Entering Gaussian System, Link 0=g03 Initial command: /opt/gaussian03amd/g03/l1.exe /scratch/Gau-26427.inp -scrdir=/scratch/ Entering Link 1 = /opt/gaussian03amd/g03/l1.exe PID= 26428. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 03, Revision C.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: AM64L-G03RevC.02 12-Jun-2004 27-Aug-2005 ****************************************** %chk=14annCsBig.chk ---------------------------------------------------------------- # BHandHLYP/6-311+g(d,p) guess=read geom=checkpoint freq=noraman ---------------------------------------------------------------- 1/10=4,29=2,30=1,38=1/1,3; 2/40=1/2; 3/5=4,6=6,7=111,11=2,16=1,25=1,30=1,74=-3/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 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; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; -------------- [14]annulne Cs -------------- Redundant internal coordinates taken from checkpoint file: 14annCsBig.chk Charge = 0 Multiplicity = 1 C,0,1.4268416079,-0.8614496306,2.6480067455 H,0,1.4052006916,-0.9543944474,3.7234167117 C,0,2.6376150248,-0.8053913566,2.0401593215 H,0,3.5069474369,-0.9754511438,2.6566578217 C,0,2.8942922405,-0.5634823319,0.6389786417 H,0,3.7993049065,-0.9945210331,0.233660131 C,0,2.0830655289,0.1348716593,-0.1808775758 H,0,1.2536083429,0.6396173283,0.2758338352 C,0,0.1790424914,-0.7998681823,1.9503944226 H,0,0.2480517569,-1.043715817,0.9064534372 C,0,-1.0153224726,-0.3829244183,2.4140794834 H,0,-1.1137993649,-0.1288914025,3.4586181873 C,0,2.1599424702,0.198705165,-1.6110212066 H,0,3.0718162105,-0.1411921802,-2.0772793648 C,0,1.1097518029,0.5104660206,-2.4099999841 H,0,1.2320926492,0.4049503531,-3.476930045 C,0,-2.1371066556,-0.0499102261,1.5606327875 H,0,-2.9804112629,0.4252332346,2.0385110214 C,0,-2.1010005137,-0.123011893,0.2157513437 H,0,-1.2487258644,-0.599380625,-0.2322860233 C,0,-0.2030677767,0.8135359224,-1.920154119 H,0,-0.2744466725,1.0932375649,-0.8867012796 C,0,-1.3622640242,0.7001240439,-2.5993839016 H,0,-1.3266407702,0.5271733217,-3.6661286762 C,0,-3.0090389123,0.4553911578,-0.7267846187 H,0,-4.0194606796,0.6559770051,-0.403633209 C,0,-2.6761468753,0.7720583465,-2.002518945 H,0,-3.4731609964,1.096672181,-2.6537669191 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0796 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3559 calculate D2E/DX2 analytically ! ! R3 R(1,9) 1.4309 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0792 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.4449 calculate D2E/DX2 analytically ! ! R6 R(5,6) 1.0813 calculate D2E/DX2 analytically ! ! R7 R(5,7) 1.3483 calculate D2E/DX2 analytically ! ! R8 R(7,8) 1.073 calculate D2E/DX2 analytically ! ! R9 R(7,13) 1.4336 calculate D2E/DX2 analytically ! ! R10 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R11 R(9,11) 1.3474 calculate D2E/DX2 analytically ! ! R12 R(11,12) 1.0795 calculate D2E/DX2 analytically ! ! R13 R(11,17) 1.4483 calculate D2E/DX2 analytically ! ! R14 R(13,14) 1.0791 calculate D2E/DX2 analytically ! ! R15 R(13,15) 1.3559 calculate D2E/DX2 analytically ! ! R16 R(15,16) 1.0791 calculate D2E/DX2 analytically ! ! R17 R(15,21) 1.4336 calculate D2E/DX2 analytically ! ! R18 R(17,18) 1.0795 calculate D2E/DX2 analytically ! ! R19 R(17,19) 1.3474 calculate D2E/DX2 analytically ! ! R20 R(19,20) 1.0743 calculate D2E/DX2 analytically ! ! R21 R(19,25) 1.4309 calculate D2E/DX2 analytically ! ! R22 R(21,22) 1.073 calculate D2E/DX2 analytically ! ! R23 R(21,23) 1.3483 calculate D2E/DX2 analytically ! ! R24 R(23,24) 1.0813 calculate D2E/DX2 analytically ! ! R25 R(23,27) 1.4449 calculate D2E/DX2 analytically ! ! R26 R(25,26) 1.0796 calculate D2E/DX2 analytically ! ! R27 R(25,27) 1.3559 calculate D2E/DX2 analytically ! ! R28 R(27,28) 1.0792 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 117.9036 calculate D2E/DX2 analytically ! ! A2 A(2,1,9) 118.1546 calculate D2E/DX2 analytically ! ! A3 A(3,1,9) 123.9413 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 117.1731 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 126.8891 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 115.9283 calculate D2E/DX2 analytically ! ! A7 A(3,5,6) 116.4529 calculate D2E/DX2 analytically ! ! A8 A(3,5,7) 124.7154 calculate D2E/DX2 analytically ! ! A9 A(6,5,7) 118.8245 calculate D2E/DX2 analytically ! ! A10 A(5,7,8) 116.7389 calculate D2E/DX2 analytically ! ! A11 A(5,7,13) 126.6825 calculate D2E/DX2 analytically ! ! A12 A(8,7,13) 116.4302 calculate D2E/DX2 analytically ! ! A13 A(1,9,10) 114.0785 calculate D2E/DX2 analytically ! ! A14 A(1,9,11) 128.211 calculate D2E/DX2 analytically ! ! A15 A(10,9,11) 117.4917 calculate D2E/DX2 analytically ! ! A16 A(9,11,12) 119.1236 calculate D2E/DX2 analytically ! ! A17 A(9,11,17) 123.7073 calculate D2E/DX2 analytically ! ! A18 A(12,11,17) 116.4501 calculate D2E/DX2 analytically ! ! A19 A(7,13,14) 117.5371 calculate D2E/DX2 analytically ! ! A20 A(7,13,15) 123.8163 calculate D2E/DX2 analytically ! ! A21 A(14,13,15) 118.1853 calculate D2E/DX2 analytically ! ! A22 A(13,15,16) 118.1853 calculate D2E/DX2 analytically ! ! A23 A(13,15,21) 123.8163 calculate D2E/DX2 analytically ! ! A24 A(16,15,21) 117.5371 calculate D2E/DX2 analytically ! ! A25 A(11,17,18) 116.4501 calculate D2E/DX2 analytically ! ! A26 A(11,17,19) 123.7073 calculate D2E/DX2 analytically ! ! A27 A(18,17,19) 119.1236 calculate D2E/DX2 analytically ! ! A28 A(17,19,20) 117.4917 calculate D2E/DX2 analytically ! ! A29 A(17,19,25) 128.211 calculate D2E/DX2 analytically ! ! A30 A(20,19,25) 114.0785 calculate D2E/DX2 analytically ! ! A31 A(15,21,22) 116.4302 calculate D2E/DX2 analytically ! ! A32 A(15,21,23) 126.6825 calculate D2E/DX2 analytically ! ! A33 A(22,21,23) 116.7389 calculate D2E/DX2 analytically ! ! A34 A(21,23,24) 118.8245 calculate D2E/DX2 analytically ! ! A35 A(21,23,27) 124.7154 calculate D2E/DX2 analytically ! ! A36 A(24,23,27) 116.4529 calculate D2E/DX2 analytically ! ! A37 A(19,25,26) 118.1546 calculate D2E/DX2 analytically ! ! A38 A(19,25,27) 123.9413 calculate D2E/DX2 analytically ! ! A39 A(26,25,27) 117.9036 calculate D2E/DX2 analytically ! ! A40 A(23,27,25) 126.8891 calculate D2E/DX2 analytically ! ! A41 A(23,27,28) 115.9283 calculate D2E/DX2 analytically ! ! A42 A(25,27,28) 117.1731 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) 7.1153 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -174.0551 calculate D2E/DX2 analytically ! ! D3 D(9,1,3,4) -173.125 calculate D2E/DX2 analytically ! ! D4 D(9,1,3,5) 5.7046 calculate D2E/DX2 analytically ! ! D5 D(2,1,9,10) -160.1657 calculate D2E/DX2 analytically ! ! D6 D(2,1,9,11) 25.401 calculate D2E/DX2 analytically ! ! D7 D(3,1,9,10) 20.0752 calculate D2E/DX2 analytically ! ! D8 D(3,1,9,11) -154.3581 calculate D2E/DX2 analytically ! ! D9 D(1,3,5,6) -151.8817 calculate D2E/DX2 analytically ! ! D10 D(1,3,5,7) 27.1287 calculate D2E/DX2 analytically ! ! D11 D(4,3,5,6) 26.9605 calculate D2E/DX2 analytically ! ! D12 D(4,3,5,7) -154.029 calculate D2E/DX2 analytically ! ! D13 D(3,5,7,8) 7.651 calculate D2E/DX2 analytically ! ! D14 D(3,5,7,13) -167.7374 calculate D2E/DX2 analytically ! ! D15 D(6,5,7,8) -173.3602 calculate D2E/DX2 analytically ! ! D16 D(6,5,7,13) 11.2514 calculate D2E/DX2 analytically ! ! D17 D(5,7,13,14) -15.5674 calculate D2E/DX2 analytically ! ! D18 D(5,7,13,15) 156.482 calculate D2E/DX2 analytically ! ! D19 D(8,7,13,14) 169.0317 calculate D2E/DX2 analytically ! ! D20 D(8,7,13,15) -18.9188 calculate D2E/DX2 analytically ! ! D21 D(1,9,11,12) -5.601 calculate D2E/DX2 analytically ! ! D22 D(1,9,11,17) 164.3265 calculate D2E/DX2 analytically ! ! D23 D(10,9,11,12) -179.8712 calculate D2E/DX2 analytically ! ! D24 D(10,9,11,17) -9.9437 calculate D2E/DX2 analytically ! ! D25 D(9,11,17,18) -170.1747 calculate D2E/DX2 analytically ! ! D26 D(9,11,17,19) 0.0 calculate D2E/DX2 analytically ! ! D27 D(12,11,17,18) 0.0 calculate D2E/DX2 analytically ! ! D28 D(12,11,17,19) 170.1747 calculate D2E/DX2 analytically ! ! D29 D(7,13,15,16) -172.0014 calculate D2E/DX2 analytically ! ! D30 D(7,13,15,21) 0.0 calculate D2E/DX2 analytically ! ! D31 D(14,13,15,16) 0.0 calculate D2E/DX2 analytically ! ! D32 D(14,13,15,21) 172.0014 calculate D2E/DX2 analytically ! ! D33 D(13,15,21,22) 18.9188 calculate D2E/DX2 analytically ! ! D34 D(13,15,21,23) -156.482 calculate D2E/DX2 analytically ! ! D35 D(16,15,21,22) -169.0317 calculate D2E/DX2 analytically ! ! D36 D(16,15,21,23) 15.5674 calculate D2E/DX2 analytically ! ! D37 D(11,17,19,20) 9.9437 calculate D2E/DX2 analytically ! ! D38 D(11,17,19,25) -164.3265 calculate D2E/DX2 analytically ! ! D39 D(18,17,19,20) 179.8712 calculate D2E/DX2 analytically ! ! D40 D(18,17,19,25) 5.601 calculate D2E/DX2 analytically ! ! D41 D(17,19,25,26) -25.401 calculate D2E/DX2 analytically ! ! D42 D(17,19,25,27) 154.3581 calculate D2E/DX2 analytically ! ! D43 D(20,19,25,26) 160.1657 calculate D2E/DX2 analytically ! ! D44 D(20,19,25,27) -20.0752 calculate D2E/DX2 analytically ! ! D45 D(15,21,23,24) -11.2514 calculate D2E/DX2 analytically ! ! D46 D(15,21,23,27) 167.7374 calculate D2E/DX2 analytically ! ! D47 D(22,21,23,24) 173.3602 calculate D2E/DX2 analytically ! ! D48 D(22,21,23,27) -7.651 calculate D2E/DX2 analytically ! ! D49 D(21,23,27,25) -27.1287 calculate D2E/DX2 analytically ! ! D50 D(21,23,27,28) 154.029 calculate D2E/DX2 analytically ! ! D51 D(24,23,27,25) 151.8817 calculate D2E/DX2 analytically ! ! D52 D(24,23,27,28) -26.9605 calculate D2E/DX2 analytically ! ! D53 D(19,25,27,23) -5.7046 calculate D2E/DX2 analytically ! ! D54 D(19,25,27,28) 173.125 calculate D2E/DX2 analytically ! ! D55 D(26,25,27,23) 174.0551 calculate D2E/DX2 analytically ! ! D56 D(26,25,27,28) -7.1153 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. