Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/379053/Gau-2542.inp" -scrdir="/scratch/webmo-13362/379053/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 2543. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64L-G09RevD.01 24-Apr-2013 20-May-2019 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. %MEM=8GB -------------------------------------------- #N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity -------------------------------------------- 1/14=-1,18=20,19=15,26=3,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=1,6=6,7=1,11=2,16=1,25=1,30=1,71=1,74=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=3/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------- C20H28O2 isotretinoin --------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 C 2 B2 1 A1 C 3 B3 2 A2 1 D1 0 C 4 B4 3 A3 2 D2 0 C 1 B5 2 A4 3 D3 0 C 6 B6 1 A5 2 D4 0 H 7 B7 6 A6 1 D5 0 H 7 B8 6 A7 1 D6 0 H 7 B9 6 A8 1 D7 0 C 6 B10 1 A9 2 D8 0 H 11 B11 6 A10 1 D9 0 H 11 B12 6 A11 1 D10 0 H 11 B13 6 A12 1 D11 0 C 5 B14 6 A13 1 D12 0 C 15 B15 5 A14 6 D13 0 C 16 B16 15 A15 5 D14 0 C 17 B17 16 A16 15 D15 0 H 18 B18 17 A17 16 D16 0 H 18 B19 17 A18 16 D17 0 H 18 B20 17 A19 16 D18 0 C 17 B21 16 A20 15 D19 0 C 22 B22 17 A21 16 D20 0 C 23 B23 22 A22 17 D21 0 C 24 B24 23 A23 22 D22 0 C 25 B25 24 A24 23 D23 0 C 26 B26 25 A25 24 D24 0 O 27 B27 26 A26 25 D25 0 O 27 B28 26 A27 25 D26 0 H 29 B29 27 A28 26 D27 0 H 26 B30 25 A29 24 D28 0 C 25 B31 24 A30 23 D29 0 H 32 B32 25 A31 24 D30 0 H 32 B33 25 A32 24 D31 0 H 32 B34 25 A33 24 D32 0 H 24 B35 23 A34 22 D33 0 H 23 B36 22 A35 17 D34 0 H 22 B37 17 A36 16 D35 0 H 16 B38 15 A37 5 D36 0 H 15 B39 5 A38 6 D37 0 C 4 B40 5 A39 6 D38 0 H 41 B41 4 A40 5 D39 0 H 41 B42 4 A41 5 D40 0 H 41 B43 4 A42 5 D41 0 H 3 B44 4 A43 5 D42 0 H 3 B45 4 A44 5 D43 0 H 2 B46 1 A45 6 D44 0 H 2 B47 1 A46 6 D45 0 H 1 B48 2 A47 3 D46 0 H 1 B49 2 A48 3 D47 0 Variables: B1 1.52534 B2 1.52576 B3 1.51447 B4 1.35467 B5 1.54654 B6 1.54849 B7 1.11223 B8 1.11343 B9 1.11324 B10 1.54724 B11 1.11377 B12 1.11472 B13 1.11367 B14 1.35139 B15 1.34422 B16 1.35068 B17 1.51717 B18 1.11103 B19 1.11459 B20 1.1129 B21 1.34981 B22 1.34503 B23 1.3381 B24 1.34916 B25 1.35119 B26 1.3628 B27 1.21035 B28 1.34649 B29 0.97106 B30 1.10285 B31 1.52791 B32 1.11698 B33 1.11184 B34 1.11672 B35 1.10333 B36 1.09129 B37 1.10501 B38 1.09561 B39 1.0967 B40 1.51681 B41 1.11199 B42 1.11352 B43 1.11468 B44 1.1145 B45 1.11537 B46 1.11516 B47 1.11782 B48 1.11586 B49 1.11445 A1 106.33114 A2 114.73551 A3 123.70035 A4 112.0801 A5 105.64415 A6 114.06736 A7 111.04931 A8 110.50062 A9 109.81001 A10 111.85668 A11 112.42735 A12 111.25225 A13 115.78349 A14 129.36311 A15 125.55972 A16 121.52189 A17 113.19511 A18 112.9972 A19 109.41509 A20 117.36472 A21 124.50082 A22 124.21895 A23 128.6323 A24 130.25653 A25 131.92176 A26 118.3147 A27 127.74899 A28 103.22593 A29 116.12812 A30 113.53195 A31 110.87091 A32 112.80248 A33 111.48049 A34 115.93588 A35 119.3502 A36 118.86263 A37 117.54574 A38 116.38605 A39 127.03384 A40 114.13315 A41 110.90009 A42 110.42294 A43 108.424 A44 108.72248 A45 111.3152 A46 110.79658 A47 107.52819 A48 110.22851 D1 46.13063 D2 -9.38737 D3 -64.08119 D4 166.43004 D5 173.49492 D6 -65.42397 D7 54.55355 D8 -77.13344 D9 74.02284 D10 -165.51967 D11 -46.2546 D12 175.60118 D13 163.88625 D14 -174.00277 D15 -6.13902 D16 -155.97233 D17 -40.66472 D18 83.41831 D19 170.7301 D20 -166.17221 D21 178.6846 D22 -171.51997 D23 21.71434 D24 8.63835 D25 176.92478 D26 2.16716 D27 165.7334 D28 -176.90972 D29 -161.51075 D30 49.49429 D31 167.31508 D32 -72.86691 D33 11.55279 D34 -1.23427 D35 8.10556 D36 -1.45943 D37 -8.25414 D38 164.14246 D39 -25.31 D40 100.96097 D41 -140.54755 D42 112.6486 D43 -130.78759 D44 57.68835 D45 176.56649 D46 56.65565 D47 171.83061 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5253 estimate D2E/DX2 ! ! R2 R(1,6) 1.5465 estimate D2E/DX2 ! ! R3 R(1,49) 1.1159 estimate D2E/DX2 ! ! R4 R(1,50) 1.1145 estimate D2E/DX2 ! ! R5 R(2,3) 1.5258 estimate D2E/DX2 ! ! R6 R(2,47) 1.1152 estimate D2E/DX2 ! ! R7 R(2,48) 1.1178 estimate D2E/DX2 ! ! R8 R(3,4) 1.5145 estimate D2E/DX2 ! ! R9 R(3,45) 1.1145 estimate D2E/DX2 ! ! R10 R(3,46) 1.1154 estimate D2E/DX2 ! ! R11 R(4,5) 1.3547 estimate D2E/DX2 ! ! R12 R(4,41) 1.5168 estimate D2E/DX2 ! ! R13 R(5,6) 1.5428 estimate D2E/DX2 ! ! R14 R(5,15) 1.3514 estimate D2E/DX2 ! ! R15 R(6,7) 1.5485 estimate D2E/DX2 ! ! R16 R(6,11) 1.5472 estimate D2E/DX2 ! ! R17 R(7,8) 1.1122 estimate D2E/DX2 ! ! R18 R(7,9) 1.1134 estimate D2E/DX2 ! ! R19 R(7,10) 1.1132 estimate D2E/DX2 ! ! R20 R(11,12) 1.1138 estimate D2E/DX2 ! ! R21 R(11,13) 1.1147 estimate D2E/DX2 ! ! R22 R(11,14) 1.1137 estimate D2E/DX2 ! ! R23 R(15,16) 1.3442 estimate D2E/DX2 ! ! R24 R(15,40) 1.0967 estimate D2E/DX2 ! ! R25 R(16,17) 1.3507 estimate D2E/DX2 ! ! R26 R(16,39) 1.0956 estimate D2E/DX2 ! ! R27 R(17,18) 1.5172 estimate D2E/DX2 ! ! R28 R(17,22) 1.3498 estimate D2E/DX2 ! ! R29 R(18,19) 1.111 estimate D2E/DX2 ! ! R30 R(18,20) 1.1146 estimate D2E/DX2 ! ! R31 R(18,21) 1.1129 estimate D2E/DX2 ! ! R32 R(22,23) 1.345 estimate D2E/DX2 ! ! R33 R(22,38) 1.105 estimate D2E/DX2 ! ! R34 R(23,24) 1.3381 estimate D2E/DX2 ! ! R35 R(23,37) 1.0913 estimate D2E/DX2 ! ! R36 R(24,25) 1.3492 estimate D2E/DX2 ! ! R37 R(24,36) 1.1033 estimate D2E/DX2 ! ! R38 R(25,26) 1.3512 estimate D2E/DX2 ! ! R39 R(25,32) 1.5279 estimate D2E/DX2 ! ! R40 R(26,27) 1.3628 estimate D2E/DX2 ! ! R41 R(26,31) 1.1029 estimate D2E/DX2 ! ! R42 R(27,28) 1.2103 estimate D2E/DX2 ! ! R43 R(27,29) 1.3465 estimate D2E/DX2 ! ! R44 R(29,30) 0.9711 estimate D2E/DX2 ! ! R45 R(32,33) 1.117 estimate D2E/DX2 ! ! R46 R(32,34) 1.1118 estimate D2E/DX2 ! ! R47 R(32,35) 1.1167 estimate D2E/DX2 ! ! R48 R(41,42) 1.112 estimate D2E/DX2 ! ! R49 R(41,43) 1.1135 estimate D2E/DX2 ! ! R50 R(41,44) 1.1147 estimate D2E/DX2 ! ! A1 A(2,1,6) 112.0801 estimate D2E/DX2 ! ! A2 A(2,1,49) 107.5282 estimate D2E/DX2 ! ! A3 A(2,1,50) 110.2285 estimate D2E/DX2 ! ! A4 A(6,1,49) 109.78 estimate D2E/DX2 ! ! A5 A(6,1,50) 110.9379 estimate D2E/DX2 ! ! A6 A(49,1,50) 106.0501 estimate D2E/DX2 ! ! A7 A(1,2,3) 106.3311 estimate D2E/DX2 ! ! A8 A(1,2,47) 111.3152 estimate D2E/DX2 ! ! A9 A(1,2,48) 110.7966 estimate D2E/DX2 ! ! A10 A(3,2,47) 111.6223 estimate D2E/DX2 ! ! A11 A(3,2,48) 109.8718 estimate D2E/DX2 ! ! A12 A(47,2,48) 106.9501 estimate D2E/DX2 ! ! A13 A(2,3,4) 114.7355 estimate D2E/DX2 ! ! A14 A(2,3,45) 108.9562 estimate D2E/DX2 ! ! A15 A(2,3,46) 108.292 estimate D2E/DX2 ! ! A16 A(4,3,45) 108.424 estimate D2E/DX2 ! ! A17 A(4,3,46) 108.7225 estimate D2E/DX2 ! ! A18 A(45,3,46) 107.4802 estimate D2E/DX2 ! ! A19 A(3,4,5) 123.7003 estimate D2E/DX2 ! ! A20 A(3,4,41) 109.1943 estimate D2E/DX2 ! ! A21 A(5,4,41) 127.0338 estimate D2E/DX2 ! ! A22 A(4,5,6) 119.3265 estimate D2E/DX2 ! ! A23 A(4,5,15) 124.8822 estimate D2E/DX2 ! ! A24 A(6,5,15) 115.7835 estimate D2E/DX2 ! ! A25 A(1,6,5) 112.7803 estimate D2E/DX2 ! ! A26 A(1,6,7) 105.6442 estimate D2E/DX2 ! ! A27 A(1,6,11) 109.81 estimate D2E/DX2 ! ! A28 A(5,6,7) 111.2825 estimate D2E/DX2 ! ! A29 A(5,6,11) 109.0182 estimate D2E/DX2 ! ! A30 A(7,6,11) 108.177 estimate D2E/DX2 ! ! A31 A(6,7,8) 114.0674 estimate D2E/DX2 ! ! A32 A(6,7,9) 111.0493 estimate D2E/DX2 ! ! A33 A(6,7,10) 110.5006 estimate D2E/DX2 ! ! A34 A(8,7,9) 107.0643 estimate D2E/DX2 ! ! A35 A(8,7,10) 105.7262 estimate D2E/DX2 ! ! A36 A(9,7,10) 108.1194 estimate D2E/DX2 ! ! A37 A(6,11,12) 111.8567 estimate D2E/DX2 ! ! A38 A(6,11,13) 112.4274 estimate D2E/DX2 ! ! A39 A(6,11,14) 111.2522 estimate D2E/DX2 ! ! A40 A(12,11,13) 107.0285 estimate D2E/DX2 ! ! A41 A(12,11,14) 107.5284 estimate D2E/DX2 ! ! A42 A(13,11,14) 106.4308 estimate D2E/DX2 ! ! A43 A(5,15,16) 129.3631 estimate D2E/DX2 ! ! A44 A(5,15,40) 116.3861 estimate D2E/DX2 ! ! A45 A(16,15,40) 113.8426 estimate D2E/DX2 ! ! A46 A(15,16,17) 125.5597 estimate D2E/DX2 ! ! A47 A(15,16,39) 117.5457 estimate D2E/DX2 ! ! A48 A(17,16,39) 116.5033 estimate D2E/DX2 ! ! A49 A(16,17,18) 121.5219 estimate D2E/DX2 ! ! A50 A(16,17,22) 117.3647 estimate D2E/DX2 ! ! A51 A(18,17,22) 121.0378 estimate D2E/DX2 ! ! A52 A(17,18,19) 113.1951 estimate D2E/DX2 ! ! A53 A(17,18,20) 112.9972 estimate D2E/DX2 ! ! A54 A(17,18,21) 109.4151 estimate D2E/DX2 ! ! A55 A(19,18,20) 101.9946 estimate D2E/DX2 ! ! A56 A(19,18,21) 108.0885 estimate D2E/DX2 ! ! A57 A(20,18,21) 110.8948 estimate D2E/DX2 ! ! A58 A(17,22,23) 124.5008 estimate D2E/DX2 ! ! A59 A(17,22,38) 118.8626 estimate D2E/DX2 ! ! A60 A(23,22,38) 116.4062 estimate D2E/DX2 ! ! A61 A(22,23,24) 124.2189 estimate D2E/DX2 ! ! A62 A(22,23,37) 119.3502 estimate D2E/DX2 ! ! A63 A(24,23,37) 116.4308 estimate D2E/DX2 ! ! A64 A(23,24,25) 128.6323 estimate D2E/DX2 ! ! A65 A(23,24,36) 115.9359 estimate D2E/DX2 ! ! A66 A(25,24,36) 115.3678 estimate D2E/DX2 ! ! A67 A(24,25,26) 130.2565 estimate D2E/DX2 ! ! A68 A(24,25,32) 113.532 estimate D2E/DX2 ! ! A69 A(26,25,32) 116.1408 estimate D2E/DX2 ! ! A70 A(25,26,27) 131.9218 estimate D2E/DX2 ! ! A71 A(25,26,31) 116.1281 estimate D2E/DX2 ! ! A72 A(27,26,31) 111.7569 estimate D2E/DX2 ! ! A73 A(26,27,28) 118.3147 estimate D2E/DX2 ! ! A74 A(26,27,29) 127.749 estimate D2E/DX2 ! ! A75 A(28,27,29) 113.7539 estimate D2E/DX2 ! ! A76 A(27,29,30) 103.2259 estimate D2E/DX2 ! ! A77 A(25,32,33) 110.8709 estimate D2E/DX2 ! ! A78 A(25,32,34) 112.8025 estimate D2E/DX2 ! ! A79 A(25,32,35) 111.4805 estimate D2E/DX2 ! ! A80 A(33,32,34) 105.3035 estimate D2E/DX2 ! ! A81 A(33,32,35) 109.5688 estimate D2E/DX2 ! ! A82 A(34,32,35) 106.5367 estimate D2E/DX2 ! ! A83 A(4,41,42) 114.1332 estimate D2E/DX2 ! ! A84 A(4,41,43) 110.9001 estimate D2E/DX2 ! ! A85 A(4,41,44) 110.4229 estimate D2E/DX2 ! ! A86 A(42,41,43) 111.0092 estimate D2E/DX2 ! ! A87 A(42,41,44) 102.8252 estimate D2E/DX2 ! ! A88 A(43,41,44) 107.0464 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -64.0812 estimate D2E/DX2 ! ! D2 D(6,1,2,47) 57.6883 estimate D2E/DX2 ! ! D3 D(6,1,2,48) 176.5665 estimate D2E/DX2 ! ! D4 D(49,1,2,3) 56.6556 estimate D2E/DX2 ! ! D5 D(49,1,2,47) 178.4252 estimate D2E/DX2 ! ! D6 D(49,1,2,48) -62.6967 estimate D2E/DX2 ! ! D7 D(50,1,2,3) 171.8306 estimate D2E/DX2 ! ! D8 D(50,1,2,47) -66.3998 estimate D2E/DX2 ! ! D9 D(50,1,2,48) 52.4783 estimate D2E/DX2 ! ! D10 D(2,1,6,5) 44.666 estimate D2E/DX2 ! ! D11 D(2,1,6,7) 166.43 estimate D2E/DX2 ! ! D12 D(2,1,6,11) -77.1334 estimate D2E/DX2 ! ! D13 D(49,1,6,5) -74.7584 estimate D2E/DX2 ! ! D14 D(49,1,6,7) 47.0057 estimate D2E/DX2 ! ! D15 D(49,1,6,11) 163.4422 estimate D2E/DX2 ! ! D16 D(50,1,6,5) 168.3576 estimate D2E/DX2 ! ! D17 D(50,1,6,7) -69.8784 estimate D2E/DX2 ! ! D18 D(50,1,6,11) 46.5582 estimate D2E/DX2 ! ! D19 D(1,2,3,4) 46.1306 estimate D2E/DX2 ! ! D20 D(1,2,3,45) -75.616 estimate D2E/DX2 ! ! D21 D(1,2,3,46) 167.7658 estimate D2E/DX2 ! ! D22 D(47,2,3,4) -75.4431 estimate D2E/DX2 ! ! D23 D(47,2,3,45) 162.8102 estimate D2E/DX2 ! ! D24 D(47,2,3,46) 46.1921 estimate D2E/DX2 ! ! D25 D(48,2,3,4) 166.0849 estimate D2E/DX2 ! ! D26 D(48,2,3,45) 44.3383 estimate D2E/DX2 ! ! D27 D(48,2,3,46) -72.2799 estimate D2E/DX2 ! ! D28 D(2,3,4,5) -9.3874 estimate D2E/DX2 ! ! D29 D(2,3,4,41) 173.4986 estimate D2E/DX2 ! ! D30 D(45,3,4,5) 112.6486 estimate D2E/DX2 ! ! D31 D(45,3,4,41) -64.4654 estimate D2E/DX2 ! ! D32 D(46,3,4,5) -130.7876 estimate D2E/DX2 ! ! D33 D(46,3,4,41) 52.0984 estimate D2E/DX2 ! ! D34 D(3,4,5,6) -12.4427 estimate D2E/DX2 ! ! D35 D(3,4,5,15) 166.4957 estimate D2E/DX2 ! ! D36 D(41,4,5,6) 164.1425 estimate D2E/DX2 ! ! D37 D(41,4,5,15) -16.9192 estimate D2E/DX2 ! ! D38 D(3,4,41,42) 151.6822 estimate D2E/DX2 ! ! D39 D(3,4,41,43) -82.0469 estimate D2E/DX2 ! ! D40 D(3,4,41,44) 36.4446 estimate D2E/DX2 ! ! D41 D(5,4,41,42) -25.31 estimate D2E/DX2 ! ! D42 D(5,4,41,43) 100.961 estimate D2E/DX2 ! ! D43 D(5,4,41,44) -140.5475 estimate D2E/DX2 ! ! D44 D(4,5,6,1) -5.366 estimate D2E/DX2 ! ! D45 D(4,5,6,7) -123.8862 estimate D2E/DX2 ! ! D46 D(4,5,6,11) 116.8796 estimate D2E/DX2 ! ! D47 D(15,5,6,1) 175.6012 estimate D2E/DX2 ! ! D48 D(15,5,6,7) 57.0809 estimate D2E/DX2 ! ! D49 D(15,5,6,11) -62.1532 estimate D2E/DX2 ! ! D50 D(4,5,15,16) -15.0859 estimate D2E/DX2 ! ! D51 D(4,5,15,40) 172.7738 estimate D2E/DX2 ! ! D52 D(6,5,15,16) 163.8862 estimate D2E/DX2 ! ! D53 D(6,5,15,40) -8.2541 estimate D2E/DX2 ! ! D54 D(1,6,7,8) 173.4949 estimate D2E/DX2 ! ! D55 D(1,6,7,9) -65.424 estimate D2E/DX2 ! ! D56 D(1,6,7,10) 54.5535 estimate D2E/DX2 ! ! D57 D(5,6,7,8) -63.7801 estimate D2E/DX2 ! ! D58 D(5,6,7,9) 57.301 estimate D2E/DX2 ! ! D59 D(5,6,7,10) 177.2785 estimate D2E/DX2 ! ! D60 D(11,6,7,8) 55.9547 estimate D2E/DX2 ! ! D61 D(11,6,7,9) 177.0358 estimate D2E/DX2 ! ! D62 D(11,6,7,10) -62.9867 estimate D2E/DX2 ! ! D63 D(1,6,11,12) 74.0228 estimate D2E/DX2 ! ! D64 D(1,6,11,13) -165.5197 estimate D2E/DX2 ! ! D65 D(1,6,11,14) -46.2546 estimate D2E/DX2 ! ! D66 D(5,6,11,12) -49.9969 estimate D2E/DX2 ! ! D67 D(5,6,11,13) 70.4606 estimate D2E/DX2 ! ! D68 D(5,6,11,14) -170.2743 estimate D2E/DX2 ! ! D69 D(7,6,11,12) -171.1456 estimate D2E/DX2 ! ! D70 D(7,6,11,13) -50.6881 estimate D2E/DX2 ! ! D71 D(7,6,11,14) 68.577 estimate D2E/DX2 ! ! D72 D(5,15,16,17) -174.0028 estimate D2E/DX2 ! ! D73 D(5,15,16,39) -1.4594 estimate D2E/DX2 ! ! D74 D(40,15,16,17) -1.6995 estimate D2E/DX2 ! ! D75 D(40,15,16,39) 170.8438 estimate D2E/DX2 ! ! D76 D(15,16,17,18) -6.139 estimate D2E/DX2 ! ! D77 D(15,16,17,22) 170.7301 estimate D2E/DX2 ! ! D78 D(39,16,17,18) -178.7516 estimate D2E/DX2 ! ! D79 D(39,16,17,22) -1.8825 estimate D2E/DX2 ! ! D80 D(16,17,18,19) -155.9723 estimate D2E/DX2 ! ! D81 D(16,17,18,20) -40.6647 estimate D2E/DX2 ! ! D82 D(16,17,18,21) 83.4183 estimate D2E/DX2 ! ! D83 D(22,17,18,19) 27.2729 estimate D2E/DX2 ! ! D84 D(22,17,18,20) 142.5805 estimate D2E/DX2 ! ! D85 D(22,17,18,21) -93.3364 estimate D2E/DX2 ! ! D86 D(16,17,22,23) -166.1722 estimate D2E/DX2 ! ! D87 D(16,17,22,38) 8.1056 estimate D2E/DX2 ! ! D88 D(18,17,22,23) 10.713 estimate D2E/DX2 ! ! D89 D(18,17,22,38) -175.0093 estimate D2E/DX2 ! ! D90 D(17,22,23,24) 178.6846 estimate D2E/DX2 ! ! D91 D(17,22,23,37) -1.2343 estimate D2E/DX2 ! ! D92 D(38,22,23,24) 4.2794 estimate D2E/DX2 ! ! D93 D(38,22,23,37) -175.6395 estimate D2E/DX2 ! ! D94 D(22,23,24,25) -171.52 estimate D2E/DX2 ! ! D95 D(22,23,24,36) 11.5528 estimate D2E/DX2 ! ! D96 D(37,23,24,25) 8.4011 estimate D2E/DX2 ! ! D97 D(37,23,24,36) -168.5262 estimate D2E/DX2 ! ! D98 D(23,24,25,26) 21.7143 estimate D2E/DX2 ! ! D99 D(23,24,25,32) -161.5107 estimate D2E/DX2 ! ! D100 D(36,24,25,26) -161.3438 estimate D2E/DX2 ! ! D101 D(36,24,25,32) 15.4311 estimate D2E/DX2 ! ! D102 D(24,25,26,27) 8.6383 estimate D2E/DX2 ! ! D103 D(24,25,26,31) -176.9097 estimate D2E/DX2 ! ! D104 D(32,25,26,27) -168.0678 estimate D2E/DX2 ! ! D105 D(32,25,26,31) 6.3841 estimate D2E/DX2 ! ! D106 D(24,25,32,33) 49.4943 estimate D2E/DX2 ! ! D107 D(24,25,32,34) 167.3151 estimate D2E/DX2 ! ! D108 D(24,25,32,35) -72.8669 estimate D2E/DX2 ! ! D109 D(26,25,32,33) -133.247 estimate D2E/DX2 ! ! D110 D(26,25,32,34) -15.4262 estimate D2E/DX2 ! ! D111 D(26,25,32,35) 104.3918 estimate D2E/DX2 ! ! D112 D(25,26,27,28) 176.9248 estimate D2E/DX2 ! ! D113 D(25,26,27,29) 2.1672 estimate D2E/DX2 ! ! D114 D(31,26,27,28) 2.2874 estimate D2E/DX2 ! ! D115 D(31,26,27,29) -172.4702 estimate D2E/DX2 ! ! D116 D(26,27,29,30) 165.7334 estimate D2E/DX2 ! ! D117 D(28,27,29,30) -9.2248 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 265 maximum allowed number of steps= 300. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.525337 3 6 0 1.464202 0.000000 1.954363 4 6 0 2.340381 0.991642 1.217756 5 6 0 1.934001 1.691821 0.131599 6 6 0 0.626411 1.288965 -0.581348 7 6 0 0.872057 0.993997 -2.081507 8 1 0 1.218569 1.874482 -2.666083 9 1 0 1.635562 0.194151 -2.212013 10 1 0 -0.069045 0.657623 -2.571909 11 6 0 -0.384322 2.455882 -0.478079 12 1 0 -0.486417 2.824667 0.567892 13 1 0 -0.090727 3.329553 -1.105059 14 1 0 -1.396164 2.145371 -0.824517 15 6 0 2.582276 2.757817 -0.387672 16 6 0 3.550733 3.514727 0.156485 17 6 0 4.069289 4.637124 -0.387260 18 6 0 3.683666 5.094369 -1.781542 19 1 0 4.451273 5.741082 -2.257922 20 1 0 3.604950 4.253806 -2.509264 21 1 0 2.730982 5.667552 -1.732625 22 6 0 4.896912 5.374534 0.382977 23 6 0 5.280703 6.632505 0.101349 24 6 0 6.081497 7.367478 0.881776 25 6 0 6.396890 8.674603 0.771362 26 6 0 5.748145 9.679246 0.142447 27 6 0 4.518482 9.744258 -0.441438 28 8 0 4.153198 10.805771 -0.893880 29 8 0 3.583186 8.777608 -0.503318 30 1 0 2.784850 9.258082 -0.776742 31 1 0 6.247071 10.662706 0.155346 32 6 0 7.655989 9.065677 1.543529 33 1 0 8.496263 8.366111 1.315091 34 1 0 8.032536 10.075601 1.270674 35 1 0 7.471762 9.081980 2.644825 36 1 0 6.589204 6.826033 1.698114 37 1 0 4.928414 7.106439 -0.816360 38 1 0 5.220469 4.968781 1.358541 39 1 0 3.870026 3.272881 1.176252 40 1 0 2.199082 3.145085 -1.339474 41 6 0 3.720491 1.001235 1.846979 42 1 0 4.538471 1.273622 1.144677 43 1 0 3.739679 1.648851 2.752604 44 1 0 4.006296 -0.025539 2.173398 45 1 0 1.885262 -1.021015 1.804882 46 1 0 1.509129 0.224411 3.045996 47 1 0 -0.546971 0.883222 1.930694 48 1 0 -0.512231 -0.910835 1.922219 49 1 0 0.584874 -0.888885 -0.336068 50 1 0 -1.035104 -0.148596 -0.385339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525337 0.000000 3 C 2.442012 1.525763 0.000000 4 C 2.818451 2.560340 1.514475 0.000000 5 C 2.572924 2.923205 2.530898 1.354671 0.000000 6 C 1.546540 2.547929 2.965326 2.502573 1.542848 7 C 2.466006 3.841593 4.198443 3.611249 2.551964 8 H 3.479453 4.750431 4.992249 4.137883 2.893481 9 H 2.757855 4.084182 4.174417 3.591112 2.797249 10 H 2.655551 4.150260 4.823946 4.503161 3.520044 11 C 2.531328 3.192607 3.919844 3.527586 2.515973 12 H 2.921959 3.021927 3.702156 3.431193 2.707787 13 H 3.509317 4.244188 4.781609 4.095312 2.882882 14 H 2.689185 3.474723 4.528408 4.411772 3.494261 15 C 3.797894 4.234774 3.786922 2.399018 1.351388 16 C 4.998550 5.180228 4.465343 2.992859 2.436683 17 C 6.181586 6.459107 5.811420 4.342204 3.674708 18 C 6.534209 7.103340 6.695940 5.256669 4.277706 19 H 7.607369 8.190659 7.721785 6.252470 5.333196 20 H 6.114486 6.882481 6.526993 5.111901 4.041039 21 H 6.525442 7.084753 6.878936 5.542693 4.462840 22 C 7.280936 7.360051 6.567980 5.142222 4.733329 23 C 8.478573 8.596725 7.873338 6.458420 5.967552 24 C 9.593845 9.574890 8.760684 7.400008 7.069482 25 C 10.805736 10.804509 10.048863 8.699564 8.311794 26 C 11.258297 11.342017 10.738855 9.393806 8.851371 27 C 10.749982 10.919499 10.488997 9.170896 8.476418 28 O 11.610889 11.826510 11.493819 10.201099 9.436128 29 O 9.494153 9.695414 9.358242 8.070187 7.302828 30 H 9.699011 9.938161 9.742440 8.515257 7.667942 31 H 12.358937 12.433666 11.823941 10.484293 9.953889 32 C 11.965916 11.865959 10.986060 9.672220 9.439726 33 H 11.996156 11.925708 10.947619 9.606620 9.434515 34 H 12.948127 12.888143 12.046916 10.720156 10.429640 35 H 12.054239 11.813671 10.910997 9.686132 9.570660 36 H 9.638253 9.489056 8.539674 7.233489 7.105281 37 H 8.686610 8.959592 8.377300 6.944515 6.259650 38 H 7.334011 7.209015 6.257262 4.912470 4.800492 39 H 5.203116 5.080424 4.135843 2.746923 2.709103 40 H 4.064691 4.789015 4.613131 3.346149 2.084778 41 C 4.272687 3.866262 2.470798 1.516812 2.571183 42 H 4.850785 4.729136 3.424739 2.217308 2.825682 43 H 4.927549 4.267329 2.921249 2.178466 3.183078 44 H 4.557929 4.058453 2.551641 2.173289 3.378266 45 H 2.802549 2.162135 1.114499 2.145376 3.187747 46 H 3.406747 2.154120 1.115366 2.149904 3.290520 47 H 2.192450 1.115156 2.196692 2.976043 3.169511 48 H 2.187905 1.117818 2.176452 3.500441 3.995522 49 H 1.115857 2.144067 2.609485 3.005421 2.949390 50 H 1.114454 2.178120 3.426780 3.906912 3.531282 6 7 8 9 10 6 C 0.000000 7 C 1.548491 0.000000 8 H 2.244906 1.112229 0.000000 9 H 2.208183 1.113430 1.789854 0.000000 10 H 2.201041 1.113244 1.774137 1.802780 0.000000 11 C 1.547237 2.507305 2.773923 3.493120 2.777995 12 H 2.217548 3.495156 3.777357 4.376103 3.837789 13 H 2.225434 2.708361 2.503654 3.746487 3.048168 14 H 2.209835 2.837342 3.209606 3.863129 2.651041 15 C 2.453660 2.984123 2.798417 3.285860 4.026314 16 C 3.748343 4.305577 4.012017 4.505984 5.358168 17 C 4.806377 5.134700 4.577318 5.384493 6.142876 18 C 5.026766 4.980781 4.150517 5.328431 5.864489 19 H 6.104246 5.947833 5.056438 6.220834 6.809803 20 H 4.623726 4.275282 3.373513 4.521908 5.141468 21 H 4.992663 5.041769 4.188809 5.602489 5.800339 22 C 5.988237 6.439119 5.922613 6.648816 7.459311 23 C 7.119124 7.482900 6.840935 7.751845 8.453716 24 C 8.297411 8.748747 8.149134 8.988576 9.735464 25 C 9.469736 9.882021 9.212637 10.172946 10.828561 26 C 9.856615 10.205673 9.450886 10.603011 11.072358 27 C 9.309124 9.620463 8.818835 10.131669 10.399579 28 O 10.154088 10.413801 9.566643 10.985556 11.118813 29 O 8.051608 8.391990 7.610658 8.965969 9.140679 30 H 8.258564 8.582325 7.780771 9.248552 9.237707 31 H 10.954523 11.286196 10.510907 11.681654 12.142196 32 C 10.696136 11.149647 10.529696 11.360177 12.137065 33 H 10.752537 11.136133 10.533557 11.237910 12.161170 34 H 11.639831 12.040976 11.366027 12.275726 13.003821 35 H 10.862693 11.459048 10.920448 11.689466 12.451821 36 H 8.450443 8.999109 8.509277 9.154755 10.030686 37 H 7.239163 7.444231 6.675163 7.782702 8.345285 38 H 6.197547 6.822135 6.464325 6.956832 7.874864 39 H 4.188809 4.979370 4.873324 5.094286 6.033619 40 H 2.548183 2.634158 2.082241 3.128401 3.584796 41 C 3.943715 4.852487 5.233536 4.633976 5.831399 42 H 4.275934 4.891732 5.089663 4.567221 5.951610 43 H 4.575718 5.658685 5.980725 5.584880 6.621129 44 H 4.554138 5.382112 5.899329 4.990038 6.292301 45 H 3.551733 4.493426 5.368232 4.204096 5.078724 46 H 3.882022 5.223927 5.952732 5.259617 5.851424 47 H 2.802108 4.257190 5.022956 4.732895 4.533513 48 H 3.521857 4.644832 5.639697 4.788099 4.780551 49 H 2.192012 2.583462 3.669706 2.407506 2.796119 50 H 2.205818 2.796385 3.791264 3.253717 2.522766 11 12 13 14 15 11 C 0.000000 12 H 1.113769 0.000000 13 H 1.114720 1.791716 0.000000 14 H 1.113669 1.796631 1.784700 0.000000 15 C 2.983294 3.214724 2.826034 4.048939 0.000000 16 C 4.124134 4.116311 3.858239 5.225829 1.344220 17 C 4.959911 4.995175 4.419356 6.022558 2.396456 18 C 5.020872 5.297261 4.221166 5.951231 2.935201 19 H 6.110921 6.393080 5.270135 7.012581 3.986333 20 H 4.824162 5.315130 4.060057 5.682870 2.790161 21 H 4.646916 4.870937 3.717811 5.501250 3.208983 22 C 6.095193 5.959551 5.592204 7.175537 3.577520 23 C 7.062041 6.926540 6.420060 8.097663 4.746983 24 C 8.232849 7.992068 7.638632 9.278860 5.924949 25 C 9.285388 9.035655 8.612763 10.291228 7.134633 26 C 9.495746 9.275560 8.715922 10.427629 7.629543 27 C 8.784034 8.599332 7.926768 9.637057 7.249975 28 O 9.512235 9.346701 8.599379 10.286046 8.215449 29 O 7.463643 7.290176 6.598563 8.299618 6.103529 30 H 7.510178 7.341530 6.597287 8.250686 6.515049 31 H 10.570173 10.341417 9.774018 11.485824 8.729997 32 C 10.602966 10.305379 9.996486 11.637858 8.322331 33 H 10.817165 10.580853 10.245020 11.880052 8.326320 34 H 11.487461 11.209037 10.823154 12.497150 9.273910 35 H 10.741311 10.334419 10.214856 11.781043 8.549745 36 H 8.512585 8.206872 8.043919 9.593662 6.079174 37 H 7.068754 7.040605 6.288083 8.038193 4.959703 38 H 6.411047 6.147430 6.079901 7.517793 3.859752 39 H 4.637216 4.421492 4.571121 5.745181 2.090323 40 H 2.809088 3.309474 2.309156 3.767015 1.096696 41 C 4.936738 4.760151 5.353594 5.884394 3.061826 42 H 5.316480 5.290360 5.542348 6.313284 2.894412 43 H 5.300566 4.900550 5.690196 6.278471 3.525723 44 H 5.697834 5.557499 6.228203 6.548810 4.041533 45 H 4.738327 4.684471 5.594616 5.263791 4.424104 46 H 4.580800 4.109079 5.425191 5.206888 4.399986 47 H 2.881303 2.372784 3.925365 3.147274 4.322166 48 H 4.136736 3.973518 5.227138 4.203129 5.326405 49 H 3.485251 3.969291 4.340852 3.656474 4.158211 50 H 2.686155 3.170174 3.675237 2.363372 4.640333 16 17 18 19 20 16 C 0.000000 17 C 1.350679 0.000000 18 C 2.503775 1.517169 0.000000 19 H 3.405435 2.205450 1.111033 0.000000 20 H 2.766839 2.205776 1.114595 1.729573 0.000000 21 H 2.979158 2.159365 1.112896 1.800207 1.834576 22 C 2.307028 1.349814 2.497119 2.703202 3.360098 23 C 3.566002 2.384912 2.908895 2.654948 3.909176 24 C 4.666316 3.621362 4.243805 3.893648 5.227561 25 C 5.924779 4.802225 5.166912 4.644086 6.172591 26 C 6.544472 5.340612 5.383763 4.790906 6.407827 27 C 6.332544 5.127136 4.910628 4.396538 5.937635 28 O 7.390910 6.189984 5.799010 5.253621 6.770397 29 O 5.304178 4.170536 3.900025 3.612851 4.948643 30 H 5.868869 4.811936 4.376528 4.164150 5.358822 31 H 7.639623 6.429991 6.428760 5.768114 7.426638 32 C 7.042021 6.017012 6.527383 5.981151 7.482656 33 H 7.023999 6.033360 6.592005 6.001595 7.447260 34 H 8.023281 6.930591 7.282951 6.638109 8.233149 35 H 7.249869 6.366089 7.059988 6.657468 8.051592 36 H 4.751176 3.935743 4.852713 4.625807 5.764040 37 H 3.967976 2.649479 2.555270 2.042049 3.571414 38 H 2.519371 2.117317 3.498237 3.777157 4.252177 39 H 1.095611 2.084571 3.478663 4.268889 3.823024 40 H 2.049754 2.574989 2.489803 3.557402 2.138723 41 C 3.033847 4.281725 5.470033 6.312717 5.437777 42 H 2.640965 3.725601 4.887899 5.616358 4.806687 43 H 3.202659 4.347086 5.695016 6.508309 5.872921 44 H 4.099874 5.319903 6.477585 7.286187 6.356194 45 H 5.105288 6.449031 7.314002 8.295586 7.028010 46 H 4.831522 6.149285 7.193763 8.198867 7.175612 47 H 5.183031 6.385495 7.029420 8.131774 6.950721 48 H 6.261877 7.556711 8.208891 9.292898 7.953789 49 H 5.332047 6.533035 6.891389 7.911955 6.347513 50 H 5.894355 6.996996 7.190609 8.264092 6.739608 21 22 23 24 25 21 H 0.000000 22 C 3.041856 0.000000 23 C 3.285677 1.345028 0.000000 24 C 4.577203 2.371470 1.338104 0.000000 25 C 5.362013 3.645714 2.421767 1.349162 0.000000 26 C 5.358438 4.394655 3.082665 2.449897 1.351188 27 C 4.634852 4.462887 3.249401 3.137354 2.478600 28 O 5.396988 5.628660 4.435978 4.323557 3.514123 29 O 3.451071 3.753972 2.801545 3.185672 3.090687 30 H 3.715982 4.570307 3.727463 4.146437 3.972896 31 H 6.393659 5.462555 4.144792 3.378407 2.086737 32 C 6.821740 4.752254 3.693534 2.408489 1.527911 33 H 7.057567 4.772179 3.849466 2.648797 2.190474 34 H 7.520451 5.720155 4.560134 3.360316 2.210757 35 H 7.300368 5.048857 4.155711 2.825012 2.197992 36 H 5.291307 2.588491 2.073472 1.103330 2.076792 37 H 2.781842 2.106869 1.091289 2.069156 2.671407 38 H 4.030029 1.105011 2.086177 2.592764 3.932157 39 H 3.936171 2.469965 3.799013 4.662944 5.977255 40 H 2.607743 3.900714 4.871802 6.151073 7.256224 41 C 5.963825 4.759517 6.098580 6.858208 8.197599 42 H 5.554503 4.186423 5.509724 6.291671 7.639869 43 H 6.106120 4.564540 5.851556 6.456532 7.768351 44 H 7.021021 5.758437 7.088515 7.786620 9.130888 45 H 7.613549 7.210749 8.544437 9.424825 10.743740 46 H 7.345470 6.715096 7.997461 8.752931 10.023468 47 H 6.859643 7.225176 8.388238 9.331795 10.500803 48 H 8.194602 8.434095 9.683782 10.634390 11.871860 49 H 7.038680 7.638136 8.877694 9.993175 11.245721 50 H 7.058765 8.141505 9.279527 10.427990 11.594022 26 27 28 29 30 26 C 0.000000 27 C 1.362798 0.000000 28 O 2.210631 1.210349 0.000000 29 O 2.432491 1.346485 2.142638 0.000000 30 H 3.131039 1.831468 2.069163 0.971059 0.000000 31 H 1.102854 2.046391 2.346412 3.329222 3.850809 32 C 2.445274 3.774190 4.608518 4.567307 5.398951 33 H 3.263673 4.561515 5.449193 5.254927 6.147488 34 H 2.578456 3.922969 4.501967 4.962716 5.691964 35 H 3.096688 4.322672 5.148471 5.012431 5.805624 36 H 3.356829 4.169125 5.337684 4.206078 5.149066 37 H 2.865415 2.695681 3.780479 2.168049 3.037433 38 H 4.893445 5.151494 6.346882 4.544708 5.374921 39 H 6.755561 6.701951 7.817293 5.762400 6.388617 40 H 7.582031 7.052317 7.918537 5.860052 6.166727 41 C 9.073294 9.072711 10.189625 8.124944 8.714061 42 H 8.551157 8.617879 9.755306 7.741980 8.397537 43 H 8.679521 8.737508 9.864939 7.838666 8.442060 44 H 10.066859 10.126631 11.258199 9.210821 9.817377 45 H 11.497005 11.308002 12.340977 10.209003 10.636441 46 H 10.760751 10.575722 11.596503 9.489811 9.891815 47 H 10.963410 10.478731 11.336965 9.236013 9.411139 48 H 12.430194 12.017736 12.921900 10.794517 11.025517 49 H 11.771735 11.337906 12.239651 10.122200 10.392066 50 H 11.953138 11.345221 12.131581 10.050853 10.160259 31 32 33 34 35 31 H 0.000000 32 C 2.542165 