01 57 6 0.08 0.01 -0.04 -0.11 -0.02 0.04 0.01 0.01 -0.03 58 6 0.12 -0.04 0.03 -0.04 0.05 -0.04 0.00 0.03 -0.02 59 6 -0.09 0.07 -0.03 0.04 0.03 -0.02 -0.13 -0.01 0.01 60 6 -0.01 -0.09 0.01 -0.12 -0.05 0.01 -0.10 0.04 -0.01 61 6 0.00 0.05 0.00 0.00 0.10 0.00 0.16 0.00 0.00 62 6 0.01 0.09 0.05 0.01 -0.02 -0.01 -0.20 0.01 0.00 63 6 -0.07 -0.08 -0.07 0.05 -0.03 -0.01 0.10 -0.02 -0.01 64 6 -0.05 0.05 0.06 -0.07 0.02 0.00 0.00 0.02 0.03 65 6 0.00 -0.02 -0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 66 6 0.00 0.01 -0.02 0.00 -0.02 0.06 0.06 0.00 0.00 67 6 -0.02 -0.02 0.04 -0.10 0.04 -0.05 -0.03 0.01 -0.01 68 6 0.10 0.04 -0.04 0.02 -0.05 0.05 0.06 0.01 -0.01 69 6 0.00 -0.08 0.05 0.01 0.02 -0.01 -0.12 0.00 0.00 70 6 0.00 0.02 0.00 0.00 0.11 -0.01 0.06 0.00 0.00 71 6 0.07 0.03 0.00 0.10 -0.09 -0.01 -0.03 -0.03 0.00 72 6 -0.10 -0.04 -0.02 0.03 0.07 0.03 -0.10 0.02 0.00 73 6 0.00 0.06 0.04 -0.01 -0.04 -0.03 0.20 -0.01 0.00 74 6 0.00 -0.02 -0.04 0.01 -0.02 -0.05 -0.17 0.01 0.00 75 6 -0.10 0.00 0.00 -0.03 0.01 0.06 0.09 0.00 0.03 76 6 0.06 0.01 -0.02 -0.09 0.01 -0.07 0.11 -0.01 -0.02 77 6 0.01 0.00 0.00 0.01 -0.04 0.10 -0.22 0.01 0.01 78 6 -0.01 -0.06 0.05 -0.01 0.01 -0.01 0.24 -0.01 0.00 79 6 0.11 0.06 -0.03 -0.02 0.03 -0.02 -0.13 0.04 -0.01 80 6 0.01 -0.09 0.01 0.12 -0.06 0.01 -0.09 -0.04 0.01 81 6 -0.01 -0.02 0.00 -0.13 0.09 0.01 0.02 0.03 0.00 82 6 0.07 0.03 0.02 -0.11 -0.07 -0.03 0.04 0.03 0.02 83 6 -0.03 0.03 0.03 0.13 0.02 0.01 -0.07 0.00 0.01 84 6 -0.04 -0.02 -0.03 -0.11 0.04 0.06 0.00 -0.03 -0.06 85 6 0.08 -0.01 -0.02 0.11 -0.02 -0.05 -0.03 0.00 0.01 86 6 0.01 -0.01 0.03 0.13 -0.02 0.06 -0.05 0.01 -0.03 87 6 -0.04 0.04 -0.08 -0.11 0.02 -0.03 0.03 -0.03 0.06 88 6 0.08 0.00 0.01 0.10 0.03 -0.03 -0.04 -0.01 0.01 89 6 -0.12 -0.07 0.04 -0.06 -0.04 0.03 0.04 0.02 -0.01 90 6 -0.08 0.08 -0.01 -0.10 0.06 -0.01 0.04 -0.01 0.00 91 6 0.09 -0.05 0.00 0.04 0.01 0.01 0.00 0.07 0.00 92 6 -0.11 -0.04 -0.03 -0.01 -0.06 -0.02 0.07 -0.01 0.00 93 6 0.12 0.06 0.05 -0.03 0.01 0.01 -0.03 -0.04 -0.03 94 6 0.12 -0.03 -0.05 0.03 0.00 0.01 -0.02 0.01 0.00 95 6 -0.12 0.02 0.01 0.02 -0.01 -0.06 -0.04 -0.02 -0.09 96 6 0.11 -0.02 0.06 -0.06 0.00 0.04 -0.06 0.00 0.06 97 6 -0.08 0.02 -0.04 0.10 -0.03 0.04 0.02 -0.01 0.03 98 6 -0.12 -0.02 0.03 0.04 0.05 -0.04 -0.01 -0.03 0.02 99 6 0.10 -0.02 0.00 -0.08 -0.04 0.03 0.06 -0.04 0.02 100 6 -0.05 0.05 -0.01 0.10 -0.04 0.00 0.04 0.07 -0.01 101 6 0.08 -0.04 0.00 0.00 0.02 0.00 -0.02 -0.09 -0.01 102 6 -0.05 -0.04 -0.02 -0.04 -0.02 -0.01 -0.03 0.01 0.00 103 6 0.05 0.04 0.03 -0.01 -0.01 -0.01 0.10 0.02 0.02 104 6 0.08 -0.02 -0.05 0.01 0.00 0.00 -0.06 -0.02 -0.03 105 6 -0.06 0.02 0.03 0.02 -0.01 -0.04 0.04 0.02 0.09 106 6 0.06 -0.02 0.06 0.00 0.00 0.02 0.04 0.01 -0.07 107 6 -0.05 0.02 -0.04 0.04 -0.01 0.01 -0.08 -0.01 0.01 108 6 -0.05 -0.03 0.02 0.02 0.02 -0.01 0.10 0.01 -0.01 109 6 0.03 0.00 0.00 -0.07 -0.04 0.02 -0.05 0.04 -0.02 110 6 -0.05 0.05 -0.01 0.06 -0.01 0.00 -0.03 -0.09 0.02 111 6 0.02 -0.01 0.00 -0.05 0.04 0.00 0.04 0.04 0.01 112 6 0.01 0.01 0.01 -0.06 -0.03 -0.02 -0.10 -0.02 -0.02 113 6 0.01 0.02 0.02 0.06 0.04 0.03 0.03 0.00 0.00 114 6 0.03 -0.01 -0.01 -0.07 0.02 0.03 0.02 0.04 0.08 115 6 0.01 0.00 0.00 0.07 -0.02 -0.03 0.02 -0.01 -0.05 116 6 0.04 -0.01 0.01 0.05 -0.01 0.04 0.07 -0.02 0.06 117 6 -0.07 0.01 -0.02 -0.04 0.01 -0.03 -0.02 0.02 -0.05 118 6 0.00 0.02 -0.01 0.07 0.03 -0.03 0.02 0.04 -0.04 119 6 -0.03 -0.02 0.02 -0.04 -0.01 0.01 -0.07 -0.05 0.04 120 6 -0.06 0.04 0.00 -0.02 0.01 0.00 -0.01 0.06 -0.01 121 6 0.02 0.01 0.00 0.00 -0.05 -0.01 0.01 0.01 0.00 122 6 -0.01 -0.02 -0.01 0.00 0.06 0.02 -0.03 -0.02 0.00 123 6 -0.03 0.00 0.02 0.01 0.01 0.07 0.01 0.00 -0.03 124 6 0.02 0.00 -0.02 -0.01 0.00 -0.05 0.02 0.00 0.04 125 6 0.01 0.04 -0.02 0.00 0.03 -0.01 -0.02 -0.03 0.01 126 6 -0.01 -0.04 0.01 0.00 -0.04 0.01 -0.01 0.01 -0.01 127 6 0.01 -0.05 -0.05 0.03 -0.01 0.00 0.04 0.01 0.02 128 6 -0.01 0.03 0.04 -0.03 0.00 -0.01 -0.03 -0.02 -0.03 129 6 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.02 0.00 0.00 130 6 0.01 0.02 -0.03 0.02 -0.03 0.02 0.03 0.00 -0.01 131 1 -0.05 0.06 0.03 0.07 -0.08 -0.06 -0.07 0.05 0.02 132 1 0.03 0.03 0.01 0.06 0.05 -0.01 -0.01 -0.01 0.00 133 1 -0.07 -0.01 -0.06 -0.09 -0.04 -0.10 0.07 0.01 0.06 134 1 0.00 -0.01 0.00 -0.08 -0.02 0.05 0.09 0.01 -0.07 135 1 0.07 -0.07 0.05 0.02 0.00 0.01 -0.09 0.09 -0.05 136 1 0.04 0.04 0.01 0.09 0.10 -0.01 -0.03 -0.01 0.00 137 1 -0.09 0.12 0.07 0.02 0.00 0.00 0.07 -0.02 -0.01 138 1 -0.04 0.02 -0.02 -0.02 0.00 0.01 0.04 0.03 0.07 139 1 0.04 0.01 -0.07 -0.06 -0.01 0.05 -0.04 -0.01 0.03 140 1 0.05 -0.04 0.02 -0.02 0.03 -0.01 0.05 -0.03 0.03 141 1 -0.02 0.02 0.01 -0.06 0.06 -0.01 -0.01 0.02 0.00 142 1 0.06 0.05 0.03 -0.07 -0.07 -0.06 -0.08 -0.05 -0.03 143 1 0.06 -0.02 -0.05 0.06 -0.04 -0.07 0.07 -0.02 -0.06 144 1 -0.01 -0.01 0.01 0.08 -0.03 0.07 0.09 -0.02 0.08 145 1 -0.08 -0.06 0.05 -0.01 0.01 0.01 -0.11 -0.09 0.06 146 1 -0.02 0.03 0.01 -0.07 0.09 -0.01 -0.04 0.02 0.00 147 1 0.09 0.10 0.07 -0.02 0.01 0.01 0.07 0.02 0.02 148 1 0.05 0.01 -0.02 0.02 0.01 0.02 0.04 -0.03 -0.06 149 1 -0.04 0.01 -0.07 0.06 -0.02 0.05 -0.03 0.01 -0.02 150 1 -0.06 -0.04 0.02 0.02 0.03 -0.01 0.05 0.02 -0.02 151 6 0.00 0.00 -0.01 -0.01 0.00 0.02 0.00 0.00 0.00 152 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 153 6 0.03 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 154 6 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 0.00 155 6 -0.02 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 156 6 0.02 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 157 1 -0.09 -0.03 0.01 0.05 0.02 -0.01 0.00 0.00 0.00 158 1 -0.04 -0.01 0.05 0.02 0.00 -0.05 0.00 0.00 0.00 159 1 -0.01 0.00 0.01 -0.01 -0.01 -0.03 0.00 0.00 0.00 160 1 -0.07 -0.02 0.02 0.02 0.00 -0.01 0.00 0.00 0.00 161 6 0.00 -0.01 0.01 -0.01 0.00 -0.01 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 163 1 -0.03 0.03 -0.10 0.03 0.01 0.07 0.01 0.01 0.01 164 1 -0.08 0.03 0.01 0.05 -0.02 -0.01 0.01 0.00 0.00 165 1 0.06 0.02 -0.01 -0.09 -0.02 0.01 -0.01 0.00 0.00 166 1 0.02 0.00 -0.05 -0.04 0.01 0.09 0.00 0.00 0.01 410 411 412 A A A Frequencies -- 1503.4295 1504.2610 1505.1577 Red. masses -- 3.3994 3.1432 8.2277 Frc consts -- 4.5271 4.1905 10.9823 %ModelSys -- 10.4461 20.5489 18.3285 %RealSys -- 89.5539 79.4511 81.6715 IR Inten -- 0.3653 3.1192 2.3949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.02 0.00 -0.05 0.03 0.00 -0.05 0.06 0.00 2 6 0.01 -0.01 0.00 0.06 0.04 0.03 0.03 -0.02 0.00 3 6 0.00 0.01 0.00 -0.03 -0.03 -0.03 0.00 0.00 -0.01 4 6 0.00 -0.01 -0.03 0.03 0.00 -0.01 -0.03 0.01 0.01 5 6 -0.04 0.01 0.05 -0.03 0.01 0.00 0.01 0.00 0.04 6 6 0.04 -0.01 0.01 0.03 -0.01 0.04 0.00 0.00 -0.04 7 6 -0.03 0.01 -0.02 0.00 0.01 -0.02 -0.04 0.01 0.00 8 6 0.03 0.03 -0.03 0.01 0.00 0.00 0.03 -0.02 0.01 9 6 -0.07 -0.05 0.04 -0.01 0.00 0.00 0.01 0.00 0.00 10 6 0.06 -0.04 0.00 0.01 -0.01 0.00 -0.02 0.03 0.00 11 6 -0.01 0.04 0.00 -0.03 0.00 0.00 0.01 -0.03 0.00 12 6 0.02 0.02 0.02 0.02 0.01 0.01 0.02 0.03 0.02 13 6 -0.06 -0.03 -0.02 -0.02 -0.01 -0.01 -0.04 -0.04 -0.04 14 6 0.06 -0.02 -0.05 0.01 0.00 0.00 0.02 0.00 0.00 15 6 -0.02 0.02 0.05 -0.01 0.00 -0.01 0.01 0.00 0.02 16 6 0.01 0.00 -0.01 0.03 -0.01 0.05 -0.07 -0.01 0.01 17 6 -0.01 0.00 0.00 -0.06 0.02 -0.05 0.02 0.05 -0.09 18 6 0.01 0.00 0.00 0.07 0.03 -0.03 -0.01 -0.06 0.08 19 6 -0.03 0.00 0.00 -0.02 -0.02 0.02 -0.01 -0.04 0.02 20 6 0.03 -0.01 0.00 0.01 -0.03 0.00 0.08 0.02 -0.01 21 6 -0.02 0.02 0.00 0.06 -0.01 0.00 -0.02 0.00 0.01 22 6 -0.02 -0.02 -0.01 -0.03 0.02 0.01 -0.05 -0.05 -0.02 23 6 0.03 0.00 0.00 0.02 -0.01 0.00 0.07 0.00 0.00 24 6 -0.01 0.01 0.02 -0.02 -0.01 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0.02 -0.03 -0.10 -0.15 0.14 -0.07 -0.03 0.01 151 6 -0.05 -0.03 -0.05 -0.01 -0.01 -0.01 0.00 0.00 0.00 152 6 -0.04 0.00 0.07 -0.01 0.00 0.02 0.00 0.00 0.00 153 6 0.11 0.04 -0.03 0.03 0.01 -0.01 0.00 0.00 0.00 154 6 -0.05 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 155 6 -0.05 -0.01 0.03 -0.01 0.00 0.01 0.00 0.00 0.00 156 6 0.13 0.05 0.00 0.03 0.01 0.00 0.00 0.00 0.00 157 1 -0.36 -0.13 0.01 -0.10 -0.04 0.01 -0.01 0.00 0.00 158 1 -0.12 -0.03 0.10 -0.03 -0.01 0.03 0.00 0.00 0.00 159 1 -0.14 -0.07 -0.09 -0.04 -0.02 -0.02 0.00 0.00 0.00 160 1 -0.41 -0.16 0.05 -0.11 -0.04 0.01 -0.01 0.00 0.00 161 6 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 162 6 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.02 0.03 0.05 0.02 0.00 0.05 0.00 0.00 0.00 164 1 0.10 0.05 0.01 0.07 0.01 0.00 0.00 0.00 0.00 165 1 0.22 0.05 -0.04 0.06 0.01 -0.01 0.01 0.00 0.00 166 1 0.04 0.01 -0.15 0.01 0.00 -0.04 0.00 0.00 0.00 417 418 419 A A A Frequencies -- 1516.1022 1517.1824 1521.3942 Red. masses -- 6.8041 7.3421 9.0792 Frc consts -- 9.2146 9.9573 12.3817 %ModelSys -- 9.7393 6.8680 17.6091 %RealSys -- 90.2607 93.1320 82.3909 IR Inten -- 0.3841 0.4154 0.2465 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.08 0.02 -0.04 0.05 0.00 0.03 0.03 0.01 2 6 -0.01 -0.08 -0.03 0.04 -0.01 0.01 -0.04 -0.06 -0.03 3 6 -0.02 -0.01 -0.02 -0.05 0.00 0.00 0.05 -0.01 0.00 4 6 0.00 0.02 0.04 -0.04 0.01 0.02 0.03 0.01 0.02 5 6 0.02 0.00 0.03 0.06 -0.02 -0.06 -0.01 0.00 -0.01 6 6 -0.03 0.01 -0.07 -0.06 0.01 -0.01 0.01 0.00 0.02 7 6 0.01 -0.01 0.02 0.05 -0.01 0.01 -0.02 0.00 0.00 8 6 0.03 -0.03 0.02 0.05 0.01 -0.01 -0.04 0.00 0.01 9 6 0.01 0.05 -0.03 -0.04 -0.03 0.02 0.03 -0.04 0.01 10 6 0.00 -0.02 0.01 0.04 -0.01 0.00 -0.03 0.09 -0.02 11 6 -0.04 -0.06 0.00 -0.03 0.00 0.00 -0.02 -0.04 0.00 12 6 -0.01 0.04 0.01 -0.04 0.01 0.01 0.03 0.02 0.01 13 6 0.02 0.03 0.03 0.01 0.01 0.00 -0.03 0.01 0.01 14 6 -0.02 -0.02 -0.02 0.00 0.00 -0.01 0.02 -0.03 -0.05 15 6 0.04 0.00 -0.02 0.00 0.00 0.02 0.03 0.01 0.02 16 6 0.00 -0.01 0.06 0.01 0.01 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1 0.02 -0.07 0.02 -0.01 0.10 -0.02 0.12 -0.23 0.01 147 1 -0.03 -0.03 -0.02 0.01 0.00 0.01 0.01 0.06 0.06 148 1 -0.03 -0.01 -0.02 -0.02 0.01 0.03 -0.09 0.07 0.14 149 1 0.09 -0.09 0.21 -0.04 0.05 -0.10 0.01 0.00 0.00 150 1 -0.12 -0.16 0.16 0.04 0.08 -0.07 0.01 0.00 0.00 151 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 152 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 154 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 157 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.00 158 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 159 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 -0.01 -0.01 160 1 0.01 0.00 0.00 -0.01 -0.01 0.00 -0.02 -0.01 0.00 161 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 164 1 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 165 1 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 420 421 422 A A A Frequencies -- 1523.2500 1530.2233 1534.8596 Red. masses -- 8.3508 6.2585 4.3233 Frc consts -- 11.4161 8.6343 6.0007 %ModelSys -- 13.2490 15.4091 38.4431 %RealSys -- 86.7510 84.5909 61.5569 IR Inten -- 0.4597 0.9778 1.6164 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.05 -0.04 0.00 -0.01 0.05 0.01 2 6 0.01 0.02 0.01 -0.04 -0.03 -0.02 0.01 -0.02 0.00 3 6 0.01 -0.03 -0.02 -0.01 0.04 0.03 -0.02 -0.02 -0.02 4 6 0.02 0.00 0.01 0.04 -0.01 0.00 0.00 0.02 0.03 5 6 0.00 0.01 0.05 0.00 -0.01 -0.07 0.01 0.00 0.00 6 6 -0.01 0.00 -0.06 0.00 0.00 0.07 -0.02 0.01 -0.03 7 6 -0.01 0.00 0.01 0.02 -0.02 0.01 0.00 -0.01 0.03 8 6 0.00 0.01 0.00 0.01 0.04 -0.04 0.01 0.01 -0.01 9 6 -0.03 -0.05 0.02 -0.05 -0.01 0.02 0.00 0.02 -0.01 10 6 0.02 0.02 -0.01 0.06 -0.07 0.01 0.00 -0.03 0.01 11 6 -0.02 0.01 0.00 -0.04 0.06 0.00 0.03 0.01 0.00 12 6 -0.01 -0.03 -0.02 0.02 -0.02 -0.01 -0.02 0.00 0.00 13 6 0.05 0.05 0.05 -0.02 0.00 0.00 0.00 -0.01 -0.02 14 6 -0.04 -0.01 0.00 0.01 -0.01 -0.01 0.01 0.01 0.01 15 6 0.03 -0.01 -0.03 -0.01 0.00 0.01 -0.04 0.00 0.00 16 6 0.01 0.00 0.03 0.01 0.00 -0.01 0.04 0.00 0.00 17 6 -0.02 0.03 -0.05 0.01 -0.01 0.02 -0.01 -0.01 0.02 18 6 0.02 -0.02 0.02 -0.01 0.00 -0.01 0.00 0.01 -0.02 19 6 -0.02 0.01 0.00 0.03 -0.01 0.01 0.02 0.00 0.00 20 6 -0.02 -0.02 0.00 -0.05 0.05 -0.01 -0.02 -0.03 0.00 21 6 0.06 0.01 0.00 0.03 -0.06 0.00 0.00 0.00 0.00 22 6 0.00 0.03 0.02 0.03 0.02 0.01 0.03 0.02 0.01 23 6 -0.05 -0.07 -0.07 -0.02 0.01 0.02 -0.03 -0.01 -0.01 24 6 0.12 0.04 0.07 0.00 -0.04 -0.07 -0.05 0.01 0.01 25 6 -0.06 0.00 0.00 -0.04 0.01 0.03 0.02 -0.01 -0.02 26 6 0.02 0.00 -0.02 -0.05 0.01 -0.04 -0.01 0.00 -0.01 27 6 0.01 0.00 0.00 0.05 -0.04 0.07 0.05 0.00 -0.01 28 6 -0.09 -0.01 0.02 -0.03 0.03 -0.03 0.02 0.01 -0.01 29 6 0.07 0.02 -0.02 0.03 0.01 0.00 -0.02 -0.02 0.01 30 6 -0.03 -0.01 0.00 0.02 -0.05 0.01 -0.02 0.01 0.00 31 6 0.10 0.04 0.00 -0.03 0.02 0.00 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-0.06 -0.03 0.08 -0.05 0.01 -0.02 88 6 -0.09 0.02 -0.02 0.03 0.03 -0.03 -0.02 0.00 0.00 89 6 0.08 -0.04 0.02 0.01 0.02 -0.01 0.02 -0.01 0.00 90 6 -0.11 0.08 -0.01 -0.05 -0.03 0.01 -0.05 0.06 -0.01 91 6 0.09 -0.05 0.00 0.03 0.01 0.00 0.02 -0.04 0.00 92 6 -0.01 0.01 0.00 0.04 0.03 0.02 0.02 -0.02 -0.01 93 6 0.00 0.00 0.01 -0.04 -0.06 -0.05 0.00 0.04 0.04 94 6 0.14 -0.02 -0.02 0.06 0.00 -0.01 0.02 -0.03 -0.06 95 6 -0.12 0.01 0.02 -0.03 0.01 0.06 0.00 0.01 0.03 96 6 0.10 -0.01 0.01 -0.03 0.00 -0.04 0.00 -0.01 0.04 97 6 -0.08 0.01 -0.01 0.04 0.01 -0.01 -0.02 0.03 -0.06 98 6 -0.10 0.01 0.00 -0.06 -0.06 0.06 0.00 -0.03 0.03 99 6 0.10 -0.03 0.01 0.04 0.04 -0.03 -0.01 0.02 -0.01 100 6 -0.11 0.05 -0.01 0.02 0.03 0.00 -0.03 0.03 0.00 101 6 0.06 -0.01 0.00 -0.03 -0.05 -0.01 0.00 0.00 0.00 102 6 0.00 -0.03 -0.02 -0.03 0.02 0.01 -0.02 0.02 0.01 103 6 0.01 0.02 0.02 0.01 0.04 0.03 0.03 -0.02 -0.02 104 6 0.02 -0.01 -0.01 -0.04 -0.01 0.00 -0.01 0.01 0.02 105 6 -0.07 0.00 0.00 0.04 0.01 0.03 -0.02 0.00 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0.00 0.00 0.00 0.02 0.00 0.01 -0.08 -0.01 -0.05 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 163 1 0.00 -0.02 0.01 -0.05 -0.02 -0.14 0.16 0.00 0.50 164 1 0.01 0.00 0.00 -0.14 0.02 0.01 0.52 -0.03 -0.04 165 1 0.00 0.00 0.00 -0.05 -0.01 0.01 0.07 0.02 -0.02 166 1 0.00 0.00 0.00 -0.03 0.00 0.07 0.06 0.01 -0.12 423 424 426 A A A Frequencies -- 1539.2302 1540.4821 1542.7502 Red. masses -- 4.9419 4.3126 5.2096 Frc consts -- 6.8984 6.0298 7.3054 %ModelSys -- 14.9661 14.0993 11.5139 %RealSys -- 85.0339 85.9007 88.4861 IR Inten -- 0.0030 6.5910 4.7278 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 -0.01 0.00 -0.07 -0.02 0.00 0.02 0.00 2 6 0.06 0.04 0.03 0.02 0.08 0.03 0.00 -0.02 -0.01 3 6 -0.07 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 0.00 0.00 4 6 0.08 -0.02 -0.04 0.06 -0.02 -0.04 0.01 -0.01 -0.02 5 6 -0.08 0.02 0.05 -0.06 0.02 0.03 -0.01 0.01 0.04 6 6 0.08 -0.02 0.06 0.06 -0.02 0.05 0.00 0.00 -0.03 7 6 -0.07 0.03 -0.05 -0.05 0.02 -0.04 0.00 0.00 0.00 8 6 0.04 -0.01 0.01 0.03 0.02 -0.01 -0.02 -0.01 0.01 9 6 -0.02 -0.03 0.02 -0.04 -0.08 0.04 0.01 -0.01 0.00 10 6 0.01 0.02 -0.01 0.02 0.06 -0.02 -0.01 0.02 0.00 11 6 -0.01 0.00 0.00 -0.02 0.01 0.01 0.00 -0.01 0.00 12 6 -0.06 -0.03 -0.01 -0.03 -0.02 -0.01 -0.01 -0.03 -0.02 13 6 0.06 0.03 0.02 0.03 -0.01 -0.02 0.04 0.07 0.07 14 6 -0.07 0.02 0.05 -0.04 0.04 0.07 -0.03 -0.03 -0.04 15 6 0.07 -0.01 -0.03 0.04 -0.01 -0.03 0.04 0.00 -0.02 16 6 -0.03 0.01 -0.01 -0.05 0.01 -0.03 -0.02 0.00 0.01 17 6 0.03 -0.02 0.03 0.05 -0.03 0.07 0.01 -0.03 0.05 18 6 -0.01 0.01 -0.01 -0.04 0.00 -0.02 0.00 0.04 -0.05 19 6 0.00 0.01 -0.01 0.04 0.02 -0.01 0.02 -0.02 0.02 20 6 0.05 -0.03 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 21 6 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 -0.02 0.00 0.00 22 6 0.00 0.01 0.00 0.01 0.03 0.01 0.02 0.01 0.01 23 6 0.08 0.00 0.01 -0.02 0.03 0.02 -0.02 -0.02 -0.02 24 6 -0.09 -0.01 -0.03 0.02 -0.02 -0.04 0.03 0.00 0.01 25 6 0.00 0.00 0.01 -0.04 0.01 0.01 -0.01 0.00 0.02 26 6 0.00 0.00 0.01 0.03 -0.01 0.02 -0.01 0.00 -0.02 27 6 0.05 0.02 -0.04 -0.02 0.01 -0.02 0.04 0.00 -0.01 28 6 -0.02 -0.03 0.03 0.02 -0.02 0.02 -0.05 -0.02 0.02 29 6 -0.01 0.00 0.00 -0.01 -0.03 0.01 0.04 0.01 -0.01 30 6 0.02 0.02 0.00 0.02 0.02 -0.01 -0.01 0.00 0.00 31 6 -0.02 0.00 0.00 0.01 0.05 0.01 0.03 -0.01 0.00 32 6 0.03 0.00 0.00 -0.01 -0.04 -0.02 -0.04 0.02 0.01 33 6 0.02 -0.01 -0.01 0.02 0.00 -0.01 0.01 0.01 0.01 34 6 -0.03 0.00 0.00 -0.03 0.02 0.03 -0.02 0.00 0.00 35 6 -0.03 0.00 0.00 0.03 0.00 0.00 -0.02 -0.01 -0.05 36 6 0.03 0.00 -0.01 -0.02 0.00 -0.01 0.05 -0.01 0.03 37 6 0.00 -0.01 0.02 0.03 -0.01 0.02 -0.01 0.00 0.00 38 6 0.00 0.01 -0.01 -0.03 0.00 -0.01 0.02 0.03 -0.03 39 6 0.00 0.03 -0.01 0.00 0.04 -0.02 -0.09 0.02 -0.01 40 6 -0.03 -0.03 0.01 -0.01 -0.04 0.01 0.05 -0.01 0.00 41 6 0.01 0.03 0.00 0.01 0.05 0.00 -0.04 0.01 0.00 42 6 -0.06 0.00 0.00 0.01 -0.03 -0.02 0.01 0.02 0.01 43 6 -0.03 0.03 0.02 0.00 0.02 0.02 0.02 -0.04 -0.03 44 6 0.01 -0.01 -0.01 0.02 -0.01 -0.03 0.01 0.02 0.02 45 6 0.07 0.00 0.02 -0.02 0.01 0.02 -0.02 0.00 0.01 46 6 -0.03 -0.01 0.02 0.03 0.00 0.01 -0.02 0.00 -0.01 47 6 -0.06 0.01 -0.02 -0.03 0.01 -0.02 0.00 0.00 0.00 48 6 0.04 -0.04 0.04 0.02 -0.02 0.02 0.00 -0.03 0.02 49 6 0.01 0.03 -0.02 -0.02 0.03 -0.02 0.04 0.03 -0.02 50 6 0.02 -0.02 0.00 0.00 -0.05 0.01 -0.04 -0.02 0.00 51 6 0.00 0.02 0.00 0.00 0.05 0.00 0.01 -0.02 0.00 52 6 -0.02 0.00 0.00 -0.02 -0.04 -0.02 -0.03 0.04 0.02 53 6 -0.02 0.01 0.01 0.02 0.02 0.02 0.04 -0.04 -0.03 54 6 0.02 0.00 0.01 -0.03 0.00 -0.01 0.00 0.02 0.05 55 6 0.03 0.00 0.00 0.02 0.00 0.01 0.02 -0.01 -0.02 56 6 -0.02 0.00 0.01 -0.02 0.00 -0.01 0.01 0.00 0.02 57 6 -0.02 0.01 -0.01 0.02 0.00 0.00 -0.06 0.01 -0.02 58 6 0.00 -0.02 0.02 -0.01 -0.03 0.03 0.09 -0.03 0.02 59 6 -0.01 0.03 -0.02 0.02 0.05 -0.03 -0.01 0.04 -0.02 60 6 0.05 -0.03 0.01 -0.01 -0.06 0.01 -0.02 -0.06 0.01 61 6 -0.08 0.00 0.00 0.01 0.06 0.01 0.05 0.01 0.00 62 6 0.09 -0.01 0.00 0.00 -0.04 -0.02 -0.03 0.05 0.02 63 6 -0.03 -0.02 -0.02 0.01 0.02 0.02 0.00 -0.06 -0.05 64 6 0.01 0.00 0.01 -0.02 -0.01 -0.02 -0.01 0.04 0.05 65 6 -0.05 0.00 0.00 0.00 0.00 0.01 0.01 -0.01 -0.01 66 6 0.09 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 67 6 -0.06 -0.01 0.01 0.02 0.01 -0.02 0.01 0.01 -0.02 68 6 0.04 0.04 -0.04 -0.02 -0.02 0.02 0.01 -0.03 0.03 69 6 -0.07 0.00 0.00 0.00 0.04 -0.02 -0.03 0.04 -0.02 70 6 0.00 0.01 0.00 0.00 -0.05 0.01 0.03 -0.02 0.00 71 6 0.00 -0.03 0.00 0.00 0.05 0.00 -0.03 -0.04 0.00 72 6 -0.02 0.00 0.00 0.01 -0.04 -0.02 0.03 0.07 0.03 73 6 0.05 0.00 0.00 0.00 0.02 0.02 -0.01 -0.06 -0.06 74 6 -0.06 0.00 0.00 0.00 -0.01 -0.02 -0.02 0.03 0.05 75 6 0.03 0.00 0.00 -0.02 0.00 0.01 -0.01 -0.01 -0.05 76 6 -0.02 0.00 -0.01 0.01 0.00 -0.01 -0.04 0.00 0.02 77 6 0.04 0.00 0.00 0.00 0.01 -0.01 0.05 0.01 -0.02 78 6 0.01 0.00 0.00 -0.01 -0.03 0.03 -0.06 -0.04 0.04 79 6 -0.01 -0.04 0.02 -0.01 0.05 -0.03 0.06 0.05 -0.03 80 6 0.05 0.03 -0.01 0.00 -0.06 0.01 -0.02 -0.03 0.01 81 6 0.01 -0.04 0.00 -0.01 0.05 0.00 -0.04 0.01 0.00 82 6 -0.06 0.01 0.00 -0.01 -0.03 -0.02 0.04 0.05 0.03 83 6 0.08 -0.01 -0.01 0.02 0.02 0.02 -0.03 -0.04 -0.04 84 6 -0.08 0.02 0.03 -0.01 -0.02 -0.04 -0.02 0.02 0.02 85 6 0.06 -0.01 -0.02 0.02 0.00 0.02 0.02 -0.01 -0.01 86 6 -0.02 0.01 -0.02 -0.03 0.00 0.01 -0.03 0.00 -0.01 87 6 0.04 -0.02 0.04 0.02 0.01 -0.02 0.01 0.01 -0.01 88 6 -0.02 0.03 -0.03 -0.03 -0.01 0.02 -0.02 -0.04 0.04 89 6 0.01 -0.04 0.02 0.02 0.03 -0.02 0.02 0.04 -0.03 90 6 0.01 0.03 -0.01 -0.01 -0.05 0.01 0.00 0.00 0.00 91 6 -0.02 0.00 0.00 0.00 0.04 0.01 0.01 -0.02 0.00 92 6 0.03 0.00 0.00 0.00 -0.04 -0.02 0.03 0.03 0.01 93 6 -0.02 0.00 0.00 -0.01 0.03 0.02 -0.04 -0.05 -0.05 94 6 0.02 -0.01 -0.01 0.03 -0.01 -0.01 0.04 0.03 0.06 95 6 -0.03 0.00 0.01 -0.03 0.00 0.00 -0.04 -0.01 -0.05 96 6 0.03 0.00 0.02 0.03 0.00 -0.01 0.02 -0.01 0.05 97 6 -0.02 0.00 0.00 -0.02 0.00 -0.01 0.00 0.02 -0.04 98 6 0.01 0.02 -0.02 0.01 -0.03 0.03 -0.01 -0.02 0.02 99 6 -0.01 -0.03 0.01 -0.01 0.04 -0.02 0.00 0.00 0.00 100 6 -0.03 0.04 -0.01 0.02 -0.04 0.01 0.04 -0.02 0.00 101 6 -0.01 0.01 0.00 0.00 -0.03 -0.01 0.02 0.01 0.00 102 6 0.00 0.00 0.00 -0.01 0.03 0.01 -0.03 -0.01 0.00 103 6 -0.07 0.01 0.01 0.02 -0.01 0.00 0.06 -0.02 -0.02 104 6 0.09 0.02 0.05 -0.06 -0.02 -0.04 0.00 0.00 0.00 105 6 0.00 0.00 -0.01 0.04 0.00 0.01 0.01 0.01 0.04 106 6 0.01 0.00 -0.01 -0.03 0.00 0.01 0.02 0.00 -0.03 107 6 -0.07 -0.02 0.05 0.05 0.01 -0.04 -0.04 0.00 0.00 108 6 0.04 0.01 -0.01 -0.02 0.02 -0.01 0.08 -0.03 0.03 109 6 -0.01 0.00 0.00 0.01 -0.03 0.01 -0.04 0.02 -0.01 110 6 0.02 -0.02 0.00 -0.01 0.02 -0.01 0.02 0.00 0.00 111 6 -0.01 0.00 0.00 0.01 0.01 0.01 -0.06 -0.04 0.00 112 6 -0.06 0.04 0.01 0.03 -0.03 -0.01 0.03 -0.03 -0.02 113 6 0.02 0.01 0.01 -0.03 0.00 -0.01 -0.02 0.03 0.02 114 6 -0.04 0.00 -0.01 0.03 0.01 0.03 0.04 -0.01 -0.01 115 6 0.09 0.00 0.04 -0.05 -0.01 -0.03 -0.02 0.00 -0.03 116 6 -0.03 0.00 0.01 0.04 0.00 -0.03 -0.08 0.00 0.06 117 6 0.00 0.01 -0.02 -0.03 -0.01 0.02 0.03 -0.01 0.01 118 6 0.01 -0.01 0.01 0.03 0.00 0.00 -0.04 0.03 -0.03 119 6 -0.01 -0.01 0.01 -0.03 0.03 -0.01 0.10 -0.06 0.04 120 6 0.06 0.02 -0.01 -0.01 0.00 0.01 -0.08 -0.01 0.00 121 6 -0.05 -0.01 0.01 0.00 -0.07 -0.02 0.07 0.06 0.00 122 6 0.06 -0.05 -0.03 -0.02 0.08 0.03 -0.05 0.01 0.01 123 6 -0.09 -0.01 -0.05 0.06 0.01 0.03 0.00 0.00 0.04 124 6 0.08 0.01 -0.06 -0.06 -0.01 0.05 0.03 0.00 -0.05 125 6 -0.02 0.04 -0.02 0.02 -0.08 0.04 -0.06 0.02 -0.02 126 6 0.00 -0.03 0.01 -0.01 0.06 -0.02 0.07 0.06 -0.01 127 6 0.07 -0.04 -0.02 -0.03 -0.01 -0.02 -0.04 0.08 0.08 128 6 -0.07 -0.01 -0.05 0.05 0.03 0.07 0.01 -0.04 -0.05 129 6 0.03 0.02 -0.03 -0.05 -0.03 0.07 0.08 -0.02 0.00 130 6 -0.01 -0.01 0.02 0.03 0.00 -0.02 -0.09 0.10 -0.09 131 1 -0.03 0.13 0.07 0.07 -0.08 -0.06 0.02 -0.14 -0.07 132 1 0.04 0.15 0.02 0.06 0.02 -0.02 -0.06 -0.16 -0.01 133 1 0.07 0.05 0.25 -0.05 -0.03 -0.17 -0.01 0.00 0.02 134 1 -0.10 -0.04 0.28 0.07 0.03 -0.19 -0.03 -0.02 0.04 135 1 0.01 -0.01 0.01 -0.08 0.10 -0.07 0.03 -0.16 0.09 136 1 0.01 -0.02 0.01 -0.04 0.01 -0.02 -0.09 -0.21 0.03 137 1 -0.06 0.17 0.14 0.00 -0.07 -0.07 0.10 -0.14 -0.09 138 1 0.06 0.09 0.19 -0.09 -0.06 -0.16 0.02 -0.04 -0.04 139 1 -0.02 -0.01 0.04 0.08 0.05 -0.15 -0.04 -0.10 0.21 140 1 0.01 -0.04 0.04 0.00 0.06 -0.07 0.13 -0.25 0.22 141 1 0.03 -0.16 -0.01 -0.06 0.04 -0.02 0.02 -0.01 0.00 142 1 -0.04 -0.13 -0.07 -0.08 -0.06 -0.05 0.03 0.03 0.02 143 1 0.06 -0.05 -0.24 0.05 -0.04 -0.18 0.05 -0.03 -0.07 144 1 -0.09 0.05 -0.27 -0.07 0.04 -0.19 0.02 -0.01 -0.01 145 1 0.00 0.01 -0.01 0.10 0.10 -0.08 0.00 -0.02 0.01 146 1 0.00 0.03 -0.01 0.04 0.01 -0.02 0.02 -0.04 0.01 147 1 -0.06 -0.14 -0.13 0.00 -0.06 -0.07 -0.12 -0.14 -0.10 148 1 0.05 -0.09 -0.18 0.07 -0.06 -0.14 -0.05 -0.03 -0.01 149 1 -0.02 0.02 -0.05 -0.08 0.06 -0.17 -0.04 0.01 -0.05 150 1 0.02 0.05 -0.05 0.01 0.07 -0.08 -0.07 -0.05 0.03 151 6 0.01 0.01 0.01 0.04 0.03 0.01 0.04 0.03 0.01 152 6 -0.01 0.00 0.00 -0.03 -0.01 0.00 -0.02 -0.01 0.00 153 6 0.00 0.00 0.01 0.00 0.00 0.01 -0.01 0.00 0.01 154 6 0.01 0.00 -0.01 0.02 0.00 -0.02 0.02 0.00 -0.01 155 6 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.01 -0.01 -0.01 156 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 157 1 -0.01 0.00 0.01 -0.01 0.00 0.02 0.01 0.01 0.01 158 1 -0.01 0.00 0.03 -0.02 0.00 0.07 -0.01 0.00 0.05 159 1 -0.01 0.00 0.00 0.01 0.01 0.04 0.02 0.02 0.05 160 1 -0.01 0.00 0.00 0.02 0.01 0.00 0.03 0.02 0.00 161 6 -0.02 0.00 -0.01 -0.06 -0.02 -0.04 -0.06 -0.02 -0.03 162 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 163 1 0.04 -0.01 0.12 0.10 0.01 0.35 0.08 0.01 0.27 164 1 0.12 -0.01 -0.01 0.36 -0.01 -0.03 0.28 -0.01 -0.03 165 1 0.00 0.00 0.00 0.04 0.01 -0.01 0.02 0.00 0.00 166 1 0.01 0.00 -0.02 0.04 0.00 -0.08 0.03 0.00 -0.05 427 428 429 A A A Frequencies -- 1542.9958 1545.5684 1549.1811 Red. masses -- 5.0980 6.9085 7.0576 Frc consts -- 7.1512 9.7232 9.9796 %ModelSys -- 10.0069 8.7266 16.6706 %RealSys -- 89.9931 91.2734 83.3294 IR Inten -- 1.5086 0.0007 0.1810 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.06 0.00 -0.01 -0.01 0.00 -0.01 -0.09 -0.02 2 6 -0.06 -0.01 -0.02 0.01 0.01 0.00 0.03 0.10 0.04 3 6 0.07 0.02 0.02 -0.01 0.01 0.01 0.00 -0.04 -0.02 4 6 0.00 0.00 0.00 0.03 -0.01 -0.02 0.00 0.01 0.02 5 6 -0.01 0.00 -0.02 -0.04 0.01 0.02 0.00 -0.01 -0.05 6 6 0.02 -0.01 0.03 0.04 -0.01 0.03 0.01 -0.01 0.05 7 6 -0.04 0.00 0.00 -0.06 0.01 -0.01 -0.01 0.01 -0.02 8 6 0.07 0.02 -0.03 0.11 0.01 -0.02 0.01 -0.03 0.02 9 6 -0.06 -0.01 0.02 -0.10 -0.04 0.04 0.03 0.10 -0.05 10 6 0.05 -0.06 0.01 0.09 -0.06 0.00 -0.01 -0.09 0.03 11 6 -0.04 0.04 0.00 -0.13 0.03 0.00 0.02 0.01 -0.01 12 6 0.02 0.01 0.01 0.11 0.02 0.01 0.01 0.01 0.00 13 6 -0.02 -0.04 -0.05 -0.09 -0.04 -0.03 -0.01 0.04 0.05 14 6 0.00 0.02 0.03 0.08 -0.02 -0.04 0.02 -0.05 -0.08 15 6 0.01 0.00 0.02 -0.09 0.01 0.03 -0.01 0.02 0.05 16 6 -0.10 0.01 -0.06 0.06 0.00 0.00 0.00 0.01 -0.05 17 6 0.09 0.00 0.03 -0.03 0.01 -0.01 0.02 -0.05 0.09 18 6 -0.11 -0.07 0.07 0.03 0.01 -0.01 0.00 0.04 -0.05 19 6 0.12 0.05 -0.03 -0.03 0.00 0.00 0.01 0.01 0.00 20 6 -0.09 0.02 0.00 0.02 0.01 0.00 0.02 0.00 0.01 21 6 0.01 -0.01 0.00 0.00 -0.01 0.00 -0.02 -0.02 -0.01 22 6 -0.02 0.01 0.00 0.00 0.00 0.00 0.01 0.03 0.01 23 6 -0.05 0.03 0.03 0.01 0.01 0.01 -0.04 0.04 0.03 24 6 -0.01 -0.01 -0.01 -0.03 -0.01 -0.02 -0.02 -0.01 -0.02 25 6 0.00 -0.01 -0.03 0.00 0.00 -0.01 0.01 -0.01 -0.04 26 6 0.01 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.03 27 6 0.03 -0.01 0.01 0.07 0.01 -0.02 -0.01 -0.01 0.02 28 6 -0.04 0.04 -0.03 -0.09 0.01 0.00 -0.04 0.04 -0.03 29 6 -0.02 -0.01 0.01 -0.02 0.02 -0.01 0.00 0.03 -0.01 30 6 0.01 0.00 0.00 0.02 0.01 0.00 -0.02 -0.02 0.01 31 6 0.02 0.02 0.00 0.11 0.00 0.00 0.00 -0.04 0.00 32 6 0.02 -0.03 -0.01 -0.11 0.03 0.01 0.01 0.02 0.01 33 6 -0.01 -0.02 -0.02 -0.01 0.00 0.00 -0.01 0.02 0.02 34 6 0.03 0.01 0.01 0.01 0.01 0.01 0.02 -0.02 -0.04 35 6 -0.06 0.01 0.03 0.09 0.00 0.02 -0.04 0.00 -0.02 36 6 0.06 0.00 -0.03 -0.07 0.00 0.00 -0.04 0.00 0.02 37 6 0.03 0.01 -0.02 0.00 0.00 0.00 0.01 -0.02 0.04 38 6 -0.04 -0.01 0.02 0.00 -0.01 0.01 -0.01 0.01 -0.02 39 6 -0.05 0.01 -0.01 0.04 0.00 0.00 0.01 0.03 -0.01 40 6 0.08 0.02 0.00 -0.02 0.00 0.00 0.00 -0.04 0.01 41 6 -0.06 0.00 0.00 0.01 0.00 0.00 -0.02 0.07 0.01 42 6 0.04 -0.05 -0.02 0.00 0.00 0.00 0.04 -0.08 -0.04 43 6 0.02 0.05 0.04 -0.02 0.01 0.01 -0.02 0.08 0.06 44 6 -0.01 -0.03 -0.04 0.02 -0.01 -0.02 0.01 -0.04 -0.06 45 6 0.02 0.00 0.01 0.02 0.00 0.02 0.01 0.01 0.03 46 6 -0.04 0.00 0.00 -0.05 0.00 0.00 -0.01 0.01 -0.03 47 6 0.01 -0.01 0.02 -0.04 -0.01 0.02 0.01 -0.04 0.07 48 6 0.01 0.02 -0.02 0.06 -0.01 0.00 -0.02 0.07 -0.07 49 6 0.03 -0.04 0.02 0.07 -0.02 0.01 0.04 -0.08 0.05 50 6 -0.01 0.00 0.00 -0.09 0.00 0.00 -0.01 0.07 -0.01 51 6 -0.02 0.03 0.00 -0.06 -0.02 0.00 0.00 -0.04 0.00 52 6 0.01 -0.05 -0.03 0.05 -0.02 -0.01 0.04 0.03 0.02 53 6 -0.02 0.05 0.04 0.09 -0.01 0.00 -0.04 -0.04 -0.04 54 6 0.05 -0.03 -0.04 -0.07 -0.01 -0.03 0.04 0.03 0.06 55 6 0.00 0.01 0.04 -0.04 0.00 0.01 -0.02 -0.02 -0.11 56 6 -0.04 0.00 -0.01 0.02 0.00 -0.03 -0.02 -0.02 0.11 57 6 -0.04 -0.01 0.03 0.06 0.00 0.00 0.04 0.03 -0.07 58 6 0.04 0.00 -0.01 -0.03 0.01 -0.01 -0.04 -0.04 0.04 59 6 0.06 -0.04 0.02 -0.02 0.00 0.00 0.03 0.03 -0.02 60 6 -0.04 0.01 0.00 0.03 0.02 0.00 0.01 -0.03 0.00 61 6 0.09 -0.02 0.00 -0.05 0.00 0.00 0.00 0.06 0.01 62 6 -0.06 -0.02 -0.01 0.04 0.00 0.00 -0.01 -0.10 -0.05 63 6 0.03 0.01 0.01 -0.02 -0.01 -0.01 0.03 0.08 0.06 64 6 0.00 0.00 0.00 0.02 0.00 0.01 -0.01 -0.04 -0.06 65 6 0.01 0.01 0.00 -0.03 0.00 0.00 0.00 0.01 0.03 66 6 0.01 0.00 0.01 0.09 -0.01 0.01 0.00 0.01 -0.04 67 6 0.00 0.01 -0.02 -0.04 0.02 -0.03 -0.02 -0.03 0.07 68 6 0.00 0.01 -0.01 0.05 0.00 0.00 0.03 0.07 -0.07 69 6 -0.04 -0.02 0.01 -0.14 0.01 0.00 -0.01 -0.10 0.06 70 6 0.03 0.01 0.00 0.15 0.00 0.00 0.00 0.07 -0.02 71 6 0.00 0.00 0.00 -0.05 0.02 0.00 -0.01 -0.04 0.00 72 6 -0.02 -0.01 0.00 0.05 0.01 0.01 -0.03 0.03 0.02 73 6 0.00 0.04 0.03 -0.12 0.01 0.00 0.00 -0.04 -0.04 74 6 -0.04 -0.02 -0.03 0.10 -0.01 -0.01 0.01 0.05 0.10 75 6 0.02 0.00 -0.01 -0.04 0.00 0.00 0.01 -0.02 -0.11 76 6 -0.01 0.00 0.00 0.02 -0.01 0.03 0.02 -0.02 0.11 77 6 0.08 -0.01 0.01 -0.07 0.00 0.00 0.00 0.05 -0.10 78 6 -0.10 0.03 -0.02 0.05 0.00 0.00 0.00 -0.04 0.04 79 6 0.02 -0.02 0.01 -0.03 0.00 0.00 -0.03 0.03 -0.02 80 6 -0.03 0.05 -0.01 0.02 -0.01 0.00 -0.02 -0.03 0.00 81 6 -0.05 0.00 0.00 0.01 -0.01 0.00 0.03 0.07 0.01 82 6 0.02 0.01 0.00 0.00 0.00 0.00 -0.05 -0.08 -0.04 83 6 -0.04 0.01 0.00 0.01 -0.01 -0.01 0.05 0.03 0.03 84 6 0.02 0.00 0.00 -0.02 0.01 0.02 0.02 -0.02 -0.02 85 6 -0.01 0.00 -0.01 0.01 -0.01 -0.02 -0.01 0.01 0.03 86 6 -0.03 0.00 0.01 -0.04 0.00 0.00 0.02 0.01 -0.03 87 6 0.04 0.00 0.00 0.06 -0.01 0.02 0.00 -0.01 0.02 88 6 -0.06 0.01 0.00 -0.10 0.01 0.00 0.04 0.03 -0.03 89 6 0.05 -0.02 0.01 0.08 0.01 -0.01 -0.04 -0.08 0.05 90 6 -0.03 0.03 0.00 -0.10 0.02 0.00 0.02 0.07 -0.01 91 6 0.03 -0.01 0.00 0.11 -0.01 0.00 0.00 -0.04 0.00 92 6 -0.02 -0.01 0.00 -0.11 -0.02 -0.01 -0.01 0.02 0.01 93 6 0.02 0.01 0.01 0.09 0.01 0.01 0.04 -0.04 -0.03 94 6 0.03 -0.01 -0.02 -0.07 0.01 0.02 -0.03 0.03 0.06 95 6 -0.04 0.01 0.03 0.09 -0.01 -0.02 0.04 -0.01 -0.02 96 6 0.08 0.00 -0.01 -0.07 0.00 0.00 0.04 -0.01 0.02 97 6 -0.08 0.01 -0.01 0.06 0.00 0.00 -0.04 0.03 -0.07 98 6 0.09 0.01 -0.02 -0.03 -0.01 0.01 0.03 -0.04 0.04 99 6 -0.11 -0.01 0.01 0.03 0.00 0.00 0.00 0.03 -0.01 100 6 0.07 -0.01 0.00 -0.02 0.01 0.00 -0.01 -0.04 0.01 101 6 0.00 0.00 0.00 0.00 0.01 0.00 0.02 -0.02 -0.01 102 6 0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.03 0.01 103 6 0.03 -0.02 -0.01 -0.01 -0.01 -0.01 -0.01 -0.03 -0.02 104 6 0.01 0.01 0.02 0.04 0.01 0.02 -0.01 0.00 0.02 105 6 -0.01 0.00 -0.01 0.00 0.00 0.01 -0.01 -0.01 -0.04 106 6 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 0.03 107 6 -0.02 0.00 0.00 -0.07 0.00 0.02 0.02 0.01 -0.02 108 6 0.02 0.00 0.00 0.11 -0.02 0.02 -0.01 -0.03 0.02 109 6 0.02 -0.01 0.01 -0.02 -0.02 0.01 0.00 0.02 -0.01 110 6 -0.01 0.00 0.00 0.02 -0.01 0.00 0.02 -0.02 0.01 111 6 -0.02 -0.01 0.00 -0.13 -0.02 -0.01 -0.03 0.01 -0.01 112 6 -0.01 0.02 0.01 0.11 -0.03 -0.01 0.00 0.01 0.00 113 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.02 0.02 114 6 -0.01 0.00 -0.01 0.01 -0.01 -0.01 -0.02 -0.02 -0.04 115 6 0.05 0.00 0.01 -0.09 0.00 -0.03 0.01 0.01 0.05 116 6 -0.07 0.00 0.01 0.06 0.00 0.00 0.00 0.01 -0.05 117 6 0.00 0.00 0.01 0.00 0.00 -0.01 -0.02 -0.02 0.04 118 6 0.00 -0.02 0.02 0.01 0.01 -0.01 0.01 0.01 -0.02 119 6 0.07 -0.01 0.00 -0.04 0.01 0.00 -0.01 0.01 0.00 120 6 -0.06 -0.01 0.00 0.02 -0.01 0.00 -0.02 0.01 0.01 121 6 0.04 0.01 0.00 -0.01 0.01 0.00 0.00 -0.09 -0.02 122 6 -0.03 0.03 0.02 0.01 -0.01 0.00 -0.01 0.10 0.04 123 6 -0.02 -0.01 -0.03 -0.04 -0.01 -0.02 0.00 -0.01 -0.05 124 6 0.02 0.00 0.01 0.05 0.00 -0.03 -0.02 0.00 0.06 125 6 -0.02 0.01 -0.01 -0.09 0.05 -0.04 -0.01 0.10 -0.05 126 6 0.02 0.01 0.00 0.10 0.04 0.00 0.00 -0.09 0.02 127 6 0.02 -0.04 -0.04 -0.08 0.04 0.02 0.01 0.04 0.05 128 6 -0.03 0.02 0.02 0.08 0.01 0.04 -0.02 -0.05 -0.08 129 6 0.06 0.02 -0.05 -0.04 0.00 0.01 -0.03 -0.04 0.09 130 6 -0.05 0.01 0.00 0.03 -0.02 0.01 0.01 0.04 -0.06 131 1 0.04 -0.12 -0.06 0.00 0.00 0.00 0.12 -0.13 -0.10 132 1 -0.01 -0.08 -0.01 -0.03 -0.02 0.00 0.09 0.06 -0.02 133 1 0.05 0.02 0.08 0.04 0.03 0.12 0.05 0.03 0.04 134 1 0.01 0.00 0.03 -0.01 -0.01 0.09 0.07 0.03 -0.09 135 1 0.01 -0.04 0.02 0.05 -0.21 0.12 0.12 -0.13 0.11 136 1 -0.02 -0.06 0.01 -0.04 -0.21 0.03 0.10 0.06 0.02 137 1 -0.07 0.11 0.08 0.02 -0.13 -0.12 0.05 -0.04 0.00 138 1 -0.04 0.02 0.01 -0.06 -0.09 -0.18 0.11 0.04 0.15 139 1 -0.06 -0.05 0.15 -0.01 0.02 -0.04 0.12 0.03 -0.17 140 1 -0.01 -0.07 0.08 -0.02 0.07 -0.06 0.06 -0.04 0.00 141 1 -0.03 0.17 0.01 -0.02 0.02 0.00 -0.08 0.06 -0.02 142 1 0.05 0.16 0.08 0.00 0.00 0.00 -0.13 -0.12 -0.10 143 1 0.01 -0.01 -0.04 0.03 -0.03 -0.11 -0.05 0.03 0.05 144 1 -0.01 0.01 -0.03 -0.01 0.01 -0.08 -0.06 0.04 -0.08 145 1 0.04 0.13 -0.08 0.07 0.21 -0.13 -0.14 -0.12 0.11 146 1 -0.07 0.20 -0.02 -0.03 0.22 -0.03 -0.09 0.07 0.02 147 1 0.06 0.06 0.04 0.05 0.15 0.13 -0.06 -0.03 0.01 148 1 0.00 0.02 0.03 -0.04 0.10 0.19 -0.11 0.06 0.16 149 1 -0.05 0.12 -0.25 -0.01 -0.02 0.03 -0.12 0.05 -0.17 150 1 0.13 0.23 -0.22 -0.02 -0.05 0.05 -0.06 -0.03 0.00 151 6 -0.04 -0.02 -0.01 -0.01 -0.01 0.00 -0.01 0.00 0.00 152 6 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 154 6 -0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 156 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 157 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 158 1 0.01 0.00 -0.05 0.00 0.00 -0.01 0.00 0.00 0.00 159 1 -0.02 -0.02 -0.05 -0.01 -0.01 -0.02 -0.01 0.00 -0.01 160 1 -0.03 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 161 6 0.05 0.02 0.03 0.01 0.00 0.01 0.01 0.00 0.00 162 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 -0.08 -0.01 -0.26 -0.02 -0.01 -0.06 0.00 -0.01 -0.01 164 1 -0.28 0.01 0.03 -0.06 0.00 0.01 -0.02 0.01 0.00 165 1 -0.02 -0.01 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 166 1 -0.03 0.00 0.06 -0.01 0.00 0.02 0.00 0.00 -0.01 430 431 432 A A A Frequencies -- 1554.6488 1555.0758 1556.8082 Red. masses -- 4.1363 3.8238 3.9336 Frc consts -- 5.8901 5.4481 5.6171 %ModelSys -- 4.0654 4.6136 3.5310 %RealSys -- 95.9346 95.3864 96.4690 IR Inten -- 0.3207 0.3360 0.0724 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.06 0.00 -0.04 0.04 0.00 0.04 -0.04 0.00 2 6 -0.07 -0.04 -0.03 0.03 0.02 0.02 -0.05 -0.04 -0.02 3 6 0.08 0.04 0.04 -0.02 -0.03 -0.03 0.06 0.03 0.03 4 6 0.00 -0.01 -0.03 -0.07 0.03 0.06 -0.03 0.00 0.00 5 6 -0.02 0.01 0.01 0.07 -0.02 -0.06 0.01 0.00 -0.03 6 6 0.04 -0.01 0.04 -0.06 0.02 -0.04 0.01 0.00 0.03 7 6 -0.06 0.01 -0.02 0.05 -0.03 0.06 -0.02 0.00 0.00 8 6 0.05 0.01 -0.01 0.06 0.04 -0.05 0.05 0.03 -0.03 9 6 -0.03 -0.02 0.01 -0.07 -0.03 0.03 -0.05 -0.05 0.03 10 6 0.02 -0.01 0.00 0.07 -0.07 0.00 0.04 -0.01 -0.01 11 6 0.01 0.02 0.00 -0.06 0.07 0.01 -0.02 0.05 0.01 12 6 -0.07 -0.04 -0.02 -0.02 -0.04 -0.02 -0.06 -0.06 -0.03 13 6 0.06 0.04 0.03 0.03 0.02 0.01 0.06 0.04 0.03 14 6 -0.05 0.01 0.03 -0.04 0.02 0.04 -0.06 0.02 0.05 15 6 0.04 -0.01 -0.05 0.06 -0.01 -0.03 0.05 -0.02 -0.08 16 6 0.07 -0.01 0.06 -0.02 0.00 0.00 0.04 -0.01 0.07 17 6 -0.07 0.02 -0.06 0.01 -0.01 0.02 -0.05 0.01 -0.04 18 6 0.07 0.04 -0.03 0.01 0.01 -0.01 0.06 0.04 -0.04 19 6 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155 6 0.01 0.00 0.00 -0.02 -0.01 0.00 0.03 0.01 0.01 156 6 0.00 0.00 0.00 0.02 0.01 0.00 -0.03 -0.01 -0.01 157 1 0.01 0.00 -0.01 -0.04 -0.01 0.02 0.04 0.01 -0.01 158 1 0.01 0.00 -0.02 -0.02 0.01 0.08 0.01 0.00 -0.04 159 1 0.00 0.00 -0.01 0.01 0.01 0.06 -0.01 -0.01 -0.05 160 1 0.01 0.00 0.00 -0.03 -0.01 0.01 0.04 0.01 -0.02 161 6 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 162 6 -0.03 -0.01 0.02 0.11 0.02 -0.08 -0.09 -0.02 0.07 163 1 0.01 0.01 0.01 -0.04 -0.01 -0.08 0.04 0.02 0.10 164 1 0.01 -0.01 0.00 -0.04 0.02 0.00 0.06 0.00 -0.01 165 1 0.11 0.03 0.01 -0.36 -0.11 -0.03 0.29 0.09 0.03 166 1 0.02 -0.01 -0.11 -0.07 0.05 0.38 0.06 -0.04 -0.32 445 446 447 A A A Frequencies -- 1599.3427 1603.1780 1606.7406 Red. masses -- 11.1187 11.3613 10.6950 Frc consts -- 16.7566 17.2045 16.2676 %ModelSys -- 14.3478 9.6025 15.2975 %RealSys -- 85.6522 90.3975 84.7025 IR Inten -- 6.0434 4.1787 6.7997 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.01 0.00 -0.04 0.02 0.00 0.02 -0.02 0.00 2 6 0.03 0.01 0.01 0.03 0.01 0.01 -0.02 0.00 0.00 3 6 -0.07 0.02 0.01 -0.06 0.02 0.01 0.05 0.00 0.01 4 6 -0.01 -0.01 -0.03 0.00 -0.01 -0.02 -0.10 0.01 0.01 5 6 0.01 0.00 0.03 0.00 0.00 0.00 0.05 -0.02 -0.08 6 6 -0.03 0.01 -0.04 0.00 0.00 0.00 -0.04 0.00 0.05 7 6 0.08 -0.02 0.03 0.01 0.00 -0.01 0.13 0.01 -0.05 8 6 -0.15 0.04 -0.01 0.04 -0.02 0.01 -0.10 -0.02 0.03 9 6 0.06 -0.01 -0.01 -0.02 0.00 0.00 0.05 0.05 -0.03 10 6 -0.07 0.06 -0.01 0.03 -0.02 0.00 -0.03 -0.02 0.01 11 6 0.15 -0.01 -0.01 -0.09 0.02 0.00 0.08 0.02 0.00 12 6 -0.08 -0.01 0.00 0.13 -0.02 -0.01 -0.06 0.00 0.00 13 6 0.03 0.00 0.00 -0.06 -0.01 0.00 0.03 0.00 0.00 14 6 -0.01 0.01 0.02 0.06 -0.02 -0.03 -0.03 0.01 0.02 15 6 0.00 0.00 0.00 -0.14 0.00 0.00 0.08 -0.01 -0.01 16 6 0.06 0.00 -0.01 0.14 -0.01 0.01 -0.09 -0.01 0.03 17 6 -0.03 0.00 -0.01 -0.06 0.02 -0.04 0.02 0.02 -0.04 18 6 0.04 0.01 -0.01 0.06 0.00 0.00 -0.03 -0.04 0.04 19 6 -0.09 0.00 0.00 -0.14 0.01 -0.01 0.06 0.01 0.00 20 6 0.09 0.00 0.00 0.12 -0.01 0.01 -0.03 0.01 0.00 21 6 -0.08 0.00 0.00 -0.11 0.03 0.00 0.02 0.00 0.00 22 6 0.07 -0.04 -0.02 0.06 -0.06 -0.03 -0.04 -0.01 -0.01 23 6 -0.03 0.06 0.05 0.00 0.08 0.07 0.00 0.06 0.05 24 6 0.04 -0.05 -0.09 -0.04 -0.05 -0.08 -0.05 -0.03 -0.05 25 6 -0.01 0.02 0.08 0.02 0.00 0.02 0.11 -0.01 0.00 26 6 -0.05 0.01 -0.07 -0.03 0.00 0.01 -0.14 0.00 0.06 27 6 -0.02 -0.05 0.11 0.05 0.03 -0.05 0.06 0.03 -0.06 28 6 -0.01 0.06 -0.06 -0.02 -0.06 0.06 -0.03 -0.07 0.08 29 6 0.14 -0.06 0.03 -0.03 0.05 -0.03 0.09 0.05 -0.03 30 6 -0.14 0.00 0.00 0.08 -0.05 0.01 -0.05 -0.06 0.01 31 6 0.04 0.05 0.01 -0.02 0.08 0.01 -0.04 0.03 0.00 32 6 -0.01 -0.10 -0.05 0.03 -0.03 -0.01 0.04 -0.01 0.00 33 6 0.07 0.04 0.03 -0.13 0.03 0.02 0.04 -0.02 -0.01 34 6 0.01 -0.02 -0.05 0.12 0.00 0.01 -0.07 0.01 0.02 35 6 -0.03 0.01 0.07 0.01 0.00 0.00 0.03 -0.01 -0.06 36 6 0.02 0.00 -0.04 -0.02 0.00 0.03 -0.05 0.00 0.03 37 6 -0.06 -0.01 0.03 -0.11 0.00 0.00 0.09 0.01 -0.03 38 6 0.07 0.00 -0.01 0.12 -0.02 0.02 -0.06 0.00 0.00 39 6 0.02 -0.03 0.02 -0.01 0.00 0.00 0.02 -0.03 0.02 40 6 -0.02 0.01 0.00 0.02 -0.04 0.01 0.02 0.03 -0.01 41 6 0.10 -0.05 0.00 0.06 0.03 0.01 -0.04 0.00 0.00 42 6 -0.01 0.00 0.00 -0.04 -0.08 -0.04 0.03 -0.05 -0.02 43 6 0.02 0.00 0.00 0.04 0.07 0.06 -0.02 0.06 0.05 44 6 0.04 -0.02 -0.04 -0.02 -0.04 -0.06 0.04 -0.04 -0.06 45 6 -0.06 0.02 0.07 0.04 0.01 0.04 -0.02 0.01 0.04 46 6 0.08 0.01 -0.07 -0.04 0.00 0.02 0.02 -0.01 0.04 47 6 -0.07 -0.04 0.07 0.02 0.02 -0.04 -0.04 0.04 -0.08 48 6 0.10 0.07 -0.08 -0.05 -0.07 0.07 0.04 -0.10 0.10 49 6 -0.09 -0.06 0.04 0.06 0.09 -0.05 -0.04 0.11 -0.06 50 6 0.07 -0.02 0.00 -0.04 -0.08 0.01 0.11 -0.11 0.02 51 6 -0.09 0.06 0.01 0.04 0.05 0.00 -0.10 0.08 0.00 52 6 0.05 -0.07 -0.03 -0.07 -0.01 -0.01 0.09 0.03 0.02 53 6 -0.05 0.07 0.06 0.06 0.00 0.00 -0.11 -0.04 -0.04 54 6 0.04 -0.04 -0.07 -0.12 0.02 0.03 0.03 0.03 0.06 55 6 -0.03 0.01 0.03 0.11 -0.02 -0.05 -0.03 -0.02 -0.08 56 6 -0.03 0.00 0.02 -0.13 0.01 -0.01 0.01 0.00 0.04 57 6 0.03 0.00 0.00 0.13 -0.02 0.02 0.01 0.00 -0.01 58 6 -0.11 -0.01 0.01 -0.10 0.01 0.00 0.02 0.03 -0.03 59 6 0.10 0.00 -0.01 0.10 -0.02 0.01 -0.03 -0.05 0.03 60 6 -0.10 0.07 -0.01 -0.07 0.01 0.00 0.03 0.03 -0.01 61 6 -0.01 -0.08 -0.01 0.00 0.04 0.01 0.01 0.00 0.00 62 6 0.01 0.06 0.03 0.00 -0.06 -0.03 -0.01 -0.05 -0.02 63 6 -0.02 0.01 0.01 -0.03 0.08 0.07 0.04 0.06 0.05 64 6 -0.05 -0.03 -0.05 0.01 -0.04 -0.06 -0.05 -0.04 -0.07 65 6 0.00 0.01 0.03 0.00 0.01 0.03 0.00 0.01 0.02 66 6 -0.01 0.02 -0.06 0.00 0.00 0.02 0.00 0.00 0.02 67 6 0.07 -0.04 0.07 -0.02 0.02 -0.04 0.05 0.04 -0.08 68 6 -0.09 0.08 -0.07 0.04 -0.07 0.07 -0.06 -0.10 0.09 69 6 0.00 -0.05 0.03 0.01 0.09 -0.05 0.01 0.16 -0.09 70 6 0.01 0.02 -0.01 0.00 -0.10 0.02 -0.01 -0.12 0.03 71 6 0.08 0.05 0.01 -0.04 0.06 0.00 0.11 0.07 0.00 72 6 -0.05 -0.06 -0.03 0.07 -0.02 -0.01 -0.09 0.04 0.02 73 6 0.00 0.06 0.06 0.00 -0.04 -0.04 0.00 -0.07 -0.06 74 6 0.00 -0.02 -0.04 0.00 0.02 0.04 0.01 0.06 0.11 75 6 0.03 0.01 0.02 -0.12 -0.01 -0.05 0.02 -0.02 -0.08 76 6 0.02 -0.01 0.02 0.12 0.00 -0.01 -0.01 0.00 0.04 77 6 0.01 0.03 -0.06 0.00 -0.01 0.01 0.00 -0.01 0.01 78 6 -0.01 -0.03 0.03 0.00 0.04 -0.04 0.00 0.04 -0.04 79 6 -0.09 0.01 0.00 -0.10 -0.01 0.01 0.03 -0.05 0.03 80 6 0.11 0.07 -0.01 0.07 0.00 0.00 -0.04 0.03 -0.01 81 6 -0.11 -0.05 0.00 -0.05 0.04 0.01 0.04 0.00 0.00 82 6 0.01 -0.01 -0.01 0.03 -0.08 -0.04 -0.04 -0.04 -0.02 83 6 0.04 0.07 0.07 0.01 0.08 0.08 0.00 0.06 0.06 84 6 -0.05 -0.06 -0.11 0.04 -0.05 -0.09 0.05 -0.03 -0.05 85 6 0.07 0.02 0.08 -0.04 0.02 0.04 0.03 0.01 0.04 86 6 -0.08 0.02 -0.07 0.04 -0.01 0.02 -0.02 -0.01 0.04 87 6 0.00 -0.05 0.11 -0.05 0.03 -0.05 -0.06 0.03 -0.06 88 6 0.02 0.06 -0.06 0.02 -0.06 0.06 0.03 -0.08 0.08 89 6 0.08 -0.07 0.04 -0.05 0.09 -0.05 0.05 0.10 -0.06 90 6 -0.07 -0.02 0.00 0.03 -0.09 0.02 -0.12 -0.10 0.02 91 6 -0.03 0.05 0.01 0.03 0.08 0.01 0.04 0.04 0.00 92 6 0.00 -0.09 -0.04 -0.03 -0.03 -0.01 -0.04 -0.01 -0.01 93 6 0.06 0.06 0.05 -0.06 0.01 0.00 0.10 -0.05 -0.04 94 6 -0.04 -0.03 -0.06 0.12 0.01 0.04 -0.02 0.03 0.06 95 6 0.03 0.01 0.05 -0.01 0.00 0.00 -0.03 -0.01 -0.06 96 6 -0.02 0.00 -0.03 0.02 0.00 0.03 0.05 -0.01 0.04 97 6 -0.02 0.00 0.00 -0.13 0.00 0.02 -0.01 0.00 -0.01 98 6 0.10 -0.01 0.01 0.10 0.00 0.00 -0.02 0.03 -0.03 99 6 -0.03 -0.04 0.02 0.01 0.00 0.00 -0.02 -0.02 0.01 100 6 0.01 0.02 0.00 -0.03 -0.04 0.01 -0.01 0.03 -0.01 101 6 0.09 -0.01 0.00 0.11 0.02 0.00 -0.03 0.01 0.00 102 6 -0.08 -0.04 -0.02 -0.06 -0.06 -0.03 0.05 -0.02 -0.01 103 6 0.08 0.02 0.02 0.06 0.02 0.01 -0.06 0.01 0.01 104 6 0.01 -0.02 -0.04 0.01 -0.01 -0.02 0.11 0.00 0.01 105 6 0.01 0.02 0.10 -0.03 0.01 0.03 -0.12 0.01 0.00 106 6 0.06 0.01 -0.07 0.04 0.00 0.01 0.15 -0.01 0.06 107 6 -0.08 -0.01 0.03 -0.02 0.00 -0.02 -0.14 0.02 -0.05 108 6 0.15 0.02 -0.02 -0.03 -0.01 0.01 0.11 -0.03 0.03 109 6 -0.14 -0.05 0.03 0.03 0.05 -0.03 -0.10 0.05 -0.03 110 6 0.14 -0.01 0.00 -0.09 -0.04 0.01 0.05 -0.07 0.01 111 6 -0.14 0.00 -0.01 0.09 0.01 0.00 -0.08 0.03 0.00 112 6 0.07 -0.01 0.00 -0.14 -0.01 -0.01 0.06 0.00 0.00 113 6 -0.06 0.04 0.03 0.13 0.02 0.02 -0.04 -0.01 -0.01 114 6 -0.01 -0.02 -0.04 -0.12 0.01 0.01 0.07 0.01 0.02 115 6 0.00 0.00 0.00 0.14 -0.01 0.00 -0.07 0.00 -0.01 116 6 -0.06 0.01 0.00 -0.14 0.01 0.01 0.08 -0.02 0.03 117 6 0.05 -0.01 0.02 0.11 -0.01 0.00 -0.09 0.02 -0.03 118 6 -0.07 0.01 -0.01 -0.12 -0.01 0.02 0.06 -0.01 0.00 119 6 0.09 -0.01 0.00 0.14 0.00 -0.01 -0.06 0.01 -0.01 120 6 -0.10 0.02 0.00 -0.11 0.01 0.01 0.04 0.01 0.00 121 6 0.04 0.01 0.00 0.04 0.01 0.00 -0.02 -0.01 0.00 122 6 -0.03 0.01 0.01 -0.03 0.01 0.01 0.03 -0.01 0.00 123 6 -0.01 0.00 0.03 0.00 0.00 0.00 -0.06 -0.01 -0.08 124 6 0.03 0.00 -0.05 0.00 0.00 0.00 0.04 0.00 0.05 125 6 -0.06 -0.02 0.00 0.02 -0.01 0.00 -0.05 0.05 -0.03 126 6 0.07 0.06 -0.01 -0.03 -0.01 0.00 0.03 -0.02 0.01 127 6 -0.02 0.00 -0.01 0.05 -0.02 0.00 -0.03 0.00 0.00 128 6 0.01 0.01 0.02 -0.06 -0.01 -0.03 0.03 0.01 0.02 129 6 0.03 0.00 -0.02 0.07 0.01 -0.04 -0.02 0.03 -0.04 130 6 -0.04 0.01 -0.01 -0.06 0.01 0.00 0.03 -0.04 0.04 131 1 -0.01 -0.03 -0.01 -0.01 -0.03 -0.02 0.01 0.02 0.01 132 1 0.02 -0.03 0.00 0.02 -0.03 0.00 0.01 0.04 0.00 133 1 -0.03 -0.01 -0.01 0.00 0.00 -0.01 0.05 0.04 0.10 134 1 -0.02 -0.02 0.05 0.01 0.00 -0.01 0.09 0.01 -0.03 135 1 -0.06 -0.02 0.01 0.00 0.03 -0.01 0.03 -0.08 0.07 136 1 -0.04 -0.12 0.00 -0.01 0.03 0.00 0.04 -0.01 0.01 137 1 -0.03 0.00 0.00 0.02 0.04 0.03 -0.02 -0.02 -0.02 138 1 -0.03 -0.02 -0.05 -0.01 0.03 0.06 -0.01 -0.02 -0.05 139 1 -0.01 -0.02 0.06 -0.01 -0.03 0.09 -0.07 0.00 0.04 140 1 -0.01 -0.03 0.03 -0.03 -0.04 0.04 -0.04 0.06 -0.04 141 1 -0.02 -0.03 0.00 -0.02 -0.03 0.00 -0.01 0.04 0.00 142 1 0.00 -0.04 -0.02 0.00 -0.03 -0.02 -0.01 0.02 0.01 143 1 0.02 -0.01 0.00 0.00 0.00 -0.01 -0.05 0.05 0.10 144 1 0.01 -0.02 0.04 -0.01 0.00 -0.02 -0.09 0.02 -0.04 145 1 0.05 -0.04 0.02 0.00 0.03 -0.01 -0.04 -0.08 0.07 146 1 0.01 -0.11 0.00 0.01 0.04 0.00 -0.04 -0.01 0.01 147 1 0.03 -0.01 0.00 -0.02 0.04 0.03 0.01 -0.02 -0.02 148 1 0.03 -0.03 -0.05 0.01 0.03 0.07 0.01 -0.02 -0.05 149 1 0.00 -0.02 0.05 0.01 -0.03 0.09 0.07 -0.01 0.04 150 1 0.00 -0.04 0.03 0.03 -0.04 0.04 0.04 0.06 -0.04 151 6 0.01 0.01 0.01 -0.01 -0.01 -0.01 0.00 0.00 -0.01 152 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 153 6 -0.01 0.00 0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 154 6 0.01 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 0.01 155 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 156 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 157 1 0.02 0.01 0.01 -0.02 -0.01 -0.01 -0.02 -0.01 0.00 158 1 -0.01 0.00 0.02 0.00 0.00 -0.02 0.00 0.00 -0.01 159 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 160 1 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 161 6 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.01 0.00 162 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 163 1 0.01 0.01 0.04 0.00 -0.02 -0.01 0.00 -0.01 0.00 164 1 0.04 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 165 1 0.02 0.01 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.01 166 1 0.01 -0.01 -0.04 0.00 0.00 0.00 -0.01 0.00 0.03 448 449 450 A A A Frequencies -- 1608.8043 1610.0397 1611.8642 Red. masses -- 8.8880 8.5263 11.4461 Frc consts -- 13.5537 13.0222 17.5212 %ModelSys -- 2.4059 7.5552 26.0689 %RealSys -- 97.5941 92.4448 73.9311 IR Inten -- 9.1846 5.5062 0.4457 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.09 -0.02 0.01 0.02 0.01 -0.03 0.00 -0.01 2 6 0.02 0.08 0.03 -0.03 -0.04 -0.02 0.05 0.03 0.02 3 6 -0.01 -0.02 -0.02 0.06 0.02 0.02 -0.11 0.00 -0.01 4 6 -0.02 -0.01 -0.02 -0.07 -0.02 -0.06 0.11 -0.01 0.00 5 6 0.00 0.00 0.03 0.01 0.01 0.10 -0.05 0.01 0.02 6 6 -0.01 0.00 -0.03 -0.03 0.01 -0.11 0.04 -0.01 0.01 7 6 0.02 -0.01 0.02 0.03 -0.01 0.04 -0.10 0.01 0.01 8 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.06 0.00 -0.01 9 6 -0.02 -0.11 0.05 0.00 0.01 0.00 -0.02 0.00 0.00 10 6 -0.01 0.12 -0.03 0.00 -0.01 0.00 0.01 0.00 0.00 11 6 -0.03 -0.08 0.00 0.00 0.02 0.00 0.00 -0.02 0.00 12 6 0.01 0.04 0.03 -0.01 -0.05 -0.03 -0.07 0.02 0.01 13 6 -0.01 -0.04 -0.04 0.03 0.09 0.09 0.03 0.01 0.00 14 6 -0.01 0.03 0.05 0.01 -0.07 -0.11 -0.03 0.01 0.01 15 6 0.00 -0.01 -0.02 0.03 0.02 0.07 0.09 0.00 0.01 16 6 0.00 0.00 -0.02 -0.01 0.02 -0.06 -0.05 0.00 0.00 17 6 0.00 -0.02 0.04 0.02 -0.05 0.09 0.01 0.02 -0.03 18 6 0.02 0.04 -0.04 0.01 0.06 -0.07 -0.01 -0.02 0.03 19 6 -0.02 -0.03 0.02 0.02 -0.03 0.02 -0.02 0.00 0.00 20 6 0.04 0.06 0.00 -0.04 -0.01 0.00 0.08 0.02 0.00 21 6 -0.05 -0.06 -0.01 0.03 0.04 0.00 -0.08 -0.05 -0.01 22 6 0.02 0.03 0.02 -0.05 -0.03 -0.02 0.10 0.01 0.01 23 6 -0.03 0.02 0.02 0.02 0.06 0.06 0.00 -0.01 -0.01 24 6 0.00 -0.02 -0.03 -0.04 -0.03 -0.06 0.00 -0.01 -0.01 25 6 0.02 0.01 0.03 0.07 0.01 0.06 -0.10 0.01 0.00 26 6 -0.02 0.00 -0.02 -0.03 0.01 -0.04 0.10 0.00 -0.03 27 6 0.00 0.00 0.01 0.02 0.00 0.00 -0.01 -0.01 0.02 28 6 0.03 0.01 -0.02 0.00 -0.01 0.01 0.01 0.05 -0.05 29 6 -0.01 -0.06 0.03 0.00 0.01 -0.01 -0.06 -0.03 0.02 30 6 0.04 0.09 -0.02 0.00 -0.01 0.00 0.00 0.06 -0.01 31 6 -0.03 -0.10 -0.01 0.02 0.02 0.00 0.01 -0.11 -0.01 32 6 0.01 0.10 0.04 -0.04 -0.03 -0.02 -0.04 0.09 0.04 33 6 0.00 -0.05 -0.04 0.02 0.06 0.05 0.08 -0.04 -0.03 34 6 -0.02 0.02 0.04 -0.04 -0.04 -0.08 -0.10 0.00 0.00 35 6 0.06 -0.01 -0.01 0.02 0.02 0.09 0.05 0.00 0.03 36 6 -0.05 0.01 -0.02 0.00 0.01 -0.10 -0.03 0.01 -0.06 37 6 0.01 -0.02 0.04 0.01 -0.03 0.07 0.06 -0.01 0.03 38 6 0.01 0.04 -0.04 -0.01 0.04 -0.04 0.01 0.03 -0.03 39 6 -0.01 -0.09 0.05 -0.05 -0.01 0.01 0.00 -0.08 0.04 40 6 0.04 0.08 -0.02 0.04 -0.01 0.00 0.01 0.07 -0.01 41 6 -0.03 -0.05 0.00 -0.08 0.07 0.01 0.09 -0.06 0.00 42 6 0.04 0.00 0.00 0.02 -0.08 -0.04 -0.10 0.01 0.00 43 6 -0.02 0.02 0.02 -0.02 0.08 0.06 0.15 0.00 0.01 44 6 0.02 -0.02 -0.04 0.01 -0.04 -0.06 -0.12 0.00 0.02 45 6 -0.03 0.01 0.02 0.00 0.01 0.03 0.10 -0.01 -0.02 46 6 0.02 0.00 0.00 0.00 0.00 0.00 -0.08 0.01 -0.01 47 6 -0.02 0.00 0.00 -0.01 0.00 0.00 0.13 -0.01 0.01 48 6 0.03 0.02 -0.02 0.00 0.00 0.00 -0.12 0.03 -0.03 49 6 -0.04 -0.04 0.02 0.01 0.00 0.00 0.06 -0.05 0.03 50 6 0.03 0.08 -0.01 -0.03 0.00 0.00 -0.03 0.09 -0.01 51 6 -0.02 -0.12 -0.01 0.02 0.00 0.00 0.03 -0.07 -0.01 52 6 0.00 0.12 0.06 -0.03 -0.03 -0.02 0.07 0.04 0.02 53 6 0.00 -0.08 -0.07 0.05 0.04 0.03 -0.03 -0.05 -0.04 54 6 -0.07 0.04 0.06 -0.02 -0.03 -0.07 0.04 -0.01 -0.01 55 6 0.06 -0.01 -0.04 0.01 0.02 0.11 -0.11 0.01 0.01 56 6 -0.06 0.01 -0.05 0.01 0.02 -0.12 0.06 0.00 -0.03 57 6 0.07 -0.04 0.07 -0.02 -0.04 0.09 -0.02 -0.02 0.05 58 6 0.00 0.08 -0.07 0.09 0.05 -0.05 -0.02 0.05 -0.05 59 6 0.00 -0.11 0.06 -0.07 -0.04 0.03 0.05 -0.04 0.02 60 6 0.01 0.09 -0.02 0.07 -0.05 0.01 -0.14 0.04 -0.01 61 6 0.00 -0.06 -0.01 0.01 0.09 0.01 0.15 0.00 0.00 62 6 0.00 0.00 0.00 -0.01 -0.12 -0.05 -0.16 0.00 0.00 63 6 0.02 0.02 0.02 0.03 0.08 0.07 0.15 -0.01 0.00 64 6 -0.03 -0.02 -0.04 -0.02 -0.04 -0.06 -0.13 0.01 -0.02 65 6 0.00 0.01 0.01 0.00 0.01 0.02 0.09 -0.01 0.00 66 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.14 0.01 0.00 67 6 0.02 0.00 0.00 0.01 0.00 0.00 0.13 -0.01 0.00 68 6 -0.02 0.02 -0.02 0.01 0.00 0.00 -0.12 -0.01 0.01 69 6 0.00 -0.04 0.02 0.00 -0.01 0.01 0.13 -0.02 0.01 70 6 0.01 0.10 -0.02 0.00 0.01 0.00 -0.04 0.01 0.00 71 6 0.00 -0.12 -0.01 -0.03 0.00 0.00 0.03 0.04 0.00 72 6 0.01 0.12 0.06 0.03 -0.03 -0.02 0.08 -0.04 -0.02 73 6 -0.01 -0.11 -0.10 0.00 0.04 0.04 -0.10 0.00 0.00 74 6 0.00 0.05 0.09 0.00 -0.05 -0.09 0.13 -0.01 0.00 75 6 -0.06 -0.01 -0.04 0.00 0.02 0.11 -0.11 0.00 -0.02 76 6 0.06 0.01 -0.05 -0.01 0.02 -0.12 0.05 -0.01 0.04 77 6 0.00 -0.05 0.10 0.00 -0.06 0.13 -0.06 0.01 0.00 78 6 0.00 0.11 -0.11 0.00 0.07 -0.08 -0.04 0.00 0.01 79 6 -0.01 -0.11 0.06 0.07 -0.05 0.03 0.05 0.05 -0.03 80 6 -0.01 0.09 -0.02 -0.08 -0.04 0.00 -0.15 -0.05 0.01 81 6 0.02 -0.06 0.00 0.09 0.06 0.01 0.10 0.07 0.00 82 6 -0.04 0.00 0.00 -0.03 -0.08 -0.04 -0.11 -0.01 0.00 83 6 0.04 0.02 0.02 -0.01 0.06 0.06 0.00 0.02 0.02 84 6 -0.01 -0.02 -0.03 0.04 -0.04 -0.06 0.00 0.00 0.00 85 6 0.03 0.01 0.03 0.00 0.01 0.03 0.11 0.00 0.02 86 6 -0.02 0.00 0.00 0.00 0.00 0.00 -0.08 0.00 0.01 87 6 0.00 0.00 0.01 -0.02 0.00 0.00 -0.01 0.01 -0.01 88 6 -0.03 0.02 -0.01 0.01 -0.01 0.01 0.00 -0.03 0.03 89 6 0.04 -0.04 0.02 -0.01 0.00 0.00 0.07 0.03 -0.02 90 6 -0.02 0.09 -0.01 0.03 0.00 0.00 -0.03 -0.07 0.01 91 6 0.02 -0.11 -0.01 -0.02 0.02 0.00 0.02 0.10 0.01 92 6 0.00 0.10 0.05 0.03 -0.03 -0.01 -0.04 -0.07 -0.03 93 6 -0.01 -0.08 -0.07 -0.04 0.04 0.03 -0.03 0.05 0.04 94 6 0.07 0.03 0.06 0.01 -0.04 -0.07 0.04 0.00 0.01 95 6 -0.06 0.00 -0.01 -0.02 0.02 0.09 0.05 -0.01 -0.03 96 6 0.05 0.00 -0.02 0.00 0.01 -0.10 -0.03 -0.01 0.07 97 6 -0.07 -0.03 0.07 0.02 -0.04 0.09 -0.01 0.03 -0.06 98 6 0.01 0.08 -0.07 -0.08 0.06 -0.05 -0.03 -0.06 0.06 99 6 0.00 -0.09 0.05 0.04 -0.02 0.01 0.01 0.10 -0.05 100 6 -0.03 0.09 -0.02 -0.04 -0.01 0.00 0.01 -0.09 0.02 101 6 0.05 -0.07 -0.01 -0.02 0.04 0.00 -0.09 0.07 0.01 102 6 -0.02 0.04 0.02 0.05 -0.04 -0.02 0.11 -0.03 -0.01 103 6 0.01 -0.02 -0.02 -0.05 0.02 0.02 -0.12 0.02 0.01 104 6 0.02 -0.01 -0.02 0.06 -0.02 -0.05 0.12 -0.01 -0.01 105 6 -0.02 0.01 0.03 -0.07 0.02 0.06 -0.11 0.01 0.02 106 6 0.02 0.00 -0.02 0.03 0.00 -0.04 0.09 -0.01 0.01 107 6 -0.02 0.00 0.02 -0.03 -0.01 0.04 -0.10 0.00 0.00 108 6 0.00 0.04 -0.03 0.00 0.00 0.00 0.06 0.00 0.00 109 6 0.01 -0.06 0.03 0.00 0.01 -0.01 -0.05 0.02 -0.01 110 6 -0.04 0.09 -0.02 0.00 -0.01 0.00 -0.01 -0.05 0.01 111 6 0.02 -0.08 0.00 0.00 0.01 0.00 0.00 0.01 0.00 112 6 0.00 0.04 0.03 0.00 -0.05 -0.03 -0.07 -0.01 -0.01 113 6 0.00 -0.05 -0.05 -0.01 0.05 0.05 0.09 0.02 0.02 114 6 0.02 0.02 0.04 0.04 -0.04 -0.08 -0.11 0.01 0.01 115 6 0.00 -0.01 -0.02 -0.03 0.02 0.07 0.09 -0.01 -0.01 116 6 0.00 0.00 -0.02 0.02 0.01 -0.06 -0.05 0.01 0.00 117 6 -0.02 -0.02 0.04 -0.02 -0.03 0.06 0.06 0.01 -0.03 118 6 -0.01 0.04 -0.04 0.01 0.04 -0.04 0.01 -0.04 0.03 119 6 0.01 -0.03 0.02 -0.03 -0.03 0.02 -0.02 0.01 0.00 120 6 -0.03 0.06 0.00 0.04 -0.01 0.00 0.09 -0.04 0.00 121 6 -0.01 -0.09 -0.02 -0.01 0.02 0.00 -0.03 0.02 0.01 122 6 -0.01 0.09 0.04 0.02 -0.04 -0.02 0.05 -0.05 -0.03 123 6 0.00 0.00 0.03 0.00 0.01 0.10 -0.05 0.00 0.00 124 6 0.01 0.00 -0.03 0.03 0.01 -0.11 0.05 0.01 -0.04 125 6 0.01 -0.12 0.05 0.00 0.00 0.00 -0.01 -0.01 0.00 126 6 0.02 0.12 -0.03 0.00 -0.01 0.00 0.01 0.02 0.00 127 6 0.01 -0.04 -0.04 -0.02 0.09 0.09 0.03 -0.02 -0.01 128 6 0.01 0.03 0.05 -0.01 -0.07 -0.10 -0.03 0.00 0.00 129 6 -0.01 -0.02 0.04 -0.02 -0.04 0.08 0.01 -0.01 0.02 130 6 -0.01 0.04 -0.04 0.00 0.05 -0.06 0.00 0.02 -0.02 131 1 0.08 -0.07 -0.06 -0.03 0.05 0.04 -0.01 0.06 0.05 132 1 0.11 0.10 -0.01 -0.02 0.01 0.00 -0.04 0.01 0.01 133 1 -0.03 -0.01 -0.02 -0.11 -0.04 -0.09 -0.04 0.01 0.03 134 1 -0.03 -0.02 0.04 -0.10 -0.04 0.11 -0.02 -0.02 0.08 135 1 -0.11 0.10 -0.09 0.00 0.00 0.00 -0.04 0.02 -0.02 136 1 -0.14 -0.14 -0.01 0.01 0.02 0.00 -0.02 -0.03 0.00 137 1 -0.06 0.08 0.04 0.11 -0.12 -0.06 0.00 0.03 0.02 138 1 -0.05 -0.01 -0.05 0.13 0.02 0.13 -0.03 0.00 0.01 139 1 0.04 0.00 -0.03 0.09 0.01 -0.12 0.04 0.01 -0.02 140 1 0.05 -0.06 0.04 0.08 -0.07 0.04 0.03 -0.03 0.02 141 1 -0.10 0.12 -0.02 0.02 0.00 0.00 -0.02 -0.03 0.00 142 1 -0.08 -0.06 -0.06 0.03 0.05 0.04 0.00 -0.04 -0.03 143 1 0.03 -0.01 -0.02 0.11 -0.05 -0.09 -0.01 -0.02 -0.06 144 1 0.03 -0.02 0.04 0.09 -0.05 0.11 0.01 0.01 -0.05 145 1 0.12 0.09 -0.09 0.00 0.00 0.00 -0.02 0.00 0.00 146 1 0.13 -0.16 -0.01 -0.01 0.02 0.00 0.00 0.01 0.00 147 1 0.07 0.07 0.04 -0.13 -0.11 -0.06 0.01 -0.02 -0.01 148 1 0.05 -0.01 -0.05 -0.13 0.04 0.14 -0.01 -0.01 -0.03 149 1 -0.04 0.01 -0.04 -0.09 0.03 -0.12 0.05 -0.01 0.03 150 1 -0.06 -0.06 0.04 -0.09 -0.07 0.04 0.04 0.03 -0.03 151 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 152 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.00 153 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 158 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 159 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 161 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 163 1 0.01 0.00 0.02 0.00 -0.01 0.00 0.00 0.02 -0.01 164 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 165 1 0.01 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 166 1 0.01 0.00 -0.02 0.00 0.00 0.01 0.00 0.00 0.03 451 452 453 A A A Frequencies -- 1613.2261 1619.9514 1620.3679 Red. masses -- 8.1524 10.8053 11.2739 Frc consts -- 12.5005 16.7067 17.4403 %ModelSys -- 6.4642 11.7894 1.8406 %RealSys -- 93.5358 88.2106 98.1594 IR Inten -- 2.1523 0.0651 0.3313 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.10 0.02 -0.03 -0.05 -0.01 -0.02 0.01 0.00 2 6 -0.03 -0.09 -0.04 0.05 0.07 0.03 0.02 0.00 0.00 3 6 0.04 0.05 0.04 -0.07 -0.01 -0.01 -0.07 0.01 0.00 4 6 -0.04 -0.02 -0.06 0.00 0.00 0.00 0.09 -0.01 -0.01 5 6 0.00 0.01 0.09 0.01 0.00 -0.02 -0.04 0.01 0.05 6 6 -0.02 0.01 -0.10 -0.01 0.00 0.01 0.03 0.00 -0.03 7 6 0.02 -0.02 0.05 0.05 0.00 0.00 -0.11 0.00 0.03 8 6 -0.01 0.03 -0.02 -0.08 0.01 0.00 0.13 0.00 -0.01 9 6 -0.01 -0.05 0.02 0.03 0.00 -0.01 -0.05 -0.03 0.02 10 6 -0.01 0.06 -0.01 -0.03 0.02 0.00 0.04 0.01 -0.01 11 6 0.00 -0.04 0.00 0.08 0.00 0.00 -0.14 -0.01 0.01 12 6 -0.01 0.04 0.02 -0.03 0.01 0.01 0.12 -0.02 -0.01 13 6 -0.01 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0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 164 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 165 1 0.01 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 166 1 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.00 0.01 454 455 456 A A A Frequencies -- 1624.4749 1626.1555 1627.3682 Red. masses -- 8.4087 8.0256 10.3252 Frc consts -- 13.0739 12.5041 16.1109 %ModelSys -- 13.3033 3.4723 3.3080 %RealSys -- 86.6967 96.5277 96.6920 IR Inten -- 0.1692 0.5640 0.0077 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.11 -0.02 -0.02 -0.01 0.00 0.02 -0.05 -0.01 2 6 0.01 0.10 0.04 0.02 0.02 0.01 -0.01 0.03 0.01 3 6 0.04 -0.05 -0.03 -0.06 -0.01 -0.01 0.04 -0.02 -0.02 4 6 -0.05 0.02 0.02 0.05 0.02 0.06 -0.04 0.01 0.01 5 6 0.02 -0.01 -0.05 0.01 -0.02 -0.12 0.02 -0.01 -0.03 6 6 -0.01 0.00 0.03 0.03 -0.01 0.13 -0.01 0.00 0.02 7 6 0.05 0.00 -0.01 0.00 0.02 -0.06 0.05 0.00 0.00 8 6 -0.01 0.04 -0.04 -0.02 -0.03 0.03 -0.06 0.04 -0.03 9 6 -0.03 -0.12 0.06 0.02 0.06 -0.03 0.00 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158 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 159 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 161 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 164 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 165 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 457 458 459 A A A Frequencies -- 1628.8520 1629.2786 1629.5960 Red. masses -- 6.9466 6.6619 6.7173 Frc consts -- 10.8589 10.4192 10.5100 %ModelSys -- 3.4689 0.6412 0.7202 %RealSys -- 96.5311 99.3588 99.2798 IR Inten -- 0.3292 0.0682 0.1503 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.02 -0.05 -0.01 -0.01 0.14 0.03 2 6 -0.01 -0.02 -0.01 0.00 0.03 0.01 -0.03 -0.14 -0.06 3 6 0.01 0.00 0.00 0.04 -0.01 0.00 -0.01 0.06 0.04 4 6 -0.02 0.03 0.06 -0.03 -0.02 -0.06 0.01 0.01 0.03 5 6 0.03 -0.02 -0.13 -0.02 0.02 0.12 0.01 -0.01 -0.09 6 6 0.01 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0.00 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 158 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 159 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 161 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 164 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 165 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 460 461 462 A A A Frequencies -- 1629.8136 1630.2957 1632.8339 Red. masses -- 7.0184 7.7206 9.3202 Frc consts -- 10.9841 12.0902 14.6407 %ModelSys -- 2.6425 6.1011 4.6551 %RealSys -- 97.3575 93.8989 95.3449 IR Inten -- 0.4673 1.3169 1.6030 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.21 0.04 -0.01 0.07 0.01 0.02 -0.04 0.00 2 6 -0.03 -0.20 -0.08 -0.01 -0.07 -0.03 -0.01 0.02 0.01 3 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6 -0.04 0.02 0.05 0.00 0.01 0.02 0.04 0.00 0.03 116 6 0.05 -0.02 0.07 0.02 0.01 -0.06 -0.01 0.01 -0.04 117 6 -0.07 0.04 -0.08 -0.04 -0.03 0.06 0.01 -0.01 0.03 118 6 -0.02 -0.06 0.06 0.09 0.03 -0.04 0.05 0.02 -0.02 119 6 0.01 0.06 -0.04 -0.05 -0.02 0.02 -0.03 -0.03 0.03 120 6 -0.02 0.03 0.00 0.01 -0.12 0.01 0.05 0.03 -0.01 121 6 -0.01 -0.08 -0.02 0.06 0.25 0.05 -0.03 -0.06 -0.01 122 6 -0.01 0.08 0.03 0.02 -0.24 -0.09 0.01 0.04 0.01 123 6 0.01 0.01 0.06 0.00 -0.01 -0.11 0.02 0.02 0.14 124 6 0.01 0.00 -0.06 -0.04 -0.01 0.13 0.03 0.01 -0.15 125 6 0.01 -0.01 0.01 0.01 0.00 0.00 0.02 -0.03 0.02 126 6 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 -0.01 127 6 -0.02 0.11 0.11 0.00 0.01 0.01 0.01 0.03 0.04 128 6 -0.02 -0.07 -0.12 0.00 -0.01 -0.02 -0.02 -0.03 -0.05 129 6 0.02 0.08 -0.14 -0.03 -0.06 0.11 -0.02 -0.04 0.07 130 6 0.02 -0.11 0.13 0.00 0.07 -0.08 0.00 0.05 -0.06 131 1 0.07 -0.07 -0.06 -0.24 0.20 0.16 0.05 -0.02 -0.01 132 1 0.08 0.06 -0.01 -0.25 -0.24 0.03 0.04 0.07 -0.01 133 1 -0.05 -0.02 -0.04 0.11 0.02 0.07 -0.14 -0.05 -0.12 134 1 -0.06 -0.02 0.06 0.11 0.05 -0.13 -0.14 -0.05 0.14 135 1 -0.01 0.02 -0.02 0.01 -0.01 0.01 -0.02 0.04 -0.04 136 1 0.00 0.02 0.00 -0.01 0.00 0.00 -0.03 -0.01 0.00 137 1 0.13 -0.14 -0.07 0.01 -0.01 0.00 0.06 -0.04 -0.02 138 1 0.13 0.02 0.11 0.03 0.01 0.04 0.05 0.01 0.07 139 1 -0.16 -0.02 0.15 0.11 0.02 -0.13 0.07 0.01 -0.08 140 1 -0.14 0.15 -0.09 0.09 -0.07 0.04 0.08 -0.07 0.04 141 1 0.18 -0.22 0.03 0.07 -0.08 0.01 -0.02 0.05 -0.01 142 1 0.21 0.14 0.13 0.08 0.06 0.05 -0.03 0.00 0.00 143 1 -0.09 0.03 0.06 0.02 -0.02 -0.04 0.12 -0.06 -0.12 144 1 -0.09 0.05 -0.11 0.03 0.00 0.01 0.12 -0.06 0.13 145 1 -0.01 -0.01 0.01 -0.04 -0.02 0.02 0.02 0.03 -0.04 146 1 0.01 -0.01 0.00 -0.03 0.05 0.01 0.03 -0.01 0.00 147 1 0.02 0.02 0.01 -0.07 -0.06 -0.04 -0.06 -0.04 -0.02 148 1 0.00 0.00 0.01 -0.07 0.02 0.06 -0.05 0.02 0.07 149 1 -0.11 0.03 -0.12 0.01 0.00 0.00 -0.07 0.02 -0.08 150 1 -0.10 -0.07 0.05 0.01 0.02 -0.01 -0.08 -0.06 0.04 151 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 152 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 6 -0.01 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 154 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 1 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 158 1 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 0.00 159 1 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 161 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.00 0.01 0.01 0.00 0.01 0.01 0.00 0.00 -0.01 164 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 165 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 166 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 463 469 470 A A A Frequencies -- 1635.8902 3196.8992 3196.9435 Red. masses -- 11.6926 1.0861 1.0861 Frc consts -- 18.4361 6.5400 6.5400 %ModelSys -- 5.4386 0.0003 0.0002 %RealSys -- 94.5614 99.9997 99.9998 IR Inten -- 0.4473 0.0933 0.0824 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.00 -0.02 -0.01 0.00 0.01 0.00 0.00 2 6 0.02 0.02 0.01 0.02 -0.01 0.00 -0.01 0.00 0.00 3 6 -0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.03 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 -0.03 -0.02 0.00 -0.01 0.01 0.00 0.00 6 6 0.01 0.00 0.03 0.02 0.00 -0.01 -0.01 0.00 0.00 7 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.01 -0.02 0.01 -0.02 0.01 0.00 0.01 0.00 0.00 10 6 0.01 0.02 -0.01 0.02 0.01 -0.01 -0.01 0.00 0.00 11 6 -0.04 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.05 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 -0.03 -0.03 -0.02 0.01 0.01 0.01 0.00 0.00 14 6 0.01 0.02 0.03 0.02 0.01 0.01 -0.01 0.00 0.00 15 6 -0.06 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 0.00 -0.01 -0.02 -0.01 0.01 0.01 0.00 0.00 18 6 0.02 0.00 0.00 0.02 -0.01 0.01 -0.01 0.00 0.00 19 6 -0.07 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.11 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.06 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.04 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.05 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.06 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.11 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 -0.08 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.11 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 6 -0.14 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.15 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 6 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 -0.16 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.15 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 -0.16 0.04 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.11 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 43 6 -0.07 0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 45 6 -0.08 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.06 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 47 6 -0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.05 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 49 6 -0.07 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.10 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 -0.07 0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 -0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.14 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 55 6 -0.10 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.11 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 -0.17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.17 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.11 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 -0.06 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.07 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 64 6 -0.05 -0.02 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.04 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 68 6 -0.05 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.07 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 75 6 0.10 0.00 0.03 0.00 0.00 0.00 0.00 0.00 0.00 76 6 -0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 6 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 79 6 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 -0.11 -0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 81 6 0.16 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 -0.12 -0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 83 6 0.12 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 84 6 -0.08 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.08 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 86 6 -0.06 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 87 6 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 88 6 -0.06 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.07 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 90 6 -0.10 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 6 0.09 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 6 -0.11 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 6 0.12 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 6 -0.14 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 95 6 0.13 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 96 6 -0.15 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 6 0.16 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 6 -0.17 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 6 0.16 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 100 6 -0.15 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 6 0.11 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 6 -0.09 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 6 0.05 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 6 -0.04 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 105 6 0.06 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 106 6 -0.04 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 107 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 108 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 6 0.04 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 6 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 6 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 6 -0.05 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 113 6 0.08 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 114 6 -0.10 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 115 6 0.06 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 116 6 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 117 6 0.12 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 6 -0.12 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 119 6 0.07 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 120 6 -0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 6 0.01 -0.01 0.00 0.01 0.00 0.00 0.02 -0.01 0.00 122 6 -0.02 0.01 0.01 -0.01 0.00 0.00 -0.02 -0.01 0.00 123 6 0.00 0.00 -0.04 0.01 0.00 0.00 0.02 0.00 -0.01 124 6 -0.01 0.00 0.04 -0.01 0.00 0.00 -0.02 0.00 -0.01 125 6 0.01 -0.02 0.01 0.01 0.00 0.00 0.02 0.01 0.00 126 6 0.00 0.02 -0.01 -0.01 0.00 0.00 -0.02 0.01 -0.01 127 6 0.02 -0.03 -0.03 0.01 0.00 0.00 0.02 0.00 0.01 128 6 -0.01 0.02 0.02 -0.01 0.00 0.00 -0.02 0.01 0.01 129 6 0.02 0.00 -0.01 0.01 0.00 0.00 0.02 -0.01 0.01 130 6 -0.02 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 131 1 0.00 -0.01 -0.02 0.10 0.05 0.01 0.29 0.14 0.02 132 1 0.02 0.00 0.00 -0.09 0.05 0.02 -0.25 0.15 0.06 133 1 0.04 0.01 0.03 -0.10 0.00 0.06 -0.28 0.00 0.15 134 1 0.03 0.01 -0.03 0.10 0.00 0.06 0.27 0.01 0.15 135 1 -0.01 0.01 -0.02 -0.10 -0.05 0.01 -0.27 -0.13 0.03 136 1 -0.03 -0.03 0.00 0.08 -0.05 0.02 0.23 -0.13 0.06 137 1 -0.02 0.04 0.02 -0.09 -0.02 -0.04 -0.23 -0.05 -0.11 138 1 -0.04 -0.01 -0.03 0.09 -0.04 -0.03 0.24 -0.11 -0.10 139 1 0.01 0.00 0.01 -0.09 0.04 -0.04 -0.26 0.11 -0.11 140 1 -0.02 -0.01 0.00 0.09 0.02 -0.05 0.26 0.05 -0.13 141 1 -0.03 0.02 0.00 0.25 0.11 0.06 -0.09 -0.04 -0.02 142 1 -0.01 -0.02 -0.02 -0.25 0.15 0.02 0.09 -0.06 -0.01 143 1 -0.03 0.01 0.03 0.25 -0.03 0.14 -0.09 0.01 -0.05 144 1 -0.02 0.01 -0.02 -0.25 0.03 0.14 0.09 -0.01 -0.05 145 1 0.01 0.01 -0.02 0.25 -0.15 0.03 -0.09 0.06 -0.01 146 1 0.03 -0.03 0.00 -0.27 -0.11 0.07 0.10 0.04 -0.02 147 1 0.03 0.04 0.02 0.26 -0.09 -0.13 -0.09 0.03 0.05 148 1 0.04 -0.01 -0.03 -0.28 -0.09 -0.11 0.10 0.03 0.04 149 1 -0.01 0.00 0.01 0.28 0.09 -0.11 -0.10 -0.03 0.04 150 1 0.01 -0.01 0.00 -0.25 0.08 -0.13 0.09 -0.03 0.05 151 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 152 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 154 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 158 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 159 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 161 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.00 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 164 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 165 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 471 472 473 A A A Frequencies -- 3199.7106 3199.8444 3200.0368 Red. masses -- 1.0864 1.0865 1.0864 Frc consts -- 6.5533 6.5543 6.5546 %ModelSys -- 0.0048 0.0001 0.0006 %RealSys -- 99.9952 99.9999 99.9994 IR Inten -- 2.2156 2.3645 2.1925 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.03 -0.01 -0.01 2 6 0.00 0.00 0.00 0.02 -0.01 0.00 0.02 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 -0.02 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.03 0.00 -0.02 -0.01 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.03 -0.02 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.02 -0.01 -0.01 14 6 0.00 0.00 0.00 -0.03 -0.01 -0.01 -0.01 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.03 0.01 -0.01 -0.02 -0.01 0.01 18 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.03 -0.01 0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 161 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 164 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 165 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 474 476 477 A A A Frequencies -- 3200.1385 3206.4106 3206.6056 Red. masses -- 1.0863 1.0860 1.0860 Frc consts -- 6.5545 6.5785 6.5789 %ModelSys -- 0.0075 0.0214 0.0868 %RealSys -- 99.9925 99.9786 99.9132 IR Inten -- 1.8495 0.0647 0.0719 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 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0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 115 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 116 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 117 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 119 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 120 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 6 0.03 -0.02 -0.01 0.02 -0.01 0.00 0.02 -0.01 -0.01 122 6 -0.03 -0.02 0.00 -0.03 -0.02 0.00 -0.01 0.00 0.00 123 6 0.01 0.00 -0.01 -0.01 0.00 0.00 -0.03 0.00 0.02 124 6 0.00 0.00 0.00 0.02 0.00 0.01 0.03 0.00 0.01 125 6 -0.03 -0.01 0.00 -0.01 -0.01 0.00 0.03 0.01 0.00 126 6 0.03 -0.02 0.01 0.00 0.00 0.00 -0.03 0.02 -0.01 127 6 -0.03 -0.01 -0.01 0.03 0.01 0.01 -0.02 0.00 -0.01 128 6 0.02 -0.01 -0.01 -0.02 0.01 0.01 0.03 -0.01 -0.01 129 6 0.00 0.00 0.00 -0.03 0.01 -0.01 0.00 0.00 0.00 130 6 -0.02 0.00 0.01 0.03 0.01 -0.01 -0.01 0.00 0.01 131 1 0.39 0.19 0.03 0.38 0.19 0.03 0.12 0.06 0.01 132 1 -0.36 0.21 0.08 -0.25 0.15 0.06 -0.26 0.15 0.06 133 1 -0.15 0.00 0.08 0.08 0.00 -0.04 0.39 0.00 -0.22 134 1 -0.02 0.00 -0.01 -0.25 -0.01 -0.14 -0.30 -0.01 -0.17 135 1 0.33 0.16 -0.03 0.16 0.08 -0.02 -0.37 -0.18 0.04 136 1 -0.36 0.20 -0.10 0.04 -0.02 0.01 0.36 -0.20 0.10 137 1 0.33 0.08 0.16 -0.36 -0.08 -0.17 0.18 0.04 0.09 138 1 -0.23 0.11 0.09 0.24 -0.11 -0.10 -0.31 0.14 0.13 139 1 -0.06 0.03 -0.02 0.37 -0.16 0.16 0.04 -0.02 0.02 140 1 0.20 0.04 -0.10 -0.36 -0.07 0.18 0.14 0.03 -0.07 141 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 142 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 143 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 144 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.01 145 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 146 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.00 147 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 148 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 149 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 150 1 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 151 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 152 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 158 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 159 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 161 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 0.01 164 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 165 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 478 480 482 A A A Frequencies -- 3206.6132 3206.7836 3219.6889 Red. masses -- 1.0928 1.0861 1.0951 Frc consts -- 6.6204 6.5804 6.6885 %ModelSys -- 26.3127 0.0819 0.0002 %RealSys -- 73.6873 99.9181 99.9998 IR Inten -- 0.7677 0.1228 0.1045 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 2 6 -0.02 0.01 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 0.00 6 6 0.03 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.02 -0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 10 6 -0.03 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.03 -0.01 -0.02 0.00 0.00 0.00 14 6 0.01 0.01 0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.02 -0.01 0.01 -0.03 -0.01 0.01 0.00 0.00 0.00 18 6 0.00 0.00 0.00 0.03 -0.01 0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 115 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 116 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 117 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 119 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 120 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 122 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.02 0.00 123 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 124 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 -0.01 125 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 0.00 126 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 127 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.01 0.02 128 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 129 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.02 130 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.02 131 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.36 -0.18 -0.03 132 1 0.01 -0.01 0.00 0.00 0.00 0.00 -0.25 0.15 0.06 133 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 134 1 0.01 0.00 0.01 0.00 0.00 0.00 0.19 0.01 0.10 135 1 0.01 0.00 0.00 0.00 0.00 0.00 0.22 0.11 -0.02 136 1 -0.01 0.01 0.00 0.00 0.00 0.00 0.05 -0.03 0.01 137 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.36 -0.08 -0.17 138 1 0.01 0.00 0.00 0.00 0.00 0.00 -0.23 0.11 0.09 139 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.37 -0.16 0.16 140 1 0.00 0.00 0.00 0.00 0.00 0.00 0.40 0.08 -0.20 141 1 -0.32 -0.15 -0.07 -0.11 -0.05 -0.02 0.00 0.00 0.00 142 1 0.22 -0.14 -0.02 0.27 -0.17 -0.02 0.00 0.00 0.00 143 1 0.33 -0.03 0.18 -0.12 0.01 -0.06 0.00 0.00 0.00 144 1 -0.33 0.04 0.18 -0.08 0.01 0.04 0.00 0.00 0.00 145 1 -0.19 0.12 -0.02 0.30 -0.19 0.03 0.00 0.00 0.00 146 1 0.31 0.13 -0.08 -0.16 -0.07 0.04 0.00 0.00 0.00 147 1 0.00 0.00 0.00 -0.38 0.13 0.19 0.00 0.00 0.00 148 1 -0.17 -0.06 -0.06 0.36 0.12 0.14 0.00 0.00 0.00 149 1 0.19 0.06 -0.08 0.34 0.11 -0.14 0.00 0.00 0.00 150 1 -0.02 0.01 -0.01 -0.38 