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426842 -0.861450 2.648007 2 1 0 1.405201 -0.954394 3.723417 3 6 0 2.637615 -0.805391 2.040159 4 1 0 3.506947 -0.975451 2.656658 5 6 0 2.894292 -0.563482 0.638979 6 1 0 3.799305 -0.994521 0.233660 7 6 0 2.083066 0.134872 -0.180878 8 1 0 1.253608 0.639617 0.275834 9 6 0 0.179042 -0.799868 1.950394 10 1 0 0.248052 -1.043716 0.906453 11 6 0 -1.015322 -0.382924 2.414079 12 1 0 -1.113799 -0.128891 3.458618 13 6 0 2.159942 0.198705 -1.611021 14 1 0 3.071816 -0.141192 -2.077279 15 6 0 1.109752 0.510466 -2.410000 16 1 0 1.232093 0.404950 -3.476930 17 6 0 -2.137107 -0.049910 1.560633 18 1 0 -2.980411 0.425233 2.038511 19 6 0 -2.101001 -0.123012 0.215751 20 1 0 -1.248726 -0.599381 -0.232286 21 6 0 -0.203068 0.813536 -1.920154 22 1 0 -0.274447 1.093238 -0.886701 23 6 0 -1.362264 0.700124 -2.599384 24 1 0 -1.326641 0.527173 -3.666129 25 6 0 -3.009039 0.455391 -0.726785 26 1 0 -4.019461 0.655977 -0.403633 27 6 0 -2.676147 0.772058 -2.002519 28 1 0 -3.473161 1.096672 -2.653767 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079636 0.000000 3 C 1.355947 2.091507 0.000000 4 H 2.083245 2.357065 1.079226 0.000000 5 C 2.505672 3.447313 1.444891 2.148510 0.000000 6 H 3.387530 4.232227 2.156092 2.440646 1.081261 7 C 3.070158 4.109686 2.474798 3.363311 1.348314 8 H 2.812546 3.801274 2.667652 3.654354 2.066680 9 C 1.430894 2.161238 2.460217 3.406551 3.024611 10 H 2.110871 3.046679 2.655579 3.699767 2.702731 11 C 2.499575 2.810672 3.696248 4.567369 4.297519 12 H 2.765608 2.664007 4.067283 4.765617 4.919760 13 C 4.449796 5.509583 3.816739 4.626678 2.486503 14 H 5.055002 6.089908 4.193208 4.826540 2.754615 15 C 5.250346 6.312837 4.885669 5.798751 3.692455 16 H 6.257519 7.329582 5.820541 6.685909 4.543289 17 C 3.813490 4.247784 4.857846 5.823508 5.140834 18 H 4.631513 4.896516 5.751231 6.665572 6.119509 19 C 4.348198 5.028753 5.123337 6.175254 5.032503 20 H 3.939978 4.776709 4.506672 5.577083 4.233791 21 C 5.131303 6.128784 5.135610 6.157264 4.247232 22 H 4.382847 5.316691 4.544382 5.579768 3.887586 23 C 6.144325 7.097471 6.308008 7.358176 5.495631 24 H 7.026966 8.016444 7.074799 8.099326 6.126969 25 C 5.727157 6.424741 6.413287 7.480179 6.144325 26 H 6.424741 7.003770 7.240468 8.286963 7.097471 27 C 6.413287 7.240468 6.860587 7.936773 6.308008 28 H 7.480179 8.286963 7.936773 9.012004 7.358176 6 7 8 9 10 6 H 0.000000 7 C 2.095912 0.000000 8 H 3.025353 1.073011 0.000000 9 C 4.011405 3.006886 2.455802 0.000000 10 H 3.614757 2.436931 2.059717 1.074261 0.000000 11 C 5.320612 4.074546 3.281118 1.347351 2.075017 12 H 5.940392 4.851334 4.040463 2.096757 3.033989 13 C 2.741194 1.433630 2.139174 4.195807 3.396559 14 H 2.568628 2.156427 3.074522 5.002414 4.206050 15 C 4.060495 2.461178 2.692783 4.647175 3.762562 16 H 4.724148 3.414829 3.760155 5.658299 4.720278 17 C 6.155821 4.569120 3.690949 2.465542 2.665442 18 H 7.158054 5.536135 4.591287 3.389806 3.723216 19 C 5.964348 4.210728 3.440729 2.943759 2.615877 20 H 5.084865 3.412126 2.838129 2.615877 1.932487 21 C 4.891521 2.951622 2.640931 4.210728 3.412126 22 H 4.712685 2.640931 1.972869 3.440729 2.838129 23 C 6.126969 4.247232 3.887586 5.032503 4.233791 24 H 6.618098 4.891521 4.712685 5.964348 5.084865 25 C 7.026966 5.131303 4.382847 4.348198 3.939978 26 H 8.016444 6.128784 5.316691 5.028753 4.776709 27 C 7.074799 5.135610 4.544382 5.123337 4.506672 28 H 8.099326 6.157264 5.579768 6.175254 5.577083 11 12 13 14 15 11 C 0.000000 12 H 1.079487 0.000000 13 C 5.159655 6.043670 0.000000 14 H 6.077454 6.940151 1.079092 0.000000 15 C 5.346572 6.308220 1.355899 2.094053 0.000000 16 H 6.354181 7.340983 2.094053 2.375263 1.079092 17 C 1.448333 2.157717 5.346572 6.354181 5.159655 18 H 2.157717 2.409979 6.308220 7.340983 6.043670 19 C 2.465542 3.389806 4.647175 5.658299 4.195807 20 H 2.665442 3.723216 3.762562 4.720278 3.396559 21 C 4.569120 5.536135 2.461178 3.414829 1.433630 22 H 3.690949 4.591287 2.692783 3.760155 2.139174 23 C 5.140834 6.119509 3.692455 4.543289 2.486503 24 H 6.155821 7.158054 4.060495 4.724148 2.741194 25 C 3.813490 4.631513 5.250346 6.257519 4.449796 26 H 4.247784 4.896516 6.312837 7.329582 5.509583 27 C 4.857846 5.751231 4.885669 5.820541 3.816739 28 H 5.823508 6.665572 5.798751 6.685909 4.626678 16 17 18 19 20 16 H 0.000000 17 C 6.077454 0.000000 18 H 6.940151 1.079487 0.000000 19 C 5.002414 1.347351 2.096757 0.000000 20 H 4.206050 2.075017 3.033989 1.074261 0.000000 21 C 2.156427 4.074546 4.851334 3.006886 2.436931 22 H 3.074522 3.281118 4.040463 2.455802 2.059717 23 C 2.754615 4.297519 4.919760 3.024611 2.702731 24 H 2.568628 5.320612 5.940392 4.011405 3.614757 25 C 5.055002 2.499575 2.765608 1.430894 2.110871 26 H 6.089908 2.810672 2.664007 2.161238 3.046679 27 C 4.193208 3.696248 4.067283 2.460217 2.655579 28 H 4.826540 4.567369 4.765617 3.406551 3.699767 21 22 23 24 25 21 C 0.000000 22 H 1.073011 0.000000 23 C 1.348314 2.066680 0.000000 24 H 2.095912 3.025353 1.081261 0.000000 25 C 3.070158 2.812546 2.505672 3.387530 0.000000 26 H 4.109686 3.801274 3.447313 4.232227 1.079636 27 C 2.474798 2.667652 1.444891 2.156092 1.355947 28 H 3.363311 3.654354 2.148510 2.440646 2.083245 26 27 28 26 H 0.000000 27 C 2.091507 0.000000 28 H 2.357065 1.079226 0.000000 Stoichiometry C14H14 Framework group CS[X(C14H14)] Deg. of freedom 39 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.260109 -0.044249 2.863578 2 1 0 -2.114396 0.124190 3.501885 3 6 0 -0.028654 -0.013495 3.430294 4 1 0 0.017143 0.060558 4.506002 5 6 0 1.242412 -0.093033 2.747816 6 1 0 2.064915 -0.514495 3.309049 7 6 0 1.456859 0.299355 1.475811 8 1 0 0.651281 0.812101 0.986434 9 6 0 -1.493426 -0.281304 1.471880 10 1 0 -0.676682 -0.762238 0.966243 11 6 0 -2.543331 0.111099 0.724167 12 1 0 -3.377634 0.598991 1.204989 13 6 0 2.615358 0.022604 0.677950 14 1 0 3.500715 -0.324971 1.187632 15 6 0 2.615358 0.022604 -0.677950 16 1 0 3.500715 -0.324971 -1.187632 17 6 0 -2.543331 0.111099 -0.724167 18 1 0 -3.377634 0.598991 -1.204989 19 6 0 -1.493426 -0.281304 -1.471880 20 1 0 -0.676682 -0.762238 -0.966243 21 6 0 1.456859 0.299355 -1.475811 22 1 0 0.651281 0.812101 -0.986434 23 6 0 1.242412 -0.093033 -2.747816 24 1 0 2.064915 -0.514495 -3.309049 25 6 0 -1.260109 -0.044249 -2.863578 26 1 0 -2.114396 0.124190 -3.501885 27 6 0 -0.028654 -0.013495 -3.430294 28 1 0 0.017143 0.060558 -4.506002 --------------------------------------------------------------------- Rotational constants (GHZ): 0.8792939 0.5651911 0.3480945 Standard basis: 6-311+G(d,p) (5D, 7F) There are 196 symmetry adapted basis functions of A' symmetry. There are 196 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. 392 basis functions, 616 primitive gaussians, 406 cartesian basis functions 49 alpha electrons 49 beta electrons nuclear repulsion energy 783.2939762008 Hartrees. NAtoms= 28 NActive= 28 NUniq= 14 SFac= 5.66D+00 NAtFMM= 60 Big=F One-electron integrals computed using PRISM. NBasis= 392 RedAO= T NBF= 196 196 NBsUse= 391 1.00D-06 NBFU= 196 195 Initial guess read from the checkpoint file: 14annCsBig.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") 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") 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(RB+HF-LYP) = -541.584129174 A.U. after 1 cycles Convg = 0.3202D-08 -V/T = 2.0037 S**2 = 0.0000 Range of M.O.s used for correlation: 1 391 NBasis= 392 NAE= 49 NBE= 49 NFC= 0 NFV= 0 NROrb= 391 NOA= 49 NOB= 49 NVA= 342 NVB= 342 **** Warning!!: The largest alpha MO coefficient is 0.24620367D+03 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 5 centers at a time, making 6 passes doing MaxLOS=2. FoFDir/FoFCou used for L=0 through L=2. DoAtom=TTTTTTTTTTTTTTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Integrals replicated using symmetry in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 23 IRICut= 23 DoRegI=T DoRafI=T ISym2E= 2 JSym2E=2. There are 45 degrees of freedom in the 1st order CPHF. 45 vectors were produced by pass 0. AX will form 23 AO Fock derivatives at one time. 45 vectors were produced by pass 1. 45 vectors were produced by pass 2. 45 vectors were produced by pass 3. 45 vectors were produced by pass 4. 45 vectors were produced by pass 5. 45 vectors were produced by pass 6. 33 vectors were produced by pass 7. 8 vectors were produced by pass 8. 6 vectors were produced by pass 9. 4 vectors were produced by pass 10. 1 vectors were produced by pass 11. Inv2: IOpt= 1 Iter= 1 AM= 4.11D-15 Conv= 1.00D-12. Inverted reduced A of dimension 367 with in-core refinement. Isotropic polarizability for W= 0.000000 199.59 Bohr**3. End of Minotr Frequency-dependent properties file 721 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") 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") The electronic state is 1-A'. Alpha occ. eigenvalues -- -10.59639 -10.59539 -10.59533 -10.59530 -10.59482 Alpha occ. eigenvalues -- -10.59482 -10.59295 -10.59295 -10.59221 -10.59170 Alpha occ. eigenvalues -- -10.59170 -10.59164 -10.58666 -10.58666 -0.96900 Alpha occ. eigenvalues -- -0.94973 -0.94584 -0.90150 -0.89035 -0.82778 Alpha occ. eigenvalues -- -0.82529 -0.75083 -0.73535 -0.68495 -0.66099 Alpha occ. eigenvalues -- -0.65006 -0.61567 -0.61224 -0.58311 -0.57601 Alpha occ. eigenvalues -- -0.53747 -0.53221 -0.51385 -0.51211 -0.49503 Alpha occ. eigenvalues -- -0.47391 -0.46004 -0.44480 -0.44300 -0.42813 Alpha occ. eigenvalues -- -0.42429 -0.41142 -0.40405 -0.39985 -0.37142 Alpha occ. eigenvalues -- -0.33583 -0.33190 -0.23979 -0.23065 Alpha virt. eigenvalues -- -0.03681 -0.03254 0.02251 0.03048 0.03128 Alpha virt. eigenvalues -- 0.03528 0.04600 0.04873 0.06426 0.06650 Alpha virt. eigenvalues -- 0.06843 0.06909 0.06921 0.07787 0.08437 Alpha virt. eigenvalues -- 0.08550 0.09445 0.09730 0.09806 0.09855 Alpha virt. eigenvalues -- 0.10744 0.11066 0.12024 0.13204 0.13389 Alpha virt. eigenvalues -- 0.14807 0.14868 0.14913 0.15331 0.15999 Alpha virt. eigenvalues -- 0.16604 0.16847 0.17488 0.17722 0.17931 Alpha virt. eigenvalues -- 0.18905 0.19331 0.19430 0.19995 0.20592 Alpha virt. eigenvalues -- 0.21330 0.21634 0.21902 0.21967 0.22210 Alpha virt. eigenvalues -- 0.22507 0.22613 0.22878 0.23220 0.23362 Alpha virt. eigenvalues -- 0.23725 0.24315 0.24521 0.25283 0.25969 Alpha virt. eigenvalues -- 0.25973 0.26236 0.26787 0.26797 0.26884 Alpha virt. eigenvalues -- 0.28299 0.28348 0.28603 0.29299 0.29550 Alpha virt. eigenvalues -- 0.29575 0.30329 0.30643 0.31701 0.31989 Alpha virt. eigenvalues -- 0.32579 0.32723 0.33683 0.34023 0.34103 Alpha virt. eigenvalues -- 0.35230 0.37143 0.37158 0.37566 0.40369 Alpha virt. eigenvalues -- 0.41200 0.41359 0.43432 0.44622 0.44747 Alpha virt. eigenvalues -- 0.47450 0.49439 0.50210 0.50704 0.51037 Alpha virt. eigenvalues -- 0.53092 0.54990 0.55202 0.58371 0.58664 Alpha virt. eigenvalues -- 0.59892 0.60373 0.60835 0.62089 0.62606 Alpha virt. eigenvalues -- 0.62654 0.63370 0.63522 0.64006 0.64559 Alpha virt. eigenvalues -- 0.65286 0.66110 0.66256 0.67114 0.68269 Alpha virt. eigenvalues -- 0.68855 0.69910 0.70802 0.70831 0.71804 Alpha virt. eigenvalues -- 0.71977 0.74054 0.74793 0.75318 0.75904 Alpha virt. eigenvalues -- 0.76083 0.76816 0.78582 0.78818 0.80362 Alpha virt. eigenvalues -- 0.80540 0.80925 0.81205 0.82367 0.82472 Alpha virt. eigenvalues -- 0.83296 0.84166 0.84584 0.85120 0.85581 Alpha virt. eigenvalues -- 0.86138 0.88782 0.89124 0.89845 0.90795 Alpha virt. eigenvalues -- 0.91290 0.91709 0.92917 0.93866 0.93920 Alpha virt. eigenvalues -- 0.95980 0.96665 0.98752 0.99181 1.00464 Alpha virt. eigenvalues -- 1.00512 1.02170 1.03351 1.03379 1.04771 Alpha virt. eigenvalues -- 1.05902 1.07572 1.08913 1.11394 1.12832 Alpha virt. eigenvalues -- 1.15054 1.19668 1.20924 1.22668 1.22727 Alpha virt. eigenvalues -- 1.24491 1.26112 1.26250 1.27867 1.29314 Alpha virt. eigenvalues -- 1.29751 1.31516 1.33921 1.36797 1.46153 Alpha virt. eigenvalues -- 1.50446 1.52015 1.53193 1.53837 1.57112 Alpha virt. eigenvalues -- 1.57173 1.57584 1.57826 1.61234 1.63060 Alpha virt. eigenvalues -- 1.64133 1.64332 1.66098 1.66199 1.68018 Alpha virt. eigenvalues -- 1.69126 1.71292 1.72141 1.72450 1.73275 Alpha virt. eigenvalues -- 1.73789 1.74604 1.76574 1.78272 1.78353 Alpha virt. eigenvalues -- 1.79265 1.81237 1.81828 1.83378 1.84445 Alpha virt. eigenvalues -- 1.86291 1.86958 1.88625 1.89975 1.91113 Alpha virt. eigenvalues -- 1.91380 1.92247 1.94721 1.95809 1.97085 Alpha virt. eigenvalues -- 1.99206 2.00830 2.01677 2.02724 2.04494 Alpha virt. eigenvalues -- 2.05469 2.07683 2.08158 2.09062 2.10737 Alpha virt. eigenvalues -- 2.11515 2.13305 2.15406 2.18579 2.19505 Alpha virt. eigenvalues -- 2.19704 2.19893 2.21665 2.23421 2.26736 Alpha virt. eigenvalues -- 2.29401 2.29843 2.31277 2.32386 2.35506 Alpha virt. eigenvalues -- 2.35987 2.36795 2.38775 2.39169 2.41550 Alpha virt. eigenvalues -- 2.41595 2.44094 2.44386 2.45625 2.47466 Alpha virt. eigenvalues -- 2.50587 2.51152 2.53603 2.54722 2.60387 Alpha virt. eigenvalues -- 2.61066 2.63502 2.66943 2.68023 2.69823 Alpha virt. eigenvalues -- 2.72574 2.77463 2.77466 2.78766 2.78929 Alpha virt. eigenvalues -- 2.79533 2.81857 2.83732 2.84380 2.84630 Alpha virt. eigenvalues -- 2.85100 2.85613 2.85842 2.86188 2.87251 Alpha virt. eigenvalues -- 2.88624 2.90711 2.93038 2.93065 2.93711 Alpha virt. eigenvalues -- 2.97757 2.99268 2.99610 3.00874 3.02937 Alpha virt. eigenvalues -- 3.02978 3.04451 3.07100 3.09801 3.11469 Alpha virt. eigenvalues -- 3.12924 3.15223 3.17885 3.21104 3.23271 Alpha virt. eigenvalues -- 3.25198 3.32623 3.37520 3.38979 3.42887 Alpha virt. eigenvalues -- 3.43187 3.45464 3.45644 3.48593 3.51763 Alpha virt. eigenvalues -- 3.52034 3.55907 3.65833 3.67314 3.67893 Alpha virt. eigenvalues -- 3.71177 3.72790 3.75607 3.75888 3.98911 Alpha virt. eigenvalues -- 4.05134 4.08578 4.12178 4.16844 4.17394 Alpha virt. eigenvalues -- 4.21361 4.24894 4.33483 4.37770 4.53769 Alpha virt. eigenvalues -- 4.67119 4.69389 4.81252 24.03611 24.16402 Alpha virt. eigenvalues -- 24.17309 24.27205 24.31367 24.31877 24.34148 Alpha virt. eigenvalues -- 24.60349 24.60532 24.61207 24.62777 24.64556 Alpha virt. eigenvalues -- 24.65135 24.66064 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 8.152075 0.417859 0.018237 0.017446 -0.720751 -0.039335 2 H 0.417859 0.523547 -0.066137 -0.008842 -0.032160 -0.000230 3 C 0.018237 -0.066137 5.900199 0.359521 -0.075217 -0.029182 4 H 0.017446 -0.008842 0.359521 0.527338 -0.018906 -0.004691 5 C -0.720751 -0.032160 -0.075217 -0.018906 7.232509 0.361173 6 H -0.039335 -0.000230 -0.029182 -0.004691 0.361173 0.522069 7 C 0.216742 0.001446 0.327635 -0.014862 -1.213489 0.017683 8 H -0.028624 -0.000205 0.016675 0.000399 -0.128085 0.005662 9 C -1.535688 0.001486 0.053956 0.002807 0.286598 0.009751 10 H -0.131899 0.005124 0.009137 0.000202 -0.016923 -0.000040 11 C -0.367117 0.020693 0.149122 0.004143 -0.076276 0.000758 12 H 0.025194 0.001844 -0.000054 -0.000028 0.004207 -0.000001 13 C 0.249091 -0.000603 -0.247499 0.002657 0.641613 0.007204 14 H -0.001470 -0.000001 0.014266 0.000004 -0.001143 0.002400 15 C -0.258873 0.000313 0.003954 -0.001704 -0.111242 0.017258 16 H 0.000295 0.000000 0.000166 0.000000 0.001020 -0.000044 17 C 0.530221 0.008117 -0.145822 0.000082 -0.055645 -0.000793 18 H 0.000972 -0.000019 0.000357 0.000000 0.000411 0.000000 19 C -0.194858 -0.001253 0.043549 0.000267 -0.065159 0.000909 20 H 0.008558 0.000012 0.001577 0.000000 -0.007327 -0.000005 21 C 0.058628 0.000285 -0.015522 -0.000066 0.129769 -0.000501 22 H -0.003933 -0.000003 0.003711 0.000000 0.007167 -0.000006 23 C 0.093131 -0.000104 -0.021589 -0.000050 -0.170590 0.000393 24 H 0.000184 0.000000 0.000094 0.000000 0.000393 0.000000 25 C -0.253138 -0.001033 0.019429 0.000075 0.093131 0.000184 26 H -0.001033 0.000000 0.000085 0.000000 -0.000104 0.000000 27 C 0.019429 0.000085 0.001629 -0.000035 -0.021589 0.000094 28 H 0.000075 0.000000 -0.000035 0.000000 -0.000050 0.000000 7 8 9 10 11 12 1 C 0.216742 -0.028624 -1.535688 -0.131899 -0.367117 0.025194 2 H 0.001446 -0.000205 0.001486 0.005124 0.020693 0.001844 3 C 0.327635 0.016675 0.053956 0.009137 0.149122 -0.000054 4 H -0.014862 0.000399 0.002807 0.000202 0.004143 -0.000028 5 C -1.213489 -0.128085 0.286598 -0.016923 -0.076276 0.004207 6 H 0.017683 0.005662 0.009751 -0.000040 0.000758 -0.000001 7 C 7.238331 0.527060 -0.165710 0.033386 -0.052459 -0.001386 8 H 0.527060 0.488446 0.030542 -0.011439 -0.019230 -0.000118 9 C -0.165710 0.030542 7.219178 0.503431 -0.366473 0.006379 10 H 0.033386 -0.011439 0.503431 0.497878 -0.032732 0.005164 11 C -0.052459 -0.019230 -0.366473 -0.032732 7.178531 0.306117 12 H -0.001386 -0.000118 0.006379 0.005164 0.306117 0.530508 13 C -1.251789 -0.090604 -0.313092 -0.039238 0.126036 -0.000561 14 H 0.040792 0.004244 0.000923 -0.000034 0.000126 0.000000 15 C 0.689026 0.027068 0.212676 0.018325 -0.067256 0.000619 16 H -0.022692 -0.000013 -0.000192 0.000025 0.000020 0.000000 17 C 0.033855 0.004045 0.408515 -0.018765 -1.181773 0.020671 18 H -0.000835 0.000039 -0.020049 0.000250 0.020671 -0.007126 19 C -0.064112 0.005768 -0.328290 0.004733 0.408515 -0.020049 20 H -0.002979 0.000025 0.004733 0.011172 -0.018765 0.000250 21 C -0.583269 -0.011469 -0.064112 -0.002979 0.033855 -0.000835 22 H -0.011469 0.008203 0.005768 0.000025 0.004045 0.000039 23 C 0.129769 0.007167 -0.065159 -0.007327 -0.055645 0.000411 24 H -0.000501 -0.000006 0.000909 -0.000005 -0.000793 0.000000 25 C 0.058628 -0.003933 -0.194858 0.008558 0.530221 0.000972 26 H 0.000285 -0.000003 -0.001253 0.000012 0.008117 -0.000019 27 C -0.015522 0.003711 0.043549 0.001577 -0.145822 0.000357 28 H -0.000066 0.000000 0.000267 0.000000 0.000082 0.000000 13 14 15 16 17 18 1 C 0.249091 -0.001470 -0.258873 0.000295 0.530221 0.000972 2 H -0.000603 -0.000001 0.000313 0.000000 0.008117 -0.000019 3 C -0.247499 0.014266 0.003954 0.000166 -0.145822 0.000357 4 H 0.002657 0.000004 -0.001704 0.000000 0.000082 0.000000 5 C 0.641613 -0.001143 -0.111242 0.001020 -0.055645 0.000411 6 H 0.007204 0.002400 0.017258 -0.000044 -0.000793 0.000000 7 C -1.251789 0.040792 0.689026 -0.022692 0.033855 -0.000835 8 H -0.090604 0.004244 0.027068 -0.000013 0.004045 0.000039 9 C -0.313092 0.000923 0.212676 -0.000192 0.408515 -0.020049 10 H -0.039238 -0.000034 0.018325 0.000025 -0.018765 0.000250 11 C 0.126036 0.000126 -0.067256 0.000020 -1.181773 0.020671 12 H -0.000561 0.000000 0.000619 0.000000 0.020671 -0.007126 13 C 7.744049 0.317997 -1.389251 -0.002422 -0.067256 0.000619 14 H 0.317997 0.525900 -0.002422 -0.009909 0.000020 0.000000 15 C -1.389251 -0.002422 7.744049 0.317997 0.126036 -0.000561 16 H -0.002422 -0.009909 0.317997 0.525900 0.000126 0.000000 17 C -0.067256 0.000020 0.126036 0.000126 7.178531 0.306117 18 H 0.000619 0.000000 -0.000561 0.000000 0.306117 0.530508 19 C 0.212676 -0.000192 -0.313092 0.000923 -0.366473 0.006379 20 H 0.018325 0.000025 -0.039238 -0.000034 -0.032732 0.005164 21 C 0.689026 -0.022692 -1.251789 0.040792 -0.052459 -0.001386 22 H 0.027068 -0.000013 -0.090604 0.004244 -0.019230 -0.000118 23 C -0.111242 0.001020 0.641613 -0.001143 -0.076276 0.004207 24 H 0.017258 -0.000044 0.007204 0.002400 0.000758 -0.000001 25 C -0.258873 0.000295 0.249091 -0.001470 -0.367117 0.025194 26 H 0.000313 0.000000 -0.000603 -0.000001 0.020693 0.001844 27 C 0.003954 0.000166 -0.247499 0.014266 0.149122 -0.000054 28 H -0.001704 0.000000 0.002657 0.000004 0.004143 -0.000028 19 20 21 22 23 24 1 C -0.194858 0.008558 0.058628 -0.003933 0.093131 0.000184 2 H -0.001253 0.000012 0.000285 -0.000003 -0.000104 0.000000 3 C 0.043549 0.001577 -0.015522 0.003711 -0.021589 0.000094 4 H 0.000267 0.000000 -0.000066 0.000000 -0.000050 0.000000 5 C -0.065159 -0.007327 0.129769 0.007167 -0.170590 0.000393 6 H 0.000909 -0.000005 -0.000501 -0.000006 0.000393 0.000000 7 C -0.064112 -0.002979 -0.583269 -0.011469 0.129769 -0.000501 8 H 0.005768 0.000025 -0.011469 0.008203 0.007167 -0.000006 9 C -0.328290 0.004733 -0.064112 0.005768 -0.065159 0.000909 10 H 0.004733 0.011172 -0.002979 0.000025 -0.007327 -0.000005 11 C 0.408515 -0.018765 0.033855 0.004045 -0.055645 -0.000793 12 H -0.020049 0.000250 -0.000835 0.000039 0.000411 0.000000 13 C 0.212676 0.018325 0.689026 0.027068 -0.111242 0.017258 14 H -0.000192 0.000025 -0.022692 -0.000013 0.001020 -0.000044 15 C -0.313092 -0.039238 -1.251789 -0.090604 0.641613 0.007204 16 H 0.000923 -0.000034 0.040792 0.004244 -0.001143 0.002400 17 C -0.366473 -0.032732 -0.052459 -0.019230 -0.076276 0.000758 18 H 0.006379 0.005164 -0.001386 -0.000118 0.004207 -0.000001 19 C 7.219178 0.503431 -0.165710 0.030542 0.286598 0.009751 20 H 0.503431 0.497878 