0.000000 33 H 3.417340 1.116976 0.000000 34 H 2.185528 1.111838 1.771827 0.000000 35 H 3.193128 1.116717 1.824900 1.786069 0.000000 36 H 4.149366 2.485544 2.481012 3.581285 2.600858 37 H 3.915367 4.104552 4.342741 4.775689 4.727703 38 H 5.909515 4.769752 4.719594 5.830528 4.862227 39 H 7.829566 6.930000 6.882030 7.975739 6.991054 40 H 8.668063 8.552365 8.600018 9.427307 8.883834 41 C 10.128634 8.978610 8.793878 10.063298 8.944664 42 H 9.594424 8.402030 8.123827 9.470966 8.474968 43 H 9.709909 8.473998 8.355424 9.572609 8.318140 44 H 11.105503 9.816680 9.555956 10.911396 9.755952 45 H 12.579971 11.623723 11.491883 12.696820 11.575188 46 H 11.822096 10.872409 10.867537 11.947910 10.685057 47 H 12.039484 11.592714 11.753837 12.591402 11.490417 48 H 13.518760 12.899381 12.945397 13.933389 12.811037 49 H 12.874052 12.354224 12.287040 13.351751 12.479307 50 H 13.046328 12.812434 12.893358 13.765852 12.913257 36 37 38 39 40 36 H 0.000000 37 H 3.026455 0.000000 38 H 2.331980 3.063507 0.000000 39 H 4.504571 4.448242 2.175547 0.000000 40 H 6.484558 4.838929 4.442289 3.022791 0.000000 41 C 6.494609 6.769488 4.269651 2.373311 4.130891 42 H 5.944835 6.165993 3.763649 2.108281 3.891802 43 H 6.002912 6.628413 3.893338 2.267013 4.621391 44 H 7.337667 7.788073 5.203983 3.448542 5.065487 45 H 9.149570 9.065715 6.870261 4.772002 5.228944 46 H 8.438327 8.600676 6.255446 4.285201 5.314012 47 H 9.289569 8.732387 7.091017 5.078337 4.832270 48 H 10.504272 10.068621 8.231128 6.104435 5.868591 49 H 9.985482 9.111654 7.659810 5.513586 4.459306 50 H 10.541172 9.401323 8.268063 6.181050 4.713669 41 42 43 44 45 41 C 0.000000 42 H 1.111986 0.000000 43 H 1.113522 1.834201 0.000000 44 H 1.114675 1.740488 1.791688 0.000000 45 H 2.731178 3.569418 3.386034 2.371827 0.000000 46 H 2.632722 3.727301 2.662793 2.657019 1.798035 47 H 4.269914 5.160615 4.431376 4.649408 3.091554 48 H 4.645171 5.557519 5.031926 4.611283 2.402890 49 H 4.262669 4.743413 5.092425 4.330002 2.508413 50 H 5.377829 5.952176 5.989663 5.654909 3.753228 46 47 48 49 50 46 H 0.000000 47 H 2.430118 0.000000 48 H 2.576345 1.794414 0.000000 49 H 3.678592 3.091868 2.510774 0.000000 50 H 4.287927 2.582041 2.485806 1.781793 0.000000 Stoichiometry C20H28O2 Framework group C1[X(C20H28O2)] Deg. of freedom 144 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 -5.536056 -0.642845 -0.263848 2 6 0 -5.562595 0.364597 -1.408841 3 6 0 -4.861881 1.618194 -0.893625 4 6 0 -3.557522 1.362115 -0.167880 5 6 0 -3.122460 0.128215 0.183325 6 6 0 -4.095020 -1.066873 0.104123 7 6 0 -4.208229 -1.790755 1.468309 8 1 0 -3.259967 -2.258147 1.813846 9 1 0 -4.536611 -1.088588 2.267592 10 1 0 -4.949226 -2.619484 1.409616 11 6 0 -3.564521 -2.080469 -0.937576 12 1 0 -3.309383 -1.587508 -1.903172 13 1 0 -2.647078 -2.608526 -0.588212 14 1 0 -4.319605 -2.870121 -1.153346 15 6 0 -1.867046 -0.161592 0.590997 16 6 0 -0.745750 0.572272 0.485794 17 6 0 0.496706 0.160428 0.818993 18 6 0 0.734581 -1.177443 1.493765 19 1 0 1.680059 -1.211794 2.076249 20 1 0 -0.026390 -1.413431 2.273223 21 1 0 0.774535 -1.978817 0.722570 22 6 0 1.528888 0.957175 0.470005 23 6 0 2.820241 0.581279 0.484513 24 6 0 3.837138 1.367838 0.113342 25 6 0 5.135444 1.042344 -0.056052 26 6 0 5.711758 -0.157670 -0.287435 27 6 0 5.184068 -1.381088 -0.573809 28 8 0 5.944176 -2.296797 -0.794396 29 8 0 3.886878 -1.700387 -0.742247 30 1 0 3.925966 -2.579644 -1.152533 31 1 0 6.813453 -0.165814 -0.337321 32 6 0 6.073208 2.248573 -0.045132 33 1 0 5.871414 2.901518 0.838371 34 1 0 7.143844 1.961259 0.040745 35 1 0 5.979210 2.848115 -0.982560 36 1 0 3.594684 2.434623 -0.029919 37 1 0 3.080551 -0.425634 0.815084 38 1 0 1.313339 1.959184 0.057010 39 1 0 -0.820699 1.542773 -0.017070 40 1 0 -1.696930 -1.180898 0.958171 41 6 0 -2.892569 2.688825 0.145798 42 1 0 -2.246363 2.670816 1.050567 43 1 0 -2.332329 3.070999 -0.737380 44 1 0 -3.658527 3.456367 0.404038 45 1 0 -5.549102 2.159008 -0.202715 46 1 0 -4.662767 2.289714 -1.761643 47 1 0 -5.061305 -0.041995 -2.318216 48 1 0 -6.614303 0.608929 -1.698203 49 1 0 -6.025174 -0.163373 0.617064 50 1 0 -6.160025 -1.530779 -0.517308 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5977038 0.0951305 0.0873895 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 386 symmetry adapted basis functions of A symmetry. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1726.3030373867 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 386 RedAO= T EigKep= 7.29D-04 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -929.332924356 A.U. after 16 cycles NFock= 16 Conv=0.73D-08 -V/T= 2.0085 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.16645 -19.09369 -10.28121 -10.20497 -10.20240 Alpha occ. eigenvalues -- -10.20089 -10.19794 -10.19231 -10.19224 -10.19222 Alpha occ. eigenvalues -- -10.18766 -10.18636 -10.18546 -10.18470 -10.18311 Alpha occ. eigenvalues -- -10.18261 -10.18152 -10.18097 -10.17944 -10.17852 Alpha occ. eigenvalues -- -10.17474 -10.17160 -1.09083 -0.97749 -0.86884 Alpha occ. eigenvalues -- -0.85404 -0.83551 -0.79696 -0.79155 -0.76761 Alpha occ. eigenvalues -- -0.73208 -0.71984 -0.69923 -0.68996 -0.68236 Alpha occ. eigenvalues -- -0.67303 -0.64588 -0.60946 -0.59484 -0.58000 Alpha occ. eigenvalues -- -0.56043 -0.54913 -0.53157 -0.51500 -0.50100 Alpha occ. eigenvalues -- -0.48002 -0.47301 -0.45482 -0.45090 -0.44821 Alpha occ. eigenvalues -- -0.43763 -0.43544 -0.43034 -0.42880 -0.42606 Alpha occ. eigenvalues -- -0.42100 -0.41504 -0.40759 -0.40169 -0.40104 Alpha occ. eigenvalues -- -0.39296 -0.38847 -0.37762 -0.37499 -0.36945 Alpha occ. eigenvalues -- -0.36349 -0.36130 -0.35616 -0.35433 -0.34704 Alpha occ. eigenvalues -- -0.34590 -0.33852 -0.33241 -0.32585 -0.31445 Alpha occ. eigenvalues -- -0.30602 -0.30421 -0.29414 -0.27389 -0.23932 Alpha occ. eigenvalues -- -0.23402 -0.17927 Alpha virt. eigenvalues -- -0.08679 -0.01930 0.03257 0.07197 0.08081 Alpha virt. eigenvalues -- 0.08150 0.09534 0.10037 0.10219 0.10805 Alpha virt. eigenvalues -- 0.11298 0.11668 0.12004 0.12919 0.13058 Alpha virt. eigenvalues -- 0.13544 0.14059 0.14416 0.14537 0.15398 Alpha virt. eigenvalues -- 0.15532 0.16206 0.16914 0.17529 0.17866 Alpha virt. eigenvalues -- 0.18444 0.18770 0.19113 0.19846 0.20164 Alpha virt. eigenvalues -- 0.20257 0.21549 0.21867 0.22167 0.23211 Alpha virt. eigenvalues -- 0.23564 0.24439 0.24865 0.25929 0.26559 Alpha virt. eigenvalues -- 0.26971 0.27727 0.28262 0.29986 0.31820 Alpha virt. eigenvalues -- 0.33156 0.35625 0.36659 0.38866 0.39342 Alpha virt. eigenvalues -- 0.41511 0.42713 0.43396 0.45571 0.48147 Alpha virt. eigenvalues -- 0.49348 0.49857 0.50319 0.50874 0.51395 Alpha virt. eigenvalues -- 0.52288 0.53070 0.54014 0.54414 0.54828 Alpha virt. eigenvalues -- 0.55211 0.56293 0.57640 0.58176 0.59074 Alpha virt. eigenvalues -- 0.59538 0.60301 0.61069 0.61681 0.61930 Alpha virt. eigenvalues -- 0.62361 0.63736 0.63811 0.64493 0.65397 Alpha virt. eigenvalues -- 0.65558 0.66498 0.66849 0.68185 0.68553 Alpha virt. eigenvalues -- 0.69394 0.70397 0.71441 0.72252 0.72912 Alpha virt. eigenvalues -- 0.73363 0.73835 0.74562 0.75600 0.75701 Alpha virt. eigenvalues -- 0.77194 0.77617 0.78454 0.79053 0.79526 Alpha virt. eigenvalues -- 0.80861 0.81052 0.81343 0.81901 0.82811 Alpha virt. eigenvalues -- 0.83470 0.83640 0.85140 0.86056 0.86225 Alpha virt. eigenvalues -- 0.86697 0.87271 0.87516 0.88407 0.88773 Alpha virt. eigenvalues -- 0.89325 0.89952 0.90694 0.90876 0.91456 Alpha virt. eigenvalues -- 0.92295 0.92343 0.93133 0.93577 0.94325 Alpha virt. eigenvalues -- 0.94617 0.94834 0.94876 0.95341 0.96230 Alpha virt. eigenvalues -- 0.97639 0.98082 0.98909 0.99223 0.99902 Alpha virt. eigenvalues -- 1.00513 1.01335 1.03497 1.04226 1.06035 Alpha virt. eigenvalues -- 1.06929 1.07488 1.08355 1.09676 1.10165 Alpha virt. eigenvalues -- 1.12032 1.13343 1.16717 1.16885 1.18372 Alpha virt. eigenvalues -- 1.19207 1.20815 1.22503 1.22934 1.24899 Alpha virt. eigenvalues -- 1.28150 1.29317 1.31303 1.33812 1.34402 Alpha virt. eigenvalues -- 1.35783 1.38425 1.39253 1.40774 1.41993 Alpha virt. eigenvalues -- 1.42551 1.43928 1.45705 1.47004 1.48029 Alpha virt. eigenvalues -- 1.49206 1.51107 1.54090 1.54305 1.58184 Alpha virt. eigenvalues -- 1.59277 1.60173 1.60261 1.64534 1.65517 Alpha virt. eigenvalues -- 1.66132 1.67062 1.68273 1.69971 1.71965 Alpha virt. eigenvalues -- 1.74743 1.75470 1.76874 1.78125 1.79682 Alpha virt. eigenvalues -- 1.81918 1.82898 1.83659 1.84084 1.85000 Alpha virt. eigenvalues -- 1.85574 1.87115 1.87962 1.88314 1.89554 Alpha virt. eigenvalues -- 1.91035 1.92158 1.93219 1.93647 1.94445 Alpha virt. eigenvalues -- 1.95709 1.96268 1.97592 1.97794 1.99816 Alpha virt. eigenvalues -- 2.00801 2.01377 2.02386 2.03043 2.03865 Alpha virt. eigenvalues -- 2.04980 2.05657 2.06643 2.07486 2.08584 Alpha virt. eigenvalues -- 2.10233 2.11369 2.13570 2.14160 2.15586 Alpha virt. eigenvalues -- 2.16684 2.16885 2.20640 2.21203 2.22001 Alpha virt. eigenvalues -- 2.23310 2.24643 2.25048 2.25496 2.26732 Alpha virt. eigenvalues -- 2.27261 2.28625 2.29683 2.29954 2.31189 Alpha virt. eigenvalues -- 2.33565 2.34939 2.35249 2.37619 2.38514 Alpha virt. eigenvalues -- 2.39950 2.42667 2.43523 2.45890 2.47011 Alpha virt. eigenvalues -- 2.48518 2.50208 2.51763 2.53115 2.54211 Alpha virt. eigenvalues -- 2.55888 2.57762 2.58609 2.63395 2.65255 Alpha virt. eigenvalues -- 2.65380 2.67345 2.70971 2.72593 2.73173 Alpha virt. eigenvalues -- 2.74345 2.75675 2.76142 2.78687 2.82655 Alpha virt. eigenvalues -- 2.86788 2.90400 2.94135 2.97738 3.00721 Alpha virt. eigenvalues -- 3.03821 3.08846 3.17282 3.24845 3.27030 Alpha virt. eigenvalues -- 3.34116 3.42137 3.89921 4.12582 4.13352 Alpha virt. eigenvalues -- 4.15148 4.16869 4.18103 4.20053 4.22818 Alpha virt. eigenvalues -- 4.23521 4.25490 4.26435 4.29210 4.29771 Alpha virt. eigenvalues -- 4.33008 4.36954 4.40808 4.44170 4.50040 Alpha virt. eigenvalues -- 4.59991 4.63847 4.72206 4.77638 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.111959 0.353295 -0.044337 -0.016756 -0.035948 0.365117 2 C 0.353295 5.041076 0.350968 -0.034089 -0.012209 -0.027338 3 C -0.044337 0.350968 5.144297 0.340243 -0.003313 -0.036717 4 C -0.016756 -0.034089 0.340243 4.919305 0.667010 -0.039392 5 C -0.035948 -0.012209 -0.003313 0.667010 4.657998 0.367878 6 C 0.365117 -0.027338 -0.036717 -0.039392 0.367878 4.915634 7 C -0.061478 0.005617 0.000214 0.000238 -0.048384 0.369751 8 H 0.005438 -0.000179 -0.000005 -0.000339 -0.007682 -0.025121 9 H -0.005530 -0.000080 0.000038 0.001007 -0.000628 -0.030338 10 H -0.005361 0.000115 -0.000018 0.000053 0.004409 -0.030021 11 C -0.052813 -0.005943 0.001130 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0.000016 7 C 0.000000 0.000000 -0.000006 0.002178 -0.000145 0.000015 8 H 0.000000 0.000000 -0.000001 0.004014 0.000001 0.000000 9 H 0.000000 0.000000 0.000000 0.000031 -0.000048 -0.000005 10 H 0.000000 0.000000 0.000000 -0.000277 0.000004 0.000000 11 C 0.000000 0.000000 -0.000003 -0.000347 -0.000187 -0.000007 12 H 0.000000 0.000000 0.000004 0.000239 -0.000031 0.000000 13 H 0.000000 0.000000 0.000003 0.002724 0.000004 0.000000 14 H 0.000000 0.000000 0.000000 -0.000157 0.000004 0.000000 15 C 0.000012 0.000766 -0.067792 0.350723 -0.029611 0.002203 16 C 0.000630 -0.013360 0.365112 -0.058284 0.001490 0.003826 17 C -0.013863 -0.050883 -0.055070 -0.018599 0.000424 0.000361 18 C 0.002989 0.006895 0.007442 0.006017 -0.000002 -0.000013 19 H 0.004025 -0.000002 -0.000116 -0.000109 0.000000 0.000000 20 H -0.000030 -0.000119 -0.000069 0.002732 0.000000 0.000003 21 H 0.000436 -0.000196 -0.000212 0.000960 0.000000 0.000000 22 C -0.042817 0.367186 -0.013171 0.000889 -0.000058 -0.000038 23 C 0.355214 -0.071882 0.000887 0.000016 0.000000 0.000000 24 C -0.056442 -0.006746 -0.000007 0.000000 0.000000 0.000000 25 C -0.009903 0.000581 0.000000 0.000000 0.000000 0.000000 26 C 0.004312 0.000017 0.000000 0.000000 0.000000 0.000000 27 C -0.001599 -0.000006 0.000000 0.000000 0.000000 0.000000 28 O -0.000213 0.000000 0.000000 0.000000 0.000000 0.000000 29 O 0.011614 -0.000015 0.000000 0.000000 0.000000 0.000000 30 H 0.000488 0.000001 0.000000 0.000000 0.000000 0.000000 31 H -0.000020 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000123 -0.000022 0.000000 0.000000 0.000000 0.000000 33 H -0.000012 -0.000002 0.000000 0.000000 0.000000 0.000000 34 H 0.000005 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.006554 0.007582 0.000002 0.000000 0.000000 0.000000 37 H 0.573459 0.005886 0.000000 0.000001 0.000000 0.000000 38 H 0.005886 0.627607 0.008528 -0.000006 -0.000050 0.000031 39 H 0.000000 0.008528 0.623115 0.006780 0.001421 -0.002387 40 H 0.000001 -0.000006 0.006780 0.630713 -0.000116 -0.000109 41 C 0.000000 -0.000050 0.001421 -0.000116 5.247445 0.359777 42 H 0.000000 0.000031 -0.002387 -0.000109 0.359777 0.556078 43 H 0.000000 0.000027 0.003574 -0.000007 0.352047 -0.027676 44 H 0.000000 0.000001 0.000351 0.000014 0.365457 -0.031835 45 H 0.000000 0.000000 0.000002 0.000006 -0.002270 0.000029 46 H 0.000000 0.000000 0.000003 0.000003 -0.003940 0.000075 47 H 0.000000 0.000000 0.000001 -0.000002 -0.000049 0.000000 48 H 0.000000 0.000000 0.000000 0.000000 -0.000164 0.000003 49 H 0.000000 0.000000 0.000000 -0.000012 -0.000177 0.000000 50 H 0.000000 0.000000 0.000000 -0.000016 0.000008 0.000000 43 44 45 46 47 48 1 C 0.000036 -0.000067 -0.006759 0.006190 -0.039054 -0.030547 2 C -0.000272 0.000555 -0.030748 -0.038032 0.375012 0.363233 3 C 0.001192 -0.005211 0.347148 0.368381 -0.037225 -0.030090 4 C -0.026392 -0.036939 -0.031478 -0.040579 -0.001505 0.003703 5 C -0.002189 -0.000256 -0.003240 -0.000896 0.000356 0.000610 6 C -0.000242 -0.000056 0.001372 0.000155 -0.005876 0.004115 7 C -0.000004 0.000012 0.000114 -0.000012 0.000186 -0.000143 8 H 0.000000 0.000000 0.000001 0.000000 0.000004 0.000003 9 H 0.000001 -0.000001 -0.000027 0.000002 -0.000002 -0.000004 10 H 0.000000 0.000000 -0.000005 0.000000 -0.000007 -0.000007 11 C 0.000021 -0.000002 -0.000060 0.000113 0.002722 -0.000046 12 H -0.000003 0.000001 0.000009 -0.000032 0.003351 -0.000050 13 H 0.000000 0.000000 0.000000 0.000000 -0.000116 