0.12 -0.19 0.00 0.00 0.00 151 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 152 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 1 0.00 -0.01 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 158 1 -0.03 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 159 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 160 1 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 161 6 -0.03 0.01 0.04 0.00 0.00 0.00 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.35 -0.07 -0.14 0.02 0.00 -0.01 0.00 0.00 0.00 164 1 0.00 -0.01 -0.32 0.00 0.00 -0.02 0.00 0.00 0.00 165 1 0.00 -0.01 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 166 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 483 484 485 A A A Frequencies -- 3219.7733 3219.8314 3219.8640 Red. masses -- 1.0950 1.0950 1.0949 Frc consts -- 6.6881 6.6884 6.6883 %ModelSys -- 0.0000 0.0001 0.0003 %RealSys -- 100.0000 99.9999 99.9997 IR Inten -- 0.0205 0.0198 0.0026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.01 -0.03 -0.01 -0.01 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 -0.03 0.02 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.03 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 6 6 0.03 0.00 -0.02 0.02 0.00 -0.01 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.02 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 10 6 -0.04 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.02 -0.01 -0.01 -0.03 0.01 0.01 0.00 0.00 0.00 14 6 0.03 0.01 0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.03 0.01 -0.01 0.00 0.00 0.00 18 6 -0.01 0.00 -0.01 0.03 -0.01 0.02 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 65 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 66 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 67 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 68 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 69 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 70 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 71 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 72 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 73 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 74 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 75 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 76 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 77 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 78 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 79 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 80 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 81 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 82 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 83 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 84 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 85 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 86 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 87 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 88 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 89 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 90 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 115 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 116 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 117 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 119 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 120 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.01 122 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 123 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 -0.02 124 6 0.00 0.00 0.00 0.00 0.00 0.00 0.03 0.00 0.02 125 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 126 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.01 127 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 128 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 129 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 130 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 131 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.07 0.01 132 1 0.00 0.00 0.00 0.00 0.00 0.00 0.30 -0.18 -0.07 133 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 0.21 134 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.34 -0.01 -0.19 135 1 0.00 0.00 0.00 0.00 0.00 0.00 0.31 0.15 -0.03 136 1 0.00 0.00 0.00 0.00 0.00 0.00 0.39 -0.22 0.11 137 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 -0.03 -0.07 138 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.29 0.13 0.12 139 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.11 0.05 -0.05 140 1 0.00 0.00 0.00 0.00 0.00 0.00 0.08 0.02 -0.04 141 1 0.26 0.12 0.06 0.31 0.14 0.07 0.00 0.00 0.00 142 1 0.07 -0.04 -0.01 0.37 -0.23 -0.03 0.00 0.00 0.00 143 1 -0.38 0.04 -0.21 -0.07 0.01 -0.04 0.00 0.00 0.00 144 1 -0.29 0.04 0.16 -0.26 0.03 0.14 0.00 0.00 0.00 145 1 0.35 -0.22 0.04 -0.16 0.10 -0.02 0.00 0.00 0.00 146 1 0.40 0.17 -0.10 0.03 0.01 -0.01 0.00 0.00 0.00 147 1 -0.20 0.07 0.10 0.33 -0.11 -0.16 0.00 0.00 0.00 148 1 -0.34 -0.12 -0.13 0.18 0.06 0.07 0.00 0.00 0.00 149 1 -0.05 -0.02 0.02 -0.38 -0.12 0.16 0.00 0.00 0.00 150 1 0.14 -0.05 0.07 -0.36 0.11 -0.18 0.00 0.00 0.00 151 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 152 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 158 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 159 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 161 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 164 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 165 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 486 487 488 A A A Frequencies -- 3225.8796 3226.0743 3226.0816 Red. masses -- 1.0943 1.0942 1.0942 Frc consts -- 6.7091 6.7097 6.7095 %ModelSys -- 0.0009 0.0000 0.0003 %RealSys -- 99.9991 100.0000 99.9997 IR Inten -- 21.8051 14.2777 36.6792 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.01 0.00 0.00 2 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 -0.03 0.00 -0.02 0.02 0.00 0.01 6 6 0.00 0.00 0.00 -0.03 0.00 0.02 0.02 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 10 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.02 -0.01 -0.01 -0.02 0.01 0.01 14 6 0.00 0.00 0.00 0.03 0.01 0.01 -0.02 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.02 0.01 -0.01 -0.02 -0.01 0.01 18 6 0.00 0.00 0.00 0.01 0.00 0.01 -0.01 0.00 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 51 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 52 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 53 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 54 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 55 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 56 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 57 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 58 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 59 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 60 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 61 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 62 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 63 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 64 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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-0.02 -0.14 0.09 0.01 143 1 0.01 0.00 0.01 0.31 -0.03 0.18 -0.23 0.02 -0.13 144 1 0.01 0.00 -0.01 0.29 -0.04 -0.17 -0.22 0.03 0.13 145 1 0.01 0.00 0.00 0.10 -0.06 0.01 -0.09 0.05 -0.01 146 1 0.00 0.00 0.00 -0.03 -0.01 0.01 0.01 0.00 0.00 147 1 -0.01 0.00 0.00 -0.25 0.09 0.12 0.18 -0.06 -0.09 148 1 -0.01 0.00 0.00 -0.30 -0.10 -0.12 0.22 0.07 0.09 149 1 -0.01 0.00 0.00 -0.24 -0.08 0.10 0.19 0.06 -0.08 150 1 -0.01 0.00 0.00 -0.15 0.05 -0.08 0.12 -0.04 0.06 151 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 152 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 158 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 159 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 161 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 164 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 165 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 489 490 491 A A A Frequencies -- 3226.3246 3228.9437 3229.2526 Red. masses -- 1.0941 1.0942 1.0942 Frc consts -- 6.7100 6.7217 6.7230 %ModelSys -- 0.0001 0.0015 0.0017 %RealSys -- 99.9999 99.9985 99.9983 IR Inten -- 28.3006 261.3827 95.0980 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.02 0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 2 6 0.02 -0.02 0.00 0.01 0.00 0.00 -0.02 0.01 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.02 0.00 -0.01 6 6 -0.01 0.00 0.01 0.01 0.00 0.00 -0.02 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 6 -0.03 0.02 0.00 0.01 0.00 0.00 -0.02 0.02 0.00 10 6 -0.03 -0.02 0.01 0.01 0.00 0.00 -0.02 -0.01 0.01 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 6 -0.02 0.01 0.01 0.01 0.00 0.00 -0.02 0.01 0.01 14 6 -0.01 0.00 0.00 0.01 0.00 0.00 -0.02 -0.01 -0.01 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.02 0.01 -0.01 0.01 0.00 0.00 -0.02 -0.01 0.01 18 6 0.03 -0.01 0.02 0.01 0.00 0.00 -0.02 0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 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0.00 0.00 90 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 91 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 92 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 93 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 94 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 95 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 96 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 97 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 98 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 99 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 100 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 101 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 102 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 103 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 104 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 105 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 106 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 107 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 108 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 110 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 111 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 112 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 113 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 114 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 115 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 116 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 117 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 118 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 119 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 120 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 121 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 0.00 0.00 122 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.00 0.00 123 6 0.00 0.00 0.00 0.02 0.00 -0.01 0.01 0.00 0.00 124 6 0.00 0.00 0.00 0.02 0.00 0.01 0.01 0.00 0.00 125 6 0.00 0.00 0.00 0.02 0.01 0.00 0.01 0.00 0.00 126 6 0.00 0.00 0.00 0.02 -0.02 0.01 0.01 0.00 0.00 127 6 0.00 0.00 0.00 0.03 0.01 0.01 0.01 0.00 0.00 128 6 0.00 0.00 0.00 0.02 -0.01 -0.01 0.01 0.00 0.00 129 6 0.00 0.00 0.00 0.02 -0.01 0.01 0.01 0.00 0.00 130 6 0.00 0.00 0.00 0.02 0.01 -0.01 0.01 0.00 0.00 131 1 0.01 0.01 0.00 -0.25 -0.12 -0.02 -0.06 -0.03 -0.01 132 1 0.01 -0.01 0.00 -0.25 0.15 0.06 -0.06 0.04 0.02 133 1 0.00 0.00 0.00 -0.25 0.00 0.14 -0.06 0.00 0.04 134 1 0.00 0.00 0.00 -0.26 -0.01 -0.14 -0.07 0.00 -0.04 135 1 -0.01 0.00 0.00 -0.27 -0.13 0.03 -0.07 -0.03 0.01 136 1 -0.01 0.01 0.00 -0.28 0.16 -0.08 -0.07 0.04 -0.02 137 1 -0.01 0.00 0.00 -0.30 -0.07 -0.14 -0.08 -0.02 -0.04 138 1 0.00 0.00 0.00 -0.28 0.13 0.11 -0.07 0.03 0.03 139 1 0.01 0.00 0.00 -0.25 0.11 -0.11 -0.07 0.03 -0.03 140 1 0.01 0.00 0.00 -0.26 -0.05 0.13 -0.07 -0.01 0.03 141 1 -0.38 -0.17 -0.08 -0.07 -0.03 -0.02 0.28 0.13 0.06 142 1 -0.27 0.17 0.02 -0.06 0.04 0.01 0.25 -0.16 -0.02 143 1 0.00 0.00 0.00 -0.07 0.01 -0.04 0.25 -0.03 0.14 144 1 0.15 -0.02 -0.09 -0.07 0.01 0.04 0.26 -0.03 -0.14 145 1 0.35 -0.22 0.04 -0.07 0.04 -0.01 0.25 -0.16 0.03 146 1 0.39 0.17 -0.10 -0.07 -0.03 0.02 0.27 0.12 -0.07 147 1 0.24 -0.08 -0.12 -0.07 0.02 0.03 0.27 -0.10 -0.13 148 1 0.10 0.03 0.04 -0.07 -0.02 -0.03 0.27 0.09 0.11 149 1 -0.22 -0.07 0.09 -0.07 -0.02 0.03 0.27 0.09 -0.11 150 1 -0.34 0.11 -0.17 -0.07 0.02 -0.04 0.28 -0.09 0.14 151 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 152 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 153 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 154 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 155 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 156 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 157 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 158 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 159 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 160 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 161 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 162 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 163 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 164 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 165 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 166 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 6 and mass 12.00000 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 6 and mass 12.00000 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 6 and mass 12.00000 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 6 and mass 12.00000 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 6 and mass 12.00000 Atom 34 has atomic number 6 and mass 12.00000 Atom 35 has atomic number 6 and mass 12.00000 Atom 36 has atomic number 6 and mass 12.00000 Atom 37 has atomic number 6 and mass 12.00000 Atom 38 has atomic number 6 and mass 12.00000 Atom 39 has atomic number 6 and mass 12.00000 Atom 40 has atomic number 6 and mass 12.00000 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 6 and mass 12.00000 Atom 43 has atomic number 6 and mass 12.00000 Atom 44 has atomic number 6 and mass 12.00000 Atom 45 has atomic number 6 and mass 12.00000 Atom 46 has atomic number 6 and mass 12.00000 Atom 47 has atomic number 6 and mass 12.00000 Atom 48 has atomic number 6 and mass 12.00000 Atom 49 has atomic number 6 and mass 12.00000 Atom 50 has atomic number 6 and mass 12.00000 Atom 51 has atomic number 6 and mass 12.00000 Atom 52 has atomic number 6 and mass 12.00000 Atom 53 has atomic number 6 and mass 12.00000 Atom 54 has atomic number 6 and mass 12.00000 Atom 55 has atomic number 6 and mass 12.00000 Atom 56 has atomic number 6 and mass 12.00000 Atom 57 has atomic number 6 and mass 12.00000 Atom 58 has atomic number 6 and mass 12.00000 Atom 59 has atomic number 6 and mass 12.00000 Atom 60 has atomic number 6 and mass 12.00000 Atom 61 has atomic number 6 and mass 12.00000 Atom 62 has atomic number 6 and mass 12.00000 Atom 63 has atomic number 6 and mass 12.00000 Atom 64 has atomic number 6 and mass 12.00000 Atom 65 has atomic number 6 and mass 12.00000 Atom 66 has atomic number 6 and mass 12.00000 Atom 67 has atomic number 6 and mass 12.00000 Atom 68 has atomic number 6 and mass 12.00000 Atom 69 has atomic number 6 and mass 12.00000 Atom 70 has atomic number 6 and mass 12.00000 Atom 71 has atomic number 6 and mass 12.00000 Atom 72 has atomic number 6 and mass 12.00000 Atom 73 has atomic number 6 and mass 12.00000 Atom 74 has atomic number 6 and mass 12.00000 Atom 75 has atomic number 6 and mass 12.00000 Atom 76 has atomic number 6 and mass 12.00000 Atom 77 has atomic number 6 and mass 12.00000 Atom 78 has atomic number 6 and mass 12.00000 Atom 79 has atomic number 6 and mass 12.00000 Atom 80 has atomic number 6 and mass 12.00000 Atom 81 has atomic number 6 and mass 12.00000 Atom 82 has atomic number 6 and mass 12.00000 Atom 83 has atomic number 6 and mass 12.00000 Atom 84 has atomic number 6 and mass 12.00000 Atom 85 has atomic number 6 and mass 12.00000 Atom 86 has atomic number 6 and mass 12.00000 Atom 87 has atomic number 6 and mass 12.00000 Atom 88 has atomic number 6 and mass 12.00000 Atom 89 has atomic number 6 and mass 12.00000 Atom 90 has atomic number 6 and mass 12.00000 Atom 91 has atomic number 6 and mass 12.00000 Atom 92 has atomic number 6 and mass 12.00000 Atom 93 has atomic number 6 and mass 12.00000 Atom 94 has atomic number 6 and mass 12.00000 Atom 95 has atomic number 6 and mass 12.00000 Atom 96 has atomic number 6 and mass 12.00000 Atom 97 has atomic number 6 and mass 12.00000 Atom 98 has atomic number 6 and mass 12.00000 Atom 99 has atomic number 6 and mass 12.00000 Atom 100 has atomic number 6 and mass 12.00000 Atom 101 has atomic number 6 and mass 12.00000 Atom 102 has atomic number 6 and mass 12.00000 Atom 103 has atomic number 6 and mass 12.00000 Atom 104 has atomic number 6 and mass 12.00000 Atom 105 has atomic number 6 and mass 12.00000 Atom 106 has atomic number 6 and mass 12.00000 Atom 107 has atomic number 6 and mass 12.00000 Atom 108 has atomic number 6 and mass 12.00000 Atom 109 has atomic number 6 and mass 12.00000 Atom 110 has atomic number 6 and mass 12.00000 Atom 111 has atomic number 6 and mass 12.00000 Atom 112 has atomic number 6 and mass 12.00000 Atom 113 has atomic number 6 and mass 12.00000 Atom 114 has atomic number 6 and mass 12.00000 Atom 115 has atomic number 6 and mass 12.00000 Atom 116 has atomic number 6 and mass 12.00000 Atom 117 has atomic number 6 and mass 12.00000 Atom 118 has atomic number 6 and mass 12.00000 Atom 119 has atomic number 6 and mass 12.00000 Atom 120 has atomic number 6 and mass 12.00000 Atom 121 has atomic number 6 and mass 12.00000 Atom 122 has atomic number 6 and mass 12.00000 Atom 123 has atomic number 6 and mass 12.00000 Atom 124 has atomic number 6 and mass 12.00000 Atom 125 has atomic number 6 and mass 12.00000 Atom 126 has atomic number 6 and mass 12.00000 Atom 127 has atomic number 6 and mass 12.00000 Atom 128 has atomic number 6 and mass 12.00000 Atom 129 has atomic number 6 and mass 12.00000 Atom 130 has atomic number 6 and mass 12.00000 Atom 131 has atomic number 1 and mass 1.00783 Atom 132 has atomic number 1 and mass 1.00783 Atom 133 has atomic number 1 and mass 1.00783 Atom 134 has atomic number 1 and mass 1.00783 Atom 135 has atomic number 1 and mass 1.00783 Atom 136 has atomic number 1 and mass 1.00783 Atom 137 has atomic number 1 and mass 1.00783 Atom 138 has atomic number 1 and mass 1.00783 Atom 139 has atomic number 1 and mass 1.00783 Atom 140 has atomic number 1 and mass 1.00783 Atom 141 has atomic number 1 and mass 1.00783 Atom 142 has atomic number 1 and mass 1.00783 Atom 143 has atomic number 1 and mass 1.00783 Atom 144 has atomic number 1 and mass 1.00783 Atom 145 has atomic number 1 and mass 1.00783 Atom 146 has atomic number 1 and mass 1.00783 Atom 147 has atomic number 1 and mass 1.00783 Atom 148 has atomic number 1 and mass 1.00783 Atom 149 has atomic number 1 and mass 1.00783 Atom 150 has atomic number 1 and mass 1.00783 Atom 151 has atomic number 6 and mass 12.00000 Atom 152 has atomic number 6 and mass 12.00000 Atom 153 has atomic number 6 and mass 12.00000 Atom 154 has atomic number 6 and mass 12.00000 Atom 155 has atomic number 6 and mass 12.00000 Atom 156 has atomic number 6 and mass 12.00000 Atom 157 has atomic number 1 and mass 1.00783 Atom 158 has atomic number 1 and mass 1.00783 Atom 159 has atomic number 1 and mass 1.00783 Atom 160 has atomic number 1 and mass 1.00783 Atom 161 has atomic number 6 and mass 12.00000 Atom 162 has atomic number 6 and mass 12.00000 Atom 163 has atomic number 1 and mass 1.00783 Atom 164 has atomic number 1 and mass 1.00783 Atom 165 has atomic number 1 and mass 1.00783 Atom 166 has atomic number 1 and mass 1.00783 Molecular mass: 1684.21910 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- ****************************** X 1.00000 0.00099 -0.00003 Y -0.00099 1.00000 0.00135 Z 0.00003 -0.00135 1.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00103 0.00054 0.00049 Rotational constants (GHZ): 0.02151 0.01134 0.01031 1 imaginary frequencies ignored. Zero-point vibrational energy 3085309.8 (Joules/Mol) 737.40675 (Kcal/Mol) Warning -- explicit consideration of 135 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 50.45 58.66 91.62 93.53 97.33 (Kelvin) 97.39 108.54 110.65 144.24 152.25 161.84 189.53 191.65 202.68 217.58 220.95 238.94 248.82 254.67 273.62 281.54 282.89 286.02 287.86 299.80 311.37 313.81 314.16 328.02 332.18 345.56 347.45 356.61 360.71 362.32 386.01 399.90 410.36 412.79 430.70 432.33 439.49 462.74 464.14 472.90 475.00 477.32 480.05 494.52 498.51 502.18 505.10 505.32 511.17 514.64 522.18 526.96 536.75 541.65 550.42 550.92 552.69 561.99 565.26 574.17 576.87 578.83 584.41 596.04 597.96 599.47 602.67 604.91 607.30 608.00 610.30 616.62 618.42 624.31 627.62 636.79 642.27 643.17 645.26 647.29 655.92 670.68 675.27 681.57 685.00 685.74 686.83 690.33 698.01 699.70 701.61 714.59 727.50 742.07 746.91 747.62 750.13 750.75 752.69 757.01 760.67 777.17 782.55 783.85 787.18 790.35 793.97 795.13 800.28 804.67 808.46 834.02 836.33 840.77 847.06 849.07 849.47 850.45 852.28 861.26 863.18 864.66 866.07 867.41 867.81 874.39 877.20 878.11 885.40 892.05 894.75 898.36 899.65 900.70 901.58 904.71 911.47 916.20 916.58 921.32 924.13 925.14 930.07 931.34 936.85 938.49 953.51 954.44 957.90 965.35 969.77 970.26 972.92 985.92 987.72 987.76 991.32 992.60 998.94 1004.18 1007.53 1009.31 1011.28 1017.82 1024.48 1025.94 1031.88 1037.00 1038.20 1040.40 1041.31 1042.36 1046.90 1054.31 1055.85 1059.59 1060.13 1064.84 1065.63 1067.72 1071.79 1072.78 1074.08 1074.46 1075.49 1077.91 1081.53 1082.33 1084.63 1085.05 1088.98 1092.80 1092.97 1095.44 1095.90 1099.63 1105.30 1108.35 1109.00 1114.28 1115.81 1116.72 1118.77 1121.06 1123.48 1124.44 1126.70 1134.04 1134.59 1136.56 1137.17 1150.19 1158.22 1160.40 1162.84 1165.40 1167.00 1177.48 1178.10 1178.57 1179.10 1187.34 1187.90 1197.23 1197.75 1229.88 1238.62 1244.33 1245.00 1256.96 1259.20 1264.01 1269.03 1271.18 1273.98 1277.04 1293.87 1299.32 1313.16 1332.46 1348.87 1351.35 1353.51 1354.77 1359.11 1368.96 1380.19 1385.78 1391.35 1393.07 1403.37 1409.03 1409.60 1412.04 1412.55 1416.00 1421.60 1427.93 1428.43 1430.42 1431.24 1432.87 1446.82 1448.32 1450.89 1457.14 1457.50 1481.44 1503.60 1544.67 1549.94 1550.84 1552.29 1559.67 1565.13 1575.55 1590.38 1605.69 1610.90 1623.44 1640.29 1641.08 1656.28 1660.57 1663.40 1673.66 1679.75 1682.18 1699.92 1704.70 1707.59 1708.21 1708.89 1711.85 1720.37 1725.05 1726.75 1733.40 1745.18 1747.38 1750.39 1754.26 1762.21 1769.91 1770.17 1786.47 1797.15 1800.39 1806.19 1807.09 1816.33 1819.26 1822.88 1824.61 1827.18 1836.14 1847.11 1847.42 1848.63 1860.57 1869.78 1870.97 1873.36 1874.12 1879.67 1890.10 1892.89 1894.34 1899.24 1906.49 1910.20 1916.66 1922.29 1923.02 1929.45 1929.95 1930.85 1932.68 1934.75 1941.08 1941.43 1946.27 1956.89 1958.55 1959.48 1961.99 1963.80 1967.76 1970.65 1971.19 1975.39 1978.55 1980.07 1982.97 1986.73 1988.63 1990.00 1992.43 1996.53 2008.16 2011.96 2014.61 2015.75 2015.97 2020.19 2027.52 2029.53 2031.12 2032.63 2037.95 2038.30 2039.92 2043.13 2043.51 2045.02 2045.54 2050.74 2052.46 2053.20 2055.53 2059.35 2063.82 2065.55 2078.94 2083.53 2086.29 2086.54 2089.31 2092.15 2102.48 2105.17 2107.97 2110.28 2119.44 2122.92 2124.13 2125.64 2126.74 2128.47 2133.49 2141.53 2143.95 2150.43 2163.10 2164.29 2165.58 2169.39 2169.75 2173.92 2179.25 2181.33 2182.88 2188.94 2191.61 2201.65 2208.32 2214.61 2216.41 2218.17 2219.67 2220.02 2223.73 2228.92 2236.79 2237.40 2239.90 2240.44 2241.11 2250.68 2256.02 2261.81 2274.50 2281.81 2289.57 2293.14 2294.61 2295.62 2299.50 2301.09 2306.61 2311.74 2314.71 2316.49 2319.11 2321.07 2330.75 2331.35 2337.25 2339.67 2341.42 2343.55 2344.17 2344.62 2344.94 2345.63 2349.28 2353.68 2397.88 4510.25 4579.92 4585.88 4591.17 4599.62 4599.68 4603.66 4603.86 4604.13 4604.28 4605.66 4613.30 4613.58 4613.60 4613.64 4613.84 4623.19 4632.41 4632.53 4632.61 4632.66 4641.32 4641.60 4641.61 4641.96 4645.72 4646.17 4740.53 Zero-point correction= 1.175132 (Hartree/Particle) Thermal correction to Energy= 1.240388 Thermal correction to Enthalpy= 1.241332 Thermal correction to Gibbs Free Energy= 1.095205 Sum of electronic and zero-point Energies= -5273.560332 Sum of electronic and thermal Energies= -5273.495076 Sum of electronic and thermal Enthalpies= -5273.494132 Sum of electronic and thermal Free Energies= -5273.640259 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 778.355 321.598 307.550 