0.033386 -0.011439 -0.016923 -0.000040 21 C -0.165710 0.033386 7.238331 0.527060 -1.213489 0.017683 22 H 0.030542 -0.011439 0.527060 0.488446 -0.128085 0.005662 23 C 0.286598 -0.016923 -1.213489 -0.128085 7.232509 0.361173 24 H 0.009751 -0.000040 0.017683 0.005662 0.361173 0.522069 25 C -1.535688 -0.131899 0.216742 -0.028624 -0.720751 -0.039335 26 H 0.001486 0.005124 0.001446 -0.000205 -0.032160 -0.000230 27 C 0.053956 0.009137 0.327635 0.016675 -0.075217 -0.029182 28 H 0.002807 0.000202 -0.014862 0.000399 -0.018906 -0.004691 25 26 27 28 1 C -0.253138 -0.001033 0.019429 0.000075 2 H -0.001033 0.000000 0.000085 0.000000 3 C 0.019429 0.000085 0.001629 -0.000035 4 H 0.000075 0.000000 -0.000035 0.000000 5 C 0.093131 -0.000104 -0.021589 -0.000050 6 H 0.000184 0.000000 0.000094 0.000000 7 C 0.058628 0.000285 -0.015522 -0.000066 8 H -0.003933 -0.000003 0.003711 0.000000 9 C -0.194858 -0.001253 0.043549 0.000267 10 H 0.008558 0.000012 0.001577 0.000000 11 C 0.530221 0.008117 -0.145822 0.000082 12 H 0.000972 -0.000019 0.000357 0.000000 13 C -0.258873 0.000313 0.003954 -0.001704 14 H 0.000295 0.000000 0.000166 0.000000 15 C 0.249091 -0.000603 -0.247499 0.002657 16 H -0.001470 -0.000001 0.014266 0.000004 17 C -0.367117 0.020693 0.149122 0.004143 18 H 0.025194 0.001844 -0.000054 -0.000028 19 C -1.535688 0.001486 0.053956 0.002807 20 H -0.131899 0.005124 0.009137 0.000202 21 C 0.216742 0.001446 0.327635 -0.014862 22 H -0.028624 -0.000205 0.016675 0.000399 23 C -0.720751 -0.032160 -0.075217 -0.018906 24 H -0.039335 -0.000230 -0.029182 -0.004691 25 C 8.152075 0.417859 0.018237 0.017446 26 H 0.417859 0.523547 -0.066137 -0.008842 27 C 0.018237 -0.066137 5.900199 0.359521 28 H 0.017446 -0.008842 0.359521 0.527338 Mulliken atomic charges: 1 1 C -0.271415 2 H 0.129779 3 C -0.322243 4 H 0.134243 5 C -0.043337 6 H 0.129290 7 C 0.086501 8 H 0.164673 9 C 0.263407 10 H 0.162381 11 C -0.406711 12 H 0.127446 13 C -0.283757 14 H 0.129743 15 C -0.283757 16 H 0.129743 17 C -0.406711 18 H 0.127446 19 C 0.263407 20 H 0.162381 21 C 0.086501 22 H 0.164673 23 C -0.043337 24 H 0.129290 25 C -0.271415 26 H 0.129779 27 C -0.322243 28 H 0.134243 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.141636 2 H 0.000000 3 C -0.188001 4 H 0.000000 5 C 0.085953 6 H 0.000000 7 C 0.251174 8 H 0.000000 9 C 0.425788 10 H 0.000000 11 C -0.279264 12 H 0.000000 13 C -0.154014 14 H 0.000000 15 C -0.154014 16 H 0.000000 17 C -0.279264 18 H 0.000000 19 C 0.425788 20 H 0.000000 21 C 0.251174 22 H 0.000000 23 C 0.085953 24 H 0.000000 25 C -0.141636 26 H 0.000000 27 C -0.188001 28 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.037496 2 H 0.020491 3 C -0.055110 4 H 0.011597 5 C 0.018570 6 H 0.023588 7 C -0.090211 8 H 0.033182 9 C -0.129099 10 H 0.031720 11 C 0.037227 12 H 0.028171 13 C 0.011007 14 H 0.021372 15 C 0.011007 16 H 0.021372 17 C 0.037227 18 H 0.028171 19 C -0.129099 20 H 0.031720 21 C -0.090211 22 H 0.033182 23 C 0.018570 24 H 0.023588 25 C 0.037496 26 H 0.020491 27 C -0.055111 28 H 0.011597 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.057986 2 H 0.000000 3 C -0.043513 4 H 0.000000 5 C 0.042158 6 H 0.000000 7 C -0.057029 8 H 0.000000 9 C -0.097379 10 H 0.000000 11 C 0.065398 12 H 0.000000 13 C 0.032379 14 H 0.000000 15 C 0.032379 16 H 0.000000 17 C 0.065398 18 H 0.000000 19 C -0.097379 20 H 0.000000 21 C -0.057029 22 H 0.000000 23 C 0.042158 24 H 0.000000 25 C 0.057987 26 H 0.000000 27 C -0.043513 28 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 3086.5743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2026 Y= 0.0177 Z= 0.0000 Tot= 0.2033 Quadrupole moment (field-independent basis, Debye-Ang): XX= -78.1657 YY= -91.2258 ZZ= -76.6958 XY= -6.0056 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 3.8634 YY= -9.1967 ZZ= 5.3333 XY= -6.0056 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6039 YYY= 0.2757 ZZZ= 0.0000 XYY= -0.2608 XXY= 0.9357 XXZ= 0.0000 XZZ= 1.4215 YZZ= -1.9109 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1585.4894 YYYY= -141.8462 ZZZZ= -2359.5869 XXXY= -76.8252 XXXZ= 0.0000 YYYX= -7.9334 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -331.7135 XXZZ= -654.6747 YYZZ= -504.4857 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -35.1394 N-N= 7.832939762008D+02 E-N=-2.822058300159D+03 KE= 5.395796381962D+02 Symmetry A' KE= 2.728430557599D+02 Symmetry A" KE= 2.667365824363D+02 Exact polarizability: 219.804 -2.761 94.121 0.000 0.000 284.831 Approx polarizability: 301.557 -2.517 131.463 0.000 0.000 392.742 Full mass-weighted force constant matrix: Low frequencies --- -2.6327 -0.0005 0.0010 0.0011 5.7705 7.6339 Low frequencies --- 104.0031 122.2644 135.8995 Diagonal vibrational polarizability: 5.5270088 12.4079183 7.6264918 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 -- 103.9951 122.2577 135.8986 Red. masses -- 4.2870 3.8308 4.0720 Frc consts -- 0.0273 0.0337 0.0443 IR Inten -- 0.1594 0.0029 0.0843 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 -0.02 0.07 0.01 -0.09 0.01 0.20 0.00 2 1 -0.01 0.19 -0.05 0.03 -0.07 -0.12 0.03 0.38 -0.02 3 6 0.00 0.22 0.00 0.03 -0.04 0.00 0.01 0.01 0.01 4 1 -0.03 0.36 -0.01 -0.05 -0.16 0.01 0.02 0.04 0.00 5 6 0.01 0.11 0.04 0.07 -0.02 0.08 -0.01 -0.20 0.00 6 1 -0.01 0.16 0.10 0.02 -0.15 0.06 -0.06 -0.32 -0.01 7 6 0.03 -0.04 -0.01 0.12 0.10 0.13 0.03 -0.16 0.02 8 1 0.04 -0.05 -0.05 0.17 0.23 0.19 0.06 -0.05 0.07 9 6 0.02 -0.05 0.01 0.12 0.13 -0.12 -0.02 0.11 0.02 10 1 0.05 -0.02 0.03 0.18 0.30 -0.17 -0.07 -0.02 0.06 11 6 -0.03 -0.19 0.00 0.03 -0.01 -0.07 0.00 0.10 -0.02 12 1 -0.07 -0.25 -0.01 -0.02 -0.14 -0.02 0.03 0.20 -0.08 13 6 -0.01 -0.18 0.00 0.06 0.04 0.06 0.01 -0.11 -0.02 14 1 -0.04 -0.26 0.01 0.10 0.04 0.00 0.01 -0.19 -0.08 15 6 -0.01 -0.18 0.00 -0.06 -0.04 0.06 -0.01 0.11 -0.02 16 1 -0.04 -0.26 -0.01 -0.10 -0.04 0.00 -0.01 0.19 -0.08 17 6 -0.03 -0.19 0.00 -0.03 0.01 -0.07 0.00 -0.10 -0.02 18 1 -0.07 -0.25 0.01 0.02 0.14 -0.02 -0.03 -0.20 -0.08 19 6 0.02 -0.05 -0.01 -0.12 -0.13 -0.12 0.02 -0.11 0.02 20 1 0.05 -0.02 -0.03 -0.18 -0.30 -0.17 0.07 0.02 0.06 21 6 0.03 -0.04 0.01 -0.12 -0.10 0.13 -0.03 0.16 0.02 22 1 0.04 -0.05 0.05 -0.17 -0.23 0.19 -0.06 0.05 0.07 23 6 0.01 0.11 -0.04 -0.07 0.02 0.08 0.01 0.20 0.00 24 1 -0.01 0.16 -0.10 -0.02 0.15 0.06 0.06 0.32 -0.01 25 6 0.00 0.12 0.02 -0.07 -0.01 -0.09 -0.01 -0.20 0.00 26 1 -0.01 0.19 0.05 -0.03 0.07 -0.12 -0.03 -0.38 -0.02 27 6 0.00 0.22 0.00 -0.03 0.04 0.00 -0.01 -0.01 0.01 28 1 -0.03 0.36 0.01 0.05 0.16 0.01 -0.02 -0.04 0.00 4 5 6 A' A" A' Frequencies -- 149.1702 190.7220 194.2547 Red. masses -- 3.2489 2.9350 2.4170 Frc consts -- 0.0426 0.0629 0.0537 IR Inten -- 1.3242 2.7214 6.0226 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 0.05 -0.05 0.01 0.08 -0.02 0.01 -0.03 2 1 -0.01 0.01 0.01 -0.02 -0.11 0.15 0.01 0.11 -0.02 3 6 -0.01 0.04 0.08 -0.01 -0.08 0.00 -0.01 0.04 -0.06 4 1 -0.02 0.14 0.07 0.07 -0.24 0.01 -0.01 0.15 -0.06 5 6 -0.02 0.06 0.06 -0.06 -0.03 -0.09 0.02 0.01 -0.01 6 1 0.03 0.17 0.07 -0.07 -0.17 -0.19 0.04 0.20 0.10 7 6 -0.10 -0.04 0.02 -0.03 0.11 -0.05 0.03 -0.14 -0.06 8 1 -0.15 -0.13 0.01 0.03 0.24 -0.01 -0.05 -0.34 -0.14 9 6 0.05 -0.13 0.05 -0.05 0.16 0.06 -0.08 -0.07 0.00 10 1 -0.02 -0.32 0.11 0.03 0.35 0.03 -0.15 -0.18 0.00 11 6 0.17 0.09 0.00 -0.08 0.01 0.03 -0.05 0.04 0.00 12 1 0.28 0.30 -0.02 -0.19 -0.11 -0.05 0.02 0.16 0.00 13 6 -0.11 -0.01 0.00 -0.03 0.04 -0.03 0.12 0.07 0.00 14 1 -0.09 0.03 -0.01 -0.05 0.05 0.02 0.19 0.31 0.03 15 6 -0.11 -0.01 0.00 0.03 -0.04 -0.03 0.12 0.07 0.00 16 1 -0.09 0.03 0.01 0.05 -0.05 0.02 0.19 0.31 -0.03 17 6 0.17 0.09 0.00 0.08 -0.01 0.03 -0.05 0.04 0.00 18 1 0.28 0.30 0.02 0.19 0.11 -0.05 0.02 0.16 0.00 19 6 0.05 -0.13 -0.05 0.05 -0.16 0.06 -0.08 -0.07 0.00 20 1 -0.02 -0.32 -0.11 -0.03 -0.35 0.03 -0.15 -0.18 0.00 21 6 -0.10 -0.04 -0.02 0.03 -0.11 -0.05 0.03 -0.14 0.06 22 1 -0.15 -0.13 -0.01 -0.03 -0.24 -0.01 -0.05 -0.34 0.14 23 6 -0.02 0.06 -0.06 0.06 0.03 -0.09 0.02 0.01 0.01 24 1 0.03 0.17 -0.07 0.07 0.17 -0.19 0.04 0.20 -0.10 25 6 0.01 -0.04 -0.05 0.05 -0.01 0.08 -0.02 0.01 0.03 26 1 -0.01 0.01 -0.01 0.02 0.11 0.15 0.01 0.11 0.02 27 6 -0.01 0.04 -0.08 0.01 0.08 0.00 -0.01 0.04 0.06 28 1 -0.02 0.14 -0.07 -0.07 0.24 0.01 -0.01 0.15 0.06 7 8 9 A' A" A' Frequencies -- 255.0891 286.2097 296.6712 Red. masses -- 2.4581 2.2915 3.7332 Frc consts -- 0.0942 0.1106 0.1936 IR Inten -- 2.6045 3.3989 0.3706 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 -0.01 0.02 0.04 -0.02 -0.03 -0.12 -0.04 2 1 0.00 -0.30 0.04 0.01 0.18 -0.06 -0.03 -0.21 -0.02 3 6 0.01 -0.05 0.01 0.00 0.00 0.00 -0.03 0.06 -0.11 4 1 -0.04 -0.20 0.02 0.02 0.05 0.00 0.01 0.13 -0.11 5 6 0.04 0.17 0.07 -0.03 -0.08 -0.06 -0.03 0.06 -0.14 6 1 0.10 0.40 0.16 -0.06 -0.29 -0.18 -0.08 -0.09 -0.18 7 6 0.01 -0.03 -0.01 -0.03 0.14 0.02 0.05 0.14 -0.09 8 1 -0.03 -0.18 -0.08 0.02 0.30 0.10 0.13 0.26 -0.10 9 6 -0.01 0.07 -0.03 0.02 -0.11 0.00 -0.04 -0.11 -0.05 10 1 0.01 0.17 -0.08 -0.04 -0.30 0.06 -0.06 -0.15 -0.05 11 6 -0.05 0.05 0.00 0.07 0.03 0.02 0.02 0.08 0.00 12 1 -0.09 -0.05 0.02 0.18 0.18 0.06 0.11 0.20 0.03 13 6 0.00 -0.07 0.01 -0.03 0.07 0.03 0.06 -0.09 -0.01 14 1 -0.02 -0.11 0.01 -0.06 0.08 0.09 -0.04 -0.28 0.04 15 6 0.00 -0.07 -0.01 0.03 -0.07 0.03 0.06 -0.09 0.01 16 1 -0.02 -0.11 -0.01 0.06 -0.08 0.09 -0.04 -0.28 -0.04 17 6 -0.05 0.05 0.00 -0.07 -0.03 0.02 0.02 0.08 0.00 18 1 -0.09 -0.05 -0.02 -0.18 -0.18 0.06 0.11 0.20 -0.03 19 6 -0.01 0.07 0.03 -0.02 0.11 0.00 -0.04 -0.11 0.05 20 1 0.01 0.17 0.08 0.04 0.30 0.06 -0.06 -0.15 0.05 21 6 0.01 -0.03 0.01 0.03 -0.14 0.02 0.05 0.14 0.09 22 1 -0.03 -0.18 0.08 -0.02 -0.30 0.10 0.13 0.26 0.10 23 6 0.04 0.17 -0.07 0.03 0.08 -0.06 -0.03 0.06 0.14 24 1 0.10 0.40 -0.16 0.06 0.29 -0.18 -0.08 -0.09 0.18 25 6 0.00 -0.11 0.01 -0.02 -0.04 -0.02 -0.03 -0.12 0.04 26 1 0.00 -0.30 -0.04 -0.01 -0.18 -0.06 -0.03 -0.21 0.02 27 6 0.01 -0.05 -0.01 0.00 0.00 0.00 -0.03 0.06 0.11 28 1 -0.04 -0.20 -0.02 -0.02 -0.05 0.00 0.01 0.13 0.11 10 11 12 A" A" A' Frequencies -- 318.5592 362.8680 363.5706 Red. masses -- 2.5040 3.9159 4.5167 Frc consts -- 0.1497 0.3038 0.3518 IR Inten -- 0.1392 5.4686 1.2703 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.00 