0.000002 14 H 0.000000 0.000000 0.000004 -0.000004 0.000391 -0.000043 15 C 0.002313 0.000105 -0.000450 -0.000061 -0.000262 0.000013 16 C -0.004084 0.000662 0.000026 -0.000019 0.000004 0.000000 17 C -0.000059 -0.000005 0.000000 -0.000001 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C -0.000052 0.000000 0.000000 0.000000 0.000000 0.000000 23 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000027 0.000001 0.000000 0.000000 0.000000 0.000000 39 H 0.003574 0.000351 0.000002 0.000003 0.000001 0.000000 40 H -0.000007 0.000014 0.000006 0.000003 -0.000002 0.000000 41 C 0.352047 0.365457 -0.002270 -0.003940 -0.000049 -0.000164 42 H -0.027676 -0.031835 0.000029 0.000075 0.000000 0.000003 43 H 0.572486 -0.033254 -0.000471 0.003130 0.000010 -0.000002 44 H -0.033254 0.584393 0.006044 -0.000758 0.000007 -0.000008 45 H -0.000471 0.006044 0.608905 -0.035855 0.005243 -0.005953 46 H 0.003130 -0.000758 -0.035855 0.604676 -0.004940 -0.001212 47 H 0.000010 0.000007 0.005243 -0.004940 0.596673 -0.035503 48 H -0.000002 -0.000008 -0.005953 -0.001212 -0.035503 0.609721 49 H 0.000003 -0.000007 0.004849 0.000233 0.005626 -0.003574 50 H 0.000000 -0.000001 -0.000115 -0.000192 -0.002606 -0.003525 49 50 1 C 0.367427 0.359194 2 C -0.044683 -0.033573 3 C -0.005574 0.005359 4 C 0.000080 0.000523 5 C -0.003118 0.003850 6 C -0.037345 -0.025936 7 C -0.006542 -0.004238 8 H 0.000153 -0.000143 9 H 0.005722 -0.000106 10 H -0.000316 0.003956 11 C 0.006093 -0.008895 12 H -0.000110 0.000052 13 H -0.000170 0.000060 14 H 0.000094 0.005768 15 C -0.000145 -0.000100 16 C 0.000005 0.000002 17 C 0.000000 0.000000 18 C 0.000000 0.000000 19 H 0.000000 0.000000 20 H 0.000000 0.000000 21 H 0.000000 0.000000 22 C 0.000000 0.000000 23 C 0.000000 0.000000 24 C 0.000000 0.000000 25 C 0.000000 0.000000 26 C 0.000000 0.000000 27 C 0.000000 0.000000 28 O 0.000000 0.000000 29 O 0.000000 0.000000 30 H 0.000000 0.000000 31 H 0.000000 0.000000 32 C 0.000000 0.000000 33 H 0.000000 0.000000 34 H 0.000000 0.000000 35 H 0.000000 0.000000 36 H 0.000000 0.000000 37 H 0.000000 0.000000 38 H 0.000000 0.000000 39 H 0.000000 0.000000 40 H -0.000012 -0.000016 41 C -0.000177 0.000008 42 H 0.000000 0.000000 43 H 0.000003 0.000000 44 H -0.000007 -0.000001 45 H 0.004849 -0.000115 46 H 0.000233 -0.000192 47 H 0.005626 -0.002606 48 H -0.003574 -0.003525 49 H 0.619931 -0.036040 50 H -0.036040 0.609116 Mulliken charges: 1 1 C -0.271014 2 C -0.269087 3 C -0.321956 4 C 0.078422 5 C 0.175195 6 C 0.030525 7 C -0.450773 8 H 0.139468 9 H 0.143144 10 H 0.143075 11 C -0.445772 12 H 0.145754 13 H 0.139925 14 H 0.137593 15 C -0.209516 16 C -0.173538 17 C 0.213049 18 C -0.538686 19 H 0.165401 20 H 0.158604 21 H 0.171658 22 C -0.205363 23 C -0.063142 24 C -0.203272 25 C 0.225780 26 C -0.267805 27 C 0.572790 28 O -0.512332 29 O -0.614302 30 H 0.399731 31 H 0.148919 32 C -0.531222 33 H 0.155258 34 H 0.158378 35 H 0.164484 36 H 0.116220 37 H 0.159151 38 H 0.118178 39 H 0.133065 40 H 0.126537 41 C -0.528776 42 H 0.166116 43 H 0.159868 44 H 0.150799 45 H 0.143679 46 H 0.143571 47 H 0.137562 48 H 0.129470 49 H 0.127595 50 H 0.127597 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.015823 2 C -0.002055 3 C -0.034706 4 C 0.078422 5 C 0.175195 6 C 0.030525 7 C -0.025087 11 C -0.022499 15 C -0.082979 16 C -0.040474 17 C 0.213049 18 C -0.043023 22 C -0.087185 23 C 0.096008 24 C -0.087052 25 C 0.225780 26 C -0.118886 27 C 0.572790 28 O -0.512332 29 O -0.214571 32 C -0.053102 41 C -0.051994 Electronic spatial extent (au): = 12198.6810 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -5.0058 Y= 2.4522 Z= 0.4783 Tot= 5.5947 Quadrupole moment (field-independent basis, Debye-Ang): XX= -151.0202 YY= -130.5415 ZZ= -134.1264 XY= 15.8889 XZ= 4.7951 YZ= -2.5261 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -12.4575 YY= 8.0212 ZZ= 4.4363 XY= 15.8889 XZ= 4.7951 YZ= -2.5261 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -161.2941 YYY= -3.5773 ZZZ= -9.7558 XYY= -17.9561 XXY= 124.9444 XXZ= 19.7394 XZZ= 10.3541 YZZ= -8.9201 YYZ= -5.1146 XYZ= -9.5648 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -14596.9764 YYYY= -1962.9563 ZZZZ= -686.8668 XXXY= 720.0152 XXXZ= 175.3202 YYYX= -3.6772 YYYZ= 17.3597 ZZZX= -29.5012 ZZZY= 10.7204 XXYY= -2791.8464 XXZZ= -2448.1515 YYZZ= -437.3724 XXYZ= -74.6129 YYXZ= -2.4665 ZZXY= -39.6056 N-N= 1.726303037387D+03 E-N=-5.609403236192D+03 KE= 9.215446041477D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008022580 -0.009166587 0.000325590 2 6 -0.006559906 -0.005182255 0.002879979 3 6 -0.005163324 -0.002054529 0.007377724 4 6 0.010278587 -0.021387076 0.019521046 5 6 -0.042071344 -0.061806953 0.023212447 6 6 -0.013173576 0.001322366 -0.007805734 7 6 0.005857763 -0.001091300 -0.013426056 8 1 -0.002712479 -0.007119479 0.007203689 9 1 -0.007936822 0.006816165 0.001161795 10 1 0.008266302 0.001806859 0.006424090 11 6 -0.011931793 0.010977094 0.001736762 12 1 0.000682415 -0.004125821 -0.010560446 13 1 -0.001047031 -0.009291563 0.007328086 14 1 0.009466307 0.002076930 0.002547909 15 6 0.017910188 0.052480366 -0.051252564 16 6 -0.012406805 -0.049052780 0.043737482 17 6 0.014574662 0.037579831 -0.042017693 18 6 0.002532056 0.003955103 -0.015089465 19 1 -0.008270308 -0.002704540 0.010366458 20 1 -0.006350791 0.006437125 0.012533668 21 1 0.007442038 -0.007030069 -0.006007940 22 6 0.004438403 -0.040303461 0.031796300 23 6 0.005597281 0.048747770 -0.040583232 24 6 0.005751904 -0.059718307 0.034164873 25 6 0.040138215 0.059911176 0.012319280 26 6 0.063386655 0.003099088 0.024576019 27 6 -0.063263270 0.018549231 -0.028389754 28 8 -0.010440795 0.049427204 -0.020274860 29 8 0.000318972 -0.037831461 0.014385555 30 1 0.000013861 0.002752156 -0.003967036 31 1 -0.008032475 -0.010548819 -0.002265737 32 6 0.015905780 0.008149079 -0.000110697 33 1 -0.010550858 0.004860851 0.007049316 34 1 -0.007052670 -0.008422030 0.002225231 35 1 0.002425857 -0.004186465 -0.011766148 36 1 -0.005593507 0.003122663 -0.001973707 37 1 -0.000641051 -0.004379979 0.005866747 38 1 -0.005082196 0.001192428 -0.007531807 39 1 0.000291456 0.003673399 -0.007233283 40 1 0.003003118 -0.005984583 0.003387373 41 6 0.012095537 -0.002354725 -0.003240558 42 1 -0.010302051 0.005131037 0.007839923 43 1 0.004927644 -0.004449626 -0.007958742 44 1 -0.008823942 0.008301436 0.001341451 45 1 -0.002488436 0.006674332 0.004788459 46 1 0.005435937 -0.004264467 -0.008240935 47 1 0.006252962 -0.008402225 -0.004138743 48 1 0.004967295 0.011059259 -0.003938509 49 1 -0.004704012 0.008362627 0.001588350 50 1 0.010660825 0.004393522 0.000088047 ------------------------------------------------------------------- Cartesian Forces: Max 0.063386655 RMS 0.019496631 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.094132092 RMS 0.014740913 Search for a local minimum. Step number 1 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00230 0.00374 0.00397 0.00539 Eigenvalues --- 0.00544 0.00673 0.01008 0.01303 0.01683 Eigenvalues --- 0.01764 0.01937 0.02400 0.02548 0.02581 Eigenvalues --- 0.02673 0.02732 0.02734 0.02741 0.02753 Eigenvalues --- 0.02761 0.02800 0.02806 0.02813 0.02816 Eigenvalues --- 0.02827 0.02839 0.02860 0.02908 0.02949 Eigenvalues --- 0.03200 0.04362 0.04583 0.04873 0.05109 Eigenvalues --- 0.05222 0.05271 0.05320 0.05329 0.05426 Eigenvalues --- 0.05921 0.06590 0.06748 0.06812 0.06861 Eigenvalues --- 0.06941 0.06984 0.07254 0.07359 0.07643 Eigenvalues --- 0.08267 0.09653 0.09906 0.12005 0.13408 Eigenvalues --- 0.15942 0.15946 0.15965 0.15976 0.15991 Eigenvalues --- 0.15998 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.19046 0.22000 Eigenvalues --- 0.22004 0.22012 0.22013 0.22021 0.22025 Eigenvalues --- 0.23315 0.24956 0.24959 0.24971 0.24972 Eigenvalues --- 0.24976 0.24985 0.24995 0.25000 0.26725 Eigenvalues --- 0.27771 0.27780 0.27887 0.28452 0.29331 Eigenvalues --- 0.29617 0.30319 0.30641 0.30676 0.31786 Eigenvalues --- 0.31872 0.31899 0.31988 0.32038 0.32060 Eigenvalues --- 0.32105 0.32110 0.32118 0.32128 0.32133 Eigenvalues --- 0.32204 0.32215 0.32230 0.32240 0.32259 Eigenvalues --- 0.32295 0.32365 0.32391 0.32406 0.32491 Eigenvalues --- 0.33134 0.33317 0.33368 0.34050 0.34172 Eigenvalues --- 0.34664 0.51862 0.52386 0.53161 0.54727 Eigenvalues --- 0.54769 0.54877 0.55061 0.55200 0.55776 Eigenvalues --- 0.56093 0.56270 0.57632 0.99790 RFO step: Lambda=-9.54169013D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.724 Iteration 1 RMS(Cart)= 0.13262471 RMS(Int)= 0.00092281 Iteration 2 RMS(Cart)= 0.00270497 RMS(Int)= 0.00001541 Iteration 3 RMS(Cart)= 0.00000575 RMS(Int)= 0.00001525 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001525 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88247 0.00112 0.00000 0.00151 0.00150 2.88397 R2 2.92254 -0.00153 0.00000 -0.00383 -0.00384 2.91869 R3 2.10866 -0.00960 0.00000 -0.01673 -0.01673 2.09193 R4 2.10601 -0.01052 0.00000 -0.01826 -0.01826 2.08775 R5 2.88327 0.00327 0.00000 0.00423 0.00424 2.88752 R6 2.10734 -0.01123 0.00000 -0.01953 -0.01953 2.08781 R7 2.11237 -0.01269 0.00000 -0.02221 -0.02221 2.09016 R8 2.86194 0.00089 0.00000 0.00191 0.00192 2.86386 R9 2.10610 -0.00770 0.00000 -0.01337 -0.01337 2.09273 R10 2.10774 -0.00870 0.00000 -0.01515 -0.01515 2.09259 R11 2.55996 0.02097 0.00000 0.02495 0.02495 2.58491 R12 2.86636 -0.00271 0.00000 -0.00487 -0.00487 2.86148 R13 2.91556 0.00747 0.00000 0.01563 0.01561 2.93117 R14 2.55375 0.09413 0.00000 0.10598 0.10598 2.65974 R15 2.92622 -0.00084 0.00000 -0.00163 -0.00163 2.92459 R16 2.92385 0.00164 0.00000 0.00317 0.00317 2.92702 R17 2.10181 -0.01027 0.00000 -0.01773 -0.01773 2.08408 R18 2.10408 -0.01047 0.00000 -0.01814 -0.01814 2.08594 R19 2.10373 -0.01037 0.00000 -0.01794 -0.01794 2.08578 R20 2.10472 -0.01135 0.00000 -0.01967 -0.01967 2.08505 R21 2.10652 -0.01168 0.00000 -0.02029 -0.02029 2.08623 R22 2.10453 -0.00997 0.00000 -0.01728 -0.01728 2.08725 R23 2.54021 0.03825 0.00000 0.04206 0.04206 2.58227 R24 2.07245 -0.00610 0.00000 -0.01013 -0.01013 2.06232 R25 2.55241 0.08461 0.00000 0.09504 0.09504 2.64746 R26 2.07040 -0.00746 0.00000 -0.01235 -0.01235 2.05806 R27 2.86703 -0.00028 0.00000 -0.00050 -0.00050 2.86653 R28 2.55078 0.04442 0.00000 0.04975 0.04975 2.60053 R29 2.09955 -0.01173 0.00000 -0.02020 -0.02020 2.07935 R30 2.10628 -0.01259 0.00000 -0.02187 -0.02187 2.08441 R31 2.10307 -0.01026 0.00000 -0.01774 -0.01774 2.08533 R32 2.54173 0.07858 0.00000 0.08663 0.08663 2.62837 R33 2.08817 -0.00857 0.00000 -0.01454 -0.01454 2.07363 R34 2.52865 0.04494 0.00000 0.04841 0.04841 2.57706 R35 2.06224 -0.00663 0.00000 -0.01085 -0.01085 2.05139 R36 2.54955 0.08894 0.00000 0.09940 0.09940 2.64895 R37 2.08499 -0.00557 0.00000 -0.00940 -0.00940 2.07559 R38 2.55338 0.03499 0.00000 0.03937 0.03937 2.59275 R39 2.88733 -0.00061 0.00000 -0.00113 -0.00113 2.88620 R40 2.57532 0.08416 0.00000 0.09834 0.09834 2.67365 R41 2.08409 -0.01307 0.00000 -0.02204 -0.02204 2.06206 R42 2.28723 0.05408 0.00000 0.03579 0.03579 2.32302 R43 2.54449 0.02447 0.00000 0.02711 0.02711 2.57160 R44 1.83504 0.00247 0.00000 0.00285 0.00285 1.83788 R45 2.11078 -0.01243 0.00000 -0.02171 -0.02171 2.08907 R46 2.10107 -0.01058 0.00000 -0.01826 -0.01826 2.08281 R47 2.11029 -0.01206 0.00000 -0.02106 -0.02106 2.08923 R48 2.10135 -0.01127 0.00000 -0.01946 -0.01946 2.08189 R49 2.10425 -0.00897 0.00000 -0.01555 -0.01555 2.08871 R50 2.10643 -0.00952 0.00000 -0.01653 -0.01653 2.08990 A1 1.95617 0.00109 0.00000 0.00104 0.00105 1.95722 A2 1.87672 -0.00112 0.00000 0.00045 0.00045 1.87717 A3 1.92385 0.00414 0.00000 0.01382 0.01383 1.93768 A4 1.91602 0.00033 0.00000 -0.00193 -0.00195 1.91408 A5 1.93623 -0.00481 0.00000 -0.01415 -0.01416 1.92208 A6 1.85092 0.00045 0.00000 0.00116 0.00109 1.85201 A7 1.85583 0.00574 0.00000 0.01339 0.01339 1.86922 A8 1.94282 -0.00247 0.00000 -0.00601 -0.00599 1.93683 A9 1.93377 -0.00067 0.00000 0.00014 0.00011 1.93387 A10 1.94818 -0.00157 0.00000 -0.00635 -0.00634 1.94183 A11 1.91762 -0.00200 0.00000 -0.00124 -0.00127 1.91635 A12 1.86663 0.00084 0.00000 -0.00008 -0.00009 1.86654 A13 2.00251 -0.00153 0.00000 -0.00456 -0.00455 1.99797 A14 1.90164 0.00029 0.00000 0.00200 0.00199 1.90364 A15 1.89005 0.00504 0.00000 0.01761 0.01761 1.90766 A16 1.89236 0.00093 0.00000 0.00306 0.00306 1.89541 A17 1.89757 -0.00186 0.00000 -0.00619 -0.00620 1.89136 A18 1.87588 -0.00305 0.00000 -0.01276 -0.01278 1.86310 A19 2.15898 -0.00286 0.00000 -0.00356 -0.00356 2.15542 A20 1.90580 0.00849 0.00000 0.01662 0.01662 1.92242 A21 2.21716 -0.00560 0.00000 -0.01293 -0.01293 2.20423 A22 2.08264 -0.00007 0.00000 0.00302 0.00299 2.08564 A23 2.17960 0.00653 0.00000 0.01213 0.01214 2.19175 A24 2.02080 -0.00646 0.00000 -0.01512 -0.01511 2.00569 A25 1.96839 -0.00075 0.00000 -0.00335 -0.00336 1.96503 A26 1.84384 0.00194 0.00000 0.00644 0.00643 1.85027 A27 1.91655 -0.00132 0.00000 -0.00374 -0.00373 1.91281 A28 1.94225 -0.00182 0.00000 -0.00773 -0.00772 1.93452 A29 1.90273 0.00158 0.00000 0.00619 0.00619 1.90892 A30 1.88804 0.00036 0.00000 0.00224 0.00224 1.89029 A31 1.99085 -0.00230 0.00000 -0.00600 -0.00601 1.98484 A32 1.93818 0.00085 0.00000 0.00221 0.00221 1.94038 A33 1.92860 -0.00213 0.00000 -0.00634 -0.00635 1.92225 A34 1.86862 0.00111 0.00000 0.00366 0.00367 1.87229 A35 1.84527 0.00265 0.00000 0.00791 0.00789 1.85316 A36 1.88704 0.00007 0.00000 -0.00078 -0.00078 1.88625 A37 1.95227 0.00043 0.00000 0.00111 0.00110 1.95337 A38 1.96223 -0.00200 0.00000 -0.00586 -0.00586 1.95637 A39 1.94172 -0.00079 0.00000 -0.00195 -0.00195 1.93977 A40 1.86800 0.00053 0.00000 0.00097 0.00097 1.86897 A41 1.87672 0.00041 0.00000 0.00151 0.00151 1.87823 A42 1.85757 0.00161 0.00000 0.00476 0.00475 1.86232 A43 2.25781 0.00885 0.00000 0.02036 0.02035 2.27816 A44 2.03132 -0.00647 0.00000 -0.01587 -0.01588 2.01544 A45 1.98693 -0.00221 0.00000 -0.00377 -0.00377 1.98316 A46 2.19143 0.00553 0.00000 0.01280 0.01279 2.20422 A47 2.05156 0.00049 0.00000 0.00306 0.00305 2.05461 A48 2.03337 -0.00586 0.00000 -0.01497 -0.01499 2.01838 A49 2.12096 -0.00789 0.00000 -0.01649 -0.01650 2.10446 A50 2.04840 0.00883 0.00000 0.01857 0.01857 2.06697 A51 2.11251 -0.00092 