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 48.136 Rotational 0.889 2.981 42.965 Vibrational 776.578 315.636 216.450 Vibration 1 0.594 1.982 5.520 Vibration 2 0.594 1.981 5.221 Vibration 3 0.597 1.972 4.340 Vibration 4 0.597 1.971 4.299 Vibration 5 0.598 1.970 4.221 Vibration 6 0.598 1.970 4.219 Vibration 7 0.599 1.965 4.006 Vibration 8 0.599 1.965 3.968 Vibration 9 0.604 1.949 3.449 Vibration 10 0.605 1.945 3.344 Vibration 11 0.607 1.939 3.226 Vibration 12 0.612 1.922 2.921 Vibration 13 0.613 1.920 2.899 Vibration 14 0.615 1.912 2.792 Vibration 15 0.619 1.901 2.657 Vibration 16 0.619 1.899 2.628 Vibration 17 0.624 1.884 2.479 Vibration 18 0.626 1.876 2.403 Vibration 19 0.628 1.871 2.360 Vibration 20 0.633 1.853 2.226 Vibration 21 0.636 1.846 2.173 Vibration 22 0.636 1.845 2.165 Vibration 23 0.637 1.842 2.144 Vibration 24 0.638 1.840 2.132 Vibration 25 0.642 1.828 2.058 Vibration 26 0.645 1.816 1.989 Vibration 27 0.646 1.813 1.975 Vibration 28 0.646 1.813 1.973 Vibration 29 0.651 1.798 1.895 Vibration 30 0.653 1.794 1.872 Vibration 31 0.657 1.779 1.802 Vibration 32 0.658 1.777 1.792 Vibration 33 0.661 1.766 1.746 Vibration 34 0.663 1.762 1.726 Vibration 35 0.664 1.760 1.718 Vibration 36 0.673 1.731 1.607 Vibration 37 0.679 1.714 1.546 Vibration 38 0.683 1.701 1.502 Vibration 39 0.684 1.698 1.492 Vibration 40 0.692 1.675 1.421 Vibration 41 0.693 1.673 1.414 Vibration 42 0.696 1.663 1.387 Vibration 43 0.707 1.632 1.302 Vibration 44 0.708 1.630 1.297 Vibration 45 0.712 1.618 1.267 Vibration 46 0.713 1.615 1.259 Vibration 47 0.714 1.612 1.252 Vibration 48 0.715 1.608 1.242 Vibration 49 0.722 1.588 1.195 Vibration 50 0.724 1.582 1.182 Vibration 51 0.726 1.577 1.171 Vibration 52 0.728 1.573 1.161 Vibration 53 0.728 1.573 1.161 Vibration 54 0.731 1.564 1.143 Vibration 55 0.733 1.559 1.132 Vibration 56 0.737 1.549 1.110 Vibration 57 0.739 1.542 1.095 Vibration 58 0.744 1.527 1.067 Vibration 59 0.747 1.520 1.053 Vibration 60 0.752 1.507 1.029 Vibration 61 0.752 1.507 1.028 Vibration 62 0.753 1.504 1.023 Vibration 63 0.758 1.490 0.998 Vibration 64 0.760 1.485 0.989 Vibration 65 0.765 1.472 0.966 Vibration 66 0.767 1.468 0.959 Vibration 67 0.768 1.465 0.954 Vibration 68 0.771 1.457 0.940 Vibration 69 0.778 1.439 0.912 Vibration 70 0.779 1.436 0.907 Vibration 71 0.780 1.434 0.903 Vibration 72 0.782 1.429 0.896 Vibration 73 0.783 1.426 0.891 Vibration 74 0.784 1.422 0.885 Vibration 75 0.785 1.421 0.883 Vibration 76 0.786 1.418 0.878 Vibration 77 0.790 1.408 0.863 Vibration 78 0.791 1.405 0.859 Vibration 79 0.795 1.396 0.846 Vibration 80 0.797 1.391 0.839 Vibration 81 0.802 1.377 0.818 Vibration 82 0.806 1.369 0.807 Vibration 83 0.806 1.367 0.805 Vibration 84 0.807 1.364 0.800 Vibration 85 0.809 1.361 0.796 Vibration 86 0.814 1.348 0.778 Vibration 87 0.824 1.325 0.748 Vibration 88 0.826 1.318 0.739 Vibration 89 0.831 1.308 0.727 Vibration 90 0.833 1.303 0.721 Vibration 91 0.833 1.302 0.719 Vibration 92 0.834 1.300 0.717 Vibration 93 0.836 1.295 0.711 Vibration 94 0.841 1.283 0.696 Vibration 95 0.842 1.280 0.693 Vibration 96 0.844 1.277 0.690 Vibration 97 0.852 1.257 0.667 Vibration 98 0.861 1.238 0.644 Vibration 99 0.871 1.215 0.620 Vibration 100 0.874 1.208 0.612 Vibration 101 0.875 1.207 0.611 Vibration 102 0.876 1.203 0.607 Vibration 103 0.877 1.202 0.606 Vibration 104 0.878 1.199 0.603 Vibration 105 0.881 1.192 0.596 Vibration 106 0.884 1.187 0.590 Vibration 107 0.895 1.161 0.565 Vibration 108 0.899 1.153 0.557 Vibration 109 0.900 1.151 0.555 Vibration 110 0.902 1.146 0.550 Vibration 111 0.905 1.141 0.546 Vibration 112 0.907 1.136 0.540 Vibration 113 0.908 1.134 0.539 Vibration 114 0.912 1.126 0.531 Vibration 115 0.915 1.119 0.525 Vibration 116 0.918 1.114 0.520 Vibration 117 0.936 1.075 0.486 Vibration 118 0.938 1.072 0.483 Vibration 119 0.941 1.065 0.477 Vibration 120 0.946 1.056 0.469 Vibration 121 0.947 1.053 0.467 Vibration 122 0.948 1.052 0.466 Vibration 123 0.949 1.051 0.465 Vibration 124 0.950 1.048 0.463 Vibration 125 0.957 1.035 0.452 Vibration 126 0.958 1.032 0.450 Vibration 127 0.959 1.030 0.448 Vibration 128 0.960 1.028 0.446 Vibration 129 0.961 1.026 0.445 Vibration 130 0.962 1.025 0.444 Vibration 131 0.967 1.015 0.437 Vibration 132 0.969 1.011 0.433 Vibration 133 0.969 1.010 0.432 Vibration 134 0.975 0.999 0.424 Vibration 135 0.980 0.990 0.417 Q Log10(Q) Ln(Q) Total Bot -503.758423 -1159.946636 Total V=0 36.763835 84.651859 Vib (Bot) -521.930728 -1201.789914 Vib (Bot) 1 0.590237D+01 0.771027 1.775355 Vib (Bot) 2 0.507431D+01 0.705377 1.624191 Vib (Bot) 3 0.324148D+01 0.510744 1.176031 Vib (Bot) 4 0.317467D+01 0.501699 1.155204 Vib (Bot) 5 0.304970D+01 0.484257 1.115042 Vib (Bot) 6 0.304776D+01 0.483981 1.114407 Vib (Bot) 7 0.273189D+01 0.436463 1.004993 Vib (Bot) 8 0.267923D+01 0.428011 0.985531 Vib (Bot) 9 0.204700D+01 0.311118 0.716376 Vib (Bot) 10 0.193722D+01 0.287179 0.661253 Vib (Bot) 11 0.181985D+01 0.260035 0.598752 Vib (Bot) 12 0.154696D+01 0.189480 0.436295 Vib (Bot) 13 0.152925D+01 0.184478 0.424777 Vib (Bot) 14 0.144311D+01 0.159301 0.366804 Vib (Bot) 15 0.134037D+01 0.127225 0.292947 Vib (Bot) 16 0.131898D+01 0.120239 0.276861 Vib (Bot) 17 0.121501D+01 0.084581 0.194754 Vib (Bot) 18 0.116416D+01 0.066011 0.151996 Vib (Bot) 19 0.113587D+01 0.055327 0.127395 Vib (Bot) 20 0.105231D+01 0.022146 0.050992 Vib (Bot) 21 0.102066D+01 0.008879 0.020445 Vib (Bot) 22 0.101542D+01 0.006646 0.015302 Vib (Bot) 23 0.100350D+01 0.001517 0.003493 Vib (Bot) 24 0.996589D+00 -0.001484 -0.003417 Vib (Bot) 25 0.953801D+00 -0.020542 -0.047300 Vib (Bot) 26 0.915385D+00 -0.038396 -0.088410 Vib (Bot) 27 0.907633D+00 -0.042090 -0.096915 Vib (Bot) 28 0.906516D+00 -0.042625 -0.098147 Vib (Bot) 29 0.864657D+00 -0.063156 -0.145422 Vib (Bot) 30 0.852764D+00 -0.069171 -0.159272 Vib (Bot) 31 0.816347D+00 -0.088125 -0.202916 Vib (Bot) 32 0.811397D+00 -0.090767 -0.208998 Vib (Bot) 33 0.788224D+00 -0.103350 -0.237972 Vib (Bot) 34 0.778229D+00 -0.108893 -0.250735 Vib (Bot) 35 0.774360D+00 -0.111057 -0.255718 Vib (Bot) 36 0.720976D+00 -0.142079 -0.327149 Vib (Bot) 37 0.692481D+00 -0.159592 -0.367475 Vib (Bot) 38 0.672222D+00 -0.172487 -0.397166 Vib (Bot) 39 0.667665D+00 -0.175441 -0.403968 Vib (Bot) 40 0.635524D+00 -0.196868 -0.453306 Vib (Bot) 41 0.632719D+00 -0.198789 -0.457729 Vib (Bot) 42 0.620664D+00 -0.207143 -0.476965 Vib (Bot) 43 0.583919D+00 -0.233647 -0.537992 Vib (Bot) 44 0.581816D+00 -0.235215 -0.541601 Vib (Bot) 45 0.568929D+00 -0.244942 -0.564000 Vib (Bot) 46 0.565908D+00 -0.247254 -0.569323 Vib (Bot) 47 0.562594D+00 -0.249805 -0.575196 Vib (Bot) 48 0.558738D+00 -0.252792 -0.582075 Vib (Bot) 49 0.538974D+00 -0.268433 -0.618089 Vib (Bot) 50 0.533707D+00 -0.272697 -0.627908 Vib (Bot) 51 0.528932D+00 -0.276600 -0.636896 Vib (Bot) 52 0.525186D+00 -0.279687 -0.644003 Vib (Bot) 53 0.524902D+00 -0.279922 -0.644543 Vib (Bot) 54 0.517513D+00 -0.286079 -0.658721 Vib (Bot) 55 0.513213D+00 -0.289703 -0.667065 Vib (Bot) 56 0.504041D+00 -0.297534 -0.685098 Vib (Bot) 57 0.498346D+00 -0.302469 -0.696461 Vib (Bot) 58 0.486995D+00 -0.312475 -0.719501 Vib (Bot) 59 0.481457D+00 -0.317442 -0.730938 Vib (Bot) 60 0.471767D+00 -0.326272 -0.751269 Vib (Bot) 61 0.471224D+00 -0.326773 -0.752422 Vib (Bot) 62 0.469313D+00 -0.328538 -0.756486 Vib (Bot) 63 0.459429D+00 -0.337782 -0.777772 Vib (Bot) 64 0.456021D+00 -0.341015 -0.785217 Vib (Bot) 65 0.446936D+00 -0.349755 -0.805340 Vib (Bot) 66 0.444229D+00 -0.352393 -0.811416 Vib (Bot) 67 0.442285D+00 -0.354298 -0.815800 Vib (Bot) 68 0.436806D+00 -0.359712 -0.828267 Vib (Bot) 69 0.425700D+00 -0.370897 -0.854022 Vib (Bot) 70 0.423909D+00 -0.372727 -0.858237 Vib (Bot) 71 0.422508D+00 -0.374165 -0.861546 Vib (Bot) 72 0.419552D+00 -0.377214 -0.868567 Vib (Bot) 73 0.417501D+00 -0.379343 -0.873469 Vib (Bot) 74 0.415326D+00 -0.381611 -0.878691 Vib (Bot) 75 0.414694D+00 -0.382272 -0.880213 Vib (Bot) 76 0.412622D+00 -0.384448 -0.885223 Vib (Bot) 77 0.407005D+00 -0.390400 -0.898929 Vib (Bot) 78 0.405430D+00 -0.392085 -0.902808 Vib (Bot) 79 0.400320D+00 -0.397593 -0.915491 Vib (Bot) 80 0.397487D+00 -0.400677 -0.922592 Vib (Bot) 81 0.389780D+00 -0.409180 -0.942173 Vib (Bot) 82 0.385278D+00 -0.414226 -0.953791 Vib (Bot) 83 0.384542D+00 -0.415057 -0.955703 Vib (Bot) 84 0.382849D+00 -0.416972 -0.960114 Vib (Bot) 85 0.381211D+00 -0.418835 -0.964403 Vib (Bot) 86 0.374355D+00 -0.426716 -0.982549 Vib (Bot) 87 0.363019D+00 -0.440071 -1.013301 Vib (Bot) 88 0.359592D+00 -0.444191 -1.022787 Vib (Bot) 89 0.354951D+00 -0.449832 -1.035775 Vib (Bot) 90 0.352461D+00 -0.452889 -1.042815 Vib (Bot) 91 0.351926D+00 -0.453549 -1.044335 Vib (Bot) 92 0.351138D+00 -0.454522 -1.046577 Vib (Bot) 93 0.348632D+00 -0.457633 -1.053738 Vib (Bot) 94 0.343217D+00 -0.464431 -1.069392 Vib (Bot) 95 0.342036D+00 -0.465928 -1.072838 Vib (Bot) 96 0.340715D+00 -0.467609 -1.076709 Vib (Bot) 97 0.331892D+00 -0.479003 -1.102945 Vib (Bot) 98 0.323410D+00 -0.490247 -1.128835 Vib (Bot) 99 0.314176D+00 -0.502827 -1.157801 Vib (Bot) 100 0.311182D+00 -0.506986 -1.167379 Vib (Bot) 101 0.310744D+00 -0.507597 -1.168786 Vib (Bot) 102 0.309210D+00 -0.509747 -1.173736 Vib (Bot) 103 0.308833D+00 -0.510277 -1.174955 Vib (Bot) 104 0.307655D+00 -0.511936 -1.178776 Vib (Bot) 105 0.305049D+00 -0.515630 -1.187283 Vib (Bot) 106 0.302867D+00 -0.518749 -1.194463 Vib (Bot) 107 0.293268D+00 -0.532736 -1.226669 Vib (Bot) 108 0.290216D+00 -0.537278 -1.237129 Vib (Bot) 109 0.289490D+00 -0.538367 -1.239636 Vib (Bot) 110 0.287629D+00 -0.541168 -1.246084 Vib (Bot) 111 0.285871D+00 -0.543829 -1.252214 Vib (Bot) 112 0.283882D+00 -0.546863 -1.259198 Vib (Bot) 113 0.283244D+00 -0.547839 -1.261446 Vib (Bot) 114 0.280449D+00 -0.552146 -1.271363 Vib (Bot) 115 0.278097D+00 -0.555804 -1.279787 Vib (Bot) 116 0.276085D+00 -0.558958 -1.287047 Vib (Bot) 117 0.262963D+00 -0.580105 -1.335742 Vib (Bot) 118 0.261815D+00 -0.582005 -1.340115 Vib (Bot) 119 0.259623D+00 -0.585656 -1.348523 Vib (Bot) 120 0.256562D+00 -0.590808 -1.360385 Vib (Bot) 121 0.255589D+00 -0.592457 -1.364184 Vib (Bot) 122 0.255398D+00 -0.592782 -1.364932 Vib (Bot) 123 0.254927D+00 -0.593584 -1.366778 Vib (Bot) 124 0.254050D+00 -0.595082 -1.370226 Vib (Bot) 125 0.249804D+00 -0.602400 -1.387078 Vib (Bot) 126 0.248905D+00 -0.603967 -1.390685 Vib (Bot) 127 0.248217D+00 -0.605169 -1.393453 Vib (Bot) 128 0.247562D+00 -0.606316 -1.396095 Vib (Bot) 129 0.246942D+00 -0.607406 -1.398603 Vib (Bot) 130 0.246758D+00 -0.607730 -1.399349 Vib (Bot) 131 0.243746D+00 -0.613063 -1.411630 Vib (Bot) 132 0.242471D+00 -0.615340 -1.416873 Vib (Bot) 133 0.242059D+00 -0.616079 -1.418575 Vib (Bot) 134 0.238799D+00 -0.621968 -1.432134 Vib (Bot) 135 0.235870D+00 -0.627327 -1.444474 Vib (V=0) 18.591531 42.808581 Vib (V=0) 1 0.642351D+01 0.807773 1.859965 Vib (V=0) 2 0.559889D+01 0.748102 1.722568 Vib (V=0) 3 0.377982D+01 0.577471 1.329676 Vib (V=0) 4 0.371380D+01 0.569819 1.312056 Vib (V=0) 5 0.359041D+01 0.555144 1.278267 Vib (V=0) 6 0.358850D+01 0.554913 1.277734 Vib (V=0) 7 0.327727D+01 0.515512 1.187010 Vib (V=0) 8 0.322549D+01 0.508596 1.171085 Vib (V=0) 9 0.260718D+01 0.416171 0.958270 Vib (V=0) 10 0.250070D+01 0.398062 0.916572 Vib (V=0) 11 0.238728D+01 0.377904 0.870156 Vib (V=0) 12 0.212576D+01 0.327514 0.754130 Vib (V=0) 13 0.210891D+01 0.324059 0.746173 Vib (V=0) 14 0.202728D+01 0.306913 0.706694 Vib (V=0) 15 0.193059D+01 0.285691 0.657827 Vib (V=0) 16 0.191057D+01 0.281164 0.647403 Vib (V=0) 17 0.181387D+01 0.258606 0.595463 Vib (V=0) 18 0.176699D+01 0.247234 0.569276 Vib (V=0) 19 0.174104D+01 0.240810 0.554485 Vib (V=0) 20 0.166506D+01 0.221430 0.509862 Vib (V=0) 21 0.163655D+01 0.213928 0.492588 Vib (V=0) 22 0.163185D+01 0.212679 0.489713 Vib (V=0) 23 0.162117D+01 0.209827 0.483145 Vib (V=0) 24 0.161498D+01 0.208168 0.479325 Vib (V=0) 25 0.157691D+01 0.197807 0.455468 Vib (V=0) 26 0.154304D+01 0.188377 0.433754 Vib (V=0) 27 0.153624D+01 0.186460 0.429339 Vib (V=0) 28 0.153526D+01 0.186183 0.428702 Vib (V=0) 29 0.149882D+01 0.175748 0.404675 Vib (V=0) 30 0.148854D+01 0.172760 0.397794 Vib (V=0) 31 0.145730D+01 0.163549 0.376585 Vib (V=0) 32 0.145308D+01 0.162290 0.373687 Vib (V=0) 33 0.143343D+01 0.156377 0.360072 Vib (V=0) 34 0.142501D+01 0.153817 0.354177 Vib (V=0) 35 0.142176D+01 0.152825 0.351893 Vib (V=0) 36 0.137739D+01 0.139056 0.320188 Vib (V=0) 37 0.135413D+01 0.131659 0.303156 Vib (V=0) 38 0.133778D+01 0.126386 0.291015 Vib (V=0) 39 0.133413D+01 0.125199 0.288281 Vib (V=0) 40 0.130863D+01 0.116819 0.268985 Vib (V=0) 41 0.130643D+01 0.116087 0.267300 Vib (V=0) 42 0.129701D+01 0.112943 0.260061 Vib (V=0) 43 0.126874D+01 0.103373 0.238025 Vib (V=0) 44 0.126714D+01 0.102826 0.236765 Vib (V=0) 45 0.125742D+01 0.099479 0.229059 Vib (V=0) 46 0.125515D+01 0.098696 0.227255 Vib (V=0) 47 0.125267D+01 0.097837 0.225277 Vib (V=0) 48 0.124979D+01 0.096838 0.222977 Vib (V=0) 49 0.123518D+01 0.091731 0.211218 Vib (V=0) 50 0.123133D+01 0.090374 0.208095 Vib (V=0) 51 0.122785D+01 0.089146 0.205267 Vib (V=0) 52 0.122513D+01 0.088184 0.203051 Vib (V=0) 53 0.122493D+01 0.088111 0.202883 Vib (V=0) 54 0.121960D+01 0.086216 0.198520 Vib (V=0) 55 0.121651D+01 0.085116 0.195986 Vib (V=0) 56 0.120997D+01 0.082774 0.190595 Vib (V=0) 57 0.120594D+01 0.081325 0.187258 Vib (V=0) 58 0.119797D+01 0.078447 0.180630 Vib (V=0) 59 0.119412D+01 0.077048 0.177409 Vib (V=0) 60 0.118743D+01 0.074609 0.171794 Vib (V=0) 61 0.118706D+01 0.074473 0.171480 Vib (V=0) 62 0.118575D+01 0.073993 0.170376 Vib (V=0) 63 0.117902D+01 0.071523 0.164688 Vib (V=0) 64 0.117672D+01 0.070674 0.162734 Vib (V=0) 65 0.117064D+01 0.068422 0.157547 Vib (V=0) 66 0.116883D+01 0.067753 0.156007 Vib (V=0) 67 0.116754D+01 0.067274 0.154903 Vib (V=0) 68 0.116393D+01 0.065926 0.151800 Vib (V=0) 69 0.115667D+01 0.063211 0.145548 Vib (V=0) 70 0.115551D+01 0.062775 0.144545 Vib (V=0) 71 0.115461D+01 0.062435 0.143762 Vib (V=0) 72 0.115271D+01 0.061718 0.142112 Vib (V=0) 73 0.115139D+01 0.061222 0.140969 Vib (V=0) 74 0.115000D+01 0.060697 0.139759 Vib (V=0) 75 0.114959D+01 0.060544 0.139408 Vib (V=0) 76 0.114827D+01 0.060045 0.138258 Vib (V=0) 77 0.114471D+01 0.058696 0.135153 Vib (V=0) 78 0.114372D+01 0.058319 0.134285 Vib (V=0) 79 0.114051D+01 0.057100 0.131478 Vib (V=0) 80 0.113875D+01 0.056427 0.129927 Vib (V=0) 81 0.113398D+01 0.054605 0.125732 Vib (V=0) 82 0.113122D+01 0.053547 0.123297 Vib (V=0) 83 0.113077D+01 0.053375 0.122900 Vib (V=0) 84 0.112974D+01 0.052979 0.121988 Vib (V=0) 85 0.112875D+01 0.052596 0.121107 Vib (V=0) 86 0.112461D+01 0.051003 0.117439 Vib (V=0) 87 0.111789D+01 0.048397 0.111439 Vib (V=0) 88 0.111588D+01 0.047617 0.109642 Vib (V=0) 89 0.111318D+01 0.046566 0.107221 Vib (V=0) 90 0.111174D+01 0.046004 0.105929 Vib (V=0) 91 0.111143D+01 0.045884 0.105651 Vib (V=0) 92 0.111098D+01 0.045707 0.105243 Vib (V=0) 93 0.110954D+01 0.045145 0.103949 Vib (V=0) 94 0.110646D+01 0.043937 0.101169 Vib (V=0) 95 0.110580D+01 0.043675 0.100565 Vib (V=0) 96 0.110505D+01 0.043382 0.099892 Vib (V=0) 97 0.110013D+01 0.041443 0.095426 Vib (V=0) 98 0.109548D+01 0.039604 0.091191 Vib (V=0) 99 0.109051D+01 0.037631 0.086649 Vib (V=0) 100 0.108893D+01 0.036998 0.085192 Vib (V=0) 101 0.108869D+01 0.036906 0.084980 Vib (V=0) 102 0.108789D+01 0.036584 0.084237 Vib (V=0) 103 0.108769D+01 0.036505 0.084055 Vib (V=0) 104 0.108707D+01 0.036258 0.083486 Vib (V=0) 105 0.108571D+01 0.035713 0.082233 Vib (V=0) 106 0.108458D+01 0.035260 0.081188 Vib (V=0) 107 0.107966D+01 0.033287 0.076646 Vib (V=0) 108 0.107812D+01 0.032668 0.075221 Vib (V=0) 109 0.107776D+01 0.032521 0.074883 Vib (V=0) 110 0.107683D+01 0.032146 0.074020 Vib (V=0) 111 0.107595D+01 0.031793 0.073207 Vib (V=0) 112 0.107497D+01 0.031396 0.072291 Vib (V=0) 113 0.107465D+01 0.031269 0.071999 Vib (V=0) 114 0.107328D+01 0.030714 0.070721 Vib (V=0) 115 0.107213D+01 0.030249 0.069651 Vib (V=0) 116 0.107116D+01 0.029854 0.068741 Vib (V=0) 117 0.106493D+01 0.027322 0.062912 Vib (V=0) 118 0.106440D+01 0.027105 0.062411 Vib (V=0) 119 0.106339D+01 0.026691 0.061459 Vib (V=0) 120 0.106198D+01 0.026117 0.060137 Vib (V=0) 121 0.106154D+01 0.025936 0.059720 Vib (V=0) 122 0.106145D+01 0.025900 0.059638 Vib (V=0) 123 0.106124D+01 0.025813 0.059436 Vib (V=0) 124 0.106084D+01 0.025650 0.059061 Vib (V=0) 125 0.105893D+01 0.024867 0.057258 Vib (V=0) 126 0.105853D+01 0.024702 0.056879 Vib (V=0) 127 0.105822D+01 0.024577 0.056590 Vib (V=0) 128 0.105793D+01 0.024457 0.056315 Vib (V=0) 129 0.105766D+01 0.024344 0.056055 Vib (V=0) 130 0.105757D+01 0.024311 0.055978 Vib (V=0) 131 0.105625D+01 0.023766 0.054723 Vib (V=0) 132 0.105569D+01 0.023537 0.054195 Vib (V=0) 133 0.105551D+01 0.023463 0.054025 Vib (V=0) 134 0.105410D+01 0.022881 0.052686 Vib (V=0) 135 0.105284D+01 0.022363 0.051494 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.271677D+10 9.434053 21.722710 Rotational 0.547333D+09 8.738252 20.120568 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000034 -0.000000927 0.000000255 2 6 -0.000000890 -0.000000804 0.000003175 3 6 -0.000001459 -0.000000688 0.000004712 4 6 -0.000002465 0.000002628 0.000004888 5 6 -0.000002093 0.000004168 0.000005767 6 6 -0.000002268 0.000007029 0.000007112 7 6 -0.000002016 0.000007285 0.000006031 8 6 -0.000002003 0.000009504 0.000003759 9 6 -0.000000852 0.000011078 0.000002720 10 6 0.000000227 0.000013297 0.000000762 11 6 0.000000475 0.000012305 -0.000001556 12 6 0.000001635 0.000010196 -0.000003913 13 6 0.000002325 0.000010833 -0.000004791 14 6 0.000002880 0.000009032 -0.000006998 15 6 0.000002940 0.000006395 -0.000008064 16 6 0.000003034 0.000003413 -0.000006456 17 6 0.000002773 0.000002983 -0.000006592 18 6 0.000002127 0.000000543 -0.000005229 19 6 0.000001891 -0.000002053 -0.000004161 20 6 0.000000690 -0.000001290 -0.000000688 21 6 -0.000000392 -0.000003087 0.000000423 22 6 -0.000001544 -0.000001655 0.000003099 23 6 -0.000000479 -0.000002338 0.000003735 24 6 0.000001223 0.000002375 0.000003677 25 6 -0.000003401 0.000002335 0.000006600 26 6 -0.000003416 0.000004935 0.000006211 27 6 0.000000650 0.000004835 0.000003491 28 6 -0.000002302 0.000007156 0.000004129 29 6 -0.000000856 0.000009906 0.000002662 30 6 -0.000000625 0.000010360 0.000000055 31 6 0.000001011 0.000010381 -0.000001608 32 6 0.000001909 0.000008176 -0.000003893 33 6 0.000001550 0.000008970 -0.000005355 34 6 0.000002127 0.000006569 -0.000006696 35 6 0.000003180 0.000004715 -0.000008625 36 6 0.000003131 0.000001670 -0.000006387 37 6 0.000002190 0.000001164 -0.000007113 38 6 0.000001360 -0.000001228 -0.000005244 39 6 0.000002029 -0.000004417 -0.000004705 40 6 0.000000629 -0.000002391 -0.000000995 41 6 0.000000853 -0.000003989 -0.000000530 42 6 -0.000000520 -0.000005026 0.000003625 43 6 0.000001224 -0.000003259 0.000001075 44 6 -0.000005579 -0.000004013 0.000004403 45 6 -0.000003190 -0.000001650 0.000003389 46 6 -0.000006551 0.000003110 0.000005999 47 6 0.000003948 -0.000001189 0.000001415 48 6 0.000002044 0.000008845 0.000005961 49 6 0.000001463 0.000007220 0.000001689 50 6 0.000000211 0.000009440 0.000000310 51 6 0.000000707 0.000007597 -0.000001561 52 6 0.000001248 0.000007148 -0.000004393 53 6 0.000002270 0.000006981 -0.000004928 54 6 0.000003050 0.000005542 -0.000007572 55 6 0.000002417 0.000002943 -0.000007746 56 6 0.000002073 -0.000000179 -0.000008118 57 6 0.000003324 -0.000000084 -0.000006896 58 6 0.000002253 -0.000003249 -0.000006157 59 6 0.000001251 -0.000005168 -0.000004687 60 6 -0.000000701 -0.000005705 -0.000001679 61 6 0.000000644 -0.000012115 0.000000886 62 6 -0.000000646 -0.000002802 0.000001716 63 6 -0.000001948 -0.000004436 0.000000765 64 6 -0.000001012 -0.000000468 0.000000450 65 6 -0.000003879 0.000009426 0.000027547 66 6 0.000003091 0.000007143 0.000003021 67 6 -0.000010434 0.000000216 0.000003162 68 6 -0.000000772 0.000006107 0.000005630 69 6 0.000000396 0.000006034 0.000001300 70 6 0.000000953 0.000004738 -0.000000937 71 6 0.000000169 0.000005133 -0.000001735 72 6 0.000002414 0.000005560 -0.000004791 73 6 0.000002312 0.000006111 -0.000006526 74 6 0.000003066 0.000002565 -0.000006426 75 6 0.000003561 0.000001140 -0.000007960 76 6 0.000003922 -0.000001967 -0.000008532 77 6 0.000003114 -0.000003358 -0.000009346 78 6 0.000002168 -0.000003873 -0.000004486 79 6 0.000002507 -0.000006869 -0.000005042 80 6 0.000001676 -0.000007513 -0.000002006 81 6 -0.000000105 -0.000008125 -0.000001241 82 6 -0.000002454 -0.000008606 0.000002726 83 6 -0.000001765 -0.000007874 0.000002627 84 6 -0.000003350 -0.000004933 0.000003786 85 6 -0.000003770 -0.000002688 0.000008737 86 6 0.000003403 -0.000001454 0.000001326 87 6 -0.000004339 0.000000466 0.000004244 88 6 -0.000000123 0.000002288 0.000003194 89 6 -0.000003693 0.000003287 0.000001013 90 6 0.000000748 0.000004431 -0.000000797 91 6 0.000000818 0.000005451 -0.000002744 92 6 0.000002388 0.000001482 -0.000004550 93 6 0.000001765 0.000003502 -0.000005948 94 6 0.000002651 0.000001343 -0.000007698 95 6 0.000003184 -0.000000990 -0.000009932 96 6 0.000003135 -0.000004032 -0.000007017 97 6 0.000002510 -0.000004129 -0.000007785 98 6 0.000002180 -0.000006877 -0.000006413 99 6 0.000001929 -0.000009969 -0.000005535 100 6 0.000000813 -0.000007852 -0.000001823 101 6 0.000000809 -0.000010303 -0.000000998 102 6 -0.000000035 -0.000009192 0.000001702 103 6 -0.000001453 -0.000010580 0.000003895 104 6 -0.000002212 -0.000006547 0.000002917 105 6 -0.000000843 -0.000005407 0.000006108 106 6 -0.000000545 -0.000002030 0.000004447 107 6 -0.000002442 -0.000000889 0.000005843 108 6 -0.000000978 -0.000000470 0.000000782 109 6 -0.000001277 0.000001943 0.000001119 110 6 0.000001063 0.000003263 -0.000001141 111 6 0.000000195 0.000003624 -0.000003287 112 6 0.000001966 -0.000000221 -0.000005128 113 6 0.000002677 0.000001455 -0.000006488 114 6 0.000003677 -0.000000823 -0.000008038 115 6 0.000002952 -0.000003037 -0.000010068 116 6 0.000002977 -0.000006078 -0.000007544 117 6 0.000003580 -0.000006396 -0.000008283 118 6 0.000003009 -0.000008809 -0.000006338 119 6 0.000001701 -0.000011643 -0.000005655 120 6 0.000000578 -0.000010233 -0.000002010 121 6 0.000000306 -0.000012422 -0.000001407 122 6 -0.000000373 -0.000011556 0.000001269 123 6 -0.000001615 -0.000006968 0.000005539 124 6 -0.000001794 -0.000004128 0.000004131 125 6 -0.000000630 0.000000583 0.000001310 126 6 0.000000604 0.000001144 -0.000001371 127 6 0.000002657 -0.000000017 -0.000007117 128 6 0.000003242 -0.000002602 -0.000008222 129 6 0.000003235 -0.000008236 -0.000008668 130 6 0.000002522 -0.000010546 -0.000006820 131 1 -0.000001017 -0.000012245 0.000001970 132 1 0.000000736 -0.000013806 -0.000002536 133 1 -0.000002011 -0.000009001 0.000004808 134 1 -0.000002077 -0.000004176 0.000004607 135 1 -0.000001093 -0.000000228 0.000002424 136 1 0.000000737 0.000001095 -0.000002231 137 1 0.000002293 0.000000133 -0.000006493 138 1 0.000003394 -0.000003842 -0.000009176 139 1 0.000003412 -0.000008227 -0.000009571 140 1 0.000002296 -0.000011968 -0.000006540 141 1 0.000000283 -0.000001103 -0.000000507 142 1 -0.000001463 0.000000475 0.000004001 143 1 -0.000002413 0.000003700 0.000006890 144 1 -0.000002447 0.000008520 0.000006743 145 1 -0.000001477 0.000012257 0.000004444 146 1 0.000000299 0.000013701 -0.000000195 147 1 0.000001917 0.000012808 -0.000004508 148 1 0.000002990 0.000008898 -0.000007183 149 1 0.000002981 0.000004556 -0.000007538 150 1 0.000001866 0.000000669 -0.000004567 151 6 0.000009498 -0.000006587 0.000013594 152 6 -0.000012900 0.000000373 0.000023999 153 6 -0.000001596 0.000001461 0.000014151 154 6 -0.000005691 -0.000001389 0.000016364 155 6 -0.000003324 -0.000004471 0.000010607 156 6 -0.000004734 -0.000008025 0.000009887 157 1 -0.000004976 0.000002902 0.000013022 158 1 -0.000005495 -0.000001414 0.000014051 159 1 -0.000004992 -0.000005669 0.000013105 160 1 -0.000004350 -0.000006481 0.000011402 161 6 -0.000022809 -0.000001505 -0.000007370 162 6 -0.000003360 0.000000281 0.000010410 163 1 -0.000004289 -0.000001695 0.000017741 164 1 -0.000003008 -0.000003749 0.000003535 165 1 -0.000003957 0.000006342 0.000011947 166 1 -0.000000690 0.000000367 0.000007578 ------------------------------------------------------------------- Cartesian Forces: Max 0.000027547 RMS 0.000005628 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000020440 RMS 0.000000907 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.01360 0.00219 0.00338 0.00491 0.00705 Eigenvalues --- 0.00920 0.01111 0.01123 0.01166 0.01179 Eigenvalues --- 0.01203 0.01258 0.01327 0.01410 0.01438 Eigenvalues --- 0.01440 0.01481 0.01503 0.01508 0.01512 Eigenvalues --- 0.01513 0.01515 0.01537 0.01556 0.01564 Eigenvalues --- 0.01592 0.01599 0.01605 0.01607 0.01611 Eigenvalues --- 0.01613 0.01625 0.01636 0.01690 0.01706 Eigenvalues --- 0.01731 0.01743 0.01754 0.01769 0.01772 Eigenvalues --- 0.01785 0.01794 0.01796 0.01815 0.01844 Eigenvalues --- 0.01852 0.01858 0.01873 