0.00 -0.05 0.01 0.02 -0.08 -0.06 0.26 2 1 0.04 -0.03 0.01 0.03 0.10 0.11 -0.04 -0.23 0.35 3 6 0.03 -0.12 0.03 0.00 -0.04 -0.06 -0.02 0.06 0.11 4 1 0.02 -0.27 0.04 0.01 -0.01 -0.06 0.10 0.09 0.10 5 6 0.02 0.06 0.02 0.08 -0.01 0.02 -0.02 0.00 0.01 6 1 0.11 0.25 0.03 0.04 0.04 0.11 -0.08 -0.13 0.01 7 6 -0.07 -0.01 -0.02 0.16 0.04 0.05 0.09 0.01 0.03 8 1 -0.15 -0.19 -0.07 0.09 -0.08 0.03 0.14 0.07 0.01 9 6 0.02 0.07 -0.02 -0.19 -0.06 0.05 -0.09 0.02 0.18 10 1 -0.09 -0.15 0.02 -0.25 -0.21 0.08 -0.03 0.08 0.22 11 6 0.06 0.16 -0.04 -0.09 0.05 -0.05 0.00 -0.01 0.03 12 1 0.16 0.36 -0.08 -0.08 0.20 -0.18 -0.08 -0.03 -0.07 13 6 -0.03 0.05 0.03 0.13 0.11 -0.02 0.12 -0.01 0.00 14 1 -0.04 0.11 0.09 0.24 0.21 -0.13 0.14 0.03 0.00 15 6 0.03 -0.05 0.03 -0.13 -0.11 -0.02 0.12 -0.01 0.00 16 1 0.04 -0.11 0.09 -0.24 -0.21 -0.13 0.14 0.03 0.00 17 6 -0.06 -0.16 -0.04 0.09 -0.05 -0.05 0.00 -0.01 -0.03 18 1 -0.16 -0.36 -0.08 0.08 -0.20 -0.18 -0.08 -0.03 0.07 19 6 -0.02 -0.07 -0.02 0.19 0.06 0.05 -0.09 0.02 -0.18 20 1 0.09 0.15 0.02 0.25 0.21 0.08 -0.03 0.08 -0.22 21 6 0.07 0.01 -0.02 -0.16 -0.04 0.05 0.09 0.01 -0.03 22 1 0.15 0.19 -0.07 -0.09 0.08 0.03 0.14 0.07 -0.01 23 6 -0.02 -0.06 0.02 -0.08 0.01 0.02 -0.02 0.00 -0.01 24 1 -0.11 -0.25 0.03 -0.04 -0.04 0.11 -0.08 -0.13 -0.01 25 6 -0.04 0.00 0.00 0.05 -0.01 0.02 -0.08 -0.06 -0.26 26 1 -0.04 0.03 0.01 -0.03 -0.10 0.11 -0.04 -0.23 -0.35 27 6 -0.03 0.12 0.03 0.00 0.04 -0.06 -0.02 0.06 -0.11 28 1 -0.02 0.27 0.04 -0.01 0.01 -0.06 0.10 0.09 -0.10 13 14 15 A' A' A" Frequencies -- 379.1427 403.7844 462.8516 Red. masses -- 3.9583 3.8304 2.8556 Frc consts -- 0.3352 0.3680 0.3604 IR Inten -- 5.9916 0.8846 0.8089 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.05 -0.09 -0.08 -0.02 0.01 -0.07 -0.11 0.05 2 1 -0.16 -0.06 -0.19 -0.15 -0.17 -0.05 -0.10 -0.32 0.06 3 6 -0.15 0.04 0.02 -0.09 0.03 -0.01 -0.06 0.06 0.02 4 1 -0.27 0.10 0.02 -0.02 -0.02 -0.01 -0.03 0.00 0.02 5 6 -0.04 -0.03 0.15 -0.13 0.01 -0.10 -0.05 0.04 -0.01 6 1 -0.16 -0.13 0.26 -0.13 0.05 -0.07 -0.14 -0.12 0.01 7 6 0.13 0.01 0.17 -0.06 -0.10 -0.11 0.10 0.03 0.01 8 1 0.16 0.08 0.18 0.00 -0.12 -0.21 0.19 0.19 0.01 9 6 0.05 -0.03 -0.09 0.16 0.11 -0.02 0.03 0.02 0.01 10 1 0.07 0.02 -0.09 0.26 0.26 0.01 0.03 -0.05 0.06 11 6 0.04 0.03 -0.02 0.13 -0.03 -0.02 0.09 0.13 -0.01 12 1 0.06 0.01 0.04 0.03 -0.23 0.00 0.17 0.27 -0.01 13 6 0.08 0.02 0.02 0.06 0.01 0.00 0.04 -0.11 -0.07 14 1 0.13 0.02 -0.07 0.10 0.19 0.06 0.05 -0.22 -0.17 15 6 0.08 0.02 -0.02 0.06 0.01 0.00 -0.04 0.11 -0.07 16 1 0.13 0.02 0.07 0.10 0.19 -0.06 -0.05 0.22 -0.17 17 6 0.04 0.03 0.02 0.13 -0.03 0.02 -0.09 -0.13 -0.01 18 1 0.06 0.01 -0.04 0.03 -0.23 0.00 -0.17 -0.27 -0.01 19 6 0.05 -0.03 0.09 0.16 0.11 0.02 -0.03 -0.02 0.01 20 1 0.07 0.02 0.09 0.26 0.26 -0.01 -0.03 0.05 0.06 21 6 0.13 0.01 -0.17 -0.06 -0.10 0.11 -0.10 -0.03 0.01 22 1 0.16 0.08 -0.18 0.00 -0.12 0.21 -0.19 -0.19 0.01 23 6 -0.04 -0.03 -0.15 -0.13 0.01 0.10 0.05 -0.04 -0.01 24 1 -0.16 -0.13 -0.26 -0.13 0.05 0.07 0.14 0.12 0.01 25 6 -0.08 -0.05 0.09 -0.08 -0.02 -0.01 0.07 0.11 0.05 26 1 -0.16 -0.06 0.19 -0.15 -0.17 0.05 0.10 0.32 0.06 27 6 -0.15 0.04 -0.02 -0.09 0.03 0.01 0.06 -0.06 0.02 28 1 -0.27 0.10 -0.02 -0.02 -0.02 0.01 0.03 0.00 0.02 16 17 18 A' A" A" Frequencies -- 498.1610 506.0453 582.5800 Red. masses -- 2.7571 3.1876 3.2620 Frc consts -- 0.4031 0.4809 0.6523 IR Inten -- 1.7038 2.5133 0.9784 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.13 0.00 0.08 -0.05 -0.01 -0.04 0.14 -0.02 2 1 -0.07 0.30 -0.03 0.14 -0.11 0.08 -0.05 0.26 -0.06 3 6 -0.05 -0.16 -0.01 0.09 0.04 0.00 -0.04 -0.16 0.02 4 1 -0.02 -0.36 0.01 0.03 0.02 0.00 -0.06 -0.38 0.04 5 6 -0.05 0.07 0.00 0.09 0.03 0.04 -0.01 0.11 0.03 6 1 -0.01 0.23 0.07 0.09 -0.11 -0.07 0.01 0.16 0.04 7 6 0.06 0.06 -0.02 -0.04 0.06 0.03 0.05 0.07 0.00 8 1 0.05 -0.04 -0.11 -0.01 0.25 0.17 0.08 0.09 -0.03 9 6 0.00 -0.04 0.06 -0.12 -0.02 -0.01 0.01 -0.06 0.02 10 1 -0.01 -0.18 0.17 -0.17 -0.04 -0.08 0.02 -0.14 0.12 11 6 0.05 -0.04 -0.02 -0.09 0.03 -0.07 0.01 -0.09 0.01 12 1 0.10 0.08 -0.06 -0.12 0.10 -0.19 0.04 -0.08 0.06 13 6 0.06 -0.02 0.02 -0.12 -0.14 0.02 -0.02 -0.12 -0.07 14 1 -0.01 -0.20 0.01 -0.22 -0.31 0.09 -0.04 -0.26 -0.13 15 6 0.06 -0.02 -0.02 0.12 0.14 0.02 0.02 0.12 -0.07 16 1 -0.01 -0.20 -0.01 0.22 0.31 0.09 0.04 0.26 -0.13 17 6 0.05 -0.04 0.02 0.09 -0.03 -0.07 -0.01 0.09 0.01 18 1 0.10 0.08 0.06 0.12 -0.10 -0.19 -0.04 0.08 0.06 19 6 0.00 -0.04 -0.06 0.12 0.02 -0.01 -0.01 0.06 0.02 20 1 -0.01 -0.18 -0.17 0.17 0.04 -0.08 -0.02 0.14 0.12 21 6 0.06 0.06 0.02 0.04 -0.06 0.03 -0.05 -0.07 0.00 22 1 0.05 -0.04 0.11 0.01 -0.25 0.17 -0.08 -0.09 -0.03 23 6 -0.05 0.07 0.00 -0.09 -0.03 0.04 0.01 -0.11 0.03 24 1 -0.01 0.23 -0.07 -0.09 0.11 -0.07 -0.01 -0.16 0.04 25 6 -0.08 0.13 0.00 -0.08 0.05 -0.01 0.04 -0.14 -0.02 26 1 -0.07 0.30 0.03 -0.14 0.11 0.08 0.05 -0.26 -0.06 27 6 -0.05 -0.16 0.01 -0.09 -0.04 0.00 0.04 0.16 0.02 28 1 -0.02 -0.36 -0.01 -0.03 -0.02 0.00 0.06 0.38 0.04 19 20 21 A" A" A' Frequencies -- 640.6255 672.5244 737.9627 Red. masses -- 4.8626 3.9093 2.4863 Frc consts -- 1.1758 1.0417 0.7978 IR Inten -- 2.8273 3.6648 1.2934 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.01 -0.10 0.00 -0.03 -0.12 0.09 0.04 -0.02 2 1 0.04 0.03 -0.09 -0.06 0.05 -0.22 0.01 -0.14 -0.09 3 6 0.01 -0.02 -0.16 -0.08 -0.01 -0.01 0.00 0.00 0.17 4 1 0.02 -0.04 -0.16 -0.22 0.06 -0.01 -0.04 -0.24 0.19 5 6 -0.04 0.04 -0.10 0.01 -0.01 0.09 -0.07 0.06 0.00 6 1 -0.03 0.12 -0.06 -0.04 -0.04 0.14 -0.08 -0.20 -0.18 7 6 0.05 0.01 -0.04 -0.03 0.01 0.05 -0.03 0.00 -0.02 8 1 0.16 -0.04 -0.26 -0.11 0.06 0.22 0.07 0.12 -0.07 9 6 0.00 0.01 0.00 -0.01 0.02 -0.04 0.01 -0.02 -0.06 10 1 -0.09 0.02 -0.14 -0.13 0.04 -0.24 -0.09 -0.15 -0.10 11 6 -0.06 0.07 0.19 -0.10 0.09 0.21 -0.07 -0.02 0.03 12 1 -0.03 0.12 0.20 -0.07 0.13 0.20 0.07 0.19 0.06 13 6 0.09 -0.11 0.23 -0.08 0.05 -0.17 0.07 -0.05 0.00 14 1 0.06 -0.20 0.21 -0.08 0.09 -0.15 0.17 0.30 0.07 15 6 -0.09 0.11 0.23 0.08 -0.05 -0.17 0.07 -0.05 0.00 16 1 -0.06 0.20 0.21 0.08 -0.09 -0.15 0.17 0.30 -0.07 17 6 0.06 -0.07 0.19 0.10 -0.09 0.21 -0.07 -0.02 -0.03 18 1 0.03 -0.12 0.20 0.07 -0.13 0.20 0.07 0.19 -0.06 19 6 0.00 -0.01 0.00 0.01 -0.02 -0.04 0.01 -0.02 0.06 20 1 0.09 -0.02 -0.14 0.13 -0.04 -0.24 -0.09 -0.15 0.10 21 6 -0.05 -0.01 -0.04 0.03 -0.01 0.05 -0.03 0.00 0.02 22 1 -0.16 0.04 -0.26 0.11 -0.06 0.22 0.07 0.12 0.07 23 6 0.04 -0.04 -0.10 -0.01 0.01 0.09 -0.07 0.06 0.00 24 1 0.03 -0.12 -0.06 0.04 0.04 0.14 -0.08 -0.20 0.18 25 6 -0.02 0.01 -0.10 0.00 0.03 -0.12 0.09 0.04 0.02 26 1 -0.04 -0.03 -0.09 0.06 -0.05 -0.22 0.01 -0.14 0.09 27 6 -0.01 0.02 -0.16 0.08 0.01 -0.01 0.00 0.00 -0.17 28 1 -0.02 0.04 -0.16 0.22 -0.06 -0.01 -0.04 -0.24 -0.19 22 23 24 A' A" A" Frequencies -- 790.4408 794.4554 818.7901 Red. masses -- 1.5111 3.1658 1.4496 Frc consts -- 0.5563 1.1773 0.5726 IR Inten -- 22.8007 1.3235 1.1495 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 0.01 0.12 0.03 -0.04 -0.01 0.07 -0.02 2 1 0.01 0.38 -0.12 0.02 -0.17 -0.11 -0.01 -0.43 0.11 3 6 -0.01 -0.05 0.10 0.01 0.03 0.20 0.01 0.06 -0.07 4 1 0.02 0.40 0.06 -0.02 -0.25 0.22 -0.02 -0.47 -0.03 5 6 -0.04 -0.02 -0.01 -0.11 0.04 -0.02 0.02 0.01 0.02 6 1 0.07 0.18 -0.02 -0.11 -0.16 -0.17 -0.07 -0.15 0.03 7 6 -0.01 0.02 -0.02 0.01 -0.03 -0.04 -0.01 -0.04 0.01 8 1 -0.01 -0.04 -0.08 0.13 0.05 -0.17 -0.02 0.02 0.08 9 6 0.01 0.00 -0.02 -0.03 -0.03 -0.06 -0.01 -0.02 0.01 10 1 -0.01 0.04 -0.08 -0.16 -0.11 -0.19 0.02 -0.04 0.06 11 6 -0.02 0.03 0.01 -0.09 -0.01 0.00 0.01 -0.03 0.02 12 1 -0.11 -0.16 0.06 -0.07 0.11 -0.08 0.08 0.07 0.04 13 6 0.04 0.02 0.01 0.09 0.01 0.00 -0.02 0.03 0.00 14 1 -0.06 -0.23 0.02 0.16 0.06 -0.09 -0.02 0.07 0.03 15 6 0.04 0.02 -0.01 -0.09 -0.01 0.00 0.02 -0.03 0.00 16 1 -0.06 -0.23 -0.02 -0.16 -0.06 -0.09 0.02 -0.07 0.03 17 6 -0.02 0.03 -0.01 0.09 0.01 0.00 -0.01 0.03 0.02 18 1 -0.11 -0.16 -0.06 0.07 -0.11 -0.08 -0.08 -0.07 0.04 19 6 0.01 0.00 0.02 0.03 0.03 -0.06 0.01 0.02 0.01 20 1 -0.01 0.04 0.08 0.16 0.11 -0.19 -0.02 0.04 0.06 21 6 -0.01 0.02 0.02 -0.01 0.03 -0.04 0.01 0.04 0.01 22 1 -0.01 -0.04 0.08 -0.13 -0.05 -0.17 0.02 -0.02 0.08 23 6 -0.04 -0.02 0.01 0.11 -0.04 -0.02 -0.02 -0.01 0.02 24 1 0.07 0.18 0.02 0.11 0.16 -0.17 0.07 0.15 0.03 25 6 0.03 -0.05 -0.01 -0.12 -0.03 -0.04 0.01 -0.07 -0.02 26 1 0.01 0.38 0.12 -0.02 0.17 -0.11 0.01 0.43 0.11 27 6 -0.01 -0.05 -0.10 -0.01 -0.03 0.20 -0.01 -0.06 -0.07 28 1 0.02 0.40 -0.06 0.02 0.25 0.22 0.02 0.47 -0.03 25 26 27 A' A' A" Frequencies -- 835.3786 907.9182 949.4506 Red. masses -- 1.4602 1.7575 1.8930 Frc consts -- 0.6004 0.8536 1.0054 IR Inten -- 36.5524 35.7812 15.6279 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.00 0.02 0.04 -0.02 0.02 0.01 0.01 2 1 0.01 0.24 -0.02 0.02 -0.02 0.00 0.00 -0.21 0.03 3 6 -0.01 -0.06 -0.03 0.02 0.02 0.02 0.01 0.04 0.01 4 1 -0.02 0.18 -0.04 -0.01 -0.26 0.04 0.06 -0.04 0.01 5 6 0.04 0.04 0.00 -0.01 0.02 0.01 -0.05 -0.11 -0.03 6 1 0.02 -0.09 -0.07 -0.05 -0.10 -0.03 0.07 0.44 0.20 7 6 0.00 0.04 0.01 -0.01 -0.04 -0.02 0.03 0.09 0.04 8 1 0.00 0.05 0.02 0.06 0.10 0.02 -0.12 -0.25 -0.06 9 6 -0.01 -0.01 0.01 -0.04 -0.12 0.02 0.02 0.04 -0.02 10 1 0.04 0.07 0.01 0.10 0.22 -0.05 -0.09 -0.18 0.01 11 6 0.02 0.02 0.00 0.04 0.09 -0.01 -0.04 -0.06 0.00 12 1 -0.08 -0.18 0.01 -0.26 -0.48 0.05 0.08 0.17 -0.02 13 6 -0.03 -0.09 -0.01 0.01 0.03 0.01 -0.02 -0.02 -0.02 14 1 0.18 0.54 0.04 -0.04 -0.10 0.00 -0.04 -0.09 -0.03 15 6 -0.03 -0.09 0.01 0.01 0.03 -0.01 0.02 0.02 -0.02 16 1 0.18 0.54 -0.04 -0.04 -0.10 0.00 0.04 0.09 -0.03 17 6 0.02 0.02 0.00 0.04 0.09 0.01 0.04 0.06 0.00 18 1 -0.08 -0.18 -0.01 -0.26 -0.48 -0.05 -0.08 -0.17 -0.02 19 6 -0.01 -0.01 -0.01 -0.04 -0.12 -0.02 -0.02 -0.04 -0.02 20 1 0.04 0.07 -0.01 0.10 0.22 0.05 0.09 0.18 0.01 21 6 0.00 0.04 -0.01 -0.01 -0.04 0.02 -0.03 -0.09 0.04 22 1 0.00 0.05 -0.02 0.06 0.10 -0.02 0.12 0.25 -0.06 23 6 0.04 0.04 0.00 -0.01 0.02 -0.01 0.05 0.11 -0.03 24 1 0.02 -0.09 0.07 -0.05 -0.10 0.03 -0.07 -0.44 0.20 25 6 -0.03 -0.01 0.00 0.02 0.04 0.02 -0.02 -0.01 0.01 26 1 0.01 0.24 0.02 0.02 -0.02 0.00 0.00 0.21 0.03 27 6 -0.01 -0.06 0.03 0.02 0.02 -0.02 -0.01 -0.04 0.01 28 1 -0.02 0.18 0.04 -0.01 -0.26 -0.04 -0.06 0.04 0.01 28 29 30 A' A" A' Frequencies -- 954.0343 968.4355 1002.6258 Red. masses -- 2.0425 1.9712 1.8489 Frc consts -- 1.0953 1.0892 1.0951 IR Inten -- 2.2024 0.6789 16.8238 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.01 0.01 0.02 0.05 -0.02 -0.05 0.10 0.01 2 1 -0.05 0.11 -0.03 0.03 -0.11 0.03 -0.14 -0.47 0.04 3 6 -0.03 -0.05 0.00 0.01 0.02 0.02 -0.05 -0.04 0.05 4 1 -0.10 0.16 -0.01 0.02 -0.12 0.03 -0.07 0.24 0.03 5 6 0.11 0.11 0.04 -0.04 -0.05 -0.01 0.10 -0.04 -0.02 6 1 -0.01 -0.46 -0.22 0.04 0.26 0.10 0.21 0.07 -0.10 7 6 -0.05 -0.09 -0.05 0.01 0.03 0.01 -0.02 0.05 -0.01 8 1 0.05 0.22 0.10 -0.01 -0.06 -0.03 -0.15 -0.19 -0.03 9 6 0.00 0.02 -0.01 -0.04 -0.11 0.01 0.00 -0.04 -0.05 10 1 0.00 -0.01 0.03 0.14 0.35 -0.11 0.03 -0.01 -0.03 11 6 0.00 -0.02 0.00 0.06 0.13 -0.01 0.00 0.02 0.02 12 1 0.07 0.10 -0.02 -0.21 -0.38 0.03 -0.01 -0.12 0.13 13 6 0.03 0.05 -0.01 -0.01 0.00 -0.01 0.02 -0.01 -0.02 14 1 -0.09 -0.23 0.01 -0.01 -0.03 -0.02 -0.02 -0.03 0.04 15 6 0.03 0.05 0.01 0.01 0.00 -0.01 0.02 -0.01 0.02 16 1 -0.09 -0.23 -0.01 0.01 0.03 -0.02 -0.02 -0.03 -0.04 17 6 0.00 -0.02 0.00 -0.06 -0.13 -0.01 0.00 0.02 -0.02 18 1 0.07 0.10 0.02 0.21 0.38 0.03 -0.01 -0.12 -0.13 19 6 0.00 0.02 0.01 0.04 0.11 0.01 0.00 -0.04 0.05 20 1 0.00 -0.01 -0.03 -0.14 -0.35 -0.11 0.03 -0.01 0.03 21 6 -0.05 -0.09 0.05 -0.01 -0.03 0.01 -0.02 0.05 0.01 22 1 0.05 0.22 -0.10 0.01 0.06 -0.03 -0.15 -0.19 0.03 23 6 0.11 0.11 -0.04 0.04 0.05 -0.01 0.10 -0.04 0.02 24 1 -0.01 -0.46 0.22 -0.04 -0.26 0.10 0.21 0.07 0.10 25 6 -0.05 -0.01 -0.01 -0.02 -0.05 -0.02 -0.05 0.10 -0.01 26 1 -0.05 0.11 0.03 -0.03 0.11 0.03 -0.14 -0.47 -0.04 27 6 -0.03 -0.05 0.00 -0.01 -0.02 0.02 -0.05 -0.04 -0.05 28 1 -0.10 0.16 0.01 -0.02 0.12 0.03 -0.07 0.24 -0.03 31 32 33 A" A' A" Frequencies -- 1007.1727 1024.6518 1027.5443 Red. masses -- 1.3432 1.3920 1.3768 Frc consts -- 0.8028 0.8611 0.8565 IR Inten -- 0.0095 80.2704 0.1755 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 -0.01 0.04 0.04 -0.03 0.02 -0.08 0.01 2 1 0.04 -0.04 0.03 0.09 -0.21 0.09 0.08 0.41 -0.04 3 6 0.01 -0.02 -0.01 0.01 -0.07 -0.02 0.02 0.06 -0.03 4 1 0.02 0.09 -0.02 0.00 0.33 -0.05 0.04 -0.40 0.00 5 6 -0.03 -0.01 0.01 -0.06 0.01 0.01 -0.05 0.00 0.01 6 1 0.02 0.25 0.12 -0.03 0.17 0.09 -0.10 0.03 0.10 7 6 -0.02 -0.05 -0.01 -0.02 -0.03 0.01 0.00 -0.01 0.01 8 1 0.15 0.36 0.13 0.13 0.28 0.08 0.01 0.04 0.05 9 6 -0.01 -0.01 0.01 -0.03 -0.03 0.03 0.01 0.03 0.01 10 1 0.06 0.12 0.00 0.12 0.32 -0.05 -0.09 -0.20 0.05 11 6 -0.01 -0.02 0.00 0.01 -0.02 -0.01 0.01 0.01 -0.01 12 1 0.09 0.18 -0.03 0.09 0.19 -0.09 -0.11 -0.20 0.00 13 6 0.03 0.09 0.00 0.01 0.00 0.01 0.00 0.03 -0.01 14 1 -0.12 -0.39 -0.04 0.02 0.03 0.01 -0.05 -0.13 -0.03 15 6 -0.03 -0.09 0.00 0.01 0.00 -0.01 0.00 -0.03 -0.01 16 1 0.12 0.39 -0.04 0.02 0.03 -0.01 0.05 0.13 -0.03 17 6 0.01 0.02 0.00 0.01 -0.02 0.01 -0.01 -0.01 -0.01 18 1 -0.09 -0.18 -0.03 0.09 0.19 0.09 0.11 0.20 0.00 19 6 0.01 0.01 0.01 -0.03 -0.03 -0.03 -0.01 -0.03 0.01 20 1 -0.06 -0.12 0.00 0.12 0.32 0.05 0.09 0.20 0.05 21 6 0.02 0.05 -0.01 -0.02 -0.03 -0.01 0.00 0.01 0.01 22 1 -0.15 -0.36 0.13 0.13 0.28 -0.08 -0.01 -0.04 0.05 23 6 0.03 0.01 0.01 -0.06 0.01 -0.01 0.05 0.00 0.01 24 1 -0.02 -0.25 0.12 -0.03 0.17 -0.09 0.10 -0.03 0.10 25 6 -0.01 -0.01 -0.01 0.04 0.04 0.03 -0.02 0.08 0.01 26 1 -0.04 0.04 0.03 0.09 -0.21 -0.09 -0.08 -0.41 -0.04 27 6 -0.01 0.02 -0.01 0.01 -0.07 0.02 -0.02 -0.06 -0.03 28 1 -0.02 -0.09 -0.02 0.00 0.33 0.05 -0.04 0.40 0.00 34 35 36 A" A' A" Frequencies -- 1042.4780 1055.3416 1064.3343 Red. masses -- 1.6527 1.5910 1.3753 Frc consts -- 1.0582 1.0440 0.9179 IR Inten -- 1.7035 53.2518 5.1026 Atom AN X Y Z X Y Z X Y Z 1 6 0.06 -0.02 -0.01 0.06 0.03 0.01 -0.05 -0.03 0.01 2 1 0.17 0.10 0.10 0.12 -0.16 0.13 -0.11 0.25 -0.13 3 6 0.03 -0.02 -0.05 0.00 -0.06 -0.05 0.00 0.05 0.04 4 1 0.07 0.05 -0.06 0.06 0.23 -0.08 -0.02 -0.28 0.06 5 6 -0.10 0.02 0.02 -0.07 0.06 0.00 0.06 -0.04 -0.01 6 1 -0.18 0.07 0.16 -0.26 -0.27 0.02 0.18 0.13 -0.05 7 6 -0.01 -0.02 0.03 0.03 -0.01 0.04 0.00 0.00 -0.03 8 1 0.07 0.14 0.06 -0.05 -0.26 -0.09 0.04 0.07 -0.01 9 6 -0.01 -0.01 0.03 0.02 0.02 0.01 -0.01 -0.03 -0.01 10 1 0.08 0.18 0.01 -0.10 -0.23 0.03 0.13 0.31 -0.09 11 6 0.01 -0.03 -0.02 0.00 0.02 0.05 -0.02 -0.02 0.01 12 1 0.10 0.17 -0.05 -0.07 -0.17 0.12 0.15 0.29 -0.02 13 6 -0.03 -0.06 -0.02 -0.02 0.02 0.00 0.00 -0.02 0.01 14 1 0.17 0.46 -0.02 0.01 -0.07 -0.12 0.04 0.13 0.05 15 6 0.03 0.06 -0.02 -0.02 0.02 0.00 0.00 0.02 0.01 16 1 -0.17 -0.46 -0.02 0.01 -0.07 0.12 -0.04 -0.13 0.05 17 6 -0.01 0.03 -0.02 0.00 0.02 -0.05 0.02 0.02 0.01 18 1 -0.10 -0.17 -0.05 -0.07 -0.17 -0.12 -0.15 -0.29 -0.02 19 6 0.01 0.01 0.03 0.02 0.02 -0.01 0.01 0.03 -0.01 20 1 -0.08 -0.18 0.01 -0.10 -0.23 -0.03 -0.13 -0.31 -0.09 21 6 0.01 0.02 0.03 0.03 -0.01 -0.04 0.00 0.00 -0.03 22 1 -0.07 -0.14 0.06 -0.05 -0.26 0.09 -0.04 -0.07 -0.01 23 6 0.10 -0.02 0.02 -0.07 0.06 0.00 -0.06 0.04 -0.01 24 1 0.18 -0.07 0.16 -0.26 -0.27 -0.02 -0.18 -0.13 -0.05 25 6 -0.06 0.02 -0.01 0.06 0.03 -0.01 0.05 0.03 0.01 26 1 -0.17 -0.10 0.10 0.12 -0.16 -0.13 0.11 -0.25 -0.13 27 6 -0.03 0.02 -0.05 0.00 -0.06 0.05 0.00 -0.05 0.04 28 1 -0.07 -0.05 -0.06 0.06 0.23 0.08 0.02 0.28 0.06 37 38 39 A' A" A' Frequencies -- 1069.1578 1092.6252 1096.8153 Red. masses -- 2.0518 1.1686 1.6179 Frc consts -- 1.3819 0.8220 1.1468 IR Inten -- 18.2563 35.1222 2.7421 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.02 0.06 -0.03 0.01 0.00 0.00 0.00 -0.02 2 1 -0.08 0.11 -0.01 -0.07 -0.10 -0.03 -0.06 0.02 -0.10 3 6 0.01 -0.01 -0.01 -0.01 0.00 0.01 0.00 0.00 0.06 4 1 0.18 -0.07 -0.01 -0.01 0.02 0.01 0.04 0.04 0.05 5 6 0.00 0.02 -0.02 0.03 -0.03 -0.01 0.00 0.02 -0.03 6 1 -0.01 0.09 0.06 0.15 0.26 0.03 -0.03 -0.18 -0.13 7 6 0.05 -0.04 -0.01 -0.02 -0.03 -0.03 0.10 0.00 -0.02 8 1 0.14 0.15 0.03 0.13 0.37 0.12 0.02 -0.32 -0.20 9 6 0.07 -0.06 -0.02 0.01 0.02 -0.02 -0.04 -0.03 0.00 10 1 0.18 0.14 -0.03 -0.10 -0.27 0.06 0.10 0.33 -0.10 11 6 -0.08 0.02 0.13 0.00 0.02 0.01 0.01 -0.02 -0.05 12 1 0.17 0.11 0.47 -0.11 -0.19 0.03 0.05 0.19 -0.20 13 6 -0.06 0.01 -0.02 0.01 -0.04 0.01 -0.08 0.02 -0.03 14 1 0.02 0.04 -0.16 0.11 0.27 0.04 0.02 -0.01 -0.24 15 6 -0.06 0.01 0.02 -0.01 0.04 0.01 -0.08 0.02 0.03 16 1 0.02 0.04 0.16 -0.11 -0.27 0.04 0.02 -0.01 0.24 17 6 -0.08 0.02 -0.13 0.00 -0.02 0.01 0.01 -0.02 0.05 18 1 0.17 0.11 -0.47 0.11 0.19 0.03 0.05 0.19 0.20 19 6 0.07 -0.06 0.02 -0.01 -0.02 -0.02 -0.04 -0.03 0.00 20 1 0.18 0.14 0.03 0.10 0.27 0.06 0.10 0.33 0.10 21 6 0.05 -0.04 0.01 0.02 0.03 -0.03 0.10 0.00 0.02 22 1 0.14 0.15 -0.03 -0.13 -0.37 0.12 0.02 -0.32 0.20 23 6 0.00 0.02 0.02 -0.03 0.03 -0.01 0.00 0.02 0.03 24 1 -0.01 0.09 -0.06 -0.15 -0.26 0.03 -0.03 -0.18 0.13 25 6 -0.05 0.02 -0.06 0.03 -0.01 0.00 0.00 0.00 0.02 26 1 -0.08 0.11 0.01 0.07 0.10 -0.03 -0.06 0.02 0.10 27 6 0.01 -0.01 0.01 0.01 0.00 0.01 0.00 0.00 -0.06 28 1 0.18 -0.07 0.01 0.01 -0.02 0.01 0.04 0.04 -0.05 40 41 42 A' A" A' Frequencies -- 1121.0302 1178.2122 1199.2311 Red. masses -- 1.4574 1.8276 2.0490 Frc consts -- 1.0791 1.4948 1.7362 IR Inten -- 0.4702 5.0550 0.3378 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 0.00 -0.06 0.03 0.09 -0.06 0.02 0.08 2 1 0.06 0.12 0.03 -0.15 0.02 -0.02 -0.05 0.03 0.10 3 6 0.00 0.01 -0.04 0.04 -0.02 0.00 0.06 -0.01 0.00 4 1 -0.08 -0.09 -0.03 0.52 0.02 -0.02 0.55 0.03 -0.02 5 6 0.00 0.00 0.03 -0.02 0.03 -0.02 -0.02 0.02 0.01 6 1 -0.06 -0.17 -0.02 -0.16 -0.03 0.14 -0.14 -0.08 0.11 7 6 -0.06 0.05 0.03 0.05 -0.03 0.01 -0.02 0.00 0.03 8 1 -0.23 -0.31 -0.05 0.01 -0.01 0.11 -0.09 -0.04 0.10 9 6 0.00 -0.03 0.03 0.04 -0.04 -0.10 0.01 -0.03 -0.13 10 1 0.15 0.34 -0.06 -0.05 -0.02 -0.26 0.05 0.02 -0.12 11 6 -0.01 -0.01 0.06 -0.04 0.02 0.01 -0.02 0.00 -0.10 12 1 0.13 0.15 0.13 -0.05 0.04 -0.01 0.00 0.03 -0.11 13 6 0.06 -0.01 0.03 -0.05 0.02 0.00 0.02 -0.01 0.03 14 1 -0.06 -0.05 0.23 -0.11 0.05 0.13 -0.07 0.01 0.21 15 6 0.06 -0.01 -0.03 0.05 -0.02 0.00 0.02 -0.01 -0.03 16 1 -0.06 -0.05 -0.23 0.11 -0.05 0.13 -0.07 0.01 -0.21 17 6 -0.01 -0.01 -0.06 0.04 -0.02 0.01 -0.02 0.00 0.10 18 1 0.13 0.15 -0.13 0.05 -0.04 -0.01 0.00 0.03 0.11 19 6 0.00 -0.03 -0.03 -0.04 0.04 -0.10 0.01 -0.03 0.13 20 1 0.15 0.34 0.06 0.05 0.02 -0.26 0.05 0.02 0.12 21 6 -0.06 0.05 -0.03 -0.05 0.03 0.01 -0.02 0.00 -0.03 22 1 -0.23 -0.31 0.05 -0.01 0.01 0.11 -0.09 -0.04 -0.10 23 6 0.00 0.00 -0.03 0.02 -0.03 -0.02 -0.02 0.02 -0.01 24 1 -0.06 -0.17 0.02 0.16 0.03 0.14 -0.14 -0.08 -0.11 25 6 0.01 -0.01 0.00 0.06 -0.03 0.09 -0.06 0.02 -0.08 26 1 0.06 0.12 -0.03 0.15 -0.02 -0.02 -0.05 0.03 -0.10 27 6 0.00 0.01 0.04 -0.04 0.02 0.00 0.06 -0.01 0.00 28 1 -0.08 -0.09 0.03 -0.52 -0.02 -0.02 0.55 0.03 0.02 43 44 45 A" A' A" Frequencies -- 1237.1878 1253.9612 1289.9643 Red. masses -- 2.1076 1.3435 1.2655 Frc consts -- 1.9007 1.2447 1.2407 IR Inten -- 2.1027 1.7217 4.5351 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.01 -0.05 -0.01 0.00 -0.04 0.00 0.01 0.05 2 1 -0.04 -0.04 -0.16 -0.26 -0.13 -0.35 0.32 0.10 0.46 3 6 -0.02 -0.01 0.04 0.02 -0.01 0.01 -0.03 0.00 0.00 4 1 -0.15 0.03 0.04 0.15 0.08 0.00 -0.28 -0.02 0.02 5 6 0.00 0.00 -0.03 0.01 0.00 0.01 0.00 -0.01 0.00 6 1 -0.09 0.00 0.11 -0.12 -0.08 0.14 0.04 0.02 -0.03 7 6 0.15 -0.04 -0.05 0.04 0.00 -0.03 0.03 -0.01 -0.01 8 1 0.21 0.00 -0.10 0.02 0.00 0.01 0.09 0.02 -0.10 9 6 -0.02 0.02 0.06 0.01 0.01 0.08 0.00 -0.01 -0.08 10 1 0.02 -0.01 0.15 -0.03 -0.04 0.05 -0.02 -0.01 -0.12 11 6 0.01 -0.01 -0.01 -0.02 0.01 0.03 -0.01 0.01 0.00 12 1 -0.02 -0.01 -0.06 -0.07 0.01 -0.05 0.08 -0.01 0.18 13 6 -0.11 0.04 0.00 -0.03 0.01 0.04 -0.02 0.01 0.00 14 1 -0.32 0.11 0.42 -0.20 0.08 0.38 -0.07 0.02 0.09 15 6 0.11 -0.04 0.00 -0.03 0.01 -0.04 0.02 -0.01 0.00 16 1 0.32 -0.11 0.42 -0.20 0.08 -0.38 0.07 -0.02 0.09 17 6 -0.01 0.01 -0.01 -0.02 0.01 -0.03 0.01 -0.01 0.00 18 1 0.02 0.01 -0.06 -0.07 0.01 0.05 -0.08 0.01 0.18 19 6 0.02 -0.02 0.06 0.01 0.01 -0.08 0.00 0.01 -0.08 20 1 -0.02 0.01 0.15 -0.03 -0.04 -0.05 0.02 0.01 -0.12 21 6 -0.15 0.04 -0.05 0.04 0.00 0.03 -0.03 0.01 -0.01 22 1 -0.21 0.00 -0.10 0.02 0.00 -0.01 -0.09 -0.02 -0.10 23 6 0.00 0.00 -0.03 0.01 0.00 -0.01 0.00 0.01 0.00 24 1 0.09 0.00 0.11 -0.12 -0.08 -0.14 -0.04 -0.02 -0.03 25 6 -0.04 