0.00000 -0.00190 -0.00190 2.11061 A52 1.97563 -0.00459 0.00000 -0.01069 -0.01066 1.96496 A53 1.97217 -0.00517 0.00000 -0.01474 -0.01472 1.95746 A54 1.90965 0.00733 0.00000 0.01856 0.01860 1.92826 A55 1.78014 0.00848 0.00000 0.02812 0.02813 1.80827 A56 1.88650 -0.00150 0.00000 -0.00392 -0.00388 1.88262 A57 1.93548 -0.00486 0.00000 -0.01791 -0.01787 1.91761 A58 2.17295 0.01599 0.00000 0.03673 0.03672 2.20967 A59 2.07454 -0.01116 0.00000 -0.02724 -0.02725 2.04729 A60 2.03167 -0.00471 0.00000 -0.00894 -0.00894 2.02273 A61 2.16803 0.00055 0.00000 0.00126 0.00126 2.16929 A62 2.08305 -0.00294 0.00000 -0.00819 -0.00819 2.07487 A63 2.03210 0.00239 0.00000 0.00693 0.00693 2.03903 A64 2.24506 0.00827 0.00000 0.01893 0.01892 2.26398 A65 2.02346 -0.00463 0.00000 -0.01094 -0.01094 2.01252 A66 2.01355 -0.00367 0.00000 -0.00823 -0.00823 2.00531 A67 2.27341 0.00744 0.00000 0.01565 0.01565 2.28906 A68 1.98151 -0.00164 0.00000 -0.00340 -0.00340 1.97810 A69 2.02704 -0.00577 0.00000 -0.01205 -0.01206 2.01498 A70 2.30247 0.01291 0.00000 0.02958 0.02958 2.33205 A71 2.02682 -0.00310 0.00000 -0.00533 -0.00533 2.02149 A72 1.95053 -0.00980 0.00000 -0.02433 -0.02432 1.92620 A73 2.06498 0.01253 0.00000 0.02648 0.02647 2.09145 A74 2.22964 -0.03836 0.00000 -0.08013 -0.08013 2.14951 A75 1.98538 0.02592 0.00000 0.05454 0.05453 2.03992 A76 1.80163 -0.00446 0.00000 -0.01264 -0.01264 1.78899 A77 1.93506 0.00154 0.00000 0.00429 0.00427 1.93934 A78 1.96877 -0.00284 0.00000 -0.00590 -0.00591 1.96286 A79 1.94570 -0.00172 0.00000 -0.00697 -0.00699 1.93871 A80 1.83789 0.00392 0.00000 0.01513 0.01513 1.85302 A81 1.91234 -0.00323 0.00000 -0.01314 -0.01317 1.89916 A82 1.85942 0.00256 0.00000 0.00741 0.00739 1.86681 A83 1.99200 -0.00234 0.00000 -0.00607 -0.00604 1.98596 A84 1.93557 0.00605 0.00000 0.01459 0.01462 1.95020 A85 1.92724 -0.00560 0.00000 -0.01387 -0.01384 1.91341 A86 1.93748 -0.00498 0.00000 -0.01725 -0.01723 1.92025 A87 1.79464 0.00812 0.00000 0.02787 0.02789 1.82253 A88 1.86831 -0.00137 0.00000 -0.00508 -0.00503 1.86328 D1 -1.11843 -0.00149 0.00000 -0.00022 -0.00019 -1.11862 D2 1.00685 -0.00118 0.00000 -0.00294 -0.00293 1.00392 D3 3.08167 -0.00217 0.00000 -0.00685 -0.00684 3.07482 D4 0.98883 -0.00117 0.00000 -0.00167 -0.00167 0.98716 D5 3.11411 -0.00086 0.00000 -0.00439 -0.00441 3.10970 D6 -1.09426 -0.00184 0.00000 -0.00830 -0.00832 -1.10258 D7 2.99901 0.00091 0.00000 0.00718 0.00720 3.00621 D8 -1.15890 0.00122 0.00000 0.00446 0.00446 -1.15444 D9 0.91592 0.00023 0.00000 0.00055 0.00055 0.91647 D10 0.77957 -0.00147 0.00000 -0.00367 -0.00366 0.77591 D11 2.90475 -0.00286 0.00000 -0.01089 -0.01090 2.89386 D12 -1.34623 -0.00203 0.00000 -0.00662 -0.00663 -1.35286 D13 -1.30478 -0.00098 0.00000 -0.00362 -0.00360 -1.30838 D14 0.82040 -0.00237 0.00000 -0.01084 -0.01083 0.80957 D15 2.85260 -0.00154 0.00000 -0.00657 -0.00657 2.84604 D16 2.93839 0.00114 0.00000 0.00459 0.00458 2.94297 D17 -1.21961 -0.00025 0.00000 -0.00264 -0.00265 -1.22226 D18 0.81259 0.00058 0.00000 0.00163 0.00161 0.81420 D19 0.80513 -0.00094 0.00000 -0.00467 -0.00466 0.80047 D20 -1.31975 -0.00131 0.00000 -0.00700 -0.00700 -1.32675 D21 2.92807 -0.00061 0.00000 -0.00261 -0.00262 2.92545 D22 -1.31673 -0.00070 0.00000 -0.00221 -0.00219 -1.31892 D23 2.84157 -0.00107 0.00000 -0.00454 -0.00453 2.83705 D24 0.80620 -0.00037 0.00000 -0.00015 -0.00015 0.80606 D25 2.89873 0.00053 0.00000 0.00267 0.00268 2.90141 D26 0.77385 0.00016 0.00000 0.00034 0.00035 0.77420 D27 -1.26152 0.00086 0.00000 0.00473 0.00473 -1.25679 D28 -0.16384 0.00134 0.00000 0.00411 0.00412 -0.15972 D29 3.02812 0.00106 0.00000 0.00164 0.00162 3.02975 D30 1.96609 0.00137 0.00000 0.00589 0.00590 1.97198 D31 -1.12513 0.00109 0.00000 0.00342 0.00340 -1.12174 D32 -2.28267 -0.00275 0.00000 -0.01094 -0.01092 -2.29359 D33 0.90929 -0.00303 0.00000 -0.01341 -0.01342 0.89587 D34 -0.21717 0.00071 0.00000 0.00288 0.00287 -0.21430 D35 2.90590 0.00054 0.00000 0.00449 0.00449 2.91039 D36 2.86483 0.00147 0.00000 0.00673 0.00670 2.87153 D37 -0.29530 0.00130 0.00000 0.00834 0.00833 -0.28697 D38 2.64735 0.00284 0.00000 0.01253 0.01253 2.65989 D39 -1.43199 -0.00073 0.00000 -0.00357 -0.00355 -1.43554 D40 0.63608 -0.00218 0.00000 -0.00951 -0.00952 0.62656 D41 -0.44174 0.00243 0.00000 0.00957 0.00957 -0.43217 D42 1.76210 -0.00115 0.00000 -0.00653 -0.00652 1.75558 D43 -2.45302 -0.00259 0.00000 -0.01247 -0.01249 -2.46550 D44 -0.09365 -0.00052 0.00000 -0.00335 -0.00336 -0.09701 D45 -2.16222 -0.00124 0.00000 -0.00398 -0.00401 -2.16623 D46 2.03993 -0.00158 0.00000 -0.00596 -0.00597 2.03396 D47 3.06482 -0.00050 0.00000 -0.00508 -0.00508 3.05974 D48 0.99625 -0.00121 0.00000 -0.00571 -0.00573 0.99052 D49 -1.08478 -0.00156 0.00000 -0.00769 -0.00769 -1.09247 D50 -0.26330 -0.00262 0.00000 -0.01703 -0.01704 -0.28034 D51 3.01547 -0.00381 0.00000 -0.02325 -0.02324 2.99223 D52 2.86035 -0.00273 0.00000 -0.01531 -0.01532 2.84503 D53 -0.14406 -0.00392 0.00000 -0.02154 -0.02152 -0.16559 D54 3.02806 0.00010 0.00000 0.00139 0.00141 3.02947 D55 -1.14186 0.00054 0.00000 0.00353 0.00355 -1.13831 D56 0.95214 -0.00023 0.00000 -0.00019 -0.00017 0.95197 D57 -1.11317 -0.00063 0.00000 -0.00308 -0.00308 -1.11625 D58 1.00009 -0.00019 0.00000 -0.00093 -0.00094 0.99915 D59 3.09409 -0.00096 0.00000 -0.00465 -0.00466 3.08943 D60 0.97659 0.00045 0.00000 0.00131 0.00130 0.97790 D61 3.08986 0.00089 0.00000 0.00346 0.00345 3.09330 D62 -1.09933 0.00012 0.00000 -0.00027 -0.00028 -1.09960 D63 1.29194 -0.00116 0.00000 -0.00603 -0.00603 1.28591 D64 -2.88886 -0.00159 0.00000 -0.00812 -0.00813 -2.89699 D65 -0.80730 -0.00143 0.00000 -0.00736 -0.00736 -0.81466 D66 -0.87261 -0.00041 0.00000 -0.00350 -0.00349 -0.87609 D67 1.22977 -0.00084 0.00000 -0.00559 -0.00558 1.22419 D68 -2.97185 -0.00068 0.00000 -0.00483 -0.00482 -2.97667 D69 -2.98705 0.00064 0.00000 0.00087 0.00086 -2.98620 D70 -0.88467 0.00021 0.00000 -0.00123 -0.00124 -0.88591 D71 1.19689 0.00037 0.00000 -0.00047 -0.00048 1.19642 D72 -3.03692 -0.00163 0.00000 -0.00988 -0.00991 -3.04683 D73 -0.02547 -0.00047 0.00000 -0.00266 -0.00265 -0.02812 D74 -0.02966 -0.00077 0.00000 -0.00462 -0.00463 -0.03429 D75 2.98179 0.00038 0.00000 0.00260 0.00264 2.98442 D76 -0.10715 0.00043 0.00000 0.00181 0.00178 -0.10536 D77 2.97980 0.00095 0.00000 0.00547 0.00545 2.98525 D78 -3.11980 -0.00113 0.00000 -0.00652 -0.00650 -3.12630 D79 -0.03286 -0.00060 0.00000 -0.00286 -0.00284 -0.03569 D80 -2.72223 -0.00097 0.00000 -0.00398 -0.00401 -2.72624 D81 -0.70973 0.00331 0.00000 0.01485 0.01484 -0.69489 D82 1.45592 -0.00119 0.00000 -0.00500 -0.00502 1.45091 D83 0.47600 -0.00180 0.00000 -0.00838 -0.00838 0.46762 D84 2.48850 0.00247 0.00000 0.01044 0.01047 2.49897 D85 -1.62903 -0.00203 0.00000 -0.00941 -0.00939 -1.63842 D86 -2.90025 -0.00328 0.00000 -0.01957 -0.01957 -2.91982 D87 0.14147 -0.00209 0.00000 -0.01353 -0.01358 0.12789 D88 0.18698 -0.00300 0.00000 -0.01642 -0.01638 0.17060 D89 -3.05449 -0.00181 0.00000 -0.01038 -0.01038 -3.06487 D90 3.11863 -0.00015 0.00000 -0.00076 -0.00073 3.11790 D91 -0.02154 -0.00038 0.00000 -0.00211 -0.00209 -0.02363 D92 0.07469 -0.00094 0.00000 -0.00562 -0.00565 0.06904 D93 -3.06549 -0.00117 0.00000 -0.00698 -0.00701 -3.07249 D94 -2.99359 -0.00323 0.00000 -0.01888 -0.01888 -3.01247 D95 0.20163 -0.00220 0.00000 -0.01271 -0.01271 0.18892 D96 0.14663 -0.00301 0.00000 -0.01757 -0.01756 0.12907 D97 -2.94134 -0.00198 0.00000 -0.01140 -0.01140 -2.95273 D98 0.37899 0.00229 0.00000 0.01291 0.01290 0.39188 D99 -2.81889 0.00278 0.00000 0.01693 0.01694 -2.80195 D100 -2.81598 0.00124 0.00000 0.00670 0.00668 -2.80930 D101 0.26932 0.00172 0.00000 0.01071 0.01073 0.28005 D102 0.15077 0.00232 0.00000 0.01401 0.01401 0.16478 D103 -3.08766 0.00184 0.00000 0.01124 0.01125 -3.07640 D104 -2.93334 0.00170 0.00000 0.00965 0.00964 -2.92369 D105 0.11142 0.00123 0.00000 0.00689 0.00689 0.11831 D106 0.86384 -0.00302 0.00000 -0.01296 -0.01294 0.85090 D107 2.92020 0.00113 0.00000 0.00525 0.00527 2.92547 D108 -1.27177 0.00124 0.00000 0.00575 0.00576 -1.26600 D109 -2.32560 -0.00217 0.00000 -0.00864 -0.00865 -2.33425 D110 -0.26924 0.00198 0.00000 0.00958 0.00956 -0.25968 D111 1.82198 0.00208 0.00000 0.01007 0.01005 1.83203 D112 3.08792 0.00186 0.00000 0.01059 0.01058 3.09850 D113 0.03782 -0.00092 0.00000 -0.00555 -0.00555 0.03228 D114 0.03992 0.00210 0.00000 0.01259 0.01259 0.05251 D115 -3.01017 -0.00068 0.00000 -0.00355 -0.00354 -3.01371 D116 2.89259 0.00414 0.00000 0.02554 0.02556 2.91815 D117 -0.16100 0.00187 0.00000 0.01088 0.01086 -0.15014 Item Value Threshold Converged? Maximum Force 0.094132 0.000450 NO RMS Force 0.014741 0.000300 NO Maximum Displacement 0.674021 0.001800 NO RMS Displacement 0.134009 0.001200 NO Predicted change in Energy=-4.879046D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.046592 -0.109201 -0.014034 2 6 0 -0.046041 -0.143717 1.511708 3 6 0 1.414588 -0.150581 1.960401 4 6 0 2.294610 0.857654 1.249249 5 6 0 1.886369 1.583091 0.163818 6 6 0 0.575372 1.191882 -0.567064 7 6 0 0.838897 0.933824 -2.070097 8 1 0 1.182587 1.825958 -2.619869 9 1 0 1.600603 0.147647 -2.212137 10 1 0 -0.089759 0.604778 -2.567681 11 6 0 -0.446519 2.349354 -0.444036 12 1 0 -0.560026 2.689424 0.599453 13 1 0 -0.151048 3.229341 -1.041613 14 1 0 -1.443576 2.040560 -0.805282 15 6 0 2.550185 2.704230 -0.368508 16 6 0 3.519510 3.501592 0.171752 17 6 0 4.048234 4.666677 -0.399000 18 6 0 3.652919 5.086647 -1.801977 19 1 0 4.405957 5.732736 -2.277649 20 1 0 3.578409 4.226324 -2.488237 21 1 0 2.696599 5.637014 -1.785235 22 6 0 4.883810 5.449318 0.364575 23 6 0 5.303230 6.743238 0.074086 24 6 0 6.113460 7.487416 0.879975 25 6 0 6.491145 8.833122 0.773319 26 6 0 5.898376 9.888843 0.127934 27 6 0 4.645894 10.066683 -0.505647 28 8 0 4.349316 11.162447 -0.977339 29 8 0 3.691565 9.097733 -0.553155 30 1 0 2.907828 9.588725 -0.854098 31 1 0 6.447260 10.831539 0.155396 32 6 0 7.749294 9.173346 1.569554 33 1 0 8.556442 8.444980 1.369308 34 1 0 8.157668 10.163380 1.309060 35 1 0 7.541499 9.185716 2.655352 36 1 0 6.581406 6.940182 1.709402 37 1 0 4.973201 7.206205 -0.850659 38 1 0 5.190284 5.054146 1.341314 39 1 0 3.846236 3.284227 1.187671 40 1 0 2.163170 3.070476 -1.320924 41 6 0 3.674086 0.877763 1.873381 42 1 0 4.472407 1.180665 1.177208 43 1 0 3.703758 1.508367 2.780649 44 1 0 3.955117 -0.144978 2.186583 45 1 0 1.837018 -1.161941 1.801990 46 1 0 1.464177 0.049111 3.048467 47 1 0 -0.588629 0.724441 1.927079 48 1 0 -0.556684 -1.051358 1.884280 49 1 0 0.536888 -0.980846 -0.367921 50 1 0 -1.068250 -0.241700 -0.413059 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526133 0.000000 3 C 2.456655 1.528008 0.000000 4 C 2.830533 2.559351 1.515491 0.000000 5 C 2.575232 2.921110 2.540848 1.367875 0.000000 6 C 1.544506 2.547798 2.982376 2.523188 1.551110 7 C 2.469694 3.843636 4.213344 3.625323 2.551298 8 H 3.470748 4.739101 4.993936 4.140566 2.881528 9 H 2.758782 4.082077 4.187316 3.600965 2.790578 10 H 2.651932 4.147719 4.830854 4.507562 3.510450 11 C 2.527713 3.193857 3.936332 3.550517 2.529626 12 H 2.910719 3.020444 3.717110 3.453486 2.720036 13 H 3.494665 4.231784 4.784054 4.105386 2.883447 14 H 2.683115 3.477444 4.540837 4.426556 3.498137 15 C 3.845035 4.287937 3.855301 2.468259 1.407471 16 C 5.078328 5.272278 4.579119 3.106733 2.519496 17 C 6.302762 6.599529 5.975687 4.505617 3.807746 18 C 6.624194 7.212456 6.825992 5.388819 4.388616 19 H 7.686180 8.289283 7.843645 6.376772 5.434025 20 H 6.169204 6.945031 6.605285 5.192772 4.108902 21 H 6.609178 7.197831 7.012104 5.675560 4.570511 22 C 7.439713 7.543301 6.777981 5.345089 4.896189 23 C 8.693921 8.838077 8.136612 6.713635 6.189516 24 C 9.821104 9.827143 9.032481 7.659878 7.296728 25 C 11.105272 11.129406 10.386891 9.024717 8.610366 26 C 11.632871 11.743219 11.146853 9.788098 9.224045 27 C 11.216493 11.416490 10.996145 9.665113 8.946200 28 O 12.136804 12.383209 12.051039 10.740963 9.956526 29 O 9.951487 10.180263 9.850578 8.549798 7.761612 30 H 10.172712 10.442357 10.247207 9.001762 8.134476 31 H 12.723938 12.824149 12.214450 10.859070 10.311915 32 C 12.224944 12.148180 11.279046 9.950222 9.693398 33 H 12.210644 12.156838 11.191029 9.838316 9.645134 34 H 13.213113 13.174906 12.339820 10.998889 10.689347 35 H 12.292283 12.079611 11.188764 9.943017 9.797354 36 H 9.828244 9.702771 8.777125 7.455568 7.289076 37 H 8.911420 9.208416 8.642226 7.203372 6.494390 38 H 7.478100 7.380102 6.459747 5.099406 4.934630 39 H 5.302222 5.196694 4.278777 2.880902 2.789843 40 H 4.086729 4.820317 4.658613 3.394061 2.119762 41 C 4.287176 3.874735 2.484028 1.514232 2.572164 42 H 4.848109 4.720408 3.425765 2.202799 2.806511 43 H 4.948930 4.289590 2.943674 2.180438 3.186894 44 H 4.567020 4.057675 2.550584 2.154332 3.370092 45 H 2.820318 2.160314 1.107426 2.143286 3.197068 46 H 3.418537 2.163231 1.107350 2.140221 3.294320 47 H 2.180982 1.104823 2.186241 2.964839 3.157845 48 H 2.179783 1.106064 2.168665 3.489623 3.983569 49 H 1.107001 2.138597 2.623124 3.014118 2.945780 50 H 1.104790 2.181568 3.436000 3.909050 3.520287 6 7 8 9 10 6 C 0.000000 7 C 1.547627 0.000000 8 H 2.232660 1.102848 0.000000 9 H 2.201771 1.103833 1.776995 0.000000 10 H 2.188507 1.103750 1.764332 1.786814 0.000000 11 C 1.548915 2.509999 2.768064 3.487750 2.771406 12 H 2.211905 3.487925 3.761158 4.362796 3.820686 13 H 2.214525 2.703177 2.497790 3.732994 3.036605 14 H 2.202987 2.834485 3.199298 3.850894 2.645815 15 C 2.495297 2.993033 2.776745 3.291928 4.026582 16 C 3.814256 4.336473 4.007755 4.540273 5.377996 17 C 4.915609 5.198712 4.605853 5.449770 6.190734 18 C 5.115222 5.023599 4.171760 5.364136 5.889066 19 H 6.182138 5.983021 5.076430 6.250401 6.825799 20 H 4.681556 4.303524 3.393972 4.541316 5.155324 21 H 5.073731 5.064800 4.184853 5.613965 5.805120 22 C 6.128323 6.532888 5.977850 6.747341 7.536848 23 C 7.319922 7.633942 6.958213 7.901777 8.587430 24 C 8.508707 8.914792 8.283389 9.154193 9.886201 25 C 9.756103 10.120861 9.423102 10.405182 11.053336 26 C 10.220299 10.517701 9.736488 10.901270 11.371806 27 C 9.763964 10.017476 9.185530 10.515378 10.779890 28 O 10.668793 10.869310 9.994804 11.419543 11.562827 29 O 8.497842 8.779990 7.965236 