0.01881 0.01890 Eigenvalues --- 0.01903 0.01922 0.01924 0.01940 0.01943 Eigenvalues --- 0.01945 0.01960 0.01969 0.01974 0.01976 Eigenvalues --- 0.01978 0.01983 0.01993 0.01999 0.02015 Eigenvalues --- 0.02027 0.02033 0.02044 0.02054 0.02059 Eigenvalues --- 0.02062 0.02075 0.02094 0.02101 0.02105 Eigenvalues --- 0.02118 0.02125 0.02137 0.02154 0.02175 Eigenvalues --- 0.02184 0.02198 0.02211 0.02223 0.02225 Eigenvalues --- 0.02235 0.02243 0.02246 0.02249 0.02255 Eigenvalues --- 0.02259 0.02261 0.02268 0.02269 0.02274 Eigenvalues --- 0.02278 0.02283 0.02298 0.02308 0.02311 Eigenvalues --- 0.02316 0.02327 0.02327 0.02338 0.02349 Eigenvalues --- 0.02366 0.02375 0.02398 0.02407 0.02435 Eigenvalues --- 0.02450 0.02478 0.02480 0.02486 0.02494 Eigenvalues --- 0.02496 0.02512 0.02515 0.02521 0.02524 Eigenvalues --- 0.02527 0.02535 0.02543 0.02545 0.02552 Eigenvalues --- 0.02604 0.02612 0.02648 0.02655 0.02663 Eigenvalues --- 0.02681 0.02704 0.02715 0.02752 0.02793 Eigenvalues --- 0.02797 0.02803 0.02845 0.02852 0.02887 Eigenvalues --- 0.02921 0.02940 0.02973 0.02985 0.03037 Eigenvalues --- 0.03066 0.03122 0.03192 0.03201 0.03320 Eigenvalues --- 0.03416 0.03569 0.03706 0.03727 0.04194 Eigenvalues --- 0.05024 0.05076 0.06355 0.06558 0.06781 Eigenvalues --- 0.07892 0.08389 0.08975 0.09072 0.10059 Eigenvalues --- 0.10930 0.11212 0.11302 0.11605 0.11622 Eigenvalues --- 0.11631 0.11634 0.11745 0.11910 0.11912 Eigenvalues --- 0.11956 0.11959 0.12001 0.12246 0.12258 Eigenvalues --- 0.12362 0.12425 0.12465 0.12525 0.12608 Eigenvalues --- 0.12613 0.12645 0.12649 0.12751 0.12765 Eigenvalues --- 0.12772 0.12778 0.12824 0.12967 0.13449 Eigenvalues --- 0.13607 0.13652 0.13720 0.13735 0.13791 Eigenvalues --- 0.13867 0.14104 0.14240 0.14301 0.14319 Eigenvalues --- 0.14395 0.14565 0.14696 0.14736 0.14791 Eigenvalues --- 0.14831 0.14867 0.14991 0.15052 0.15230 Eigenvalues --- 0.15388 0.15580 0.15726 0.15827 0.15886 Eigenvalues --- 0.15934 0.15950 0.16024 0.16263 0.16422 Eigenvalues --- 0.16496 0.16562 0.16753 0.16813 0.16962 Eigenvalues --- 0.17000 0.17014 0.17062 0.17152 0.17216 Eigenvalues --- 0.17323 0.17327 0.17376 0.17473 0.17551 Eigenvalues --- 0.17656 0.17711 0.17726 0.17779 0.17921 Eigenvalues --- 0.18122 0.18299 0.18511 0.18534 0.18573 Eigenvalues --- 0.18649 0.18660 0.18704 0.18732 0.18781 Eigenvalues --- 0.18896 0.18911 0.18948 0.18970 0.19014 Eigenvalues --- 0.19062 0.19094 0.19144 0.19240 0.19259 Eigenvalues --- 0.19277 0.19289 0.19382 0.19508 0.19573 Eigenvalues --- 0.19801 0.19941 0.20032 0.20057 0.20250 Eigenvalues --- 0.20425 0.20532 0.20621 0.20730 0.20797 Eigenvalues --- 0.20968 0.21197 0.21302 0.21408 0.21463 Eigenvalues --- 0.21543 0.21586 0.21770 0.21796 0.21823 Eigenvalues --- 0.21979 0.21987 0.22035 0.22103 0.22203 Eigenvalues --- 0.22334 0.22402 0.22509 0.22648 0.22679 Eigenvalues --- 0.22801 0.23301 0.23538 0.23556 0.23726 Eigenvalues --- 0.23770 0.24044 0.24126 0.24226 0.24434 Eigenvalues --- 0.24574 0.24601 0.24817 0.24975 0.25416 Eigenvalues --- 0.25545 0.25841 0.25883 0.26170 0.26400 Eigenvalues --- 0.26475 0.26535 0.26603 0.26769 0.26893 Eigenvalues --- 0.26958 0.27014 0.27062 0.27167 0.27217 Eigenvalues --- 0.27382 0.27462 0.27509 0.27733 0.27790 Eigenvalues --- 0.27888 0.27958 0.28156 0.28206 0.28304 Eigenvalues --- 0.28359 0.28426 0.28496 0.28583 0.28657 Eigenvalues --- 0.28707 0.28727 0.28943 0.29057 0.29084 Eigenvalues --- 0.29133 0.29227 0.29311 0.29409 0.29743 Eigenvalues --- 0.29807 0.30004 0.30310 0.30447 0.30745 Eigenvalues --- 0.30811 0.30885 0.30947 0.31056 0.31121 Eigenvalues --- 0.31178 0.31685 0.31760 0.32406 0.32507 Eigenvalues --- 0.32768 0.32937 0.32956 0.33068 0.33098 Eigenvalues --- 0.33206 0.33283 0.33307 0.33555 0.33665 Eigenvalues --- 0.33952 0.34180 0.34351 0.34465 0.34539 Eigenvalues --- 0.34715 0.34884 0.35125 0.35168 0.35228 Eigenvalues --- 0.35365 0.35738 0.35782 0.35952 0.35999 Eigenvalues --- 0.36017 0.36109 0.36155 0.36261 0.36317 Eigenvalues --- 0.36337 0.36398 0.36408 0.36426 0.36441 Eigenvalues --- 0.36454 0.36503 0.36523 0.36542 0.36546 Eigenvalues --- 0.36593 0.36661 0.36674 0.36682 0.36708 Eigenvalues --- 0.36718 0.36733 0.36752 0.36822 0.36859 Eigenvalues --- 0.36965 0.36988 0.37083 0.37246 0.37560 Eigenvalues --- 0.37595 0.37926 0.37976 0.38288 0.38344 Eigenvalues --- 0.38772 0.38802 0.39013 0.39127 0.39219 Eigenvalues --- 0.39255 0.39317 0.39386 0.39652 0.39851 Eigenvalues --- 0.39949 0.39983 0.40225 0.40296 0.40401 Eigenvalues --- 0.40537 0.40608 0.40878 0.40989 0.41089 Eigenvalues --- 0.41436 0.41459 0.41499 0.41597 0.41691 Eigenvalues --- 0.41709 0.41758 0.41834 0.41886 0.41962 Eigenvalues --- 0.42015 0.42057 0.42335 0.42445 0.42467 Eigenvalues --- 0.42555 0.42704 0.42750 0.43113 0.43508 Eigenvalues --- 0.43578 0.43582 0.43642 0.43656 0.43736 Eigenvalues --- 0.43925 0.44037 0.45314 0.46146 0.46886 Eigenvalues --- 0.48468 0.48541 0.48578 0.48634 0.49664 Eigenvalues --- 0.49716 0.49806 0.49907 0.49946 0.49991 Eigenvalues --- 0.50059 0.52235 Eigenvectors required to have negative eigenvalues: R112 R114 R113 D826 D801 1 0.57602 0.30814 0.24597 -0.17858 -0.16916 D798 D825 R116 A434 A432 1 -0.16893 -0.15085 0.14715 0.13557 0.13539 Angle between quadratic step and forces= 77.83 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00006216 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60572 0.00000 0.00000 0.00000 0.00000 2.60571 R2 2.70420 0.00000 0.00000 0.00000 0.00000 2.70420 R3 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R4 2.70437 0.00000 0.00000 0.00000 0.00000 2.70437 R5 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R6 2.75893 0.00000 0.00000 0.00000 0.00000 2.75893 R7 2.68268 0.00000 0.00000 0.00000 0.00000 2.68268 R8 2.70437 0.00000 0.00000 0.00000 0.00000 2.70437 R9 2.68291 0.00000 0.00000 0.00000 0.00000 2.68291 R10 2.60564 0.00000 0.00000 0.00000 0.00000 2.60564 R11 2.04948 0.00000 0.00000 0.00000 0.00000 2.04948 R12 2.70525 0.00000 0.00000 0.00000 0.00000 2.70525 R13 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R14 2.75908 0.00000 0.00000 0.00000 0.00000 2.75907 R15 2.68193 0.00000 0.00000 0.00000 0.00000 2.68193 R16 2.70276 0.00000 0.00000 0.00000 0.00000 2.70276 R17 2.68468 0.00000 0.00000 0.00000 0.00000 2.68468 R18 2.60652 0.00000 0.00000 0.00000 0.00000 2.60652 R19 2.04945 0.00000 0.00000 0.00000 0.00000 2.04945 R20 2.70360 0.00000 0.00000 0.00000 0.00000 2.70360 R21 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R22 2.75484 0.00000 0.00000 0.00000 0.00000 2.75484 R23 2.68611 0.00000 0.00000 0.00000 0.00000 2.68611 R24 2.70616 0.00000 0.00000 0.00000 0.00000 2.70616 R25 2.68465 0.00000 0.00000 0.00000 0.00000 2.68465 R26 2.60394 0.00000 0.00000 0.00000 0.00000 2.60394 R27 2.04936 0.00000 0.00000 0.00000 0.00000 2.04936 R28 2.70672 0.00000 0.00000 0.00000 0.00000 2.70673 R29 2.04939 0.00000 0.00000 0.00000 0.00000 2.04939 R30 2.75435 0.00000 0.00000 0.00000 0.00000 2.75435 R31 2.68434 0.00000 0.00000 0.00000 0.00000 2.68434 R32 2.70634 0.00000 0.00000 0.00000 0.00000 2.70634 R33 2.68449 0.00000 0.00000 0.00000 0.00000 2.68449 R34 2.60399 0.00000 0.00000 0.00000 0.00000 2.60399 R35 2.04938 0.00000 0.00000 0.00000 0.00000 2.04938 R36 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-2.51570 0.00000 0.00000 0.00003 0.00003 -2.51567 D825 1.34900 0.00000 0.00000 -0.00008 -0.00008 1.34892 D826 1.41182 0.00000 0.00000 -0.00006 -0.00006 1.41176 D827 1.67077 0.00000 0.00000 -0.00017 -0.00017 1.67060 D828 1.27547 0.00000 0.00000 -0.00015 -0.00015 1.27531 D829 -1.55185 0.00000 0.00000 -0.00011 -0.00011 -1.55196 D830 -1.94715 0.00000 0.00000 -0.00009 -0.00009 -1.94725 Item Value Threshold Converged? Maximum Force 0.000020 0.000450 YES RMS Force 0.000001 0.000300 YES Maximum Displacement 0.000964 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-3.422117D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3789 -DE/DX = 0.0 ! ! R2 R(1,20) 1.431 -DE/DX = 0.0 ! ! R3 R(1,141) 1.0845 -DE/DX = 0.0 ! ! R4 R(2,3) 1.4311 -DE/DX = 0.0 ! ! R5 R(2,142) 1.0845 -DE/DX = 0.0 ! ! R6 R(3,4) 1.46 -DE/DX = 0.0 ! ! R7 R(3,22) 1.4196 -DE/DX = 0.0 ! ! R8 R(4,5) 1.4311 -DE/DX = 0.0 ! ! R9 R(4,25) 1.4197 -DE/DX = 0.0 ! ! R10 R(5,6) 1.3788 -DE/DX = 0.0 ! ! R11 R(5,143) 1.0845 -DE/DX = 0.0 ! ! R12 R(6,7) 1.4316 -DE/DX = 0.0 ! ! R13 R(6,144) 1.0845 -DE/DX = 0.0 ! ! R14 R(7,8) 1.46 -DE/DX = 0.0 ! ! R15 R(7,26) 1.4192 -DE/DX = 0.0 ! ! R16 R(8,9) 1.4302 -DE/DX = 0.0 ! ! R17 R(8,29) 1.4207 -DE/DX = 0.0 ! ! R18 R(9,10) 1.3793 -DE/DX = 0.0 ! ! R19 R(9,145) 1.0845 -DE/DX = 0.0 ! ! R20 R(10,11) 1.4307 -DE/DX = 0.0 ! ! R21 R(10,146) 1.0845 -DE/DX = 0.0 ! ! R22 R(11,12) 1.4578 -DE/DX = 0.0 ! ! R23 R(11,30) 1.4214 -DE/DX = 0.0 ! ! R24 R(12,13) 1.432 -DE/DX = 0.0 ! ! R25 R(12,33) 1.4207 -DE/DX = 0.0 ! ! R26 R(13,14) 1.3779 -DE/DX = 0.0 ! ! R27 R(13,147) 1.0845 -DE/DX = 0.0 ! ! R28 R(14,15) 1.4323 -DE/DX = 0.0 ! ! R29 R(14,148) 1.0845 -DE/DX = 0.0 ! ! R30 R(15,16) 1.4575 -DE/DX = 0.0 ! ! R31 R(15,34) 1.4205 -DE/DX = 0.0 ! ! R32 R(16,17) 1.4321 -DE/DX = 0.0 ! ! R33 R(16,37) 1.4206 -DE/DX = 0.0 ! ! R34 R(17,18) 1.378 -DE/DX = 0.0 ! ! R35 R(17,149) 1.0845 -DE/DX = 0.0 ! ! R36 R(18,19) 1.4322 -DE/DX = 0.0 ! ! R37 R(18,150) 1.0845 -DE/DX = 0.0 ! ! R38 R(19,20) 1.4577 -DE/DX = 0.0 ! ! R39 R(19,38) 1.4203 -DE/DX = 0.0 ! ! R40 R(20,21) 1.4214 -DE/DX = 0.0 ! ! R41 R(21,22) 1.4405 -DE/DX = 0.0 ! ! R42 R(21,40) 1.4368 -DE/DX = 0.0 ! ! R43 R(22,23) 1.4392 -DE/DX = 0.0 ! ! R44 R(23,24) 1.4182 -DE/DX = 0.0 ! ! R45 R(23,42) 1.4258 -DE/DX = 0.0 ! ! R46 R(24,25) 1.4372 -DE/DX = 0.0 ! ! R47 R(24,45) 1.4301 -DE/DX = 0.0 ! ! R48 R(25,26) 1.441 -DE/DX = 0.0 ! ! R49 R(26,27) 1.4401 -DE/DX = 0.0 ! ! R50 R(27,28) 1.4239 -DE/DX = 0.0 ! ! R51 R(27,46) 1.4273 -DE/DX = 0.0 ! ! R52 R(28,29) 1.4375 -DE/DX = 0.0 ! ! R53 R(28,49) 1.4276 -DE/DX = 0.0 ! ! R54 R(29,30) 1.4417 -DE/DX = 0.0 ! ! R55 R(30,31) 1.4365 -DE/DX = 0.0 ! ! R56 R(31,32) 1.421 -DE/DX = 0.0 ! ! R57 R(31,50) 1.4302 -DE/DX = 0.0 ! ! R58 R(32,33) 1.437 -DE/DX = 0.0 ! ! R59 R(32,53) 1.4314 -DE/DX = 0.0 ! ! R60 R(33,34) 1.442 -DE/DX = 0.0 ! ! R61 R(34,35) 1.4376 -DE/DX = 0.0 ! ! R62 R(35,36) 1.4206 -DE/DX = 0.0 ! ! R63 R(35,54) 1.4316 -DE/DX = 0.0 ! ! R64 R(36,37) 1.4374 -DE/DX = 0.0 ! ! R65 R(36,57) 1.4313 -DE/DX = 0.0 ! ! R66 R(37,38) 1.4422 -DE/DX = 0.0 ! ! R67 R(38,39) 1.4376 -DE/DX = 0.0 ! ! R68 R(39,40) 1.4205 -DE/DX = 0.0 ! ! R69 R(39,58) 1.4307 -DE/DX = 0.0 ! ! R70 R(40,41) 1.4321 -DE/DX = 0.0 ! ! R71 R(41,42) 1.4391 -DE/DX = 0.0 ! ! R72 R(41,60) 1.4176 -DE/DX = 0.0 ! ! R73 R(42,43) 1.4288 -DE/DX = 0.0 ! ! R74 R(43,44) 1.4227 -DE/DX = 0.0 ! ! R75 R(43,62) 1.4354 -DE/DX = 0.0 ! ! R76 R(44,45) 1.4096 -DE/DX = 0.0 ! ! R77 R(44,65) 1.4884 -DE/DX = 0.0 ! ! R78 R(44,163) 2.6161 -DE/DX = 0.0 ! ! R79 R(45,46) 1.4501 -DE/DX = 0.0 ! ! R80 R(45,163) 2.691 -DE/DX = 0.0 ! ! R81 R(46,47) 1.4209 -DE/DX = 0.0 ! ! R82 R(47,48) 1.4331 -DE/DX = 0.0 ! ! R83 R(47,66) 1.4276 -DE/DX = 0.0 ! ! R84 R(47,166) 2.7562 -DE/DX = 0.0 ! ! R85 R(48,49) 1.4228 -DE/DX = 0.0 ! ! R86 R(48,69) 1.4282 -DE/DX = 0.0 ! ! R87 R(49,50) 1.4395 -DE/DX = 0.0 ! ! R88 R(50,51) 1.4201 -DE/DX = 0.0 ! ! R89 R(51,52) 1.439 -DE/DX = 0.0 ! ! R90 R(51,70) 1.4321 -DE/DX = 0.0 ! ! R91 R(52,53) 1.4209 -DE/DX = 0.0 ! ! R92 R(52,73) 1.4341 -DE/DX = 0.0 ! ! R93 R(53,54) 1.4408 -DE/DX = 0.0 ! ! R94 R(54,55) 1.4214 -DE/DX = 0.0 ! ! R95 R(55,56) 1.4397 -DE/DX = 0.0 ! ! R96 R(55,74) 1.4348 -DE/DX = 0.0 ! ! R97 R(56,57) 1.4209 -DE/DX = 0.0 ! ! R98 R(56,77) 1.4344 -DE/DX = 0.0 ! ! R99 R(57,58) 1.4408 -DE/DX = 0.0 ! ! R100 R(58,59) 1.4205 -DE/DX = 0.0 ! ! R101 R(59,60) 1.4377 -DE/DX = 0.0 ! ! R102 R(59,78) 1.4334 -DE/DX = 0.0 ! ! R103 R(60,61) 1.4355 -DE/DX = 0.0 ! ! R104 R(61,62) 1.4208 -DE/DX = 0.0 ! ! R105 R(61,80) 1.4355 -DE/DX = 0.0 ! ! R106 R(62,63) 1.4355 -DE/DX = 0.0 ! ! R107 R(63,64) 1.4227 -DE/DX = 0.0 ! ! R108 R(63,82) 1.4285 -DE/DX = 0.0 ! ! R109 R(64,65) 1.4842 -DE/DX = 0.0 ! ! R110 R(64,85) 1.4077 -DE/DX = 0.0 ! ! R111 R(65,66) 1.4944 -DE/DX = 0.0 ! ! R112 R(65,161) 1.9011 -DE/DX = 0.0 ! ! R113 R(65,163) 2.3013 -DE/DX = 0.0 ! ! R114 R(65,164) 2.3551 -DE/DX = 0.0 ! ! R115 R(66,67) 1.4243 -DE/DX = 0.0 ! ! R116 R(66,166) 2.7537 -DE/DX = 0.0 ! ! R117 R(67,68) 1.4346 -DE/DX = 0.0 ! ! R118 R(67,86) 1.4219 -DE/DX = 0.0 ! ! R119 R(68,69) 1.428 -DE/DX = 0.0 ! ! R120 R(68,89) 1.4221 -DE/DX = 0.0 ! ! R121 R(69,70) 1.4268 -DE/DX = 0.0 ! ! R122 R(70,71) 1.4313 -DE/DX = 0.0 ! ! R123 R(71,72) 1.4395 -DE/DX = 0.0 ! ! R124 R(71,90) 1.4203 -DE/DX = 0.0 ! ! R125 R(72,73) 1.4339 -DE/DX = 0.0 ! ! R126 R(72,93) 1.4206 -DE/DX = 0.0 ! ! R127 R(73,74) 1.4258 -DE/DX = 0.0 ! ! R128 R(74,75) 1.4345 -DE/DX = 0.0 ! ! R129 R(75,76) 1.4397 -DE/DX = 0.0 ! ! R130 R(75,94) 1.4216 -DE/DX = 0.0 ! ! R131 R(76,77) 1.4343 -DE/DX = 0.0 ! ! R132 R(76,97) 1.4209 -DE/DX = 0.0 ! ! R133 R(77,78) 1.4243 -DE/DX = 0.0 ! ! R134 R(78,79) 1.4333 -DE/DX = 0.0 ! ! R135 R(79,80) 1.4376 -DE/DX = 0.0 ! ! R136 R(79,98) 1.4206 -DE/DX = 0.0 ! ! R137 R(80,81) 1.4175 -DE/DX = 0.0 ! ! R138 R(81,82) 1.4389 -DE/DX = 0.0 ! ! R139 R(81,100) 1.4324 -DE/DX = 0.0 ! ! R140 R(82,83) 1.4258 -DE/DX = 0.0 ! ! R141 R(83,84) 1.4175 -DE/DX = 0.0 ! ! R142 R(83,102) 1.4392 -DE/DX = 0.0 ! ! R143 R(84,85) 1.4301 -DE/DX = 0.0 ! ! R144 R(84,105) 1.4366 -DE/DX = 0.0 ! ! R145 R(85,86) 1.4493 -DE/DX = 0.0 ! ! R146 R(86,87) 1.429 -DE/DX = 0.0 ! ! R147 R(87,88) 1.423 -DE/DX = 0.0 ! ! R148 R(87,106) 1.4402 -DE/DX = 0.0 ! ! R149 R(88,89) 1.4291 -DE/DX = 0.0 ! ! R150 R(88,109) 1.4375 -DE/DX = 0.0 ! ! R151 R(89,90) 1.4389 -DE/DX = 0.0 ! ! R152 R(90,91) 1.4308 -DE/DX = 0.0 ! ! R153 R(91,92) 1.4206 -DE/DX = 0.0 ! ! R154 R(91,110) 1.4362 -DE/DX = 0.0 ! ! R155 R(92,93) 1.432 -DE/DX = 0.0 ! ! R156 R(92,113) 1.4367 -DE/DX = 0.0 ! ! R157 R(93,94) 1.4402 -DE/DX = 0.0 ! ! R158 R(94,95) 1.4318 -DE/DX = 0.0 ! ! R159 R(95,96) 1.4205 -DE/DX = 0.0 ! ! R160 R(95,114) 1.4375 -DE/DX = 0.0 ! ! R161 R(96,97) 1.4316 -DE/DX = 0.0 ! ! R162 R(96,117) 1.4372 -DE/DX = 0.0 ! ! R163 R(97,98) 1.4405 -DE/DX = 0.0 ! ! R164 R(98,99) 1.4309 -DE/DX = 0.0 ! ! R165 R(99,100) 1.4204 -DE/DX = 0.0 ! ! R166 R(99,118) 1.4376 -DE/DX = 0.0 ! ! R167 R(100,101) 1.4368 -DE/DX = 0.0 ! ! R168 R(101,102) 1.4403 -DE/DX = 0.0 ! ! R169 R(101,120) 1.4216 -DE/DX = 0.0 ! ! R170 R(102,103) 1.4195 -DE/DX = 0.0 ! ! R171 R(103,104) 1.4599 -DE/DX = 0.0 ! ! R172 R(103,122) 1.4312 -DE/DX = 0.0 ! ! R173 R(104,105) 1.4193 -DE/DX = 0.0 ! ! R174 R(104,123) 1.4315 -DE/DX = 0.0 ! ! R175 R(105,106) 1.4413 -DE/DX = 0.0 ! ! R176 R(106,107) 1.4193 -DE/DX = 0.0 ! ! R177 R(107,108) 1.4592 -DE/DX = 0.0 ! ! R178 R(107,124) 1.4322 -DE/DX = 0.0 ! ! R179 R(108,109) 1.4206 -DE/DX = 0.0 ! ! R180 R(108,125) 1.431 -DE/DX = 0.0 ! ! R181 R(109,110) 1.442 -DE/DX = 0.0 ! ! R182 R(110,111) 1.4214 -DE/DX = 0.0 ! ! R183 R(111,112) 1.4573 -DE/DX = 0.0 ! ! R184 R(111,126) 1.4312 -DE/DX = 0.0 ! ! R185 R(112,113) 1.4208 -DE/DX = 0.0 ! ! R186 R(112,127) 1.4324 -DE/DX = 0.0 ! ! R187 R(113,114) 1.4422 -DE/DX = 0.0 ! ! R188 R(114,115) 1.4205 -DE/DX = 0.0 ! ! R189 R(115,116) 1.4571 -DE/DX = 0.0 ! ! R190 R(115,128) 1.4326 -DE/DX = 0.0 ! ! R191 R(116,117) 1.4206 -DE/DX = 0.0 ! ! R192 R(116,129) 1.4323 -DE/DX = 0.0 ! ! R193 R(117,118) 1.4423 -DE/DX = 0.0 ! ! R194 R(118,119) 1.4203 -DE/DX = 0.0 ! ! R195 R(119,120) 1.4573 -DE/DX = 0.0 ! ! R196 R(119,130) 1.4324 -DE/DX = 0.0 ! ! R197 R(120,121) 1.4311 -DE/DX = 0.0 ! ! R198 R(121,122) 1.3789 -DE/DX = 0.0 ! ! R199 R(121,132) 1.0845 -DE/DX = 0.0 ! ! R200 R(122,131) 1.0846 -DE/DX = 0.0 ! ! R201 R(123,124) 1.3784 -DE/DX = 0.0 ! ! R202 R(123,133) 1.0846 -DE/DX = 0.0 ! ! R203 R(124,134) 1.0845 -DE/DX = 0.0 ! ! R204 R(125,126) 1.3789 -DE/DX = 0.0 ! ! R205 R(125,135) 1.0845 -DE/DX = 0.0 ! ! R206 R(126,136) 1.0845 -DE/DX = 0.0 ! ! R207 R(127,128) 1.3778 -DE/DX = 0.0 ! ! R208 R(127,137) 1.0845 -DE/DX = 0.0 ! ! R209 R(128,138) 1.0845 -DE/DX = 0.0 ! ! R210 R(129,130) 1.3778 -DE/DX = 0.0 ! ! R211 R(129,139) 1.0845 -DE/DX = 0.0 ! ! R212 R(130,140) 1.0845 -DE/DX = 0.0 ! ! R213 R(151,152) 1.4591 -DE/DX = 0.0 ! ! R214 R(151,156) 1.4194 -DE/DX = 0.0 ! ! R215 R(151,161) 1.4305 -DE/DX = 0.0 ! ! R216 R(152,153) 1.4451 -DE/DX = 0.0 ! ! R217 R(152,162) 1.3751 -DE/DX = 0.0 ! ! R218 R(153,154) 1.3669 -DE/DX = 0.0 ! ! R219 R(153,157) 1.087 -DE/DX = 0.0 ! ! R220 R(154,155) 1.4237 -DE/DX = 0.0 ! ! R221 R(154,158) 1.0866 -DE/DX = 0.0 ! ! R222 R(155,156) 1.3765 -DE/DX = 0.0 ! ! R223 R(155,159) 1.0861 -DE/DX = 0.0 ! ! R224 R(156,160) 1.087 -DE/DX = 0.0 ! ! R225 R(161,163) 1.0872 -DE/DX = 0.0 ! ! R226 R(161,164) 1.0889 -DE/DX = 0.0 ! ! R227 R(162,165) 1.0862 -DE/DX = 0.0 ! ! R228 R(162,166) 1.0804 -DE/DX = 0.0 ! ! A1 A(2,1,20) 120.5689 -DE/DX = 0.0 ! ! A2 A(2,1,141) 118.8912 -DE/DX = 0.0 ! ! A3 A(20,1,141) 119.9057 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.5715 -DE/DX = 0.0 ! ! A5 A(1,2,142) 118.9004 -DE/DX = 0.0 ! ! A6 A(3,2,142) 119.9025 -DE/DX = 0.0 ! ! A7 A(2,3,4) 121.9454 -DE/DX = 0.0 ! ! A8 A(2,3,22) 116.6796 -DE/DX = 0.0 ! ! A9 A(4,3,22) 117.9141 -DE/DX = 0.0 ! ! A10 A(3,4,5) 121.9512 -DE/DX = 0.0 ! ! A11 A(3,4,25) 117.9957 -DE/DX = 0.0 ! ! A12 A(5,4,25) 116.5748 -DE/DX = 0.0 ! ! A13 A(4,5,6) 120.4925 -DE/DX = 0.0 ! ! A14 A(4,5,143) 119.9517 -DE/DX = 0.0 ! ! A15 A(6,5,143) 118.9076 -DE/DX = 0.0 ! ! A16 A(5,6,7) 120.5624 -DE/DX = 0.0 ! ! A17 A(5,6,144) 118.882 -DE/DX = 0.0 ! ! A18 A(7,6,144) 119.8948 -DE/DX = 0.0 ! ! A19 A(6,7,8) 121.7853 -DE/DX = 0.0 ! ! A20 A(6,7,26) 116.6395 -DE/DX = 0.0 ! ! A21 A(8,7,26) 118.0703 -DE/DX = 0.0 ! ! A22 A(7,8,9) 121.9435 -DE/DX = 0.0 ! ! A23 A(7,8,29) 117.8307 -DE/DX = 0.0 ! ! A24 A(9,8,29) 116.7513 -DE/DX = 0.0 ! ! A25 A(8,9,10) 120.6325 -DE/DX = 0.0 ! ! A26 A(8,9,145) 119.8963 -DE/DX = 0.0 ! ! A27 A(10,9,145) 118.8447 -DE/DX = 0.0 ! ! A28 A(9,10,11) 120.5565 -DE/DX = 0.0 ! ! A29 A(9,10,146) 118.9068 -DE/DX = 0.0 ! ! A30 A(11,10,146) 119.913 -DE/DX = 0.0 ! ! A31 A(10,11,12) 122.0959 -DE/DX = 0.0 ! ! A32 A(10,11,30) 116.6673 -DE/DX = 0.0 ! ! A33 A(12,11,30) 117.9773 -DE/DX = 0.0 ! ! A34 A(11,12,13) 121.9349 -DE/DX = 0.0 ! ! A35 A(11,12,33) 118.0643 -DE/DX = 0.0 ! ! A36 A(13,12,33) 116.6392 -DE/DX = 0.0 ! ! A37 A(12,13,14) 120.5234 -DE/DX = 0.0 ! ! A38 A(12,13,147) 119.9217 -DE/DX = 0.0 ! ! A39 A(14,13,147) 118.9272 -DE/DX = 0.0 ! ! A40 A(13,14,15) 120.5176 -DE/DX = 0.0 ! ! A41 A(13,14,148) 118.9525 -DE/DX = 0.0 ! ! A42 A(15,14,148) 119.8962 -DE/DX = 0.0 ! ! A43 A(14,15,16) 121.8976 -DE/DX = 0.0 ! ! A44 A(14,15,34) 116.6531 -DE/DX = 0.0 ! ! A45 A(16,15,34) 117.9811 -DE/DX = 0.0 ! ! A46 A(15,16,17) 121.9433 -DE/DX = 0.0 ! ! A47 A(15,16,37) 117.9438 -DE/DX = 0.0 ! ! A48 A(17,16,37) 116.6636 -DE/DX = 0.0 ! ! A49 A(16,17,18) 120.5333 -DE/DX = 0.0 ! ! A50 A(16,17,149) 119.9024 -DE/DX = 0.0 ! ! A51 A(18,17,149) 118.9455 -DE/DX = 0.0 ! ! A52 A(17,18,19) 120.541 -DE/DX = 0.0 ! ! A53 A(17,18,150) 118.9295 -DE/DX = 0.0 ! ! A54 A(19,18,150) 119.9082 -DE/DX = 0.0 ! ! A55 A(18,19,20) 121.9678 -DE/DX = 0.0 ! ! A56 A(18,19,38) 116.6617 -DE/DX = 0.0 ! ! A57 A(20,19,38) 118.044 -DE/DX = 0.0 ! ! A58 A(1,20,19) 122.0124 -DE/DX = 0.0 ! ! A59 A(1,20,21) 116.6544 -DE/DX = 0.0 ! ! A60 A(19,20,21) 118.0239 -DE/DX = 0.0 ! ! A61 A(20,21,22) 119.3775 -DE/DX = 0.0 ! ! A62 A(20,21,40) 119.857 -DE/DX = 0.0 ! ! A63 A(22,21,40) 118.1006 -DE/DX = 0.0 ! ! A64 A(3,22,21) 119.3902 -DE/DX = 0.0 ! ! A65 A(3,22,23) 119.7342 -DE/DX = 0.0 ! ! A66 A(21,22,23) 118.1569 -DE/DX = 0.0 ! ! A67 A(22,23,24) 118.5687 -DE/DX = 0.0 ! ! A68 A(22,23,42) 120.2757 -DE/DX = 0.0 ! ! A69 A(24,23,42) 118.2791 -DE/DX = 0.0 ! ! A70 A(23,24,25) 118.4447 -DE/DX = 0.0 ! ! A71 A(23,24,45) 119.0216 -DE/DX = 0.0 ! ! A72 A(25,24,45) 120.0143 -DE/DX = 0.0 ! ! A73 A(4,25,24) 119.7658 -DE/DX = 0.0 ! ! A74 A(4,25,26) 119.4796 -DE/DX = 0.0 ! ! A75 A(24,25,26) 117.9398 -DE/DX = 0.0 ! ! A76 A(7,26,25) 119.2422 -DE/DX = 0.0 ! ! A77 A(7,26,27) 119.9982 -DE/DX = 0.0 ! ! A78 A(25,26,27) 117.8432 -DE/DX = 0.0 ! ! A79 A(26,27,28) 117.9799 -DE/DX = 0.0 ! ! A80 A(26,27,46) 119.9621 -DE/DX = 0.0 ! ! A81 A(28,27,46) 119.3259 -DE/DX = 0.0 ! ! A82 A(27,28,29) 118.7546 -DE/DX = 0.0 ! ! A83 A(27,28,49) 118.6596 -DE/DX = 0.0 ! ! A84 A(29,28,49) 119.8432 -DE/DX = 0.0 ! ! A85 A(8,29,28) 119.837 -DE/DX = 0.0 ! ! A86 A(8,29,30) 119.3215 -DE/DX = 0.0 ! ! A87 A(28,29,30) 118.2571 -DE/DX = 0.0 ! ! A88 A(11,30,29) 119.41 -DE/DX = 0.0 ! ! A89 A(11,30,31) 119.723 -DE/DX = 0.0 ! ! A90 A(29,30,31) 118.2796 -DE/DX = 0.0 ! ! A91 A(30,31,32) 118.6571 -DE/DX = 0.0 ! ! A92 A(30,31,50) 119.7858 -DE/DX = 0.0 ! ! A93 A(32,31,50) 118.8492 -DE/DX = 0.0 ! ! A94 A(31,32,33) 118.3805 -DE/DX = 0.0 ! ! A95 A(31,32,53) 118.9291 -DE/DX = 0.0 ! ! A96 A(33,32,53) 119.8674 -DE/DX = 0.0 ! ! A97 A(12,33,32) 119.786 -DE/DX = 0.0 ! ! A98 A(12,33,34) 119.3503 -DE/DX = 0.0 ! ! A99 A(32,33,34) 118.0754 -DE/DX = 0.0 ! ! A100 A(15,34,33) 119.2572 -DE/DX = 0.0 ! ! A101 A(15,34,35) 119.7788 -DE/DX = 0.0 ! ! A102 A(33,34,35) 118.1117 -DE/DX = 0.0 ! ! A103 A(34,35,36) 118.3926 -DE/DX = 0.0 ! ! A104 A(34,35,54) 119.8667 -DE/DX = 0.0 ! ! A105 A(36,35,54) 118.8664 -DE/DX = 0.0 ! ! A106 A(35,36,37) 118.4854 -DE/DX = 0.0 ! ! A107 A(35,36,57) 118.8282 -DE/DX = 0.0 ! ! A108 A(37,36,57) 119.8423 -DE/DX = 0.0 ! ! A109 A(16,37,36) 119.7588 -DE/DX = 0.0 ! ! A110 A(16,37,38) 119.2662 -DE/DX = 0.0 ! ! A111 A(36,37,38) 118.1855 -DE/DX = 0.0 ! ! A112 A(19,38,37) 119.3734 -DE/DX = 0.0 ! ! A113 A(19,38,39) 119.8057 -DE/DX = 0.0 ! ! A114 A(37,38,39) 118.0733 -DE/DX = 0.0 ! ! A115 A(38,39,40) 118.5178 -DE/DX = 0.0 ! ! A116 A(38,39,58) 119.8108 -DE/DX = 0.0 ! ! A117 A(40,39,58) 118.942 -DE/DX = 0.0 ! ! A118 A(21,40,39) 118.5377 -DE/DX = 0.0 ! ! A119 A(21,40,41) 119.8911 -DE/DX = 0.0 ! ! A120 A(39,40,41) 118.8881 -DE/DX = 0.0 ! ! A121 A(40,41,42) 118.5751 -DE/DX = 0.0 ! ! A122 A(40,41,60) 119.4343 -DE/DX = 0.0 ! ! A123 A(42,41,60) 118.6779 -DE/DX = 0.0 ! ! A124 A(23,42,41) 118.1336 -DE/DX = 0.0 ! ! A125 A(23,42,43) 119.3937 -DE/DX = 0.0 ! ! A126 A(41,42,43) 119.2708 -DE/DX = 0.0 ! ! A127 A(42,43,44) 119.241 -DE/DX = 0.0 ! ! A128 A(42,43,62) 118.7352 -DE/DX = 0.0 ! ! A129 A(44,43,62) 119.3444 -DE/DX = 0.0 ! ! A130 A(43,44,45) 118.2003 -DE/DX = 0.0 ! ! A131 A(43,44,65) 121.8236 -DE/DX = 0.0 ! ! A132 A(43,44,163) 145.5745 -DE/DX = 0.0 ! ! A133 A(45,44,65) 118.3677 -DE/DX = 0.0 ! ! A134 A(24,45,44) 119.8027 -DE/DX = 0.0 ! ! A135 A(24,45,46) 117.6511 -DE/DX = 0.0 ! ! A136 A(24,45,163) 129.1582 -DE/DX = 0.0 ! ! A137 A(44,45,46) 118.449 -DE/DX = 0.0 ! ! A138 A(46,45,163) 88.6695 -DE/DX = 0.0 ! ! A139 A(27,46,45) 118.1361 -DE/DX = 0.0 ! ! A140 A(27,46,47) 119.6326 -DE/DX = 0.0 ! ! A141 A(45,46,47) 117.7159 -DE/DX = 0.0 ! ! A142 A(46,47,48) 118.6201 -DE/DX = 0.0 ! ! A143 A(46,47,66) 120.034 -DE/DX = 0.0 ! ! A144 A(46,47,166) 83.9866 -DE/DX = 0.0 ! ! A145 A(48,47,66) 119.2174 -DE/DX = 0.0 ! ! A146 A(48,47,166) 126.022 -DE/DX = 0.0 ! ! A147 A(47,48,49) 119.1922 -DE/DX = 0.0 ! ! A148 A(47,48,69) 118.6471 -DE/DX = 0.0 ! ! A149 A(49,48,69) 119.3223 -DE/DX = 0.0 ! ! A150 A(28,49,48) 119.4153 -DE/DX = 0.0 ! ! A151 A(28,49,50) 118.6438 -DE/DX = 0.0 ! ! A152 A(48,49,50) 118.7898 -DE/DX = 0.0 ! ! A153 A(31,50,49) 118.3377 -DE/DX = 0.0 ! ! A154 A(31,50,51) 119.4448 -DE/DX = 0.0 ! ! A155 A(49,50,51) 118.7765 -DE/DX = 0.0 ! ! A156 A(50,51,52) 118.8388 -DE/DX = 0.0 ! ! A157 A(50,51,70) 119.3074 -DE/DX = 0.0 ! ! A158 A(52,51,70) 118.5275 -DE/DX = 0.0 ! ! A159 A(51,52,53) 118.5713 -DE/DX = 0.0 ! ! A160 A(51,52,73) 118.399 -DE/DX = 0.0 ! ! A161 A(53,52,73) 119.4975 -DE/DX = 0.0 ! ! A162 A(32,53,52) 119.4152 -DE/DX = 0.0 ! ! A163 A(32,53,54) 118.3318 -DE/DX = 0.0 ! ! A164 A(52,53,54) 118.6353 -DE/DX = 0.0 ! ! A165 A(35,54,53) 118.1599 -DE/DX = 0.0 ! ! A166 A(35,54,55) 119.4592 -DE/DX = 0.0 ! ! A167 A(53,54,55) 118.6699 -DE/DX = 0.0 ! ! A168 A(54,55,56) 118.588 -DE/DX = 0.0 ! ! A169 A(54,55,74) 119.4569 -DE/DX = 0.0 ! ! A170 A(56,55,74) 118.3823 -DE/DX = 0.0 ! ! A171 A(55,56,57) 118.6861 -DE/DX = 0.0 ! ! A172 A(55,56,77) 118.382 -DE/DX = 0.0 ! ! A173 A(57,56,77) 119.3685 -DE/DX = 0.0 ! ! A174 A(36,57,56) 119.4562 -DE/DX = 0.0 ! ! A175 A(36,57,58) 118.1575 -DE/DX = 0.0 ! ! A176 A(56,57,58) 118.7411 -DE/DX = 0.0 ! ! A177 A(39,58,57) 118.4436 -DE/DX = 0.0 ! ! A178 A(39,58,59) 119.366 -DE/DX = 0.0 ! ! A179 A(57,58,59) 118.6286 -DE/DX = 0.0 ! ! A180 A(58,59,60) 118.7357 -DE/DX = 0.0 ! ! A181 A(58,59,78) 119.3661 -DE/DX = 0.0 ! ! A182 A(60,59,78) 118.5372 -DE/DX = 0.0 ! ! A183 A(41,60,59) 118.851 -DE/DX = 0.0 ! ! A184 A(41,60,61) 119.265 -DE/DX = 0.0 ! ! A185 A(59,60,61) 118.6596 -DE/DX = 0.0 ! ! A186 A(60,61,62) 119.3477 -DE/DX = 0.0 ! ! A187 A(60,61,80) 118.9421 -DE/DX = 0.0 ! ! A188 A(62,61,80) 119.3583 -DE/DX = 0.0 ! ! A189 A(43,62,61) 118.8964 -DE/DX = 0.0 ! ! A190 A(43,62,63) 119.4848 -DE/DX = 0.0 ! ! A191 A(61,62,63) 118.9031 -DE/DX = 0.0 ! ! A192 A(62,63,64) 119.3931 -DE/DX = 0.0 ! ! A193 A(62,63,82) 118.694 -DE/DX = 0.0 ! ! A194 A(64,63,82) 119.2998 -DE/DX = 0.0 ! ! A195 A(63,64,65) 121.8923 -DE/DX = 0.0 ! ! A196 A(63,64,85) 118.2154 -DE/DX = 0.0 ! ! A197 A(65,64,85) 118.2058 -DE/DX = 0.0 ! ! A198 A(44,65,64) 115.0188 -DE/DX = 0.0 ! ! A199 A(44,65,66) 112.1728 -DE/DX = 0.0 ! ! A200 A(44,65,161) 101.8155 -DE/DX = 0.0 ! ! A201 A(44,65,164) 87.9708 -DE/DX = 0.0 ! ! A202 A(64,65,66) 112.5884 -DE/DX = 0.0 ! ! A203 A(64,65,161) 105.6559 -DE/DX = 0.0 ! ! A204 A(64,65,163) 133.3706 -DE/DX = 0.0 ! ! A205 A(64,65,164) 91.1398 -DE/DX = 0.0 ! ! A206 A(66,65,161) 108.5971 -DE/DX = 0.0 ! ! A207 A(66,65,163) 95.7147 -DE/DX = 0.0 ! ! A208 A(66,65,164) 135.6452 -DE/DX = 0.0 ! ! A209 A(163,65,164) 45.4214 -DE/DX = 0.0 ! ! A210 A(47,66,65) 119.3348 -DE/DX = 0.0 ! ! A211 A(47,66,67) 119.6542 -DE/DX = 0.0 ! ! A212 A(65,66,67) 119.0588 -DE/DX = 0.0 ! ! A213 A(65,66,166) 96.3471 -DE/DX = 0.0 ! ! A214 A(67,66,166) 111.9811 -DE/DX = 0.0 ! ! A215 A(66,67,68) 119.2025 -DE/DX = 0.0 ! ! A216 A(66,67,86) 119.9728 -DE/DX = 0.0 ! ! A217 A(68,67,86) 118.6493 -DE/DX = 0.0 ! ! A218 A(67,68,69) 118.6736 -DE/DX = 0.0 ! ! A219 A(67,68,89) 119.1881 -DE/DX = 0.0 ! ! A220 A(69,68,89) 119.2565 -DE/DX = 0.0 ! ! A221 A(48,69,68) 119.4393 -DE/DX = 0.0 ! ! A222 A(48,69,70) 118.9412 -DE/DX = 0.0 ! ! A223 A(68,69,70) 119.0615 -DE/DX = 0.0 ! ! A224 A(51,70,69) 118.8227 -DE/DX = 0.0 ! ! A225 A(51,70,71) 119.5239 -DE/DX = 0.0 ! ! A226 A(69,70,71) 118.7743 -DE/DX = 0.0 ! ! A227 A(70,71,72) 118.5101 -DE/DX = 0.0 ! ! A228 A(70,71,90) 119.2813 -DE/DX = 0.0 ! ! A229 A(72,71,90) 118.8627 -DE/DX = 0.0 ! ! A230 A(71,72,73) 118.4184 -DE/DX = 0.0 ! ! A231 A(71,72,93) 118.5531 -DE/DX = 0.0 ! ! A232 A(73,72,93) 119.485 -DE/DX = 0.0 ! ! A233 A(52,73,72) 119.4359 -DE/DX = 0.0 ! ! A234 A(52,73,74) 118.7503 -DE/DX = 0.0 ! ! A235 A(72,73,74) 118.7653 -DE/DX = 0.0 ! ! A236 A(55,74,73) 118.6534 -DE/DX = 0.0 ! ! A237 A(55,74,75) 119.5704 -DE/DX = 0.0 ! ! A238 A(73,74,75) 118.6562 -DE/DX = 0.0 ! ! A239 A(74,75,76) 118.3966 -DE/DX = 0.0 ! ! A240 A(74,75,94) 119.4425 -DE/DX = 0.0 ! ! A241 A(76,75,94) 118.5794 -DE/DX = 0.0 ! ! A242 A(75,76,77) 118.3722 -DE/DX = 0.0 ! ! A243 A(75,76,97) 118.6843 -DE/DX = 0.0 ! ! A244 A(77,76,97) 119.3618 -DE/DX = 0.0 ! ! A245 A(56,77,76) 119.5806 -DE/DX = 0.0 ! ! A246 A(56,77,78) 118.6683 -DE/DX = 0.0 ! ! A247 A(76,77,78) 118.6777 -DE/DX = 0.0 ! ! A248 A(59,78,77) 118.8746 -DE/DX = 0.0 ! ! A249 A(59,78,79) 119.3004 -DE/DX = 0.0 ! ! A250 A(77,78,79) 118.8762 -DE/DX = 0.0 ! ! A251 A(78,79,80) 118.5499 -DE/DX = 0.0 ! ! A252 A(78,79,98) 119.3544 -DE/DX = 0.0 ! ! A253 A(80,79,98) 118.738 -DE/DX = 0.0 ! ! A254 A(61,80,79) 118.6508 -DE/DX = 0.0 ! ! A255 A(61,80,81) 119.2415 -DE/DX = 0.0 ! ! A256 A(79,80,81) 118.8448 -DE/DX = 0.0 ! ! A257 A(80,81,82) 118.6994 -DE/DX = 0.0 ! ! A258 A(80,81,100) 119.4337 -DE/DX = 0.0 ! ! A259 A(82,81,100) 118.5716 -DE/DX = 0.0 ! ! A260 A(63,82,81) 119.2894 -DE/DX = 0.0 ! ! A261 A(63,82,83) 119.3274 -DE/DX = 0.0 ! ! A262 A(81,82,83) 118.1212 -DE/DX = 0.0 ! ! A263 A(82,83,84) 118.3146 -DE/DX = 0.0 ! ! A264 A(82,83,102) 120.2779 -DE/DX = 0.0 ! ! A265 A(84,83,102) 118.5886 -DE/DX = 0.0 ! ! A266 A(83,84,85) 119.0531 -DE/DX = 0.0 ! ! A267 A(83,84,105) 118.496 -DE/DX = 0.0 ! ! A268 A(85,84,105) 120.0141 -DE/DX = 0.0 ! ! A269 A(64,85,84) 119.7595 -DE/DX = 0.0 ! ! A270 A(64,85,86) 118.4683 -DE/DX = 0.0 ! ! A271 A(84,85,86) 117.835 -DE/DX = 0.0 ! ! A272 A(67,86,85) 117.7987 -DE/DX = 0.0 ! ! A273 A(67,86,87) 119.554 -DE/DX = 0.0 ! ! A274 A(85,86,87) 117.8975 -DE/DX = 0.0 ! ! A275 A(86,87,88) 119.3723 -DE/DX = 0.0 ! ! A276 A(86,87,106) 119.957 -DE/DX = 0.0 ! ! A277 A(88,87,106) 117.928 -DE/DX = 0.0 ! ! A278 A(87,88,89) 118.6861 -DE/DX = 0.0 ! ! A279 A(87,88,109) 118.8062 -DE/DX = 0.0 ! ! A280 A(89,88,109) 119.7843 -DE/DX = 0.0 ! ! A281 A(68,89,88) 119.4123 -DE/DX = 0.0 ! ! A282 A(68,89,90) 118.7985 -DE/DX = 0.0 ! ! A283 A(88,89,90) 118.6335 -DE/DX = 0.0 ! ! A284 A(71,90,89) 118.857 -DE/DX = 0.0 ! ! A285 A(71,90,91) 119.3956 -DE/DX = 0.0 ! ! A286 A(89,90,91) 118.3685 -DE/DX = 0.0 ! ! A287 A(90,91,92) 118.8463 -DE/DX = 0.0 ! ! A288 A(90,91,110) 119.7775 -DE/DX = 0.0 ! ! A289 A(92,91,110) 118.6878 -DE/DX = 0.0 ! ! A290 A(91,92,93) 118.9493 -DE/DX = 0.0 ! ! A291 A(91,92,113) 118.39 -DE/DX = 0.0 ! ! A292 A(93,92,113) 119.8557 -DE/DX = 0.0 ! ! A293 A(72,93,92) 119.4043 -DE/DX = 0.0 ! ! A294 A(72,93,94) 118.6545 -DE/DX = 0.0 ! ! A295 A(92,93,94) 118.3396 -DE/DX = 0.0 ! ! A296 A(75,94,93) 118.685 -DE/DX = 0.0 ! ! A297 A(75,94,95) 119.4606 -DE/DX = 0.0 ! ! A298 A(93,94,95) 118.1619 -DE/DX = 0.0 ! ! A299 A(94,95,96) 118.8639 -DE/DX = 0.0 ! ! A300 A(94,95,114) 119.8639 -DE/DX = 0.0 ! ! A301 A(96,95,114) 118.4041 -DE/DX = 0.0 ! ! A302 A(95,96,97) 118.8233 -DE/DX = 0.0 ! ! A303 A(95,96,117) 118.4925 -DE/DX = 0.0 ! ! A304 A(97,96,117) 119.8415 -DE/DX = 0.0 ! ! A305 A(76,97,96) 119.4554 -DE/DX = 0.0 ! ! A306 A(76,97,98) 118.7515 -DE/DX = 0.0 ! ! A307 A(96,97,98) 118.1548 -DE/DX = 0.0 ! ! A308 A(79,98,97) 118.6309 -DE/DX = 0.0 ! ! A309 A(79,98,99) 119.358 -DE/DX = 0.0 ! ! A310 A(97,98,99) 118.4302 -DE/DX = 0.0 ! ! A311 A(98,99,100) 118.945 -DE/DX = 0.0 ! ! A312 A(98,99,118) 119.8124 -DE/DX = 0.0 ! ! A313 A(100,99,118) 118.5 -DE/DX = 0.0 ! ! A314 A(81,100,99) 118.8751 -DE/DX = 0.0 ! ! A315 A(81,100,101) 119.8904 -DE/DX = 0.0 ! ! A316 A(99,100,101) 118.5352 -DE/DX = 0.0 ! ! A317 A(100,101,102) 118.1029 -DE/DX = 0.0 ! ! A318 A(100,101,120) 119.8597 -DE/DX = 0.0 ! ! A319 A(102,101,120) 119.3672 -DE/DX = 0.0 ! ! A320 A(83,102,101) 118.1426 -DE/DX = 0.0 ! ! A321 A(83,102,103) 119.7258 -DE/DX = 0.0 ! ! A322 A(101,102,103) 119.4264 -DE/DX = 0.0 ! ! A323 A(102,103,104) 117.9411 -DE/DX = 0.0 ! ! A324 A(102,103,122) 116.6594 -DE/DX = 0.0 ! ! A325 A(104,103,122) 122.013 -DE/DX = 0.0 ! ! A326 A(103,104,105) 118.0125 -DE/DX = 0.0 ! ! A327 A(103,104,123) 121.9546 -DE/DX = 0.0 ! ! A328 A(105,104,123) 116.583 -DE/DX = 0.0 ! ! A329 A(84,105,104) 119.7884 -DE/DX = 0.0 ! ! A330 A(84,105,106) 117.8499 -DE/DX = 0.0 ! ! A331 A(104,105,106) 119.5409 -DE/DX = 0.0 ! ! A332 A(87,106,105) 117.8701 -DE/DX = 0.0 ! ! A333 A(87,106,107) 120.0069 -DE/DX = 0.0 ! ! A334 A(105,106,107) 119.1341 -DE/DX = 0.0 ! ! A335 A(106,107,108) 118.0712 -DE/DX = 0.0 ! ! A336 A(106,107,124) 116.6721 -DE/DX = 0.0 ! ! A337 A(108,107,124) 121.7342 -DE/DX = 0.0 ! ! A338 A(107,108,109) 117.8257 -DE/DX = 0.0 ! ! A339 A(107,108,125) 121.9683 -DE/DX = 0.0 ! ! A340 A(109,108,125) 116.7473 -DE/DX = 0.0 ! ! A341 A(88,109,108) 119.8227 -DE/DX = 0.0 ! ! A342 A(88,109,110) 118.2772 -DE/DX = 0.0 ! ! A343 A(108,109,110) 119.2892 -DE/DX = 0.0 ! ! A344 A(91,110,109) 118.2849 -DE/DX = 0.0 ! ! A345 A(91,110,111) 119.7129 -DE/DX = 0.0 ! ! A346 A(109,110,111) 119.4171 -DE/DX = 0.0 ! ! A347 A(110,111,112) 117.9859 -DE/DX = 0.0 ! ! A348 A(110,111,126) 116.6594 -DE/DX = 0.0 ! ! A349 A(112,111,126) 122.1253 -DE/DX = 0.0 ! ! A350 A(111,112,113) 118.0869 -DE/DX = 0.0 ! ! A351 A(111,112,127) 121.9454 -DE/DX = 0.0 ! ! A352 A(113,112,127) 116.6318 -DE/DX = 0.0 ! ! A353 A(92,113,112) 119.7775 -DE/DX = 0.0 ! ! A354 A(92,113,114) 118.0657 -DE/DX = 0.0 ! ! A355 A(112,113,114) 119.3586 -DE/DX = 0.0 ! ! A356 A(95,114,113) 118.1235 -DE/DX = 0.0 ! ! A357 A(95,114,115) 119.769 -DE/DX = 0.0 ! ! A358 A(113,114,115) 119.2565 -DE/DX = 0.0 ! ! A359 A(114,115,116) 118.0026 -DE/DX = 0.0 ! ! A360 A(114,115,128) 116.6593 -DE/DX = 0.0 ! ! A361 A(116,115,128) 121.895 -DE/DX = 0.0 ! ! A362 A(115,116,117) 117.9498 -DE/DX = 0.0 ! ! A363 A(115,116,129) 121.9583 -DE/DX = 0.0 ! ! A364 A(117,116,129) 116.6568 -DE/DX = 0.0 ! ! A365 A(96,117,116) 119.7503 -DE/DX = 0.0 ! ! A366 A(96,117,118) 118.1828 -DE/DX = 0.0 ! ! A367 A(116,117,118) 119.2622 -DE/DX = 0.0 ! ! A368 A(99,118,117) 118.0583 -DE/DX = 0.0 ! ! A369 A(99,118,119) 119.8157 -DE/DX = 0.0 ! ! A370 A(117,118,119) 119.3371 -DE/DX = 0.0 ! ! A371 A(118,119,120) 118.0519 -DE/DX = 0.0 ! ! A372 A(118,119,130) 116.6578 -DE/DX = 0.0 ! ! A373 A(120,119,130) 121.9601 -DE/DX = 0.0 ! ! A374 A(101,120,119) 118.0042 -DE/DX = 0.0 ! ! A375 A(101,120,121) 116.6424 -DE/DX = 0.0 ! ! A376 A(119,120,121) 122.0285 -DE/DX = 0.0 ! ! A377 A(120,121,122) 120.5727 -DE/DX = 0.0 ! ! A378 A(120,121,132) 119.9197 -DE/DX = 0.0 ! ! A379 A(122,121,132) 118.8825 -DE/DX = 0.0 ! ! A380 A(103,122,121) 120.5787 -DE/DX = 0.0 ! ! A381 A(103,122,131) 119.9027 -DE/DX = 0.0 ! ! A382 A(121,122,131) 118.9001 -DE/DX = 0.0 ! ! A383 A(104,123,124) 120.4642 -DE/DX = 0.0 ! ! A384 A(104,123,133) 119.9651 -DE/DX = 0.0 ! ! A385 A(124,123,133) 118.9289 -DE/DX = 0.0 ! ! A386 A(107,124,123) 120.5449 -DE/DX = 0.0 ! ! A387 A(107,124,134) 119.8787 -DE/DX = 0.0 ! ! A388 A(123,124,134) 118.9132 -DE/DX = 0.0 ! ! A389 A(108,125,126) 120.6188 -DE/DX = 0.0 ! ! A390 A(108,125,135) 119.8874 -DE/DX = 0.0 ! ! A391 A(126,125,135) 118.8715 -DE/DX = 0.0 ! ! A392 A(111,126,125) 120.5505 -DE/DX = 0.0 ! ! A393 A(111,126,136) 119.9176 -DE/DX = 0.0 ! ! A394 A(125,126,136) 118.9302 -DE/DX = 0.0 ! ! A395 A(112,127,128) 120.5244 -DE/DX = 0.0 ! ! A396 A(112,127,137) 119.9124 -DE/DX = 0.0 ! ! A397 A(128,127,137) 118.9311 -DE/DX = 0.0 ! ! A398 A(115,128,127) 120.5259 -DE/DX = 0.0 ! ! A399 A(115,128,138) 119.8902 -DE/DX = 0.0 ! ! A400 A(127,128,138) 118.95 -DE/DX = 0.0 ! ! A401 A(116,129,130) 120.5088 -DE/DX = 0.0 ! ! A402 A(116,129,139) 119.9195 -DE/DX = 0.0 ! ! A403 A(130,129,139) 118.9529 -DE/DX = 0.0 ! ! A404 A(119,130,129) 120.5251 -DE/DX = 0.0 ! ! A405 A(119,130,140) 119.9031 -DE/DX = 0.0 ! ! A406 A(129,130,140) 118.9444 -DE/DX = 0.0 ! ! A407 A(152,151,156) 118.4331 -DE/DX = 0.0 ! ! A408 A(152,151,161) 121.107 -DE/DX = 0.0 ! ! A409 A(156,151,161) 120.2597 -DE/DX = 0.0 ! ! A410 A(151,152,153) 117.5055 -DE/DX = 0.0 ! ! A411 A(151,152,162) 122.5294 -DE/DX = 0.0 ! ! A412 A(153,152,162) 119.9182 -DE/DX = 0.0 ! ! A413 A(152,153,154) 121.6602 -DE/DX = 0.0 ! ! A414 A(152,153,157) 117.8487 -DE/DX = 0.0 ! ! A415 A(154,153,157) 120.4723 -DE/DX = 0.0 ! ! A416 A(153,154,155) 120.2932 -DE/DX = 0.0 ! ! A417 A(153,154,158) 120.1383 -DE/DX = 0.0 ! ! A418 A(155,154,158) 119.5683 -DE/DX = 0.0 ! ! A419 A(154,155,156) 120.0813 -DE/DX = 0.0 ! ! A420 A(154,155,159) 119.7325 -DE/DX = 0.0 ! ! A421 A(156,155,159) 120.1788 -DE/DX = 0.0 ! ! A422 A(151,156,155) 121.896 -DE/DX = 0.0 ! ! A423 A(151,156,160) 118.2008 -DE/DX = 0.0 ! ! A424 A(155,156,160) 119.8996 -DE/DX = 0.0 ! ! A425 A(65,161,151) 113.6619 -DE/DX = 0.0 ! ! A426 A(151,161,163) 116.8068 -DE/DX = 0.0 ! ! A427 A(151,161,164) 114.9594 -DE/DX = 0.0 ! ! A428 A(163,161,164) 111.4675 -DE/DX = 0.0 ! ! A429 A(152,162,165) 120.2486 -DE/DX = 0.0 ! ! A430 A(152,162,166) 123.3695 -DE/DX = 0.0 ! ! A431 A(165,162,166) 116.2188 -DE/DX = 0.0 ! ! A432 A(44,163,161) 79.4916 -DE/DX = 0.0 ! ! A433 A(45,163,65) 59.2037 -DE/DX = 0.0 ! ! A434 A(45,163,161) 110.0513 -DE/DX = 0.0 ! ! A435 A(47,166,162) 112.1488 -DE/DX = 0.0 ! ! A436 A(66,166,162) 91.7238 -DE/DX = 0.0 ! ! D1 D(20,1,2,3) 0.0996 -DE/DX = 0.0 ! ! D2 D(20,1,2,142) -170.8258 -DE/DX = 0.0 ! ! D3 D(141,1,2,3) 170.9636 -DE/DX = 0.0 ! ! D4 D(141,1,2,142) 0.0382 -DE/DX = 0.0 ! ! D5 D(2,1,20,19) 138.1575 -DE/DX = 0.0 ! ! D6 D(2,1,20,21) -20.8764 -DE/DX = 0.0 ! ! D7 D(141,1,20,19) -32.6141 -DE/DX = 0.0 ! ! D8 D(141,1,20,21) 168.352 -DE/DX = 0.0 ! ! D9 D(1,2,3,4) -137.6832 -DE/DX = 0.0 ! ! D10 D(1,2,3,22) 20.872 -DE/DX = 0.0 ! ! D11 D(142,2,3,4) 33.1516 -DE/DX = 0.0 ! ! D12 D(142,2,3,22) -168.2931 -DE/DX = 0.0 ! ! D13 D(2,3,4,5) 0.4417 -DE/DX = 0.0 ! ! D14 D(2,3,4,25) 158.6709 -DE/DX = 0.0 ! ! D15 D(22,3,4,5) -157.8617 -DE/DX = 0.0 ! ! D16 D(22,3,4,25) 0.3675 -DE/DX = 0.0 ! ! D17 D(2,3,22,21) -20.7839 -DE/DX = 0.0 ! ! D18 D(2,3,22,23) 178.2323 -DE/DX = 0.0 ! ! D19 D(4,3,22,21) 138.6626 -DE/DX = 0.0 ! ! D20 D(4,3,22,23) -22.3212 -DE/DX = 0.0 ! ! D21 D(3,4,5,6) 137.3319 -DE/DX = 0.0 ! ! D22 D(3,4,5,143) -33.34 -DE/DX = 0.0 ! ! D23 D(25,4,5,6) -21.1879 -DE/DX = 0.0 ! ! D24 D(25,4,5,143) 168.1403 -DE/DX = 0.0 ! ! D25 D(3,4,25,24) 22.1351 -DE/DX = 0.0 ! ! D26 D(3,4,25,26) -138.4847 -DE/DX = 0.0 ! ! D27 D(5,4,25,24) -178.4672 -DE/DX = 0.0 ! ! D28 D(5,4,25,26) 20.913 -DE/DX = 0.0 ! ! D29 D(4,5,6,7) -0.0213 -DE/DX = 0.0 ! ! D30 D(4,5,6,144) -170.6959 -DE/DX = 0.0 ! ! D31 D(143,5,6,7) 170.7468 -DE/DX = 0.0 ! ! D32 D(143,5,6,144) 0.0723 -DE/DX = 0.0 ! ! D33 D(5,6,7,8) -137.1507 -DE/DX = 0.0 ! ! D34 D(5,6,7,26) 21.3092 -DE/DX = 0.0 ! ! D35 D(144,6,7,8) 33.4297 -DE/DX = 0.0 ! ! D36 D(144,6,7,26) -168.1105 -DE/DX = 0.0 ! ! D37 D(6,7,8,9) -0.658 -DE/DX = 0.0 ! ! D38 D(6,7,8,29) 157.6191 -DE/DX = 0.0 ! ! D39 D(26,7,8,9) -158.8235 -DE/DX = 0.0 ! ! D40 D(26,7,8,29) -0.5463 -DE/DX = 0.0 ! ! D41 D(6,7,26,25) -21.0648 -DE/DX = 0.0 ! ! D42 D(6,7,26,27) 178.67 -DE/DX = 0.0 ! ! D43 D(8,7,26,25) 138.2218 -DE/DX = 0.0 ! ! D44 D(8,7,26,27) -22.0435 -DE/DX = 0.0 ! ! D45 D(7,8,9,10) 137.7915 -DE/DX = 0.0 ! ! D46 D(7,8,9,145) -33.0307 -DE/DX = 0.0 ! ! D47 D(29,8,9,10) -20.7063 -DE/DX = 0.0 ! ! D48 D(29,8,9,145) 168.4715 -DE/DX = 0.0 ! ! D49 D(7,8,29,28) 22.3338 -DE/DX = 0.0 ! ! D50 D(7,8,29,30) -139.1295 -DE/DX = 0.0 ! ! D51 D(9,8,29,28) -178.2584 -DE/DX = 0.0 ! ! D52 D(9,8,29,30) 20.2783 -DE/DX = 0.0 ! ! D53 D(8,9,10,11) 0.033 -DE/DX = 0.0 ! ! D54 D(8,9,10,146) -170.9067 -DE/DX = 0.0 ! ! D55 D(145,9,10,11) 170.9503 -DE/DX = 0.0 ! ! D56 D(145,9,10,146) 0.0106 -DE/DX = 0.0 ! ! D57 D(9,10,11,12) -138.4155 -DE/DX = 0.0 ! ! D58 D(9,10,11,30) 20.7601 -DE/DX = 0.0 ! ! D59 D(146,10,11,12) 32.4333 -DE/DX = 0.0 ! ! D60 D(146,10,11,30) -168.3911 -DE/DX = 0.0 ! ! D61 D(10,11,12,13) 0.5811 -DE/DX = 0.0 ! ! D62 D(10,11,12,33) 159.1786 -DE/DX = 0.0 ! ! D63 D(30,11,12,13) -158.3353 -DE/DX = 0.0 ! ! D64 D(30,11,12,33) 0.2622 -DE/DX = 0.0 ! ! D65 D(10,11,30,29) -20.6555 -DE/DX = 0.0 ! ! D66 D(10,11,30,31) 177.8868 -DE/DX = 0.0 ! ! D67 D(12,11,30,29) 139.4052 -DE/DX = 0.0 ! ! D68 D(12,11,30,31) -22.0525 -DE/DX = 0.0 ! ! D69 D(11,12,13,14) 137.6065 -DE/DX = 0.0 ! ! D70 D(11,12,13,147) -33.2151 -DE/DX = 0.0 ! ! D71 D(33,12,13,14) -21.2778 -DE/DX = 0.0 ! ! D72 D(33,12,13,147) 167.9006 -DE/DX = 0.0 ! ! D73 D(11,12,33,32) 21.9371 -DE/DX = 0.0 ! ! D74 D(11,12,33,34) -138.7973 -DE/DX = 0.0 ! ! D75 D(13,12,33,32) -178.3341 -DE/DX = 0.0 ! ! D76 D(13,12,33,34) 20.9314 -DE/DX = 0.0 ! ! D77 D(12,13,14,15) -0.0076 -DE/DX = 0.0 ! ! D78 D(12,13,14,148) -170.8739 -DE/DX = 0.0 ! ! D79 D(147,13,14,15) 170.9041 -DE/DX = 0.0 ! ! D80 D(147,13,14,148) 0.0379 -DE/DX = 0.0 ! ! D81 D(13,14,15,16) -137.16 -DE/DX = 0.0 ! ! D82 D(13,14,15,34) 21.3884 -DE/DX = 0.0 ! ! D83 D(148,14,15,16) 33.6202 -DE/DX = 0.0 ! ! D84 D(148,14,15,34) -167.8314 -DE/DX = 0.0 ! ! D85 D(14,15,16,17) -0.1901 -DE/DX = 0.0 ! ! D86 D(14,15,16,37) 158.1452 -DE/DX = 0.0 ! ! D87 D(34,15,16,17) -158.4671 -DE/DX = 0.0 ! ! D88 D(34,15,16,37) -0.1318 -DE/DX = 0.0 ! ! D89 D(14,15,34,33) -21.1916 -DE/DX = 0.0 ! ! D90 D(14,15,34,35) 178.28 -DE/DX = 0.0 ! ! D91 D(16,15,34,33) 138.2238 -DE/DX = 0.0 ! ! D92 D(16,15,34,35) -22.3046 -DE/DX = 0.0 ! ! D93 D(15,16,17,18) 137.3653 -DE/DX = 0.0 ! ! D94 D(15,16,17,149) -33.5225 -DE/DX = 0.0 ! ! D95 D(37,16,17,18) -21.2308 -DE/DX = 0.0 ! ! D96 D(37,16,17,149) 167.8814 -DE/DX = 0.0 ! ! D97 D(15,16,37,36) 22.4233 -DE/DX = 0.0 ! ! D98 D(15,16,37,38) -138.3279 -DE/DX = 0.0 ! ! D99 D(17,16,37,36) -178.0976 -DE/DX = 0.0 ! ! D100 D(17,16,37,38) 21.1512 -DE/DX = 0.0 ! ! D101 D(16,17,18,19) -0.057 -DE/DX = 0.0 ! ! D102 D(16,17,18,150) -171.0133 -DE/DX = 0.0 ! ! D103 D(149,17,18,19) 170.9169 -DE/DX = 0.0 ! ! D104 D(149,17,18,150) -0.0393 -DE/DX = 0.0 ! ! D105 D(17,18,19,20) -137.8455 -DE/DX = 0.0 ! ! D106 D(17,18,19,38) 21.1407 -DE/DX = 0.0 ! ! D107 D(150,18,19,20) 33.0225 -DE/DX = 0.0 ! ! D108 D(150,18,19,38) -167.9913 -DE/DX = 0.0 ! ! D109 D(18,19,20,1) -0.2161 -DE/DX = 0.0 ! ! D110 D(18,19,20,21) 158.5446 -DE/DX = 0.0 ! ! D111 D(38,19,20,1) -158.9256 -DE/DX = 0.0 ! ! D112 D(38,19,20,21) -0.165 -DE/DX = 0.0 ! ! D113 D(18,19,38,37) -20.6807 -DE/DX = 0.0 ! ! D114 D(18,19,38,39) 178.4486 -DE/DX = 0.0 ! ! D115 D(20,19,38,37) 139.157 -DE/DX = 0.0 ! ! D116 D(20,19,38,39) -21.7137 -DE/DX = 0.0 ! ! D117 D(1,20,21,22) 20.4463 -DE/DX = 0.0 ! ! D118 D(1,20,21,40) -178.3973 -DE/DX = 0.0 ! ! D119 D(19,20,21,22) -139.4511 -DE/DX = 0.0 ! ! D120 D(19,20,21,40) 21.7053 -DE/DX = 0.0 ! ! D121 D(20,21,22,3) 0.2554 -DE/DX = 0.0 ! ! D122 D(20,21,22,23) 161.5372 -DE/DX = 0.0 ! ! D123 D(40,21,22,3) -161.23 -DE/DX = 0.0 ! ! D124 D(40,21,22,23) 0.0519 -DE/DX = 0.0 ! ! D125 D(20,21,40,39) -21.443 -DE/DX = 0.0 ! ! D126 D(20,21,40,41) 177.3158 -DE/DX = 0.0 ! ! D127 D(22,21,40,39) 139.9508 -DE/DX = 0.0 ! ! D128 D(22,21,40,41) -21.2903 -DE/DX = 0.0 ! ! D129 D(3,22,23,24) 21.9299 -DE/DX = 0.0 ! ! D130 D(3,22,23,42) -177.591 -DE/DX = 0.0 ! ! D131 D(21,22,23,24) -139.2857 -DE/DX = 0.0 ! ! D132 D(21,22,23,42) 21.1933 -DE/DX = 0.0 ! ! D133 D(22,23,24,25) 0.6704 -DE/DX = 0.0 ! ! D134 D(22,23,24,45) 162.6826 -DE/DX = 0.0 ! ! D135 D(42,23,24,25) -160.2012 -DE/DX = 0.0 ! ! D136 D(42,23,24,45) 1.811 -DE/DX = 0.0 ! ! D137 D(22,23,42,41) -21.0157 -DE/DX = 0.0 ! ! D138 D(22,23,42,43) 179.3354 -DE/DX = 0.0 ! ! D139 D(24,23,42,41) 139.5188 -DE/DX = 0.0 ! ! D140 D(24,23,42,43) -20.1301 -DE/DX = 0.0 ! ! D141 D(23,24,25,4) -22.7694 -DE/DX = 0.0 ! ! D142 D(23,24,25,26) 138.1447 -DE/DX = 0.0 ! ! D143 D(45,24,25,4) 175.4019 -DE/DX = 0.0 ! ! D144 D(45,24,25,26) -23.684 -DE/DX = 0.0 ! ! D145 D(23,24,45,44) 19.4218 -DE/DX = 0.0 ! ! D146 D(23,24,45,46) -137.4829 -DE/DX = 0.0 ! ! D147 D(23,24,45,163) 109.3846 -DE/DX = 0.0 ! ! D148 D(25,24,45,44) -178.8536 -DE/DX = 0.0 ! ! D149 D(25,24,45,46) 24.2417 -DE/DX = 0.0 ! ! D150 D(25,24,45,163) -88.8908 -DE/DX = 0.0 ! ! D151 D(4,25,26,7) 0.0945 -DE/DX = 0.0 ! ! D152 D(4,25,26,27) 160.782 -DE/DX = 0.0 ! ! D153 D(24,25,26,7) -160.8758 -DE/DX = 0.0 ! ! D154 D(24,25,26,27) -0.1883 -DE/DX = 0.0 ! ! D155 D(7,26,27,28) 22.8182 -DE/DX = 0.0 ! ! D156 D(7,26,27,46) -176.0241 -DE/DX = 0.0 ! ! D157 D(25,26,27,28) -137.718 -DE/DX = 0.0 ! ! D158 D(25,26,27,46) 23.4397 -DE/DX = 0.0 ! ! D159 D(26,27,28,29) -0.87 -DE/DX = 0.0 ! ! D160 D(26,27,28,49) 160.3548 -DE/DX = 0.0 ! ! D161 D(46,27,28,29) -162.1508 -DE/DX = 0.0 ! ! D162 D(46,27,28,49) -0.926 -DE/DX = 0.0 ! ! D163 D(26,27,46,45) -22.8805 -DE/DX = 0.0 ! ! D164 D(26,27,46,47) -178.5187 -DE/DX = 0.0 ! ! D165 D(28,27,46,45) 138.0243 -DE/DX = 0.0 ! ! D166 D(28,27,46,47) -17.6138 -DE/DX = 0.0 ! ! D167 D(27,28,29,8) -21.7375 -DE/DX = 0.0 ! ! D168 D(27,28,29,30) 139.9208 -DE/DX = 0.0 ! ! D169 D(49,28,29,8) 177.2645 -DE/DX = 0.0 ! ! D170 D(49,28,29,30) -21.0772 -DE/DX = 0.0 ! ! D171 D(27,28,49,48) 19.1352 -DE/DX = 0.0 ! ! D172 D(27,28,49,50) -140.5728 -DE/DX = 0.0 ! ! D173 D(29,28,49,48) -179.849 -DE/DX = 0.0 ! ! D174 D(29,28,49,50) 20.4431 -DE/DX = 0.0 ! ! D175 D(8,29,30,11) 0.2709 -DE/DX = 0.0 ! ! D176 D(8,29,30,31) 161.9949 -DE/DX = 0.0 ! ! D177 D(28,29,30,11) -161.4841 -DE/DX = 0.0 ! ! D178 D(28,29,30,31) 0.2399 -DE/DX = 0.0 ! ! D179 D(11,30,31,32) 21.7946 -DE/DX = 0.0 ! ! D180 D(11,30,31,50) -177.0547 -DE/DX = 0.0 ! ! D181 D(29,30,31,32) -139.8707 -DE/DX = 0.0 ! ! D182 D(29,30,31,50) 21.28 -DE/DX = 0.0 ! ! D183 D(30,31,32,33) 0.4816 -DE/DX = 0.0 ! ! D184 D(30,31,32,53) 161.4468 -DE/DX = 0.0 ! ! D185 D(50,31,32,33) -160.8477 -DE/DX = 0.0 ! ! D186 D(50,31,32,53) 0.1175 -DE/DX = 0.0 ! ! D187 D(30,31,50,49) -22.0058 -DE/DX = 0.0 ! ! D188 D(30,31,50,51) 179.167 -DE/DX = 0.0 ! ! D189 D(32,31,50,49) 139.1089 -DE/DX = 0.0 ! ! D190 D(32,31,50,51) -19.7184 -DE/DX = 0.0 ! ! D191 D(31,32,33,12) -22.4113 -DE/DX = 0.0 ! ! D192 D(31,32,33,34) 138.5656 -DE/DX = 0.0 ! ! D193 D(53,32,33,12) 176.8068 -DE/DX = 0.0 ! ! D194 D(53,32,33,34) -22.2163 -DE/DX = 0.0 ! ! D195 D(31,32,53,52) 19.7896 -DE/DX = 0.0 ! ! D196 D(31,32,53,54) -138.4922 -DE/DX = 0.0 ! ! D197 D(33,32,53,52) -179.5334 -DE/DX = 0.0 ! ! D198 D(33,32,53,54) 22.1849 -DE/DX = 0.0 ! ! D199 D(12,33,34,15) 0.1715 -DE/DX = 0.0 ! ! D200 D(12,33,34,35) 161.0229 -DE/DX = 0.0 ! ! D201 D(32,33,34,15) -160.8904 -DE/DX = 0.0 ! ! D202 D(32,33,34,35) -0.039 -DE/DX = 0.0 ! ! D203 D(15,34,35,36) 22.5426 -DE/DX = 0.0 ! ! D204 D(15,34,35,54) -176.8559 -DE/DX = 0.0 ! ! D205 D(33,34,35,36) -138.206 -DE/DX = 0.0 ! ! D206 D(33,34,35,54) 22.3955 -DE/DX = 0.0 ! ! D207 D(34,35,36,37) -0.1392 -DE/DX = 0.0 ! ! D208 D(34,35,36,57) 160.7528 -DE/DX = 0.0 ! ! D209 D(54,35,36,37) -160.9378 -DE/DX = 0.0 ! ! D210 D(54,35,36,57) -0.0459 -DE/DX = 0.0 ! ! D211 D(34,35,54,53) -22.4936 -DE/DX = 0.0 ! ! D212 D(34,35,54,55) 179.4838 -DE/DX = 0.0 ! ! D213 D(36,35,54,53) 138.0166 -DE/DX = 0.0 ! ! D214 D(36,35,54,55) -20.006 -DE/DX = 0.0 ! ! D215 D(35,36,37,16) -22.3961 -DE/DX = 0.0 ! ! D216 D(35,36,37,38) 138.5608 -DE/DX = 0.0 ! ! D217 D(57,36,37,16) 176.9106 -DE/DX = 0.0 ! ! D218 D(57,36,37,38) -22.1326 -DE/DX = 0.0 ! ! D219 D(35,36,57,56) 20.0566 -DE/DX = 0.0 ! ! D220 D(35,36,57,58) -138.169 -DE/DX = 0.0 ! ! D221 D(37,36,57,56) -179.3158 -DE/DX = 0.0 ! ! D222 D(37,36,57,58) 22.4585 -DE/DX = 0.0 ! ! D223 D(16,37,38,19) -0.3325 -DE/DX = 0.0 ! ! D224 D(16,37,38,39) 160.8674 -DE/DX = 0.0 ! ! D225 D(36,37,38,19) -161.3854 -DE/DX = 0.0 ! ! D226 D(36,37,38,39) -0.1855 -DE/DX = 0.0 ! ! D227 D(19,38,39,40) 22.1885 -DE/DX = 0.0 ! ! D228 D(19,38,39,58) -176.7158 -DE/DX = 0.0 ! ! D229 D(37,38,39,40) -138.9277 -DE/DX = 0.0 ! ! D230 D(37,38,39,58) 22.1681 -DE/DX = 0.0 ! ! D231 D(38,39,40,21) -0.5417 -DE/DX = 0.0 ! ! D232 D(38,39,40,41) 160.8903 -DE/DX = 0.0 ! ! D233 D(58,39,40,21) -161.8041 -DE/DX = 0.0 ! ! D234 D(58,39,40,41) -0.3721 -DE/DX = 0.0 ! ! D235 D(38,39,58,57) -21.9163 -DE/DX = 0.0 ! ! D236 D(38,39,58,59) 179.6416 -DE/DX = 0.0 ! ! D237 D(40,39,58,57) 139.0997 -DE/DX = 0.0 ! ! D238 D(40,39,58,59) -19.3425 -DE/DX = 0.0 ! ! D239 D(21,40,41,42) 21.564 -DE/DX = 0.0 ! ! D240 D(21,40,41,60) -179.2461 -DE/DX = 0.0 ! ! D241 D(39,40,41,42) -139.6119 -DE/DX = 0.0 ! ! D242 D(39,40,41,60) 19.578 -DE/DX = 0.0 ! ! D243 D(40,41,42,23) -0.3771 -DE/DX = 0.0 ! ! D244 D(40,41,42,43) 159.2974 -DE/DX = 0.0 ! ! D245 D(60,41,42,23) -159.7261 -DE/DX = 0.0 ! ! D246 D(60,41,42,43) -0.0516 -DE/DX = 0.0 ! ! D247 D(40,41,60,59) -19.0086 -DE/DX = 0.0 ! ! D248 D(40,41,60,61) -178.464 -DE/DX = 0.0 ! ! D249 D(42,41,60,59) 140.16 -DE/DX = 0.0 ! ! D250 D(42,41,60,61) -19.2955 -DE/DX = 0.0 ! ! D251 D(23,42,43,44) 17.6573 -DE/DX = 0.0 ! ! D252 D(23,42,43,62) 178.9982 -DE/DX = 0.0 ! ! D253 D(41,42,43,44) -141.7592 -DE/DX = 0.0 ! ! D254 D(41,42,43,62) 19.5817 -DE/DX = 0.0 ! ! D255 D(42,43,44,45) 3.3996 -DE/DX = 0.0 ! ! D256 D(42,43,44,65) 168.6995 -DE/DX = 0.0 ! ! D257 D(42,43,44,163) -107.0731 -DE/DX = 0.0 ! ! D258 D(62,43,44,45) -157.8267 -DE/DX = 0.0 ! ! D259 D(62,43,44,65) 7.4732 -DE/DX = 0.0 ! ! D260 D(62,43,44,163) 91.7006 -DE/DX = 0.0 ! ! D261 D(42,43,62,61) -19.7609 -DE/DX = 0.0 ! ! D262 D(42,43,62,63) 179.1035 -DE/DX = 0.0 ! ! D263 D(44,43,62,61) 141.5604 -DE/DX = 0.0 ! ! D264 D(44,43,62,63) -19.5751 -DE/DX = 0.0 ! ! D265 D(43,44,45,24) -21.9196 -DE/DX = 0.0 ! ! D266 D(43,44,45,46) 134.8031 -DE/DX = 0.0 ! ! D267 D(65,44,45,24) 172.2645 -DE/DX = 0.0 ! ! D268 D(65,44,45,46) -31.0128 -DE/DX = 0.0 ! ! D269 D(43,44,65,64) 4.3174 -DE/DX = 0.0 ! ! D270 D(43,44,65,66) -126.0685 -DE/DX = 0.0 ! ! D271 D(43,44,65,161) 118.0133 -DE/DX = 0.0 ! ! D272 D(43,44,65,164) 94.6285 -DE/DX = 0.0 ! ! D273 D(45,44,65,64) 169.5937 -DE/DX = 0.0 ! ! D274 D(45,44,65,66) 39.2077 -DE/DX = 0.0 ! ! D275 D(45,44,65,161) -76.7104 -DE/DX = 0.0 ! ! D276 D(45,44,65,164) -100.0953 -DE/DX = 0.0 ! ! D277 D(43,44,163,161) -64.3464 -DE/DX = 0.0 ! ! D278 D(24,45,46,27) -0.921 -DE/DX = 0.0 ! ! D279 D(24,45,46,47) 155.1867 -DE/DX = 0.0 ! ! D280 D(44,45,46,27) -158.1449 -DE/DX = 0.0 ! ! D281 D(44,45,46,47) -2.0372 -DE/DX = 0.0 ! ! D282 D(163,45,46,27) 133.5787 -DE/DX = 0.0 ! ! D283 D(163,45,46,47) -70.3136 -DE/DX = 0.0 ! ! D284 D(24,45,163,65) -142.9261 -DE/DX = 0.0 ! ! D285 D(24,45,163,161) -120.858 -DE/DX = 0.0 ! ! D286 D(46,45,163,65) 91.6406 -DE/DX = 0.0 ! ! D287 D(46,45,163,161) 113.7087 -DE/DX = 0.0 ! ! D288 D(27,46,47,48) 17.7999 -DE/DX = 0.0 ! ! D289 D(27,46,47,66) -178.9069 -DE/DX = 0.0 ! ! D290 D(27,46,47,166) -110.2378 -DE/DX = 0.0 ! ! D291 D(45,46,47,48) -137.9389 -DE/DX = 0.0 ! ! D292 D(45,46,47,66) 25.3543 -DE/DX = 0.0 ! ! D293 D(45,46,47,166) 94.0234 -DE/DX = 0.0 ! ! D294 D(46,47,48,49) 0.4153 -DE/DX = 0.0 ! ! D295 D(46,47,48,69) 161.2245 -DE/DX = 0.0 ! ! D296 D(66,47,48,49) -163.0167 -DE/DX = 0.0 ! ! D297 D(66,47,48,69) -2.2075 -DE/DX = 0.0 ! ! D298 D(166,47,48,49) 104.8464 -DE/DX = 0.0 ! ! D299 D(166,47,48,69) -94.3444 -DE/DX = 0.0 ! ! D300 D(46,47,66,65) -15.2896 -DE/DX = 0.0 ! ! D301 D(46,47,66,67) -179.249 -DE/DX = 0.0 ! ! D302 D(48,47,66,65) 147.9042 -DE/DX = 0.0 ! ! D303 D(48,47,66,67) -16.0552 -DE/DX = 0.0 ! ! D304 D(46,47,166,162) -173.6192 -DE/DX = 0.0 ! ! D305 D(48,47,166,162) 65.1208 -DE/DX = 0.0 ! ! D306 D(47,48,49,28) -18.9252 -DE/DX = 0.0 ! ! D307 D(47,48,49,50) 140.7531 -DE/DX = 0.0 ! ! D308 D(69,48,49,28) -179.6037 -DE/DX = 0.0 ! ! D309 D(69,48,49,50) -19.9254 -DE/DX = 0.0 ! ! D310 D(47,48,69,68) 20.4833 -DE/DX = 0.0 ! ! D311 D(47,48,69,70) -141.2204 -DE/DX = 0.0 ! ! D312 D(49,48,69,68) -178.7329 -DE/DX = 0.0 ! ! D313 D(49,48,69,70) 19.5634 -DE/DX = 0.0 ! ! D314 D(28,49,50,31) 1.0997 -DE/DX = 0.0 ! ! D315 D(28,49,50,51) 160.0706 -DE/DX = 0.0 ! ! D316 D(48,49,50,31) -158.7365 -DE/DX = 0.0 ! ! D317 D(48,49,50,51) 0.2343 -DE/DX = 0.0 ! ! D318 D(31,50,51,52) 19.41 -DE/DX = 0.0 ! ! D319 D(31,50,51,70) 178.5279 -DE/DX = 0.0 ! ! D320 D(49,50,51,52) -139.3246 -DE/DX = 0.0 ! ! D321 D(49,50,51,70) 19.7933 -DE/DX = 0.0 ! ! D322 D(50,51,52,53) 0.4559 -DE/DX = 0.0 ! ! D323 D(50,51,52,73) 159.1727 -DE/DX = 0.0 ! ! D324 D(70,51,52,53) -158.8257 -DE/DX = 0.0 ! ! D325 D(70,51,52,73) -0.1089 -DE/DX = 0.0 ! ! D326 D(50,51,70,69) -20.1943 -DE/DX = 0.0 ! ! D327 D(50,51,70,71) 179.2363 -DE/DX = 0.0 ! ! D328 D(52,51,70,69) 138.9885 -DE/DX = 0.0 ! ! D329 D(52,51,70,71) -21.581 -DE/DX = 0.0 ! ! D330 D(51,52,53,32) -20.0245 -DE/DX = 0.0 ! ! D331 D(51,52,53,54) 138.1915 -DE/DX = 0.0 ! ! D332 D(73,52,53,32) -178.5032 -DE/DX = 0.0 ! ! D333 D(73,52,53,54) -20.2871 -DE/DX = 0.0 ! ! D334 D(51,52,73,72) 21.784 -DE/DX = 0.0 ! ! D335 D(51,52,73,74) -138.2402 -DE/DX = 0.0 ! ! D336 D(53,52,73,72) -179.7005 -DE/DX = 0.0 ! ! D337 D(53,52,73,74) 20.2753 -DE/DX = 0.0 ! ! D338 D(32,53,54,35) 0.1918 -DE/DX = 0.0 ! ! D339 D(32,53,54,55) 158.3906 -DE/DX = 0.0 ! ! D340 D(52,53,54,35) -158.2616 -DE/DX = 0.0 ! ! D341 D(52,53,54,55) -0.0628 -DE/DX = 0.0 ! ! D342 D(35,54,55,56) 19.9939 -DE/DX = 0.0 ! ! D343 D(35,54,55,74) 178.351 -DE/DX = 0.0 ! ! D344 D(53,54,55,56) -137.917 -DE/DX = 0.0 ! ! D345 D(53,54,55,74) 20.4401 -DE/DX = 0.0 ! ! D346 D(54,55,56,57) -0.025 -DE/DX = 0.0 ! ! D347 D(54,55,56,77) 158.574 -DE/DX = 0.0 ! ! D348 D(74,55,56,57) -158.6163 -DE/DX = 0.0 ! ! D349 D(74,55,56,77) -0.0173 -DE/DX = 0.0 ! ! D350 D(54,55,74,73) -20.4718 -DE/DX = 0.0 ! ! D351 D(54,55,74,75) 179.751 -DE/DX = 0.0 ! ! D352 D(56,55,74,73) 137.9295 -DE/DX = 0.0 ! ! D353 D(56,55,74,75) -21.8477 -DE/DX = 0.0 ! ! D354 D(55,56,57,36) -19.9847 -DE/DX = 0.0 ! ! D355 D(55,56,57,58) 138.1142 -DE/DX = 0.0 ! ! D356 D(77,56,57,36) -178.3693 -DE/DX = 0.0 ! ! D357 D(77,56,57,58) -20.2703 -DE/DX = 0.0 ! ! D358 D(55,56,77,76) 21.9299 -DE/DX = 0.0 ! ! D359 D(55,56,77,78) -137.9975 -DE/DX = 0.0 ! ! D360 D(57,56,77,76) -179.6201 -DE/DX = 0.0 ! ! D361 D(57,56,77,78) 20.4525 -DE/DX = 0.0 ! ! D362 D(36,57,58,39) -0.4154 -DE/DX = 0.0 ! ! D363 D(36,57,58,59) 158.1876 -DE/DX = 0.0 ! ! D364 D(56,57,58,39) -158.7993 -DE/DX = 0.0 ! ! D365 D(56,57,58,59) -0.1964 -DE/DX = 0.0 ! ! D366 D(39,58,59,60) 19.8643 -DE/DX = 0.0 ! ! D367 D(39,58,59,78) 178.8795 -DE/DX = 0.0 ! ! D368 D(57,58,59,60) -138.5381 -DE/DX = 0.0 ! ! D369 D(57,58,59,78) 20.4771 -DE/DX = 0.0 ! ! D370 D(58,59,60,41) -0.6903 -DE/DX = 0.0 ! ! D371 D(58,59,60,61) 158.8903 -DE/DX = 0.0 ! ! D372 D(78,59,60,41) -159.8806 -DE/DX = 0.0 ! ! D373 D(78,59,60,61) -0.3001 -DE/DX = 0.0 ! ! D374 D(58,59,78,77) -20.3302 -DE/DX = 0.0 ! ! D375 D(58,59,78,79) 179.3056 -DE/DX = 0.0 ! ! D376 D(60,59,78,77) 138.7266 -DE/DX = 0.0 ! ! D377 D(60,59,78,79) -21.6376 -DE/DX = 0.0 ! ! D378 D(41,60,61,62) 19.171 -DE/DX = 0.0 ! ! D379 D(41,60,61,80) -178.3412 -DE/DX = 0.0 ! ! D380 D(59,60,61,62) -140.3237 -DE/DX = 0.0 ! ! D381 D(59,60,61,80) 22.164 -DE/DX = 0.0 ! ! D382 D(60,61,62,43) 0.5284 -DE/DX = 0.0 ! ! D383 D(60,61,62,63) 161.7747 -DE/DX = 0.0 ! ! D384 D(80,61,62,43) -161.8859 -DE/DX = 0.0 ! ! D385 D(80,61,62,63) -0.6396 -DE/DX = 0.0 ! ! D386 D(60,61,80,79) -22.1843 -DE/DX = 0.0 ! ! D387 D(60,61,80,81) 178.4399 -DE/DX = 0.0 ! ! D388 D(62,61,80,79) 140.3015 -DE/DX = 0.0 ! ! D389 D(62,61,80,81) -19.0743 -DE/DX = 0.0 ! ! D390 D(43,62,63,64) 19.4462 -DE/DX = 0.0 ! ! D391 D(43,62,63,82) -178.9958 -DE/DX = 0.0 ! ! D392 D(61,62,63,64) -141.6881 -DE/DX = 0.0 ! ! D393 D(61,62,63,82) 19.8699 -DE/DX = 0.0 ! ! D394 D(62,63,64,65) -7.193 -DE/DX = 0.0 ! ! D395 D(62,63,64,85) 157.7365 -DE/DX = 0.0 ! ! D396 D(82,63,64,65) -168.6387 -DE/DX = 0.0 ! ! D397 D(82,63,64,85) -3.7092 -DE/DX = 0.0 ! ! D398 D(62,63,82,81) -19.6736 -DE/DX = 0.0 ! ! D399 D(62,63,82,83) -178.9026 -DE/DX = 0.0 ! ! D400 D(64,63,82,81) 141.9019 -DE/DX = 0.0 ! ! D401 D(64,63,82,83) -17.3271 -DE/DX = 0.0 ! ! D402 D(63,64,65,44) -4.4593 -DE/DX = 0.0 ! ! D403 D(63,64,65,66) 125.7247 -DE/DX = 0.0 ! ! D404 D(63,64,65,161) -115.8957 -DE/DX = 0.0 ! ! D405 D(63,64,65,163) -111.4982 -DE/DX = 0.0 ! ! D406 D(63,64,65,164) -92.7518 -DE/DX = 0.0 ! ! D407 D(85,64,65,44) -169.3902 -DE/DX = 0.0 ! ! D408 D(85,64,65,66) -39.2062 -DE/DX = 0.0 ! ! D409 D(85,64,65,161) 79.1734 -DE/DX = 0.0 ! ! D410 D(85,64,65,163) 83.5709 -DE/DX = 0.0 ! ! D411 D(85,64,65,164) 102.3173 -DE/DX = 0.0 ! ! D412 D(63,64,85,84) 22.0905 -DE/DX = 0.0 ! ! D413 D(63,64,85,86) -135.112 -DE/DX = 0.0 ! ! D414 D(65,64,85,84) -172.4168 -DE/DX = 0.0 ! ! D415 D(65,64,85,86) 30.3807 -DE/DX = 0.0 ! ! D416 D(44,65,66,47) -16.0368 -DE/DX = 0.0 ! ! D417 D(44,65,66,67) 148.0185 -DE/DX = 0.0 ! ! D418 D(44,65,66,166) -92.4666 -DE/DX = 0.0 ! ! D419 D(64,65,66,47) -147.6561 -DE/DX = 0.0 ! ! D420 D(64,65,66,67) 16.3992 -DE/DX = 0.0 ! ! D421 D(64,65,66,166) 135.9141 -DE/DX = 0.0 ! ! D422 D(161,65,66,47) 95.7049 -DE/DX = 0.0 ! ! D423 D(161,65,66,67) -100.2398 -DE/DX = 0.0 ! ! D424 D(161,65,66,166) 19.2751 -DE/DX = 0.0 ! ! D425 D(163,65,66,47) 70.2407 -DE/DX = 0.0 ! ! D426 D(163,65,66,67) -125.704 -DE/DX = 0.0 ! ! D427 D(163,65,66,166) -6.1891 -DE/DX = 0.0 ! ! D428 D(164,65,66,47) 95.1942 -DE/DX = 0.0 ! ! D429 D(164,65,66,67) -100.7505 -DE/DX = 0.0 ! ! D430 D(164,65,66,166) 18.7644 -DE/DX = 0.0 ! ! D431 D(44,65,161,151) 176.0099 -DE/DX = 0.0 ! ! D432 D(64,65,161,151) -63.5029 -DE/DX = 0.0 ! ! D433 D(66,65,161,151) 57.507 -DE/DX = 0.0 ! ! D434 D(64,65,163,45) 145.4509 -DE/DX = 0.0 ! ! D435 D(66,65,163,45) -85.8246 -DE/DX = 0.0 ! ! D436 D(164,65,163,45) 118.6362 -DE/DX = 0.0 ! ! D437 D(47,66,67,68) 16.1041 -DE/DX = 0.0 ! ! D438 D(47,66,67,86) 179.1238 -DE/DX = 0.0 ! ! D439 D(65,66,67,68) -147.8995 -DE/DX = 0.0 ! ! D440 D(65,66,67,86) 15.1202 -DE/DX = 0.0 ! ! D441 D(166,66,67,68) 100.9591 -DE/DX = 0.0 ! ! D442 D(166,66,67,86) -96.0211 -DE/DX = 0.0 ! ! D443 D(65,66,166,162) -106.7306 -DE/DX = 0.0 ! ! D444 D(67,66,166,162) 18.1529 -DE/DX = 0.0 ! ! D445 D(66,67,68,69) 2.0921 -DE/DX = 0.0 ! ! D446 D(66,67,68,89) 162.7471 -DE/DX = 0.0 ! ! D447 D(86,67,68,69) -161.1529 -DE/DX = 0.0 ! ! D448 D(86,67,68,89) -0.498 -DE/DX = 0.0 ! ! D449 D(66,67,86,85) -25.7074 -DE/DX = 0.0 ! ! D450 D(66,67,86,87) 179.2007 -DE/DX = 0.0 ! ! D451 D(68,67,86,85) 137.4054 -DE/DX = 0.0 ! ! D452 D(68,67,86,87) -17.6864 -DE/DX = 0.0 ! ! D453 D(67,68,69,48) -20.4374 -DE/DX = 0.0 ! ! D454 D(67,68,69,70) 141.2443 -DE/DX = 0.0 ! ! D455 D(89,68,69,48) 178.9211 -DE/DX = 0.0 ! ! D456 D(89,68,69,70) -19.3972 -DE/DX = 0.0 ! ! D457 D(67,68,89,88) 18.9648 -DE/DX = 0.0 ! ! D458 D(67,68,89,90) -140.6968 -DE/DX = 0.0 ! ! D459 D(69,68,89,88) 179.5062 -DE/DX = 0.0 ! ! D460 D(69,68,89,90) 19.8445 -DE/DX = 0.0 ! ! D461 D(48,69,70,51) 0.4799 -DE/DX = 0.0 ! ! D462 D(48,69,70,71) 161.1962 -DE/DX = 0.0 ! ! D463 D(68,69,70,51) -161.2937 -DE/DX = 0.0 ! ! D464 D(68,69,70,71) -0.5773 -DE/DX = 0.0 ! ! D465 D(51,70,71,72) 21.568 -DE/DX = 0.0 ! ! D466 D(51,70,71,90) -179.3029 -DE/DX = 0.0 ! ! D467 D(69,70,71,72) -139.0109 -DE/DX = 0.0 ! ! D468 D(69,70,71,90) 20.1183 -DE/DX = 0.0 ! ! D469 D(70,71,72,73) 0.1258 -DE/DX = 0.0 ! ! D470 D(70,71,72,93) 158.8073 -DE/DX = 0.0 ! ! D471 D(90,71,72,73) -159.0918 -DE/DX = 0.0 ! ! D472 D(90,71,72,93) -0.4104 -DE/DX = 0.0 ! ! D473 D(70,71,90,89) -19.6364 -DE/DX = 0.0 ! ! D474 D(70,71,90,91) -178.5628 -DE/DX = 0.0 ! ! D475 D(72,71,90,89) 139.4191 -DE/DX = 0.0 ! ! D476 D(72,71,90,91) -19.5074 -DE/DX = 0.0 ! ! D477 D(71,72,73,52) -21.7975 -DE/DX = 0.0 ! ! D478 D(71,72,73,74) 138.2238 -DE/DX = 0.0 ! ! D479 D(93,72,73,52) 179.7239 -DE/DX = 0.0 ! ! D480 D(93,72,73,74) -20.2549 -DE/DX = 0.0 ! ! D481 D(71,72,93,92) 20.0427 -DE/DX = 0.0 ! ! D482 D(71,72,93,94) -138.2218 -DE/DX = 0.0 ! ! D483 D(73,72,93,92) 178.4925 -DE/DX = 0.0 ! ! D484 D(73,72,93,94) 20.228 -DE/DX = 0.0 ! ! D485 D(52,73,74,55) 0.1173 -DE/DX = 0.0 ! ! D486 D(52,73,74,75) 160.0811 -DE/DX = 0.0 ! ! D487 D(72,73,74,55) -160.0421 -DE/DX = 0.0 ! ! D488 D(72,73,74,75) -0.0783 -DE/DX = 0.0 ! ! D489 D(55,74,75,76) 21.8093 -DE/DX = 0.0 ! ! D490 D(55,74,75,94) -179.8165 -DE/DX = 0.0 ! ! D491 D(73,74,75,76) -137.9674 -DE/DX = 0.0 ! ! D492 D(73,74,75,94) 20.4069 -DE/DX = 0.0 ! ! D493 D(74,75,76,77) 0.0945 -DE/DX = 0.0 ! ! D494 D(74,75,76,97) 158.6395 -DE/DX = 0.0 ! ! D495 D(94,75,76,77) -158.4686 -DE/DX = 0.0 ! ! D496 D(94,75,76,97) 0.0764 -DE/DX = 0.0 ! ! D497 D(74,75,94,93) -20.4173 -DE/DX = 0.0 ! ! D498 D(74,75,94,95) -178.3816 -DE/DX = 0.0 ! ! D499 D(76,75,94,93) 137.9176 -DE/DX = 0.0 ! ! D500 D(76,75,94,95) -20.0467 -DE/DX = 0.0 ! ! D501 D(75,76,77,56) -21.9693 -DE/DX = 0.0 ! ! D502 D(75,76,77,78) 137.9563 -DE/DX = 0.0 ! ! D503 D(97,76,77,56) 179.6341 -DE/DX = 0.0 ! ! D504 D(97,76,77,78) -20.4404 -DE/DX = 0.0 ! ! D505 D(75,76,97,96) 19.9873 -DE/DX = 0.0 ! ! D506 D(75,76,97,98) -138.131 -DE/DX = 0.0 ! ! D507 D(77,76,97,96) 178.3167 -DE/DX = 0.0 ! ! D508 D(77,76,97,98) 20.1983 -DE/DX = 0.0 ! ! D509 D(56,77,78,59) -0.1553 -DE/DX = 0.0 ! ! D510 D(56,77,78,79) 160.293 -DE/DX = 0.0 ! ! D511 D(76,77,78,59) -160.2656 -DE/DX = 0.0 ! ! D512 D(76,77,78,79) 0.1826 -DE/DX = 0.0 ! ! D513 D(59,78,79,80) 21.6181 -DE/DX = 0.0 ! ! D514 D(59,78,79,98) -179.3144 -DE/DX = 0.0 ! ! D515 D(77,78,79,80) -138.7458 -DE/DX = 0.0 ! ! D516 D(77,78,79,98) 20.3217 -DE/DX = 0.0 ! ! D517 D(78,79,80,61) 0.3403 -DE/DX = 0.0 ! ! D518 D(78,79,80,81) 159.7988 -DE/DX = 0.0 ! ! D519 D(98,79,80,61) -158.8576 -DE/DX = 0.0 ! ! D520 D(98,79,80,81) 0.6009 -DE/DX = 0.0 ! ! D521 D(78,79,98,97) -20.5289 -DE/DX = 0.0 ! ! D522 D(78,79,98,99) -178.8731 -DE/DX = 0.0 ! ! D523 D(80,79,98,97) 138.4992 -DE/DX = 0.0 ! ! D524 D(80,79,98,99) -19.845 -DE/DX = 0.0 ! ! D525 D(61,80,81,82) 19.2211 -DE/DX = 0.0 ! ! D526 D(61,80,81,100) 178.4418 -DE/DX = 0.0 ! ! D527 D(79,80,81,82) -140.1145 -DE/DX = 0.0 ! ! D528 D(79,80,81,100) 19.1061 -DE/DX = 0.0 ! ! D529 D(80,81,82,63) 0.1265 -DE/DX = 0.0 ! ! D530 D(80,81,82,83) 159.6045 -DE/DX = 0.0 ! ! D531 D(100,81,82,63) -159.2746 -DE/DX = 0.0 ! ! D532 D(100,81,82,83) 0.2034 -DE/DX = 0.0 ! ! D533 D(80,81,100,99) -19.6082 -DE/DX = 0.0 ! ! D534 D(80,81,100,101) 179.2711 -DE/DX = 0.0 ! ! D535 D(82,81,100,99) 139.6389 -DE/DX = 0.0 ! ! D536 D(82,81,100,101) -21.4818 -DE/DX = 0.0 ! ! D537 D(63,82,83,84) 19.9225 -DE/DX = 0.0 ! ! D538 D(63,82,83,102) -179.3498 -DE/DX = 0.0 ! ! D539 D(81,82,83,84) -139.5476 -DE/DX = 0.0 ! ! D540 D(81,82,83,102) 21.1801 -DE/DX = 0.0 ! ! D541 D(82,83,84,85) -1.7604 -DE/DX = 0.0 ! ! D542 D(82,83,84,105) 160.5409 -DE/DX = 0.0 ! ! D543 D(102,83,84,85) -162.8184 -DE/DX = 0.0 ! ! D544 D(102,83,84,105) -0.517 -DE/DX = 0.0 ! ! D545 D(82,83,102,101) -21.2461 -DE/DX = 0.0 ! ! D546 D(82,83,102,103) 177.4859 -DE/DX = 0.0 ! ! D547 D(84,83,102,101) 139.4296 -DE/DX = 0.0 ! ! D548 D(84,83,102,103) -21.8383 -DE/DX = 0.0 ! ! D549 D(83,84,85,64) -19.4698 -DE/DX = 0.0 ! ! D550 D(83,84,85,86) 137.8746 -DE/DX = 0.0 ! ! D551 D(105,84,85,64) 178.5025 -DE/DX = 0.0 ! ! D552 D(105,84,85,86) -24.1531 -DE/DX = 0.0 ! ! D553 D(83,84,105,104) 22.489 -DE/DX = 0.0 ! ! D554 D(83,84,105,106) -138.4167 -DE/DX = 0.0 ! ! D555 D(85,84,105,104) -175.3843 -DE/DX = 0.0 ! ! D556 D(85,84,105,106) 23.71 -DE/DX = 0.0 ! ! D557 D(64,85,86,67) 2.718 -DE/DX = 0.0 ! ! D558 D(64,85,86,87) 158.2275 -DE/DX = 0.0 ! ! D559 D(84,85,86,67) -154.9244 -DE/DX = 0.0 ! ! D560 D(84,85,86,87) 0.585 -DE/DX = 0.0 ! ! D561 D(67,86,87,88) 17.53 -DE/DX = 0.0 ! ! D562 D(67,86,87,106) 178.3892 -DE/DX = 0.0 ! ! D563 D(85,86,87,88) -137.5376 -DE/DX = 0.0 ! ! D564 D(85,86,87,106) 23.3216 -DE/DX = 0.0 ! ! D565 D(86,87,88,89) 0.947 -DE/DX = 0.0 ! ! D566 D(86,87,88,109) 162.2247 -DE/DX = 0.0 ! ! D567 D(106,87,88,89) -160.2975 -DE/DX = 0.0 ! ! D568 D(106,87,88,109) 0.9801 -DE/DX = 0.0 ! ! D569 D(86,87,106,105) -23.7616 -DE/DX = 0.0 ! ! D570 D(86,87,106,107) 175.9559 -DE/DX = 0.0 ! ! D571 D(88,87,106,105) 137.3695 -DE/DX = 0.0 ! ! D572 D(88,87,106,107) -22.9131 -DE/DX = 0.0 ! ! D573 D(87,88,89,68) -19.1534 -DE/DX = 0.0 ! ! D574 D(87,88,89,90) 140.5417 -DE/DX = 0.0 ! ! D575 D(109,88,89,68) 179.756 -DE/DX = 0.0 ! ! D576 D(109,88,89,90) -20.5489 -DE/DX = 0.0 ! ! D577 D(87,88,109,108) 21.6659 -DE/DX = 0.0 ! ! D578 D(87,88,109,110) -139.8959 -DE/DX = 0.0 ! ! D579 D(89,88,109,108) -177.266 -DE/DX = 0.0 ! ! D580 D(89,88,109,110) 21.1721 -DE/DX = 0.0 ! ! D581 D(68,89,90,71) -0.3363 -DE/DX = 0.0 ! ! D582 D(68,89,90,91) 158.8072 -DE/DX = 0.0 ! ! D583 D(88,89,90,71) -160.1575 -DE/DX = 0.0 ! ! D584 D(88,89,90,91) -1.0139 -DE/DX = 0.0 ! ! D585 D(71,90,91,92) 19.8041 -DE/DX = 0.0 ! ! D586 D(71,90,91,110) -179.0096 -DE/DX = 0.0 ! ! D587 D(89,90,91,92) -139.2248 -DE/DX = 0.0 ! ! D588 D(89,90,91,110) 21.9615 -DE/DX = 0.0 ! ! D589 D(90,91,92,93) -0.1472 -DE/DX = 0.0 ! ! D590 D(90,91,92,113) 160.8747 -DE/DX = 0.0 ! ! D591 D(110,91,92,93) -161.54 -DE/DX = 0.0 ! ! D592 D(110,91,92,113) -0.5181 -DE/DX = 0.0 ! ! D593 D(90,91,110,109) -21.247 -DE/DX = 0.0 ! ! D594 D(90,91,110,111) 177.0787 -DE/DX = 0.0 ! ! D595 D(92,91,110,109) 139.9689 -DE/DX = 0.0 ! ! D596 D(92,91,110,111) -21.7055 -DE/DX = 0.0 ! ! D597 D(91,92,93,72) -19.8219 -DE/DX = 0.0 ! ! D598 D(91,92,93,94) 138.5106 -DE/DX = 0.0 ! ! D599 D(113,92,93,72) 179.4392 -DE/DX = 0.0 ! ! D600 D(113,92,93,94) -22.2282 -DE/DX = 0.0 ! ! D601 D(91,92,113,112) 22.3411 -DE/DX = 0.0 ! ! D602 D(91,92,113,114) -138.6045 -DE/DX = 0.0 ! ! D603 D(93,92,113,112) -176.8136 -DE/DX = 0.0 ! ! D604 D(93,92,113,114) 22.2409 -DE/DX = 0.0 ! ! D605 D(72,93,94,75) 0.0985 -DE/DX = 0.0 ! ! D606 D(72,93,94,95) 158.3499 -DE/DX = 0.0 ! ! D607 D(92,93,94,75) -158.3987 -DE/DX = 0.0 ! ! D608 D(92,93,94,95) -0.1473 -DE/DX = 0.0 ! ! D609 D(75,94,95,96) 20.0032 -DE/DX = 0.0 ! ! D610 D(75,94,95,114) -179.4642 -DE/DX = 0.0 ! ! D611 D(93,94,95,96) -138.0755 -DE/DX = 0.0 ! ! D612 D(93,94,95,114) 22.4572 -DE/DX = 0.0 ! ! D613 D(94,95,96,97) 0.1037 -DE/DX = 0.0 ! ! D614 D(94,95,96,117) 161.0002 -DE/DX = 0.0 ! ! D615 D(114,95,96,97) -160.7142 -DE/DX = 0.0 ! ! D616 D(114,95,96,117) 0.1822 -DE/DX = 0.0 ! ! D617 D(94,95,114,113) -22.3761 -DE/DX = 0.0 ! ! D618 D(94,95,114,115) 176.8709 -DE/DX = 0.0 ! ! D619 D(96,95,114,113) 138.2451 -DE/DX = 0.0 ! ! D620 D(96,95,114,115) -22.5079 -DE/DX = 0.0 ! ! D621 D(95,96,97,76) -20.1156 -DE/DX = 0.0 ! ! D622 D(95,96,97,98) 138.1322 -DE/DX = 0.0 ! ! D623 D(117,96,97,76) 179.2506 -DE/DX = 0.0 ! ! D624 D(117,96,97,98) -22.5016 -DE/DX = 0.0 ! ! D625 D(95,96,117,116) 22.3458 -DE/DX = 0.0 ! ! D626 D(95,96,117,118) -138.5605 -DE/DX = 0.0 ! ! D627 D(97,96,117,116) -176.957 -DE/DX = 0.0 ! ! D628 D(97,96,117,118) 22.1367 -DE/DX = 0.0 ! ! D629 D(76,97,98,79) 0.2865 -DE/DX = 0.0 ! ! D630 D(76,97,98,99) 158.8329 -DE/DX = 0.0 ! ! D631 D(96,97,98,79) -158.1171 -DE/DX = 0.0 ! ! D632 D(96,97,98,99) 0.4294 -DE/DX = 0.0 ! ! D633 D(79,98,99,100) 19.3893 -DE/DX = 0.0 ! ! D634 D(79,98,99,118) -179.6425 -DE/DX = 0.0 ! ! D635 D(97,98,99,100) -138.9981 -DE/DX = 0.0 ! ! D636 D(97,98,99,118) 21.9701 -DE/DX = 0.0 ! ! D637 D(98,99,100,81) 0.3287 -DE/DX = 0.0 ! ! D638 D(98,99,100,101) 161.7066 -DE/DX = 0.0 ! ! D639 D(118,99,100,81) -160.8903 -DE/DX = 0.0 ! ! D640 D(118,99,100,101) 0.4876 -DE/DX = 0.0 ! ! D641 D(98,99,118,117) -22.2602 -DE/DX = 0.0 ! ! D642 D(98,99,118,119) 176.7678 -DE/DX = 0.0 ! ! D643 D(100,99,118,117) 138.7919 -DE/DX = 0.0 ! ! D644 D(100,99,118,119) -22.18 -DE/DX = 0.0 ! ! D645 D(81,100,101,102) 21.3211 -DE/DX = 0.0 ! ! D646 D(81,100,101,120) -177.3045 -DE/DX = 0.0 ! ! D647 D(99,100,101,102) -139.8631 -DE/DX = 0.0 ! ! D648 D(99,100,101,120) 21.5113 -DE/DX = 0.0 ! ! D649 D(100,101,102,83) -0.0992 -DE/DX = 0.0 ! ! D650 D(100,101,102,103) 161.2263 -DE/DX = 0.0 ! ! D651 D(120,101,102,83) -161.5676 -DE/DX = 0.0 ! ! D652 D(120,101,102,103) -0.2422 -DE/DX = 0.0 ! ! D653 D(100,101,120,119) -21.7387 -DE/DX = 0.0 ! ! D654 D(100,101,120,121) 178.4061 -DE/DX = 0.0 ! ! D655 D(102,101,120,119) 139.4005 -DE/DX = 0.0 ! ! D656 D(102,101,120,121) -20.4548 -DE/DX = 0.0 ! ! D657 D(83,102,103,104) 22.1128 -DE/DX = 0.0 ! ! D658 D(83,102,103,122) -178.2134 -DE/DX = 0.0 ! ! D659 D(101,102,103,104) -138.9143 -DE/DX = 0.0 ! ! D660 D(101,102,103,122) 20.7595 -DE/DX = 0.0 ! ! D661 D(102,103,104,105) -0.2951 -DE/DX = 0.0 ! ! D662 D(102,103,104,123) 158.0215 -DE/DX = 0.0 ! ! D663 D(122,103,104,105) -158.8191 -DE/DX = 0.0 ! ! D664 D(122,103,104,123) -0.5025 -DE/DX = 0.0 ! ! D665 D(102,103,122,121) -20.8398 -DE/DX = 0.0 ! ! D666 D(102,103,122,131) 168.2738 -DE/DX = 0.0 ! ! D667 D(104,103,122,121) 137.9428 -DE/DX = 0.0 ! ! D668 D(104,103,122,131) -32.9436 -DE/DX = 0.0 ! ! D669 D(103,104,105,84) -21.9675 -DE/DX = 0.0 ! ! D670 D(103,104,105,106) 138.6148 -DE/DX = 0.0 ! ! D671 D(123,104,105,84) 178.5533 -DE/DX = 0.0 ! ! D672 D(123,104,105,106) -20.8644 -DE/DX = 0.0 ! ! D673 D(103,104,123,124) -137.411 -DE/DX = 0.0 ! ! D674 D(103,104,123,133) 33.3089 -DE/DX = 0.0 ! ! D675 D(105,104,123,124) 21.1968 -DE/DX = 0.0 ! ! D676 D(105,104,123,133) -168.0833 -DE/DX = 0.0 ! ! D677 D(84,105,106,87) 0.2408 -DE/DX = 0.0 ! ! D678 D(84,105,106,107) 160.7 -DE/DX = 0.0 ! ! D679 D(104,105,106,87) -160.7136 -DE/DX = 0.0 ! ! D680 D(104,105,106,107) -0.2544 -DE/DX = 0.0 ! ! D681 D(87,106,107,108) 22.0787 -DE/DX = 0.0 ! ! D682 D(87,106,107,124) -178.6954 -DE/DX = 0.0 ! ! D683 D(105,106,107,108) -137.9562 -DE/DX = 0.0 ! ! D684 D(105,106,107,124) 21.2697 -DE/DX = 0.0 ! ! D685 D(106,107,108,109) 0.5631 -DE/DX = 0.0 ! ! D686 D(106,107,108,125) 158.8864 -DE/DX = 0.0 ! ! D687 D(124,107,108,109) -157.5573 -DE/DX = 0.0 ! ! D688 D(124,107,108,125) 0.7659 -DE/DX = 0.0 ! ! D689 D(106,107,124,123) -21.4591 -DE/DX = 0.0 ! ! D690 D(106,107,124,134) 167.9745 -DE/DX = 0.0 ! ! D691 D(108,107,124,123) 136.9501 -DE/DX = 0.0 ! ! D692 D(108,107,124,134) -33.6163 -DE/DX = 0.0 ! ! D693 D(107,108,109,88) -22.3221 -DE/DX = 0.0 ! ! D694 D(107,108,109,110) 139.0533 -DE/DX = 0.0 ! ! D695 D(125,108,109,88) 178.2201 -DE/DX = 0.0 ! ! D696 D(125,108,109,110) -20.4044 -DE/DX = 0.0 ! ! D697 D(107,108,125,126) -137.696 -DE/DX = 0.0 ! ! D698 D(107,108,125,135) 33.1599 -DE/DX = 0.0 ! ! D699 D(109,108,125,126) 20.8472 -DE/DX = 0.0 ! ! D700 D(109,108,125,135) -168.297 -DE/DX = 0.0 ! ! D701 D(88,109,110,91) -0.3022 -DE/DX = 0.0 ! ! D702 D(88,109,110,111) 161.4277 -DE/DX = 0.0 ! ! D703 D(108,109,110,91) -161.9646 -DE/DX = 0.0 ! ! D704 D(108,109,110,111) -0.2348 -DE/DX = 0.0 ! ! D705 D(91,110,111,112) 22.0126 -DE/DX = 0.0 ! ! D706 D(91,110,111,126) -177.8321 -DE/DX = 0.0 ! ! D707 D(109,110,111,112) -139.4539 -DE/DX = 0.0 ! ! D708 D(109,110,111,126) 20.7014 -DE/DX = 0.0 ! ! D709 D(110,111,112,113) -0.3279 -DE/DX = 0.0 ! ! D710 D(110,111,112,127) 158.3472 -DE/DX = 0.0 ! ! D711 D(126,111,112,113) -159.3362 -DE/DX = 0.0 ! ! D712 D(126,111,112,127) -0.6611 -DE/DX = 0.0 ! ! D713 D(110,111,126,125) -20.7948 -DE/DX = 0.0 ! ! D714 D(110,111,126,136) 168.1934 -DE/DX = 0.0 ! ! D715 D(112,111,126,125) 138.4748 -DE/DX = 0.0 ! ! D716 D(112,111,126,136) -32.5371 -DE/DX = 0.0 ! ! D717 D(111,112,113,92) -21.8165 -DE/DX = 0.0 ! ! D718 D(111,112,113,114) 138.8827 -DE/DX = 0.0 ! ! D719 D(127,112,113,92) 178.3778 -DE/DX = 0.0 ! ! D720 D(127,112,113,114) -20.9229 -DE/DX = 0.0 ! ! D721 D(111,112,127,128) -137.7054 -DE/DX = 0.0 ! ! D722 D(111,112,127,137) 33.0849 -DE/DX = 0.0 ! ! D723 D(113,112,127,128) 21.2615 -DE/DX = 0.0 ! ! D724 D(113,112,127,137) -167.9483 -DE/DX = 0.0 ! ! D725 D(92,113,114,95) 0.0221 -DE/DX = 0.0 ! ! D726 D(92,113,114,115) 160.8761 -DE/DX = 0.0 ! ! D727 D(112,113,114,95) -161.0054 -DE/DX = 0.0 ! ! D728 D(112,113,114,115) -0.1514 -DE/DX = 0.0 ! ! D729 D(95,114,115,116) 22.2021 -DE/DX = 0.0 ! ! D730 D(95,114,115,128) -178.3116 -DE/DX = 0.0 ! ! D731 D(113,114,115,116) -138.3331 -DE/DX = 0.0 ! ! D732 D(113,114,115,128) 21.1532 -DE/DX = 0.0 ! ! D733 D(114,115,116,117) 0.2244 -DE/DX = 0.0 ! ! D734 D(114,115,116,129) 158.6007 -DE/DX = 0.0 ! ! D735 D(128,115,116,117) -158.1297 -DE/DX = 0.0 ! ! D736 D(128,115,116,129) 0.2467 -DE/DX = 0.0 ! ! D737 D(114,115,128,127) -21.3575 -DE/DX = 0.0 ! ! D738 D(114,115,128,138) 167.8632 -DE/DX = 0.0 ! ! D739 D(116,115,128,127) 137.2701 -DE/DX = 0.0 ! ! D740 D(116,115,128,138) -33.5091 -DE/DX = 0.0 ! ! D741 D(115,116,117,96) -22.4432 -DE/DX = 0.0 ! ! D742 D(115,116,117,118) 138.2572 -DE/DX = 0.0 ! ! D743 D(129,116,117,96) 178.0343 -DE/DX = 0.0 ! ! D744 D(129,116,117,118) -21.2653 -DE/DX = 0.0 ! ! D745 D(115,116,129,130) -137.2947 -DE/DX = 0.0 ! ! D746 D(115,116,129,139) 33.5934 -DE/DX = 0.0 ! ! D747 D(117,116,129,130) 21.3445 -DE/DX = 0.0 ! ! D748 D(117,116,129,139) -167.7674 -DE/DX = 0.0 ! ! D749 D(96,117,118,99) 0.2454 -DE/DX = 0.0 ! ! D750 D(96,117,118,119) 161.3108 -DE/DX = 0.0 ! ! D751 D(116,117,118,99) -160.7562 -DE/DX = 0.0 ! ! D752 D(116,117,118,119) 0.3091 -DE/DX = 0.0 ! ! D753 D(99,118,119,120) 21.7419 -DE/DX = 0.0 ! ! D754 D(99,118,119,130) -178.4329 -DE/DX = 0.0 ! ! D755 D(117,118,119,120) -138.987 -DE/DX = 0.0 ! ! D756 D(117,118,119,130) 20.8382 -DE/DX = 0.0 ! ! D757 D(118,119,120,101) 0.1524 -DE/DX = 0.0 ! ! D758 D(118,119,120,121) 158.862 -DE/DX = 0.0 ! ! D759 D(130,119,120,101) -158.5449 -DE/DX = 0.0 ! ! D760 D(130,119,120,121) 0.1646 -DE/DX = 0.0 ! ! D761 D(118,119,130,129) -21.302 -DE/DX = 0.0 ! ! D762 D(118,119,130,140) 167.8736 -DE/DX = 0.0 ! ! D763 D(120,119,130,129) 137.6745 -DE/DX = 0.0 ! ! D764 D(120,119,130,140) -33.1498 -DE/DX = 0.0 ! ! D765 D(101,120,121,122) 20.8893 -DE/DX = 0.0 ! ! D766 D(101,120,121,132) -168.2747 -DE/DX = 0.0 ! ! D767 D(119,120,121,122) -138.0925 -DE/DX = 0.0 ! ! D768 D(119,120,121,132) 32.7434 -DE/DX = 0.0 ! ! D769 D(120,121,122,103) -0.123 -DE/DX = 0.0 ! ! D770 D(120,121,122,131) 170.8536 -DE/DX = 0.0 ! ! D771 D(132,121,122,103) -171.0527 -DE/DX = 0.0 ! ! D772 D(132,121,122,131) -0.0761 -DE/DX = 0.0 ! ! D773 D(104,123,124,107) 0.0494 -DE/DX = 0.0 ! ! D774 D(104,123,124,134) 170.7057 -DE/DX = 0.0 ! ! D775 D(133,123,124,107) -170.7656 -DE/DX = 0.0 ! ! D776 D(133,123,124,134) -0.1093 -DE/DX = 0.0 ! ! D777 D(108,125,126,111) -0.089 -DE/DX = 0.0 ! ! D778 D(108,125,126,136) 171.0106 -DE/DX = 0.0 ! ! D779 D(135,125,126,111) -171.0364 -DE/DX = 0.0 ! ! D780 D(135,125,126,136) 0.0631 -DE/DX = 0.0 ! ! D781 D(112,127,128,115) 0.0015 -DE/DX = 0.0 ! ! D782 D(112,127,128,138) 170.8664 -DE/DX = 0.0 ! ! D783 D(137,127,128,115) -170.878 -DE/DX = 0.0 ! ! D784 D(137,127,128,138) -0.0131 -DE/DX = 0.0 ! ! D785 D(116,129,130,119) 0.0782 -DE/DX = 0.0 ! ! D786 D(116,129,130,140) 170.9895 -DE/DX = 0.0 ! ! D787 D(139,129,130,119) -170.8969 -DE/DX = 0.0 ! ! D788 D(139,129,130,140) 0.0144 -DE/DX = 0.0 ! ! D789 D(156,151,152,153) -3.0767 -DE/DX = 0.0 ! ! D790 D(156,151,152,162) 179.4196 -DE/DX = 0.0 ! ! D791 D(161,151,152,153) 171.7939 -DE/DX = 0.0 ! ! D792 D(161,151,152,162) -5.7098 -DE/DX = 0.0 ! ! D793 D(152,151,156,155) 0.0424 -DE/DX = 0.0 ! ! D794 D(152,151,156,160) -179.2647 -DE/DX = 0.0 ! ! D795 D(161,151,156,155) -174.873 -DE/DX = 0.0 ! ! D796 D(161,151,156,160) 5.8199 -DE/DX = 0.0 ! ! D797 D(152,151,161,65) -76.2286 -DE/DX = 0.0 ! ! D798 D(152,151,161,163) 35.4396 -DE/DX = 0.0 ! ! D799 D(152,151,161,164) 168.8691 -DE/DX = 0.0 ! ! D800 D(156,151,161,65) 98.5489 -DE/DX = 0.0 ! ! D801 D(156,151,161,163) -149.7829 -DE/DX = 0.0 ! ! D802 D(156,151,161,164) -16.3534 -DE/DX = 0.0 ! ! D803 D(151,152,153,154) 3.8765 -DE/DX = 0.0 ! ! D804 D(151,152,153,157) -177.6956 -DE/DX = 0.0 ! ! D805 D(162,152,153,154) -178.5517 -DE/DX = 0.0 ! ! D806 D(162,152,153,157) -0.1239 -DE/DX = 0.0 ! ! D807 D(151,152,162,165) 174.9011 -DE/DX = 0.0 ! ! D808 D(151,152,162,166) -9.9205 -DE/DX = 0.0 ! ! D809 D(153,152,162,165) -2.5443 -DE/DX = 0.0 ! ! D810 D(153,152,162,166) 172.6341 -DE/DX = 0.0 ! ! D811 D(152,153,154,155) -1.5542 -DE/DX = 0.0 ! ! D812 D(152,153,154,158) 178.6203 -DE/DX = 0.0 ! ! D813 D(157,153,154,155) -179.9414 -DE/DX = 0.0 ! ! D814 D(157,153,154,158) 0.2331 -DE/DX = 0.0 ! ! D815 D(153,154,155,156) -1.651 -DE/DX = 0.0 ! ! D816 D(153,154,155,159) 179.3369 -DE/DX = 0.0 ! ! D817 D(158,154,155,156) 178.1755 -DE/DX = 0.0 ! ! D818 D(158,154,155,159) -0.8366 -DE/DX = 0.0 ! ! D819 D(154,155,156,151) 2.3905 -DE/DX = 0.0 ! ! D820 D(154,155,156,160) -178.3139 -DE/DX = 0.0 ! ! D821 D(159,155,156,151) -178.6018 -DE/DX = 0.0 ! ! D822 D(159,155,156,160) 0.6937 -DE/DX = 0.0 ! ! D823 D(151,161,163,44) -147.7379 -DE/DX = 0.0 ! ! D824 D(151,161,163,45) -144.1389 -DE/DX = 0.0 ! ! D825 D(164,161,163,44) 77.2922 -DE/DX = 0.0 ! ! D826 D(164,161,163,45) 80.8911 -DE/DX = 0.0 ! ! D827 D(152,162,166,47) 95.7278 -DE/DX = 0.0 ! ! D828 D(152,162,166,66) 73.0788 -DE/DX = 0.0 ! ! D829 D(165,162,166,47) -88.9146 -DE/DX = 0.0 ! ! 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