0.01 -0.05 -0.01 0.00 0.04 0.00 -0.01 0.05 26 1 0.04 0.04 -0.16 -0.26 -0.13 0.35 -0.32 -0.10 0.46 27 6 0.02 0.01 0.04 0.02 -0.01 -0.01 0.03 0.00 0.00 28 1 0.15 -0.03 0.04 0.15 0.08 0.00 0.28 0.02 0.02 46 47 48 A' A' A" Frequencies -- 1291.6200 1335.5738 1344.8602 Red. masses -- 1.3008 1.4354 1.4039 Frc consts -- 1.2786 1.5086 1.4960 IR Inten -- 2.5513 0.8956 3.7574 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.01 0.03 0.01 0.05 -0.01 -0.01 -0.04 2 1 0.24 0.04 0.32 0.04 0.07 0.04 -0.01 0.00 -0.04 3 6 -0.02 0.00 0.02 -0.05 -0.01 0.01 0.01 0.00 0.02 4 1 -0.26 0.03 0.03 -0.13 -0.06 0.02 0.22 0.01 0.01 5 6 0.00 -0.01 0.00 0.04 0.00 -0.04 -0.02 0.01 -0.02 6 1 -0.03 -0.02 0.05 -0.26 -0.01 0.39 0.10 0.04 -0.18 7 6 0.06 -0.01 -0.04 0.01 0.01 -0.05 0.02 -0.02 0.04 8 1 0.11 0.00 -0.11 -0.14 0.02 0.21 -0.02 -0.02 0.09 9 6 0.00 0.00 -0.04 0.00 -0.01 -0.02 -0.09 0.04 -0.01 10 1 0.09 -0.02 0.11 -0.16 0.06 -0.33 -0.07 0.03 0.04 11 6 -0.01 0.00 -0.04 0.03 -0.01 0.05 0.03 -0.01 -0.03 12 1 0.07 -0.02 0.12 -0.07 0.02 -0.16 0.29 -0.11 0.53 13 6 -0.04 0.01 0.03 0.00 0.00 -0.06 -0.01 0.01 0.00 14 1 -0.22 0.08 0.36 -0.05 0.01 0.01 0.00 0.00 -0.02 15 6 -0.04 0.01 -0.03 0.00 0.00 0.06 0.01 -0.01 0.00 16 1 -0.22 0.08 -0.36 -0.05 0.01 -0.01 0.00 0.00 -0.02 17 6 -0.01 0.00 0.04 0.03 -0.01 -0.05 -0.03 0.01 -0.03 18 1 0.07 -0.02 -0.12 -0.07 0.02 0.16 -0.29 0.11 0.53 19 6 0.00 0.00 0.04 0.00 -0.01 0.02 0.09 -0.04 -0.01 20 1 0.09 -0.02 -0.11 -0.16 0.06 0.33 0.07 -0.03 0.04 21 6 0.06 -0.01 0.04 0.01 0.01 0.05 -0.02 0.02 0.04 22 1 0.11 0.00 0.11 -0.14 0.02 -0.21 0.02 0.02 0.09 23 6 0.00 -0.01 0.00 0.04 0.00 0.04 0.02 -0.01 -0.02 24 1 -0.03 -0.02 -0.05 -0.26 -0.01 -0.39 -0.10 -0.04 -0.18 25 6 0.00 0.00 -0.01 0.03 0.01 -0.05 0.01 0.01 -0.04 26 1 0.24 0.04 -0.32 0.04 0.07 -0.04 0.01 0.00 -0.04 27 6 -0.02 0.00 -0.02 -0.05 -0.01 -0.01 -0.01 0.00 0.02 28 1 -0.26 0.03 -0.03 -0.13 -0.06 -0.02 -0.22 -0.01 0.01 49 50 51 A" A' A" Frequencies -- 1356.3483 1367.3518 1371.8531 Red. masses -- 1.4290 1.4290 1.3063 Frc consts -- 1.5489 1.5741 1.4484 IR Inten -- 3.4680 13.4984 4.2901 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 0.01 0.00 -0.01 -0.04 0.02 0.00 0.01 2 1 -0.01 0.01 -0.03 -0.01 -0.02 -0.03 0.04 0.01 0.04 3 6 -0.01 -0.01 0.02 0.03 0.00 0.03 -0.03 0.00 0.00 4 1 -0.09 0.00 0.03 0.02 0.04 0.03 -0.14 -0.02 0.00 5 6 0.04 -0.01 -0.02 0.03 -0.02 0.02 -0.03 0.03 -0.07 6 1 -0.29 -0.07 0.44 -0.24 -0.09 0.35 0.12 0.09 -0.25 7 6 -0.02 0.03 -0.08 -0.03 0.04 -0.07 0.04 -0.03 0.03 8 1 -0.21 0.02 0.20 -0.11 0.00 0.01 -0.26 -0.06 0.49 9 6 -0.03 0.01 0.01 -0.02 0.01 0.01 0.02 0.00 0.02 10 1 -0.12 0.04 -0.15 0.18 0.00 0.34 -0.07 0.03 -0.14 11 6 0.03 -0.01 -0.01 -0.02 0.01 -0.07 0.02 -0.01 0.01 12 1 0.11 -0.04 0.17 0.12 -0.04 0.23 -0.05 0.02 -0.16 13 6 0.07 -0.03 0.00 0.02 -0.01 -0.03 0.02 -0.01 0.00 14 1 -0.02 0.00 0.16 0.11 -0.02 -0.22 -0.03 0.01 0.11 15 6 -0.07 0.03 0.00 0.02 -0.01 0.03 -0.02 0.01 0.00 16 1 0.02 0.00 0.16 0.11 -0.02 0.22 0.03 -0.01 0.11 17 6 -0.03 0.01 -0.01 -0.02 0.01 0.07 -0.02 0.01 0.01 18 1 -0.11 0.04 0.17 0.12 -0.04 -0.23 0.05 -0.02 -0.16 19 6 0.03 -0.01 0.01 -0.02 0.01 -0.01 -0.02 0.00 0.02 20 1 0.12 -0.04 -0.15 0.18 0.00 -0.34 0.07 -0.03 -0.14 21 6 0.02 -0.03 -0.08 -0.03 0.04 0.07 -0.04 0.03 0.03 22 1 0.21 -0.02 0.20 -0.11 0.00 -0.01 0.26 0.06 0.49 23 6 -0.04 0.01 -0.02 0.03 -0.02 -0.02 0.03 -0.03 -0.07 24 1 0.29 0.07 0.44 -0.24 -0.09 -0.35 -0.12 -0.09 -0.25 25 6 -0.02 0.00 0.01 0.00 -0.01 0.04 -0.02 0.00 0.01 26 1 0.01 -0.01 -0.03 -0.01 -0.02 0.03 -0.04 -0.01 0.04 27 6 0.01 0.01 0.02 0.03 0.00 -0.03 0.03 0.00 0.00 28 1 0.09 0.00 0.03 0.02 0.04 -0.03 0.14 0.02 0.00 52 53 54 A' A" A' Frequencies -- 1389.4501 1391.6669 1424.8560 Red. masses -- 1.6533 1.3049 1.3342 Frc consts -- 1.8805 1.4890 1.5959 IR Inten -- 2.4589 6.8716 4.1468 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.01 -0.03 -0.01 -0.01 -0.04 0.01 -0.01 -0.03 2 1 -0.02 0.02 -0.07 0.10 0.02 0.10 0.06 0.01 0.03 3 6 -0.01 0.00 0.02 0.00 0.00 0.03 -0.02 0.00 0.02 4 1 0.17 -0.02 0.02 0.10 0.01 0.03 0.00 -0.01 0.01 5 6 -0.01 0.02 -0.04 0.00 0.00 -0.02 -0.02 0.03 -0.07 6 1 0.03 0.05 -0.08 -0.05 -0.01 0.05 0.04 0.06 -0.14 7 6 0.03 -0.02 0.03 0.00 0.01 -0.02 0.04 -0.03 0.03 8 1 -0.07 -0.01 0.19 -0.15 -0.05 0.18 -0.27 -0.07 0.49 9 6 -0.11 0.05 0.00 0.01 -0.02 -0.05 0.02 -0.01 0.01 10 1 -0.20 0.05 -0.13 0.35 -0.02 0.50 0.20 0.00 0.27 11 6 0.08 -0.04 -0.02 -0.07 0.04 0.00 -0.04 0.02 -0.01 12 1 0.31 -0.13 0.44 -0.05 0.03 0.06 -0.08 0.04 -0.10 13 6 0.00 0.00 -0.01 0.03 -0.01 0.00 0.01 0.00 -0.04 14 1 -0.07 0.01 0.10 -0.02 0.00 0.09 -0.05 0.00 0.06 15 6 0.00 0.00 0.01 -0.03 0.01 0.00 0.01 0.00 0.04 16 1 -0.07 0.01 -0.10 0.02 0.00 0.09 -0.05 0.00 -0.06 17 6 0.08 -0.04 0.02 0.07 -0.04 0.00 -0.04 0.02 0.01 18 1 0.31 -0.13 -0.44 0.05 -0.03 0.06 -0.08 0.04 0.10 19 6 -0.11 0.05 0.00 -0.01 0.02 -0.05 0.02 -0.01 -0.01 20 1 -0.20 0.05 0.13 -0.35 0.02 0.50 0.20 0.00 -0.27 21 6 0.03 -0.02 -0.03 0.00 -0.01 -0.02 0.04 -0.03 -0.03 22 1 -0.07 -0.01 -0.19 0.15 0.05 0.18 -0.27 -0.07 -0.49 23 6 -0.01 0.02 0.04 0.00 0.00 -0.02 -0.02 0.03 0.07 24 1 0.03 0.05 0.08 0.05 0.01 0.05 0.04 0.06 0.14 25 6 0.01 -0.01 0.03 0.01 0.01 -0.04 0.01 -0.01 0.03 26 1 -0.02 0.02 0.07 -0.10 -0.02 0.10 0.06 0.01 -0.03 27 6 -0.01 0.00 -0.02 0.00 0.00 0.03 -0.02 0.00 -0.02 28 1 0.17 -0.02 -0.02 -0.10 -0.01 0.03 0.00 -0.01 -0.01 55 56 57 A" A' A" Frequencies -- 1494.5365 1498.4992 1507.6519 Red. masses -- 1.6333 1.6840 1.8231 Frc consts -- 2.1495 2.2279 2.4416 IR Inten -- 0.9331 0.4837 0.3102 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.01 -0.05 -0.02 -0.01 -0.10 0.02 0.01 0.09 2 1 0.13 0.00 0.14 0.27 0.03 0.27 -0.26 -0.03 -0.26 3 6 -0.03 0.01 0.00 -0.09 0.01 0.04 0.09 -0.01 -0.05 4 1 0.34 -0.01 -0.01 0.53 -0.03 0.02 -0.37 0.02 -0.04 5 6 -0.01 -0.02 0.08 0.04 -0.01 0.02 -0.05 0.00 0.04 6 1 0.13 -0.01 -0.12 0.03 -0.02 0.04 0.06 0.01 -0.12 7 6 -0.03 0.02 0.00 -0.01 0.01 -0.02 -0.01 0.00 0.03 8 1 0.03 0.01 -0.11 0.05 0.02 -0.11 0.02 -0.01 -0.05 9 6 0.00 0.01 0.02 -0.01 0.01 0.01 0.00 -0.01 -0.03 10 1 -0.08 -0.01 -0.08 0.01 0.00 0.06 0.07 -0.01 0.06 11 6 0.03 -0.02 0.02 0.02 -0.01 0.08 -0.05 0.02 -0.03 12 1 -0.03 0.00 -0.12 -0.07 0.02 -0.12 0.05 -0.01 0.19 13 6 0.10 -0.03 -0.07 0.00 0.00 -0.02 0.06 -0.01 -0.05 14 1 -0.19 0.02 0.46 -0.02 0.00 0.01 -0.13 0.02 0.31 15 6 -0.10 0.03 -0.07 0.00 0.00 0.02 -0.06 0.01 -0.05 16 1 0.19 -0.02 0.46 -0.02 0.00 -0.01 0.13 -0.02 0.31 17 6 -0.03 0.02 0.02 0.02 -0.01 -0.08 0.05 -0.02 -0.03 18 1 0.03 0.00 -0.12 -0.07 0.02 0.12 -0.05 0.01 0.19 19 6 0.00 -0.01 0.02 -0.01 0.01 -0.01 0.00 0.01 -0.03 20 1 0.08 0.01 -0.08 0.01 0.00 -0.06 -0.07 0.01 0.06 21 6 0.03 -0.02 0.00 -0.01 0.01 0.02 0.01 0.00 0.03 22 1 -0.03 -0.01 -0.11 0.05 0.02 0.11 -0.02 0.01 -0.05 23 6 0.01 0.02 0.08 0.04 -0.01 -0.02 0.05 0.00 0.04 24 1 -0.13 0.01 -0.12 0.03 -0.02 -0.04 -0.06 -0.01 -0.12 25 6 0.02 0.01 -0.05 -0.02 -0.01 0.10 -0.02 -0.01 0.09 26 1 -0.13 0.00 0.14 0.27 0.03 -0.27 0.26 0.03 -0.26 27 6 0.03 -0.01 0.00 -0.09 0.01 -0.04 -0.09 0.01 -0.05 28 1 -0.34 0.01 -0.01 0.53 -0.03 -0.02 0.37 -0.02 -0.04 58 59 60 A' A' A" Frequencies -- 1587.6921 1649.0061 1649.5461 Red. masses -- 2.1618 5.1513 5.2344 Frc consts -- 3.2107 8.2531 8.3916 IR Inten -- 1.3242 0.8377 5.6228 Atom AN X Y Z X Y Z X Y Z 1 6 0.11 0.00 0.07 -0.03 0.00 -0.03 -0.22 -0.01 -0.12 2 1 -0.12 0.03 -0.25 0.05 0.02 0.07 0.02 0.00 0.24 3 6 -0.08 0.00 -0.03 0.01 0.00 0.06 0.30 0.00 0.07 4 1 0.07 -0.08 -0.04 -0.12 0.00 0.07 -0.34 0.09 0.11 5 6 0.04 0.01 -0.06 0.09 0.03 -0.19 -0.09 0.00 0.04 6 1 -0.05 0.05 0.10 -0.25 0.01 0.25 -0.08 -0.03 0.00 7 6 -0.04 -0.02 0.09 -0.03 -0.03 0.08 0.04 0.01 -0.05 8 1 0.22 0.01 -0.28 0.02 0.01 0.08 -0.10 -0.04 0.11 9 6 -0.06 0.00 -0.07 -0.03 0.01 -0.04 -0.03 0.03 -0.03 10 1 0.22 0.02 0.36 0.06 0.01 0.12 -0.08 -0.03 -0.04 11 6 0.02 0.00 0.02 0.03 -0.01 0.06 0.09 -0.03 0.08 12 1 -0.03 0.00 -0.07 -0.03 0.01 -0.08 -0.06 0.00 -0.25 13 6 0.00 0.01 -0.06 -0.04 0.00 0.35 -0.01 0.01 0.02 14 1 -0.11 -0.01 0.13 0.29 -0.06 -0.20 0.03 0.00 -0.06 15 6 0.00 0.01 0.06 -0.04 0.00 -0.35 0.01 -0.01 0.02 16 1 -0.11 -0.01 -0.13 0.29 -0.06 0.20 -0.03 0.00 -0.06 17 6 0.02 0.00 -0.02 0.03 -0.01 -0.06 -0.09 0.03 0.08 18 1 -0.03 0.00 0.07 -0.03 0.01 0.08 0.06 0.00 -0.25 19 6 -0.06 0.00 0.07 -0.03 0.01 0.04 0.03 -0.03 -0.03 20 1 0.22 0.02 -0.36 0.06 0.01 -0.12 0.08 0.03 -0.04 21 6 -0.04 -0.02 -0.09 -0.03 -0.03 -0.08 -0.04 -0.01 -0.05 22 1 0.22 0.01 0.28 0.02 0.01 -0.08 0.10 0.04 0.11 23 6 0.04 0.01 0.06 0.09 0.03 0.19 0.09 0.00 0.04 24 1 -0.05 0.05 -0.10 -0.25 0.01 -0.25 0.08 0.03 0.00 25 6 0.11 0.00 -0.07 -0.03 0.00 0.03 0.22 0.01 -0.12 26 1 -0.12 0.03 0.25 0.05 0.02 -0.07 -0.02 0.00 0.24 27 6 -0.08 0.00 0.03 0.01 0.00 -0.06 -0.30 0.00 0.07 28 1 0.07 -0.08 0.04 -0.12 0.00 -0.07 0.34 -0.09 0.11 61 62 63 A' A" A' Frequencies -- 1669.6085 1718.8412 1729.2292 Red. masses -- 5.2803 4.3251 4.0224 Frc consts -- 8.6723 7.5286 7.0867 IR Inten -- 8.3286 0.9424 0.6347 Atom AN X Y Z X Y Z X Y Z 1 6 0.14 0.01 0.05 0.00 0.00 0.01 0.10 0.00 0.09 2 1 0.07 -0.03 -0.05 -0.03 0.03 -0.02 -0.08 -0.01 -0.17 3 6 -0.23 0.01 -0.04 0.01 0.00 0.04 -0.08 0.00 -0.05 4 1 0.27 -0.04 -0.07 -0.11 -0.01 0.05 0.13 -0.01 -0.07 5 6 0.07 0.00 -0.03 0.08 0.04 -0.19 -0.05 -0.03 0.15 6 1 0.06 -0.01 -0.01 -0.22 0.05 0.20 0.20 -0.02 -0.17 7 6 -0.01 0.00 0.00 -0.10 -0.04 0.22 0.07 0.03 -0.18 8 1 0.01 0.04 0.01 0.23 0.01 -0.24 -0.23 0.02 0.26 9 6 0.12 -0.04 0.15 -0.10 0.03 -0.10 -0.08 0.01 -0.10 10 1 -0.14 0.02 -0.33 0.06 0.02 0.18 0.13 0.02 0.23 11 6 -0.12 0.03 -0.22 0.10 -0.04 0.09 0.05 -0.01 0.07 12 1 0.11 -0.01 0.24 -0.05 0.00 -0.25 -0.02 -0.01 -0.07 13 6 -0.01 0.00 0.10 0.04 -0.01 -0.06 -0.03 0.00 0.14 14 1 0.09 -0.01 -0.07 -0.08 0.00 0.17 0.14 0.00 -0.14 15 6 -0.01 0.00 -0.10 -0.04 0.01 -0.06 -0.03 0.00 -0.14 16 1 0.09 -0.01 0.07 0.08 0.00 0.17 0.14 0.00 0.14 17 6 -0.12 0.03 0.22 -0.10 0.04 0.09 0.05 -0.01 -0.07 18 1 0.11 -0.01 -0.24 0.05 0.00 -0.25 -0.02 -0.01 0.07 19 6 0.12 -0.04 -0.15 0.10 -0.03 -0.10 -0.08 0.01 0.10 20 1 -0.14 0.02 0.33 -0.06 -0.02 0.18 0.13 0.02 -0.23 21 6 -0.01 0.00 0.00 0.10 0.04 0.22 0.07 0.03 0.18 22 1 0.01 0.04 -0.01 -0.23 -0.01 -0.24 -0.23 0.02 -0.26 23 6 0.07 0.00 0.03 -0.08 -0.04 -0.19 -0.05 -0.03 -0.15 24 1 0.06 -0.01 0.01 0.22 -0.05 0.20 0.20 -0.02 0.17 25 6 0.14 0.01 -0.05 0.00 0.00 0.01 0.10 0.00 -0.09 26 1 0.07 -0.03 0.05 0.03 -0.03 -0.02 -0.08 -0.01 0.17 27 6 -0.23 0.01 0.04 -0.01 0.00 0.04 -0.08 0.00 0.05 28 1 0.27 -0.04 0.07 0.11 0.01 0.05 0.13 -0.01 0.07 64 65 66 A" A" A' Frequencies -- 1754.7639 3213.7283 3213.9950 Red. masses -- 4.6035 1.0871 1.0871 Frc consts -- 8.3517 6.6151 6.6163 IR Inten -- 2.0692 3.3180 25.8486 Atom AN X Y Z X Y Z X Y Z 1 6 -0.10 0.00 -0.11 -0.01 0.00 0.01 0.01 0.00 0.00 2 1 0.11 -0.01 0.18 0.08 -0.02 -0.06 -0.08 0.02 0.06 3 6 0.06 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 0.02 4 1 -0.08 0.01 0.06 0.01 0.02 0.25 -0.01 -0.02 -0.24 5 6 0.04 0.03 -0.12 0.04 -0.02 0.03 -0.04 0.02 -0.03 6 1 -0.14 0.01 0.12 -0.49 0.25 -0.34 0.49 -0.25 0.34 7 6 -0.05 -0.02 0.13 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.12 0.00 -0.12 0.03 -0.02 0.02 -0.03 0.02 -0.02 9 6 0.16 -0.04 0.18 0.00 0.00 0.00 0.00 0.00 0.00 10 1 -0.11 -0.03 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 11 6 -0.14 0.06 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.06 0.01 0.33 0.00 0.00 0.00 0.01 0.00 0.00 13 6 0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.04 0.00 0.08 0.03 -0.01 0.02 -0.02 0.01 -0.01 15 6 -0.02 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.04 0.00 0.08 -0.03 0.01 0.02 -0.02 0.01 0.01 17 6 0.14 -0.06 -0.12 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.06 -0.01 0.33 0.00 0.00 0.00 0.01 0.00 0.00 19 6 -0.16 0.04 0.18 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.11 0.03 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.05 0.02 0.13 0.00 0.00 0.00 0.00 0.00 0.00 22 1 -0.12 0.00 -0.12 -0.03 0.02 0.02 -0.03 0.02 0.02 23 6 -0.04 -0.03 -0.12 -0.04 0.02 0.03 -0.04 0.02 0.03 24 1 0.14 -0.01 0.12 0.49 -0.25 -0.34 0.49 -0.25 -0.34 25 6 0.10 0.00 -0.11 0.01 0.00 0.01 0.01 0.00 0.00 26 1 -0.11 0.01 0.18 -0.08 0.02 -0.06 -0.08 0.02 -0.06 27 6 -0.06 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.02 28 1 0.08 -0.01 0.06 -0.01 -0.02 0.25 -0.01 -0.02 0.24 67 68 69 A" A' A" Frequencies -- 3227.6504 3228.0413 3228.0817 Red. masses -- 1.0868 1.0865 1.0877 Frc consts -- 6.6706 6.6706 6.6783 IR Inten -- 10.0042 10.7125 5.6957 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.01 0.02 -0.04 0.01 0.03 -0.02 0.00 0.02 2 1 0.35 -0.07 -0.26 0.42 -0.08 -0.32 0.23 -0.05 -0.18 3 6 0.00 0.00 -0.03 0.00 0.00 -0.03 0.00 0.00 -0.02 4 1 0.01 0.02 0.31 0.01 0.03 0.39 0.01 0.02 0.23 5 6 -0.01 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 -0.01 6 1 0.14 -0.07 0.10 0.17 -0.09 0.12 0.10 -0.05 0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.01 9 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 10 1 0.00 0.00 0.00 -0.03 0.02 0.02 -0.07 0.04 0.05 11 6 0.03 -0.02 -0.01 0.00 0.00 0.00 -0.04 0.02 0.02 12 1 -0.32 0.18 0.18 -0.02 0.01 0.01 0.44 -0.26 -0.25 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 -0.05 0.02 -0.03 -0.01 0.00 -0.01 -0.04 0.02 -0.03 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.05 -0.02 -0.03 -0.01 0.00 0.01 0.04 -0.02 -0.03 17 6 -0.03 0.02 -0.01 0.00 0.00 0.00 0.04 -0.02 0.02 18 1 0.32 -0.18 0.18 -0.02 0.01 -0.01 -0.44 0.26 -0.25 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 20 1 0.00 0.00 0.00 -0.03 0.02 -0.02 0.07 -0.04 0.05 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.00 0.00 0.00 -0.01 0.01 0.01 0.01 -0.01 -0.01 23 6 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.00 -0.01 24 1 -0.14 0.07 0.10 0.17 -0.09 -0.12 -0.10 0.05 0.07 25 6 0.03 -0.01 0.02 -0.04 0.01 -0.03 0.02 0.00 0.02 26 1 -0.35 0.07 -0.26 0.42 -0.08 0.32 -0.23 0.05 -0.18 27 6 0.00 0.00 -0.03 0.00 0.00 0.03 0.00 0.00 -0.02 28 1 -0.01 -0.02 0.31 0.01 0.03 -0.39 -0.01 -0.02 0.23 70 71 72 A" A' A" Frequencies -- 3232.7852 3244.8100 3247.1559 Red. masses -- 1.0859 1.0921 1.0937 Frc consts -- 6.6862 6.7748 6.7946 IR Inten -- 0.8774 21.6321 73.3022 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 0.02 2 1 0.05 -0.01 -0.04 -0.07 0.01 0.05 0.35 -0.07 -0.26 3 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.05 4 1 0.00 0.00 0.02 0.01 0.01 0.15 -0.02 -0.04 -0.53 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.01 6 1 0.04 -0.02 0.03 0.03 -0.01 0.02 -0.10 0.05 -0.07 7 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 1 -0.05 0.03 -0.03 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 1 -0.02 0.01 0.01 -0.03 0.02 0.02 -0.04 0.02 0.03 11 6 0.00 0.00 0.00 -0.05 0.03 0.03 0.00 0.00 0.00 12 1 0.01 0.00 0.00 0.53 -0.31 -0.30 0.00 0.00 0.00 13 6 -0.05 0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.57 -0.22 0.32 0.00 0.00 0.00 -0.02 0.01 -0.01 15 6 0.05 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 16 1 -0.57 0.22 0.32 0.00 0.00 0.00 0.02 -0.01 -0.01 17 6 0.00 0.00 0.00 -0.05 0.03 -0.03 0.00 0.00 0.00 18 1 -0.01 0.00 0.00 0.53 -0.31 0.30 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 1 0.02 -0.01 0.01 -0.03 0.02 -0.02 0.04 -0.02 0.03 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 1 0.05 -0.03 -0.03 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 -0.01 0.00 0.01 24 1 -0.04 0.02 0.03 0.03 -0.01 -0.02 0.10 -0.05 -0.07 25 6 0.00 0.00 0.00 0.01 0.00 0.00 0.03 -0.01 0.02 26 1 -0.05 0.01 -0.04 -0.07 0.01 -0.05 -0.35 0.07 -0.26 27 6 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.05 28 1 0.00 0.00 0.02 0.01 0.01 -0.15 0.02 0.04 -0.53 73 74 75 A' A' A" Frequencies -- 3247.5892 3252.4640 3271.9633 Red. masses -- 1.0934 1.0941 1.0870 Frc consts -- 6.7946 6.8190 6.8566 IR Inten -- 11.3993 22.0951 3.8779 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.01 -0.02 0.00 0.00 0.00 -0.01 0.00 0.00 2 1 -0.34 0.07 0.26 -0.03 0.01 0.02 0.06 -0.01 -0.05 3 6 0.00 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.02 0.03 0.51 0.00 0.00 0.05 0.00 0.00 -0.01 5 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 1 0.10 -0.05 0.06 0.02 -0.01 0.02 0.02 -0.01 0.01 7 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 8 1 0.00 0.00 0.00 -0.04 0.02 -0.03 0.20 -0.13 0.12 9 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 0.02 0.02 10 1 0.04 -0.02 -0.02 0.00 0.00 0.00 0.49 -0.28 -0.31 11 6 0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 12 1 -0.14 0.08 0.08 -0.02 0.01 0.01 0.06 -0.04 -0.03 13 6 0.01 0.00 0.00 -0.05 0.02 -0.03 0.00 0.00 0.00 14 1 -0.06 0.02 -0.03 0.57 -0.22 0.33 0.03 -0.01 0.02 15 6 0.01 0.00 0.00 -0.05 0.02 0.03 0.00 0.00 0.00 16 1 -0.06 0.02 0.03 0.57 -0.22 -0.33 -0.03 0.01 0.02 17 6 0.01 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 18 1 -0.14 0.08 -0.08 -0.02 0.01 -0.01 -0.06 0.04 -0.03 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.02 0.02 20 1 0.04 -0.02 0.02 0.00 0.00 0.00 -0.49 0.28 -0.31 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 22 1 0.00 0.00 0.00 -0.04 0.02 0.03 -0.20 0.13 0.12 23 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.10 -0.05 -0.06 0.02 -0.01 -0.02 -0.02 0.01 0.01 25 6 0.03 -0.01 0.02 0.00 0.00 0.00 0.01 0.00 0.00 26 1 -0.34 0.07 -0.26 -0.03 0.01 -0.02 -0.06 0.01 -0.05 27 6 0.00 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.00 28 1 0.02 0.03 -0.51 0.00 0.00 -0.05 0.00 0.00 -0.01 76 77 78 A' A" A' Frequencies -- 3293.0141 3294.7564 3317.9038 Red. masses -- 1.0836 1.0874 1.0848 Frc consts -- 6.9232 6.9547 7.0357 IR Inten -- 7.0326 0.5385 5.8655 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 1 0.04 -0.01 -0.04 -0.02 0.00 0.01 -0.01 0.00 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 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 1 0.01 -0.01 0.01 0.03 -0.01 0.02 0.03 -0.01 0.02 7 6 -0.01 0.01 -0.01 -0.04 0.03 -0.03 -0.04 0.03 -0.03 8 1 0.17 -0.11 0.11 0.49 -0.30 0.30 0.50 -0.31 0.31 9 6 -0.04 0.02 0.03 0.02 -0.01 -0.01 0.01 -0.01 -0.01 10 1 0.50 -0.29 -0.32 -0.21 0.11 0.13 -0.18 0.10 0.11 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.04 -0.02 -0.02 -0.01 0.01 0.01 -0.01 0.01 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.02 -0.01 0.01 0.04 -0.02 0.03 0.04 -0.01 0.02 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 1 0.02 -0.01 -0.01 -0.04 0.02 0.03 0.04 -0.01 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.04 -0.02 0.02 0.01 -0.01 0.01 -0.01 0.01 0.00 19 6 -0.04 0.02 -0.03 -0.02 0.01 -0.01 0.01 -0.01 0.01 20 1 0.50 -0.29 0.32 0.21 -0.11 0.13 -0.18 0.10 -0.11 21 6 -0.01 0.01 0.01 0.04 -0.03 -0.03 -0.04 0.03 0.03 22 1 0.17 -0.11 -0.11 -0.49 0.30 0.30 0.50 -0.31 -0.31 23 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 -0.01 -0.01 -0.03 0.01 0.02 0.03 -0.01 -0.02 25 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 1 0.04 -0.01 0.04 0.02 0.00 0.01 -0.01 0.00 -0.01 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 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 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 6 and mass 12.00000 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 1 and mass 1.00783 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 1 and mass 1.00783 Atom 23 has atomic number 6 and mass 12.00000 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 6 and mass 12.00000 Atom 26 has atomic number 1 and mass 1.00783 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 1 and mass 1.00783 Molecular mass: 182.10955 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- 2052.489073193.152475184.63033 X 0.00000 0.99993 -0.01224 Y 0.00000 0.01224 0.99993 Z 1.00000 0.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.04220 0.02712 0.01671 Rotational constants (GHZ): 0.87929 0.56519 0.34809 Zero-point vibrational energy 636958.1 (Joules/Mol) 152.23663 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 149.63 175.90 195.53 214.62 274.41 (Kelvin) 279.49 367.02 411.79 426.84 458.34 522.09 523.10 545.50 580.96 665.94 716.74 728.09 838.20 921.72 967.61 1061.76 1137.27 1143.04 1178.05 1201.92 1306.29 1366.05 1372.64 1393.36 1442.55 1449.10 1474.24 1478.41 1499.89 1518.40 1531.34 1538.28 1572.04 1578.07 1612.91 1695.18 1725.42 1780.04 1804.17 1855.97 1858.35 1921.59 1934.95 1951.48 1967.31 1973.79 1999.11 2002.30 2050.05 2150.30 2156.00 2169.17 2284.3