9.339613 9.512466 30 H 8.719501 8.981450 8.145855 9.627412 9.624614 31 H 11.310349 11.591864 10.794414 11.968327 12.439229 32 C 10.942306 11.352989 10.707802 11.557285 12.328334 33 H 10.956935 11.305196 10.681700 11.404217 12.317688 34 H 11.895327 12.254298 11.558583 12.478334 13.206667 35 H 11.082069 11.633936 11.064798 11.860581 12.615414 36 H 8.619610 9.128929 8.604947 9.291146 10.145700 37 H 7.456098 7.610667 6.815124 7.940483 8.494737 38 H 6.313192 6.895603 6.494136 7.041772 7.934480 39 H 4.260933 5.018121 4.870209 5.141955 6.064172 40 H 2.572649 2.623021 2.048811 3.107036 3.565075 41 C 3.956825 4.857207 5.224552 4.639382 5.827871 42 H 4.269600 4.879377 5.065285 4.560926 5.930362 43 H 4.592836 5.662797 5.968481 5.585941 6.619054 44 H 4.559873 5.384605 5.888420 4.997810 6.286985 45 H 3.569965 4.514592 5.376677 4.228963 5.091934 46 H 3.894607 5.231959 5.946975 5.263296 5.853597 47 H 2.791800 4.249599 5.002528 4.717896 4.523943 48 H 3.510380 4.639580 5.620620 4.782483 4.772920 49 H 2.182175 2.579647 3.656001 2.409589 2.783134 50 H 2.186406 2.786547 3.769812 3.242075 2.513238 11 12 13 14 15 11 C 0.000000 12 H 1.103359 0.000000 13 H 1.103983 1.775351 0.000000 14 H 1.104525 1.781844 1.771914 0.000000 15 C 3.018588 3.257388 2.832926 4.072021 0.000000 16 C 4.175671 4.181526 3.875483 5.265114 1.366476 17 C 5.057155 5.112973 4.484736 6.100945 2.469064 18 C 5.112941 5.409477 4.300919 6.020490 2.991114 19 H 6.193216 6.496187 5.344255 7.072273 4.032438 20 H 4.888948 5.387257 4.122565 5.729767 2.804864 21 H 4.742016 4.998063 3.802494 5.570982 3.260334 22 C 6.219006 6.107989 5.679389 7.281758 3.676782 23 C 7.254948 7.147530 6.583419 8.270904 4.908027 24 C 8.437181 8.224040 7.814587 9.466632 6.093809 25 C 9.573525 9.353837 8.877785 10.563649 7.375517 26 C 9.870600 9.683229 9.072615 10.787525 7.942009 27 C 9.246276 9.096526 8.369418 10.079190 7.656142 28 O 10.047639 9.918671 9.120942 10.807221 8.668851 29 O 7.916834 7.776307 7.031521 8.731376 6.497208 30 H 7.989261 7.857428 7.059295 8.712743 6.910859 31 H 10.946733 10.751431 10.137254 11.851983 9.028556 32 C 10.853237 10.584287 10.225693 11.875409 8.522692 33 H 11.022621 10.808750 10.432440 12.072522 8.488306 34 H 11.754334 11.504857 11.074354 12.752824 9.481404 35 H 10.961317 10.585992 10.407749 11.990029 8.721617 36 H 8.666298 8.384567 8.164824 9.732947 6.205783 37 H 7.288875 7.288397 6.489209 8.237777 5.135295 38 H 6.502070 6.261655 6.126833 7.595898 3.926285 39 H 4.686598 4.484968 4.577227 5.787977 2.106618 40 H 2.845949 3.353930 2.336420 3.786189 1.091335 41 C 4.951301 4.778359 5.353388 5.892181 3.102451 42 H 5.309435 5.285408 5.522370 6.298296 2.899212 43 H 5.322654 4.932784 5.694819 6.295806 3.560619 44 H 5.702302 5.562314 6.218349 6.547803 4.076802 45 H 4.752722 4.693073 5.596592 5.274105 4.490762 46 H 4.597766 4.131141 5.426930 5.222287 4.461479 47 H 2.877972 2.371618 3.908853 3.151016 4.363650 48 H 4.122867 3.955281 5.200940 4.192884 5.369556 49 H 3.473200 3.950939 4.318888 3.639014 4.199185 50 H 2.664783 3.142445 3.644786 2.345937 4.666215 16 17 18 19 20 16 C 0.000000 17 C 1.400975 0.000000 18 C 2.534916 1.516902 0.000000 19 H 3.429774 2.189468 1.100346 0.000000 20 H 2.757579 2.186221 1.103024 1.731606 0.000000 21 H 3.011147 2.165668 1.103509 1.781442 1.806059 22 C 2.385819 1.376140 2.518049 2.700003 3.367243 23 C 3.701279 2.472029 2.997904 2.712355 3.984390 24 C 4.808010 3.722567 4.360140 3.995630 5.329734 25 C 6.133328 4.970051 5.359454 4.823775 6.351722 26 C 6.816004 5.565223 5.641606 5.028655 6.655128 27 C 6.695373 5.434025 5.240918 4.688353 6.259391 28 O 7.790872 6.528411 6.170927 5.583527 7.140513 29 O 5.645519 4.448059 4.201173 3.848043 5.242897 30 H 6.203202 5.072888 4.660723 4.374876 5.645834 31 H 7.893042 6.638389 6.681574 6.007031 7.671243 32 C 7.212054 6.154926 6.696911 6.149526 7.637734 33 H 7.158346 6.142184 6.736467 6.154924 7.580140 34 H 8.196670 7.072387 7.466226 6.824253 8.404625 35 H 7.392830 6.477165 7.196610 6.788902 8.170567 36 H 4.854222 4.003891 4.933701 4.699689 5.831226 37 H 4.108856 2.740212 2.672204 2.128186 3.675159 38 H 2.563159 2.117333 3.499260 3.764644 4.236613 39 H 1.089078 2.114118 3.496296 4.279828 3.804153 40 H 2.062425 2.636526 2.552589 3.610130 2.168295 41 C 3.131121 4.433912 5.587791 6.429421 5.499612 42 H 2.702898 3.849239 4.980341 5.715051 4.848790 43 H 3.288349 4.494859 5.814390 6.627575 5.929938 44 H 4.188887 5.463144 6.585578 7.394602 6.411250 45 H 5.218908 6.611098 7.438476 8.413053 7.104357 46 H 4.941610 6.315402 7.327630 8.326174 7.250805 47 H 5.260281 6.515548 7.136206 8.228526 7.008738 48 H 6.346453 7.688600 8.305682 9.379413 8.004488 49 H 5.411056 6.650191 6.969981 7.980535 6.392277 50 H 5.949939 7.090188 7.253262 8.314897 6.772078 21 22 23 24 25 21 H 0.000000 22 C 3.072589 0.000000 23 C 3.387526 1.390872 0.000000 24 C 4.711929 2.435472 1.363720 0.000000 25 C 5.582104 3.768386 2.503535 1.401765 0.000000 26 C 5.655939 4.560124 3.201864 2.525605 1.372022 27 C 5.005902 4.704673 3.437072 3.275105 2.561714 28 O 5.823623 5.892900 4.641644 4.479696 3.616351 29 O 3.805857 3.946468 2.921393 3.242307 3.109212 30 H 4.065422 4.745984 3.833572 4.206969 4.007442 31 H 6.694520 5.608604 4.246131 3.437964 2.092230 32 C 7.020682 4.850913 3.758335 2.448230 1.527311 33 H 7.223127 4.844761 3.893188 2.669182 2.184332 34 H 7.738600 5.816578 4.622808 3.394655 2.198614 35 H 7.468946 5.125587 4.199819 2.841738 2.183944 36 H 5.385393 2.629271 2.084893 1.098357 2.113675 37 H 2.918682 2.138092 1.085547 2.091499 2.754691 38 H 4.041473 1.097317 2.114629 2.643084 4.036771 39 H 3.961748 2.538043 3.915055 4.785580 6.160963 40 H 2.662189 3.987691 5.029434 6.321243 7.505019 41 C 6.082058 4.963773 6.347863 7.115119 8.510799 42 H 5.638139 4.364748 5.731437 6.523536 7.924553 43 H 6.237579 4.770852 6.106363 6.720733 8.090175 44 H 7.126755 5.956369 7.329909 8.038602 9.435838 45 H 7.735170 7.420097 8.802961 9.692753 11.073407 46 H 7.490541 6.932489 8.270224 9.035850 10.373310 47 H 6.979067 7.396855 8.624008 9.578741 10.826130 48 H 8.293583 8.612042 9.918222 10.881642 12.190533 49 H 7.104168 7.796107 9.087071 10.216011 11.535579 50 H 7.114509 8.271603 9.466912 10.629588 11.870313 26 27 28 29 30 26 C 0.000000 27 C 1.414837 0.000000 28 O 2.289821 1.229289 0.000000 29 O 2.441260 1.360832 2.208079 0.000000 30 H 3.161936 1.835957 2.137681 0.972566 0.000000 31 H 1.091194 2.065648 2.407064 3.331964 3.884745 32 C 2.452774 3.838698 4.690739 4.580040 5.430140 33 H 3.269719 4.630093 5.530939 5.271524 6.177259 34 H 2.564143 3.954120 4.552944 4.954747 5.707040 35 H 3.095494 4.376362 5.224360 5.012409 5.826625 36 H 3.414993 4.292745 5.479811 4.257390 5.203988 37 H 3.001690 2.899741 4.007136 2.304121 3.153123 38 H 5.034678 5.369651 6.587467 4.710176 5.530990 39 H 6.996805 7.036226 8.185763 6.070522 6.692991 40 H 7.908292 7.468300 8.389117 6.265244 6.577234 41 C 9.444238 9.541511 10.693796 8.570664 9.160085 42 H 8.886323 9.045630 10.212405 8.141488 8.790313 43 H 9.060112 9.215863 10.379811 8.289322 8.895902 44 H 10.425539 10.583161 11.748347 9.643823 10.251221 45 H 11.891885 11.802413 12.881260 10.688637 11.125568 46 H 11.180875 11.095350 12.167062 9.990520 10.407612 47 H 11.371211 10.981615 11.906760 9.725412 9.926515 48 H 12.823438 12.505575 13.469771 11.269106 11.520110 49 H 12.130193 11.787739 12.742275 10.562389 10.843134 50 H 12.306683 11.786550 12.638157 10.483342 10.613245 31 32 33 34 35 31 H 0.000000 32 C 2.538649 0.000000 33 H 3.408503 1.105488 0.000000 34 H 2.168611 1.102176 1.765092 0.000000 35 H 3.186828 1.105572 1.797973 1.774258 0.000000 36 H 4.192326 2.523994 2.506162 3.610247 2.618974 37 H 4.040798 4.175377 4.393454 4.852845 4.775639 38 H 6.030312 4.854734 4.778029 5.908526 4.932016 39 H 8.049400 7.075409 6.989449 8.119478 7.115941 40 H 8.987049 8.763827 8.774769 9.651948 9.062745 41 C 10.474714 9.247505 9.019660 10.326841 9.197307 42 H 9.903713 8.647247 8.335858 9.710186 8.699717 43 H 10.066792 8.751287 8.582367 9.844396 8.584034 44 H 11.437676 10.080063 9.778932 11.166635 10.007184 45 H 12.954118 11.909122 11.731616 12.979079 11.846659 46 H 12.225455 11.177726 11.118022 12.252624 10.980252 47 H 12.441706 11.875723 11.981242 12.883060 11.756808 48 H 13.901350 13.176984 13.171739 14.214118 13.075657 49 H 13.218881 12.604770 12.497096 13.604497 12.710773 50 H 13.394874 13.050783 13.087014 14.012457 13.130845 36 37 38 39 40 36 H 0.000000 37 H 3.034964 0.000000 38 H 2.372307 3.079485 0.000000 39 H 4.595580 4.561441 2.227708 0.000000 40 H 6.608956 5.022118 4.492869 3.028441 0.000000 41 C 6.725498 7.011225 4.474833 2.508168 4.158659 42 H 6.156553 6.377317 3.942859 2.194806 3.891610 43 H 6.239634 6.874826 4.105361 2.389886 4.651505 44 H 7.571300 8.018804 5.410269 3.573392 5.084567 45 H 9.389472 9.321912 7.077877 4.917597 5.269945 46 H 8.687116 8.873580 6.469051 4.427499 5.358061 47 H 9.491692 8.981261 7.244674 5.173709 4.860638 48 H 10.716698 10.307612 8.402359 6.218382 5.887313 49 H 10.178121 9.324254 7.810039 5.618052 4.468358 50 H 10.705209 9.600099 8.384095 6.256730 4.715591 41 42 43 44 45 41 C 0.000000 42 H 1.101691 0.000000 43 H 1.105295 1.808103 0.000000 44 H 1.105926 1.744636 1.774725 0.000000 45 H 2.745962 3.580981 3.401917 2.380854 0.000000 46 H 2.636510 3.719069 2.686425 2.642971 1.777460 47 H 4.265810 5.136588 4.446089 4.633451 3.075362 48 H 4.649843 5.547399 5.050449 4.611861 2.397668 49 H 4.280172 4.748459 5.112606 4.348385 2.536069 50 H 5.382449 5.937251 6.002880 5.657005 3.767475 46 47 48 49 50 46 H 0.000000 47 H 2.434665 0.000000 48 H 2.578807 1.776602 0.000000 49 H 3.686785 3.072755 2.504652 0.000000 50 H 4.298827 2.576763 2.488978 1.767723 0.000000 Stoichiometry C20H28O2 Framework group C1[X(C20H28O2)] Deg. of freedom 144 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 -5.679789 -0.687183 -0.249815 2 6 0 -5.744702 0.337688 -1.378756 3 6 0 -5.063356 1.608037 -0.872012 4 6 0 -3.741288 1.373796 -0.169173 5 6 0 -3.274343 0.132713 0.166622 6 6 0 -4.227389 -1.088615 0.089131 7 6 0 -4.293825 -1.822375 1.450135 8 1 0 -3.333577 -2.265822 1.762467 9 1 0 -4.617248 -1.140291 2.255495 10 1 0 -5.014993 -2.656283 1.397434 11 6 0 -3.701705 -2.083848 -0.974967 12 1 0 -3.481088 -1.583649 -1.933367 13 1 0 -2.774063 -2.586874 -0.650587 14 1 0 -4.440870 -2.879669 -1.175662 15 6 0 -1.960466 -0.165286 0.573929 16 6 0 -0.809542 0.562881 0.462548 17 6 0 0.479287 0.134531 0.806301 18 6 0 0.691379 -1.203652 1.488411 19 1 0 1.629354 -1.241391 2.062466 20 1 0 -0.084123 -1.412702 2.244424 21 1 0 0.717608 -2.017057 0.743149 22 6 0 1.548297 0.927136 0.455936 23 6 0 2.891668 0.567879 0.484502 24 6 0 3.913826 1.384961 0.100702 25 6 0 5.278544 1.102181 -0.049377 26 6 0 5.937379 -0.083014 -0.258407 27 6 0 5.509835 -1.396624 -0.564019 28 8 0 6.341336 -2.283574 -0.745888 29 8 0 4.204114 -1.728772 -0.755424 30 1 0 4.267884 -2.617968 -1.144204 31 1 0 7.026850 -0.024448 -0.276444 32 6 0 6.160078 2.349318 -0.034203 33 1 0 5.910463 3.003070 0.821603 34 1 0 7.230593 2.107156 0.066527 35 1 0 6.046885 2.927682 -0.969601 36 1 0 3.637755 2.434498 -0.068553 37 1 0 3.161778 -0.424327 0.832321 38 1 0 1.325290 1.914885 0.033180 39 1 0 -0.867608 1.528930 -0.036920 40 1 0 -1.801888 -1.180441 0.941795 41 6 0 -3.079022 2.697402 0.150777 42 1 0 -2.415791 2.661436 1.029728 43 1 0 -2.531740 3.102364 -0.719950 44 1 0 -3.850193 3.443719 0.417945 45 1 0 -5.746221 2.131352 -0.174711 46 1 0 -4.889149 2.294439 -1.723322 47 1 0 -5.250869 -0.045640 -2.289701 48 1 0 -6.794262 0.557967 -1.649459 49 1 0 -6.158560 -0.234686 0.639835 50 1 0 -6.275007 -1.585055 -0.494972 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5913926 0.0883458 0.0813929 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 386 symmetry adapted basis functions of A symmetry. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1693.1595718998 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 386 RedAO= T EigKep= 9.52D-04 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Initial guess from the checkpoint file: "/scratch/webmo-13362/379053/Gau-2543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999988 -0.001354 0.001165 -0.004611 Ang= -0.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -929.378712021 A.U. after 14 cycles NFock= 14 Conv=0.60D-08 -V/T= 2.0095 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002862403 -0.005285365 0.002388400 2 6 -0.002223094 -0.003510606 0.000565448 3 6 -0.004824947 0.000323137 0.001402970 4 6 0.005575828 -0.007493774 0.003692899 5 6 -0.017169682 -0.030352175 0.015145296 6 6 -0.007210673 0.004153509 -0.004670929 7 6 0.003784458 0.000009724 -0.007370958 8 1 -0.001418758 -0.003343112 0.003633098 9 1 -0.003834132 0.002870411 0.000830361 10 1 0.003441735 0.000324766 0.003213786 11 6 -0.006485680 0.005727111 0.001000738 12 1 0.000377005 -0.002221770 -0.004702232 13 1 0.000273541 -0.004189336 0.003593504 14 1 0.004498187 0.000585308 0.000765968 15 6 0.015366731 0.029913525 -0.020699378 16 6 -0.011513217 -0.026825813 0.019343866 17 6 0.011233864 0.023073780 -0.015323185 18 6 0.003096899 0.001618867 -0.006660320 19 1 -0.003583959 0.000373136 0.006100664 20 1 -0.004849962 0.002317495 0.006416788 21 1 0.002495962 -0.003947279 -0.003368368 22 6 -0.003382171 -0.023665507 0.011234363 23 6 0.008205315 0.026292723 -0.016403927 24 6 -0.005222537 -0.032530356 0.011559640 25 6 0.014535426 0.031428151 0.001446704 26 6 0.028339568 -0.011359540 0.014186044 27 6 -0.031095142 0.023806713 -0.018616204 28 8 0.000493631 0.004137160 -0.001552522 29 8 0.006272610 -0.012689546 0.008930935 30 1 -0.001480866 -0.000022818 -0.003800097 31 1 -0.003868098 -0.003479788 -0.001299689 32 6 0.008667897 0.003570144 -0.002739932 33 1 -0.005238956 0.001579521 0.004138248 34 1 -0.004551953 -0.003699814 0.000997026 35 1 0.000992091 -0.003080261 -0.005024361 36 1 -0.003622598 0.003407471 -0.000221494 37 1 -0.003341384 -0.000751397 0.001772210 38 1 -0.002786888 0.000771780 -0.003059463 39 1 0.001982976 0.000909772 -0.002119017 40 1 0.001786930 -0.004720711 0.000915076 41 6 0.006250345 -0.000492565 -0.003218019 42 1 -0.005534005 0.004803204 0.003551627 43 1 0.002899166 -0.001371455 -0.003802261 44 1 -0.004973218 0.004071619 0.001704283 45 1 -0.000854276 0.002846022 0.003071484 46 1 0.003419791 -0.002467743 -0.003940662 47 1 0.003140662 -0.003536800 -0.001749271 48 1 0.001926621 0.005324576 -0.001572719 49 1 -0.002000686 0.004044396 0.000207946 50 1 0.004872046 0.002753511 0.000105636 ------------------------------------------------------------------- Cartesian Forces: Max 0.032530356 RMS 0.009683787 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.035214654 RMS 0.005405062 Search for a local minimum. Step number 2 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.58D-02 DEPred=-4.88D-02 R= 9.38D-01 TightC=F SS= 1.41D+00 RLast= 3.15D-01 DXNew= 5.0454D-01 9.4432D-01 Trust test= 9.38D-01 RLast= 3.15D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00374 0.00397 0.00539 Eigenvalues --- 0.00544 0.00670 0.01005 0.01296 0.01692 Eigenvalues --- 0.01780 0.01955 0.02398 0.02541 0.02582 Eigenvalues --- 0.02674 0.02729 0.02741 0.02743 0.02749 Eigenvalues --- 0.02777 0.02798 0.02803 0.02809 0.02816 Eigenvalues --- 0.02828 0.02842 0.02861 0.02899 0.02946 Eigenvalues --- 0.03181 0.04321 0.04599 0.04877 0.05139 Eigenvalues --- 0.05250 0.05250 0.05287 0.05349 0.05466 Eigenvalues --- 0.05895 0.06592 0.06752 0.06883 0.06906 Eigenvalues --- 0.06937 0.06993 0.07285 0.07477 0.07691 Eigenvalues --- 0.08270 0.09664 0.09908 0.12033 0.13422 Eigenvalues --- 0.15746 0.15951 0.15958 0.15972 0.15978 Eigenvalues --- 0.15991 0.15996 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16065 0.18998 0.21840 Eigenvalues --- 0.22003 0.22009 0.22018 0.22021 0.22426 Eigenvalues --- 0.23262 0.23793 0.24964 0.24974 0.24976 Eigenvalues --- 0.24980 0.24986 0.24990 0.25917 0.26745 Eigenvalues --- 0.27780 0.27819 0.27888 0.28481 0.29325 Eigenvalues --- 0.29611 0.30325 0.30633 0.30672 0.31785 Eigenvalues --- 0.31872 0.31907 0.31988 0.32032 0.32062 Eigenvalues --- 0.32101 0.32108 0.32123 0.32130 0.32131 Eigenvalues --- 0.32202 0.32214 0.32233 0.32237 0.32263 Eigenvalues --- 0.32308 0.32355 0.32391 0.32401 0.32503 Eigenvalues --- 0.33133 0.33304 0.33393 0.34044 0.34202 Eigenvalues --- 0.34699 0.50197 0.52344 0.53115 0.53324 Eigenvalues --- 0.54804 0.54899 0.55078 0.55672 0.55898 Eigenvalues --- 0.55968 0.57235 0.64956 1.03067 RFO step: Lambda=-1.88667219D-02 EMin= 2.29988325D-03 Quartic linear search produced a step of 0.64602. Iteration 1 RMS(Cart)= 0.22473997 RMS(Int)= 0.00932424 Iteration 2 RMS(Cart)= 0.02850598 RMS(Int)= 0.00027387 Iteration 3 RMS(Cart)= 0.00038688 RMS(Int)= 0.00021034 Iteration 4 RMS(Cart)= 0.00000026 RMS(Int)= 0.00021034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88397 0.00028 0.00097 0.00228 0.00302 2.88699 R2 2.91869 -0.00049 -0.00248 0.00243 -0.00007 2.91862 R3 2.09193 -0.00430 -0.01081 -0.00780 -0.01861 2.07332 R4 2.08775 -0.00487 -0.01180 -0.00926 -0.02105 2.06670 R5 2.88752 0.00169 0.00274 0.00085 0.00370 2.89122 R6 2.08781 -0.00498 -0.01261 -0.00883 -0.02145 2.06637 R7 2.09016 -0.00579 -0.01435 -0.01087 -0.02522 2.06494 R8 2.86386 0.00036 0.00124 -0.00292 -0.00157 2.86229 R9 2.09273 -0.00337 -0.00864 -0.00582 -0.01445 2.07828 R10 2.09259 -0.00416 -0.00979 -0.00831 -0.01809 2.07450 R11 2.58491 -0.00007 0.01612 -0.01848 -0.00231 2.58260 R12 2.86148 -0.00187 -0.00315 -0.00560 -0.00875 2.85274 R13 2.93117 0.00178 0.01009 0.00098 0.01106 2.94223 R14 2.65974 0.03521 0.06847 0.02214 0.09061 2.75034 R15 2.92459 0.00007 -0.00106 0.00164 0.00058 2.92517 R16 2.92702 0.00086 0.00205 0.00221 0.00426 2.93128 R17 2.08408 -0.00496 -0.01145 -0.00992 -0.02137 2.06271 R18 2.08594 -0.00479 -0.01172 -0.00890 -0.02062 2.06532 R19 2.08578 -0.00444 -0.01159 -0.00737 -0.01896 2.06682 R20 2.08505 -0.00517 -0.01271 -0.00956 -0.02227 2.06278 R21 2.08623 -0.00521 -0.01311 -0.00932 -0.02243 2.06379 R22 2.08725 -0.00447 -0.01116 -0.00805 -0.01922 2.06803 R23 2.58227 0.00433 0.02717 -0.01919 0.00798 2.59025 R24 2.06232 -0.00302 -0.00654 -0.00590 -0.01244 2.04988 R25 2.64746 0.03144 0.06140 0.01923 0.08063 2.72809 R26 2.05806 -0.00156 -0.00798 0.00240 -0.00557 2.05249 R27 2.86653 -0.00147 -0.00033 -0.00694 -0.00726 2.85927 R28 2.60053 0.00474 0.03214 -0.02353 0.00861 2.60914 R29 2.07935 -0.00487 -0.01305 -0.00752 -0.02057 2.05878 R30 2.08441 -0.00547 -0.01413 -0.00935 -0.02348 2.06093 R31 2.08533 -0.00419 -0.01146 -0.00628 -0.01774 2.06759 R32 2.62837 0.02888 0.05597 0.01648 0.07245 2.70082 R33 2.07363 -0.00378 -0.00939 -0.00639 -0.01578 2.05784 R34 2.57706 0.00782 0.03127 -0.01464 0.01663 2.59369 R35 2.05139 -0.00082 -0.00701 0.00467 -0.00234 2.04905 R36 2.64895 0.03276 0.06422 0.01924 0.08346 2.73241 R37 2.07559 -0.00341 -0.00607 -0.00854 -0.01461 2.06099 R38 2.59275 0.00190 0.02543 -0.02390 0.00153 2.59428 R39 2.88620 -0.00184 -0.00073 -0.00863 -0.00936 2.87684 R40 2.67365 0.03150 0.06353 0.02092 0.08445 2.75810 R41 2.06206 -0.00498 -0.01424 -0.00610 -0.02033 2.04172 R42 2.32302 0.00416 0.02312 -0.01946 0.00366 2.32668 R43 2.57160 0.00551 0.01752 -0.00465 0.01287 2.58447 R44 1.83788 0.00236 0.00184 0.00484 0.00668 1.84456 R45 2.08907 -0.00562 -0.01403 -0.01036 -0.02439 2.06468 R46 2.08281 -0.00525 -0.01180 -0.01085 -0.02264 2.06017 R47 2.08923 -0.00515 -0.01361 -0.00860 -0.02221 2.06702 R48 2.08189 -0.00494 -0.01257 -0.00847 -0.02104 2.06085 R49 2.08871 -0.00382 -0.01004 -0.00627 -0.01631 2.07239 R50 2.08990 -0.00455 -0.01068 -0.00904 -0.01972 2.07018 A1 1.95722 -0.00023 0.00068 0.00685 0.00761 1.96483 A2 1.87717 -0.00009 0.00029 0.00898 0.00916 1.88633 A3 1.93768 0.00248 0.00893 0.00984 0.01889 1.95657 A4 1.91408 -0.00010 -0.00126 -0.00967 -0.01108 1.90300 A5 1.92208 -0.00224 -0.00915 -0.01940 -0.02859 1.89348 A6 1.85201 0.00024 0.00070 0.00367 0.00390 1.85592 A7 1.86922 0.00291 0.00865 0.01831 0.02669 1.89591 A8 1.93683 -0.00125 -0.00387 -0.01032 -0.01396 1.92287 A9 1.93387 -0.00021 0.00007 0.00579 0.00553 1.93940 A10 1.94183 -0.00135 -0.00410 -0.01818 -0.02214 1.91970 A11 1.91635 -0.00054 -0.00082 0.00842 0.00730 1.92366 A12 1.86654 0.00037 -0.00006 -0.00409 -0.00415 1.86239 A13 1.99797 -0.00149 -0.00294 -0.00720 -0.01018 1.98779 A14 1.90364 0.00095 0.00129 0.01251 0.01396 1.91760 A15 1.90766 0.00279 0.01138 0.01837 0.02959 1.93725 A16 1.89541 0.00059 0.00198 0.00579 0.00779 1.90320 A17 1.89136 -0.00085 -0.00401 -0.00769 -0.01160 1.87976 A18 1.86310 -0.00209 -0.00826 -0.02344 -0.03187 1.83124 A19 2.15542 -0.00163 -0.00230 -0.00381 -0.00643 2.14899 A20 1.92242 0.00972 0.01074 0.04485 0.05539 1.97781 A21 2.20423 -0.00804 -0.00835 -0.03930 -0.04788 2.15635 A22 2.08564 0.00391 0.00193 0.03087 0.03264 2.11828 A23 2.19175 -0.00508 0.00784 -0.04490 -0.03700 2.15475 A24 2.00569 0.00117 -0.00976 0.01414 0.00445 2.01014 A25 1.96503 -0.00230 -0.00217 -0.02157 -0.02383 1.94120 A26 1.85027 0.00137 0.00416 0.00716 0.01095 1.86122 A27 1.91281 0.00027 -0.00241 0.00485 0.00263 1.91545 A28 1.93452 -0.00028 -0.00499 -0.00769 -0.01264 1.92188 A29 1.90892 0.00125 0.00400 0.01017 0.01419 1.92311 A30 1.89029 -0.00027 0.00145 0.00796 0.00936 1.89965 A31 1.98484 -0.00138 -0.00388 -0.00515 -0.00905 1.97579 A32 1.94038 0.00015 0.00143 -0.00146 -0.00006 1.94033 A33 1.92225 -0.00135 -0.00410 -0.00849 -0.01264 1.90961 A34 1.87229 0.00094 0.00237 0.00815 0.01053 1.88283 A35 1.85316 0.00168 0.00510 0.01074 0.01580 1.86896 A36 1.88625 0.00013 -0.00051 -0.00292 -0.00348 1.88277 A37 1.95337 -0.00013 0.00071 -0.00285 -0.00216 1.95121 A38 1.95637 -0.00139 -0.00379 -0.00846 -0.01229 1.94408 A39 1.93977 -0.00085 -0.00126 -0.00471 -0.00599 1.93378 A40 1.86897 0.00057 0.00063 0.00181 0.00240 1.87137 A41 1.87823 0.00065 0.00097 0.00584 0.00682 1.88505 A42 1.86232 0.00133 0.00307 0.00966 0.01271 1.87503 A43 2.27816 -0.00311 0.01315 -0.03647 -0.02354 2.25462 A44 2.01544 -0.00073 -0.01026 0.00373 -0.00675 2.00869 A45 1.98316 0.00395 -0.00244 0.03641 0.03378 2.01693 A46 2.20422 -0.00114 0.00826 -0.01699 -0.00904 2.19518 A47 2.05461 0.00268 0.00197 0.02177 0.02344 2.07805 A48 2.01838 -0.00140 -0.00968 -0.00059 -0.01060 2.00778 A49 2.10446 -0.00237 -0.01066 -0.00116 -0.01189 2.09257 A50 2.06697 0.00105 0.01200 -0.00791 0.00403 2.07100 A51 2.11061 0.00135 -0.00123 0.00988 0.00859 2.11920 A52 1.96496 -0.00329 -0.00689 -0.01122 -0.01798 1.94699 A53 1.95746 -0.00307 -0.00951 -0.01581 -0.02529 1.93216 A54 1.92826 0.00414 0.01202 0.01228 0.02434 1.95260 A55 1.80827 0.00608 0.01817 0.05088 0.06916 1.87743 A56 1.88262 -0.00054 -0.00251 -0.00151 -0.00389 1.87873 A57 1.91761 -0.00334 -0.01155 -0.03361 -0.04521 1.87240 A58 2.20967 0.00238 0.02372 -0.01250 0.01107 2.22074 A59 2.04729 -0.00266 -0.01761 0.00107 -0.01670 2.03059 A60 2.02273 0.00037 -0.00578 0.01358 0.00766 2.03039 A61 2.16929 -0.00314 0.00081 -0.02240 -0.02160 2.14769 A62 2.07487 -0.00040 -0.00529 -0.00051 -0.00581 2.06905 A63 2.03903 0.00354 0.00448 0.02292 0.02738 2.06641 A64 2.26398 -0.00265 0.01223 -0.03300 -0.02078 2.24320 A65 2.01252 0.00251 -0.00707 0.02858 0.02151 2.03403 A66 2.00531 0.00013 -0.00532 0.00473 -0.00059 2.00472 A67 2.28906 -0.00580 0.01011 -0.04706 -0.03704 2.25202 A68 1.97810 0.00198 -0.00220 0.01494 0.01267 1.99078 A69 2.01498 0.00384 -0.00779 0.03296 0.02511 2.04009 A70 2.33205 -0.00242 0.01911 -0.03969 -0.02062 2.31143 A71 2.02149 0.00322 -0.00344 0.03087 0.02739 2.04888 A72 1.92620 -0.00077 -0.01571 0.01018 -0.00558 1.92063 A73 2.09145 0.00953 0.01710 0.03822 0.05455 2.14600 A74 2.14951 -0.02230 -0.05177 -0.07065 -0.12318 2.02632 A75 2.03992 0.01288 0.03523 0.03648 0.07094 2.11086 A76 1.78899 0.00127 -0.00817 0.02196 0.01379 1.80278 A77 1.93934 0.00094 0.00276 0.00501 0.00755 1.94688 A78 1.96286 -0.00203 -0.00382 -0.00482 -0.00877 1.95409 A79 1.93871 -0.00152 -0.00452 -0.01677 -0.02149 1.91722 A80 1.85302 0.00298 0.00977 0.03105 0.04069 1.89371 A81 1.89916 -0.00213 -0.00851 -0.02491 -0.03371 1.86545 A82 1.86681 0.00193 0.00477 0.01177 0.01644 1.88325 A83 1.98596 -0.00246 -0.00390 -0.01683 -0.02085 1.96510 A84 1.95020 0.00325 0.00945 0.00577 0.01509 1.96529 A85 1.91341 -0.00238 -0.00894 0.00060 -0.00827 1.90514 A86 1.92025 -0.00307 -0.01113 -0.03145 -0.04285 1.87740 A87 1.82253 0.00573 0.01802 0.05150 0.06958 1.89211 A88 1.86328 -0.00088 -0.00325 -0.00583 -0.00901 1.85427 D1 -1.11862 0.00000 -0.00012 0.01368 0.01377 -1.10485 D2 1.00392 -0.00053 -0.00189 -0.00307 -0.00491 0.99902 D3 3.07482 -0.00101 -0.00442 -0.01107 -0.01547 3.05935 D4 0.98716 -0.00032 -0.00108 0.01179 0.01079 0.99795 D5 3.10970 -0.00086 -0.00285 -0.00496 -0.00789 3.10181 D6 -1.10258 -0.00133 -0.00537 -0.01296 -0.01845 -1.12104 D7 3.00621 0.00125 0.00465 0.02665 0.03146 3.03766 D8 -1.15444 0.00071 0.00288 0.00990 0.01278 -1.14166 D9 0.91647 0.00024 0.00035 0.00190 0.00221 0.91868 D10 0.77591 -0.00100 -0.00237 -0.00570 -0.00815 0.76775 D11 2.89386 -0.00179 -0.00704 -0.02316 -0.03041 2.86345 D12 -1.35286 -0.00122 -0.00428 -0.00751 -0.01197 -1.36483 D13 -1.30838 -0.00068 -0.00232 -0.01488 -0.01705 -1.32543 D14 0.80957 -0.00147 -0.00700 -0.03234 -0.03931 0.77026 D15 2.84604 -0.00090 -0.00424 -0.01669 -0.02087 2.82517 D16 2.94297 0.00040 0.00296 -0.00239 0.00050 2.94348 D17 -1.22226 -0.00039 -0.00171 -0.01985 -0.02175 -1.24402 D18 0.81420 0.00017 0.00104 -0.00419 -0.00331 0.81089 D19 0.80047 -0.00067 -0.00301 -0.01488 -0.01796 0.78251 D20 -1.32675 -0.00112 -0.00452 -0.02683 -0.03149 -1.35823 D21 2.92545 -0.00071 -0.00169 -0.01605 -0.01798 2.90747 D22 -1.31892 -0.00020 -0.00142 -0.00311 -0.00439 -1.32331 D23 2.83705 -0.00066 -0.00292 -0.01506 -0.01792 2.81913 D24 0.80606 -0.00024 -0.00009 -0.00429 -0.00442 0.80164 D25 2.90141 0.00051 0.00173 0.00782 0.00971 2.91112 D26 0.77420 0.00005 0.00023 -0.00413 -0.00382 0.77037 D27 -1.25679 0.00047 0.00306 0.00665 0.00968 -1.24711 D28 -0.15972 0.00024 0.00266 -0.01139 -0.00841 -0.16813 D29 3.02975 -0.00039 0.00105 -0.04769 -0.04753 2.98221 D30 1.97198 0.00090 0.00381 0.00423 0.00850 1.98049 D31 -1.12174 0.00027 0.00220 -0.03208 -0.03062 -1.15236 D32 -2.29359 -0.00172 -0.00705 -0.02447 -0.03099 -2.32459 D33 0.89587 -0.00235 -0.00867 -0.06078 -0.07012 0.82575 D34 -0.21430 0.00108 0.00185 0.03358 0.03562 -0.17868 D35 2.91039 0.00106 0.00290 0.04199 0.04505 2.95545 D36 2.87153 0.00234 0.00433 0.07842 0.08175 2.95328 D37 -0.28697 0.00232 0.00538 0.08682 0.09118 -0.19579 D38 2.65989 0.00300 0.00810 0.05989 0.06784 2.72772 D39 -1.43554 -0.00046 -0.00229 0.00853 0.00634 -1.42920 D40 0.62656 -0.00108 -0.00615 0.00524 -0.00094 0.62562 D41 -0.43217 0.00210 0.00618 0.02102 0.02709 -0.40508 D42 1.75558 -0.00135 -0.00421 -0.03034 -0.03440 1.72118 D43 -2.46550 -0.00197 -0.00807 -0.03364 -0.04168 -2.50718 D44 -0.09701 -0.00080 -0.00217 -0.02434 -0.02662 -0.12363 D45 -2.16623 -0.00084 -0.00259 -0.01395 -0.01678 -2.18302 D46 2.03396 -0.00112 -0.00386 -0.02549 -0.02945 2.00451 D47 3.05974 -0.00072 -0.00328 -0.03129 -0.03490 3.02484 D48 0.99052 -0.00075 -0.00370 -0.02090 -0.02506 0.96546 D49 -1.09247 -0.00104 -0.00497 -0.03244 -0.03773 -1.13020 D50 -0.28034 -0.00099 -0.01101 -0.02198 -0.03309 -0.31343 D51 2.99223 -0.00243 -0.01501 -0.06242 -0.07716 2.91507 D52 2.84503 -0.00098 -0.00990 -0.01374 -0.02392 2.82111 D53 -0.16559 -0.00242 -0.01390 -0.05418 -0.06798 -0.23357 D54 3.02947 0.00093 0.00091 0.00949 0.01060 3.04007 D55 -1.13831 0.00128 0.00229 0.01535 0.01781 -1.12050 D56 0.95197 0.00066 -0.00011 0.00518 0.00526 0.95722 D57 -1.11625 -0.00116 -0.00199 -0.01673 -0.01876 -1.13502 D58 0.99915 -0.00081 -0.00061 -0.01087 -0.01155 0.98760 D59 3.08943 -0.00143 -0.00301 -0.02104 -0.02411 3.06532 D60 0.97790 0.00003 0.00084 -0.00385 -0.00312 0.97478 D61 3.09330 0.00038 0.00223 0.00200 0.00409 3.09739 D62 -1.09960 -0.00024 -0.00018 -0.00816 -0.00847 -1.10807 D63 1.28591 -0.00155 -0.00389 -0.04353 -0.04739 1.23852 D64 -2.89699 -0.00188 -0.00525 -0.04916 -0.05436 -2.95135 D65 -0.81466 -0.00170 -0.00476 -0.04578 -0.05048 -0.86514 D66 -0.87609 0.00032 -0.00225 -0.02652 -0.02870 -0.90480 D67 1.22419 -0.00002 -0.00361 -0.03215 -0.03567 1.18851 D68 -2.97667 0.00016 -0.00311 -0.02876 -0.03179 -3.00846 D69 -2.98620 0.00008 0.00055 -0.02806 -0.02764 -3.01384 D70 -0.88591 -0.00026 -0.00080 -0.03369 -0.03461 -0.92052 D71 1.19642 -0.00007 -0.00031 -0.03031 -0.03073 1.16569 D72 -3.04683 -0.00116 -0.00640 -0.03274 -0.03955 -3.08639 D73 -0.02812 0.00022 -0.00171 0.01033 0.00864 -0.01948 D74 -0.03429 -0.00001 -0.00299 0.00526 0.00225 -0.03204 D75 2.98442 0.00138 0.00170 0.04833 0.05044 3.03487 D76 -0.10536 0.00060 0.00115 0.01583 0.01681 -0.08855 D77 2.98525 0.00115 0.00352 0.03395 0.03721 3.02245 D78 -3.12630 -0.00101 -0.00420 -0.02787 -0.03180 3.12508 D79 -0.03569 -0.00047 -0.00183 -0.00974 -0.01140 -0.04710 D80 -2.72624 -0.00116 -0.00259 -0.02362 -0.02624 -2.75248 D81 -0.69489 0.00234 0.00959 0.02298 0.03248 -0.66241 D82 1.45091 -0.00114 -0.00324 -0.02270 -0.02589 1.42501 D83 0.46762 -0.00170 -0.00541 -0.04166 -0.04705 0.42057 D84 2.49897 0.00180 0.00676 0.00494 0.01166 2.51063 D85 -1.63842 -0.00168 -0.00607 -0.04075 -0.04671 -1.68513 D86 -2.91982 -0.00346 -0.01264 -0.10091 -0.11353 -3.03335 D87 0.12789 -0.00235 -0.00877 -0.07140 -0.08038 0.04751 D88 0.17060 -0.00303 -0.01058 -0.08306 -0.09343 0.07717 D89 -3.06487 -0.00192 -0.00671 -0.05355 -0.06028 -3.12516 D90 3.11790 -0.00014 -0.00047 -0.00343 -0.00375 3.11416 D91 -0.02363 0.00007 -0.00135 0.00530 0.00404 -0.01959 D92 0.06904 -0.00109 -0.00365 -0.03201 -0.03575 0.03329 D93 -3.07249 -0.00088 -0.00453 -0.02328 -0.02796 -3.10045 D94 -3.01247 -0.00319 -0.01220 -0.08631 -0.09847 -3.11094 D95 0.18892 -0.00316 -0.00821 -0.09347 -0.10166 0.08726 D96 0.12907 -0.00340 -0.01134 -0.09488 -0.10625 0.02282 D97 -2.95273 -0.00337 -0.00736 -0.10204 -0.10944 -3.06217 D98 0.39188 -0.00046 0.00833 -0.03041 -0.02186 0.37002 D99 -2.80195 0.00032 0.01095 -0.00796 0.00279 -2.79916 D100 -2.80930 -0.00042 0.00432 -0.02260 -0.01808 -2.82739 D101 0.28005 0.00036 0.00693 -0.00016 0.00656 0.28662 D102 0.16478 -0.00040 0.00905 -0.03090 -0.02205 0.14272 D103 -3.07640 0.00002 0.00727 -0.00997 -0.00277 -3.07917 D104 -2.92369 -0.00114 0.00623 -0.05323 -0.04693 -2.97062 D105 0.11831 -0.00072 0.00445 -0.03230 -0.02764 0.09067 D106 0.85090 -0.00200 -0.00836 -0.02056 -0.02912 0.82179 D107 2.92547 0.00107 0.00340 0.01915 0.02230 2.94777 D108 -1.26600 0.00110 0.00372 0.01922 0.02260 -1.24340 D109 -2.33425 -0.00166 -0.00559 -0.00433 -0.00959 -2.34384 D110 -0.25968 0.00142 0.00617 0.03538 0.04183 -0.21786 D111 1.83203 0.00145 0.00649 0.03544 0.04213 1.87416 D112 3.09850 0.00124 0.00683 0.03163 0.03832 3.13682 D113 0.03228 -0.00113 -0.00358 -0.03589 -0.03948 -0.00720 D114 0.05251 0.00065 0.00813 0.01047 0.01860 0.07111 D115 -3.01371 -0.00171 -0.00229 -0.05705 -0.05920 -3.07291 D116 2.91815 0.00404 0.01651 0.12252 0.13917 3.05732 D117 -0.15014 0.00181 0.00702 0.05661 0.06349 -0.08665 Item Value Threshold Converged? Maximum Force 0.035215 0.000450 NO RMS Force 0.005405 0.000300 NO Maximum Displacement 1.013325 0.001800 NO RMS Displacement 0.241094 0.001200 NO Predicted change in Energy=-1.532004D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010916 -0.245537 -0.050060 2 6 0 0.078541 -0.385486 1.468614 3 6 0 1.549055 -0.297510 1.881714 4 6 0 2.311772 0.819934 1.200703 5 6 0 1.800548 1.549743 0.164478 6 6 0 0.481467 1.130795 -0.548713 7 6 0 0.720945 0.990792 -2.071590 8 1 0 0.977294 1.935149 -2.555259 9 1 0 1.522489 0.278018 -2.281253 10 1 0 -0.190404 0.621547 -2.550460 11 6 0 -0.618196 2.198581 -0.310604 12 1 0 -0.736160 2.429439 0.749739 13 1 0 -0.381539 3.134668 -0.820943 14 1 0 -1.584317 1.852938 -0.691072 15 6 0 2.423516 2.761191 -0.347919 16 6 0 3.359262 3.570146 0.242662 17 6 0 3.883265 4.796909 -0.309227 18 6 0 3.483919 5.227652 -1.703621 19 1 0 4.212059 5.914051 -2.134426 20 1 0 3.411296 4.365487 -2.367552 21 1 0 2.510848 5.727799 -1.712792 22 6 0 4.716183 5.572186 0.472768 23 6 0 5.235375 6.867201 0.162898 24 6 0 6.036000 7.577917 1.021793 25 6 0 6.594110 8.900232 0.846567 26 6 0 6.178971 9.910605 0.015018 27 6 0 4.998309 10.069669 -0.828161 28 8 0 4.794844 11.072036 -1.513567 29 8 0 4.110803 9.029116 -0.823213 30 1 0 3.374323 9.359702 -1.371922 31 1 0 6.774903 10.811521 -0.008490 32 6 0 7.786483 9.194910 1.746003 33 1 0 8.509808 8.376126 1.734560 34 1 0 8.298459 10.112874 1.456615 35 1 0 7.451740 9.308609 2.781118 36 1 0 6.336876 7.071127 1.939457 37 1 0 4.979850 7.313065 -0.791899 38 1 0 4.962649 5.175678 1.456577 39 1 0 3.709936 3.328985 1.241934 40 1 0 2.037580 3.109581 -1.299951 41 6 0 3.692053 1.036303 1.772465 42 1 0 4.368893 1.514635 1.063665 43 1 0 3.680090 1.647618 2.682861 44 1 0 4.118314 0.068609 2.058770 45 1 0 2.052921 -1.253199 1.676073 46 1 0 1.645179 -0.154824 2.965925 47 1 0 -0.494516 0.408758 1.954893 48 1 0 -0.351531 -1.332825 1.802715 49 1 0 0.607135 -1.031692 -0.501414 50 1 0 -1.028230 -0.404346 -0.418733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527730 0.000000 3 C 2.483538 1.529968 0.000000 4 C 2.845086 2.551888 1.514659 0.000000 5 C 2.559387 2.900205 2.534658 1.366651 0.000000 6 C 1.544469 2.555595 3.014428 2.550904 1.556964 7 C 2.480063 3.852255 4.239587 3.642503 2.545186 8 H 3.465252 4.731242 4.999840 4.139056 2.867621 9 H 2.757474 4.072680 4.202646 3.611185 2.770596 10 H 2.652555 4.152035 4.849180 4.513476 3.492324 11 C 2.531874 3.213792 3.966574 3.573434 2.548925 12 H 2.884640 3.017336 3.733607 3.476171 2.747960 13 H 3.486747 4.224361 4.776128 4.086438 2.871332 14 H 2.700015 3.527022 4.589300 4.452575 3.504455 15 C 3.880154 4.324381 3.884791 2.485799 1.455419 16 C 5.099336 5.283286 4.574069 3.094956 2.552985 17 C 6.376368 6.670372 6.016799 4.534955 3.886668 18 C 6.701039 7.291569 6.864819 5.407125 4.455394 19 H 7.753619 8.351768 7.861581 6.378418 5.490676 20 H 6.192240 6.956663 6.577822 5.149014 4.115106 21 H 6.693632 7.308195 7.081658 5.710975 4.635172 22 C 7.514300 7.615332 6.816829 5.375405 4.977551 23 C 8.840812 8.994404 8.238712 6.796613 6.330355 24 C 9.945878 9.955237 9.104641 7.718304 7.417069 25 C 11.317040 11.360640 10.541469 9.151779 8.801884 26 C 11.893954 12.055607 11.363375 9.949944 9.439117 27 C 11.493530 11.780897 11.256961 9.843341 9.154241 28 O 12.382432 12.744085 12.301612 10.892130 10.122040 29 O 10.178679 10.495062 10.043163 8.644271 7.890109 30 H 10.269750 10.672371 10.352753 8.981929 8.113738 31 H 12.973341 13.129968 12.421470 11.009700 10.514497 32 C 12.375270 12.299321 11.359135 10.020481 9.837744 33 H 12.252374 12.162353 11.122307 9.787579 9.699424 34 H 13.364597 13.333520 12.414156 11.057335 10.826803 35 H 12.449438 12.249988 11.310532 10.048611 9.949008 36 H 9.888691 9.746257 8.787683 7.471589 7.363049 37 H 9.087933 9.402150 8.765809 7.297250 6.651202 38 H 7.509719 7.401432 6.464453 5.105402 4.981546 39 H 5.318947 5.199587 4.269683 2.872612 2.823540 40 H 4.124970 4.870141 4.687208 3.401608 2.152633 41 C 4.321654 3.895032 2.526545 1.509604 2.535160 42 H 4.849878 4.709730 3.450299 2.175577 2.721427 43 H 4.967536 4.310343 2.994440 2.180400 3.143964 44 H 4.647192 4.107828 2.601247 2.136437 3.339781 45 H 2.873037 2.166596 1.099777 2.142629 3.194542 46 H 3.441953 2.179334 1.097776 2.123795 3.282955 47 H 2.163748 1.093474 2.163412 2.934812 3.126461 48 H 2.175084 1.092721 2.165721 3.477064 3.952780 49 H 1.097155 2.139627 2.665621 3.038339 2.920865 50 H 1.093649 2.188007 3.456279 3.908586 3.487203 6 7 8 9 10 6 C 0.000000 7 C 1.547936 0.000000 8 H 2.217894 1.091541 0.000000 9 H 2.193775 1.092921 1.765899 0.000000 10 H 2.172034 1.093716 1.757581 1.767622 0.000000 11 C 1.551168 2.520541 2.766489 3.486338 2.772543 12 H 2.203422 3.486080 3.755430 4.349370 3.802319 13 H 2.198726 2.715842 2.508610 3.730721 3.056720 14 H 2.192993 2.821943 3.169196 3.829006 2.629950 15 C 2.543633 3.000684 2.765186 3.273497 4.032597 16 C 3.854662 4.355405 4.021859 4.536738 5.394061 17 C 5.006993 5.252878 4.656071 5.466492 6.249124 18 C 5.208912 5.071529 4.224811 5.355347 5.952645 19 H 6.269876 6.035752 5.145139 6.246616 6.896764 20 H 4.728140 4.325985 3.444727 4.503603 5.198344 21 H 5.158093 5.076586 4.176809 5.567775 5.837145 22 C 6.221109 6.589754 6.031274 6.768495 7.597586 23 C 7.484143 7.739845 7.060083 7.948379 8.706870 24 C 8.653595 9.011606 8.380133 9.196218 9.996008 25 C 9.983756 10.274676 9.572535 10.480800 11.229695 26 C 10.481623 10.663351 9.862639 10.942688 11.551502 27 C 10.019153 10.112762 9.236982 10.491388 10.915862 28 O 10.879542 10.887586 9.956982 11.305241 11.624997 29 O 8.696603 8.812731 7.946271 9.241589 9.600571 30 H 8.761347 8.807304 7.891135 9.313063 9.510603 31 H 11.559223 11.719791 10.903590 11.987827 12.602090 32 C 11.120204 11.480566 10.842971 11.617546 12.473687 33 H 11.052711 11.388430 10.799421 11.424917 12.417269 34 H 12.074952 12.372523 11.686307 12.514385 13.349259 35 H 11.249406 11.748977 11.169748 11.930431 12.739432 36 H 8.704272 9.197698 8.677894 9.334829 10.215763 37 H 7.649514 7.729620 6.931946 7.978935 8.637157 38 H 6.361074 6.924831 6.517584 7.056426 7.959297 39 H 4.296682 5.037922 4.881474 5.148415 6.076605 40 H 2.627059 2.611173 2.019726 3.040727 3.566230 41 C 3.962911 4.858633 5.187199 4.659897 5.825219 42 H 4.226012 4.838570 4.977588 4.562862 5.886144 43 H 4.576174 5.638507 5.901328 5.583321 6.589475 44 H 4.599333 5.427008 5.885511 5.061419 6.333703 45 H 3.619747 4.566687 5.406173 4.276262 5.139140 46 H 3.919148 5.248162 5.941172 5.266429 5.865374 47 H 2.782431 4.246019 4.983730 4.693648 4.520615 48 H 3.506070 4.643236 5.606904 4.773423 4.774480 49 H 2.166651 2.562976 3.627319 2.391869 2.750974 50 H 2.157020 2.781719 3.749681 3.231218 2.509715 11 12 13 14 15 11 C 0.000000 12 H 1.091575 0.000000 13 H 1.092113 1.757881 0.000000 14 H 1.094356 1.768519 1.762491 0.000000 15 C 3.093531 3.361319 2.869072 4.123761 0.000000 16 C 4.243521 4.281451 3.913374 5.315980 1.370699 17 C 5.197544 5.297680 4.605807 6.221513 2.505297 18 C 5.286125 5.626547 4.483466 6.172598 3.007625 19 H 6.361007 6.704163 5.527327 7.223149 4.041165 20 H 5.016306 5.537795 4.276975 5.837777 2.761954 21 H 4.920613 5.242738 3.985678 5.729646 3.266691 22 C 6.360069 6.299334 5.796719 7.408348 3.719077 23 C 7.502301 7.463066 6.815385 8.507662 5.002680 24 C 8.659727 8.511345 8.020159 9.683931 6.174706 25 C 9.913049 9.778211 9.202283 10.904832 7.517212 26 C 10.285078 10.214044 9.468497 11.211298 8.083890 27 C 9.683337 9.682304 8.777075 10.529217 7.763635 28 O 10.463571 10.507570 9.501393 11.241083 8.720783 29 O 8.323605 8.338043 7.411184 9.162389 6.508434 30 H 8.267300 8.332230 7.291167 9.022370 6.744847 31 H 11.354819 11.280526 10.526576 12.271866 9.157379 32 C 11.127303 10.927011 10.489629 12.151369 8.633577 33 H 11.210050 11.037250 10.632946 12.260793 8.538569 34 H 12.052628 11.881044 11.367717 13.057885 9.582199 35 H 11.190849 10.885366 10.604369 12.218570 8.828510 36 H 8.785073 8.543333 8.261514 9.843499 6.254760 37 H 7.597876 7.674583 6.797377 8.538820 5.239420 38 H 6.567486 6.365365 6.157367 7.649560 3.941211 39 H 4.735073 4.562808 4.586218 5.826178 2.122475 40 H 2.976890 3.515317 2.466215 3.881755 1.084752 41 C 4.926288 4.753511 5.265269 5.880135 3.013379 42 H 5.217993 5.195862 5.361237 6.215646 2.707575 43 H 5.266845 4.883797 5.566398 6.256162 3.464773 44 H 5.708349 5.554547 6.159720 6.577649 3.989297 45 H 4.795470 4.711569 5.604914 5.336756 4.511010 46 H 4.625691 4.154596 5.410056 5.275829 4.482244 47 H 2.889851 2.365151 3.892122 3.205379 4.399068 48 H 4.124083 3.925726 5.181021 4.229400 5.393244 49 H 3.460132 3.917812 4.293965 3.627606 4.208178 50 H 2.637243 3.079118 3.620028 2.340669 4.684036 16 17 18 19 20 16 C 0.000000 17 C 1.443644 0.000000 18 C 2.559468 1.513060 0.000000 19 H 3.445533 2.165055 1.089461 0.000000 20 H 2.729192 2.155361 1.090599 1.758868 0.000000 21 H 3.032998 2.172575 1.094121 1.762550 1.759378 22 C 2.429474 1.380696 2.524647 2.677401 3.350562 23 C 3.794303 2.517382 3.039673 2.689492 3.998626 24 C 4.882028 3.760304 4.411886 4.007110 5.356905 25 C 6.264085 5.051910 5.446521 4.845387 6.405059 26 C 6.942910 5.614738 5.669839 4.945837 6.639653 27 C 6.787998 5.414296 5.148294 4.426475 6.117681 28 O 7.837320 6.454349 5.992618 5.227802 6.900818 29 O 5.612597 4.269371 3.952117 3.381296 4.962230 30 H 6.010496 4.712475 4.146791 3.627082 5.092625 31 H 8.010442 6.680387 6.699525 5.922245 7.643976 32 C 7.314252 6.229084 6.793459 6.212751 7.706291 33 H 7.200786 6.196189 6.855183 6.285023 7.675114 34 H 8.287137 7.132434 7.551972 6.871998 8.458195 35 H 7.491467 6.529906 7.246426 6.795670 8.201734 36 H 4.899200 4.030986 4.980941 4.738164 5.867693 37 H 4.207857 2.786846 2.723599 2.085455 3.692053 38 H 2.573358 2.103948 3.489440 3.742176 4.205599 39 H 1.086129 2.142649 3.511739 4.281881 3.767215 40 H 2.082935 2.689826 2.596357 3.645512 2.145733 41 C 2.978492 4.302577 5.449211 6.271095 5.319966 42 H 2.432802 3.590820 4.714609 5.441254 4.562630 43 H 3.123078 4.348782 5.665363 6.456911 5.741579 44 H 4.016861 5.293343 6.416678 7.194503 6.209296 45 H 5.198640 6.625359 7.447920 8.399479 7.054482 46 H 4.922362 6.344707 7.359121 8.332688 7.210988 47 H 5.270457 6.599021 7.241161 8.317610 7.042344 48 H 6.343728 7.743865 8.369285 9.425744 8.001297 49 H 5.413388 6.688988 6.992894 7.994094 6.362022 50 H 5.956855 7.154567 7.330063 8.386082 6.801367 21 22 23 24 25 21 H 0.000000 22 C 3.108761 0.000000 23 C 3.498500 1.429212 0.000000 24 C 4.829864 2.462987 1.372523 0.000000 25 C 5.769548 3.839561 2.539051 1.445928 0.000000 26 C 5.825488 4.601214 3.189757 2.544695 1.372833 27 C 5.081522 4.690348 3.360683 3.272302 2.592080 28 O 5.815255 5.848082 4.548102 4.491925 3.677544 29 O 3.774904 3.741179 2.628869 3.035854 2.995262 30 H 3.748666 4.421397 3.468681 3.998644 3.936984 31 H 6.850623 5.649829 4.237591 3.473278 2.101627 32 C 7.198364 4.916503 3.799026 2.490650 1.522357 33 H 7.408468 4.883216 3.933051 2.695348 2.175572 34 H 7.922781 5.866729 4.646566 3.425463 2.178867 35 H 7.578248 5.174226 4.210442 2.845143 2.155177 36 H 5.457284 2.650405 2.100250 1.090628 2.146207 37 H 3.075237 2.167848 1.084308 2.115438 2.794550 38 H 4.044882 1.088964 2.146913 2.666809 4.111700 39 H 3.990305 2.576062 4.001282 4.848964 6.285982 40 H 2.692487 4.047452 5.146410 6.429921 7.674709 41 C 5.962584 4.828280 6.242750 6.989300 8.433304 42 H 5.376969 4.115032 5.496557 6.288433 7.716590 43 H 6.110383 4.621713 6.001098 6.593778 8.028942 44 H 6.988209 5.758663 7.145839 7.819370 9.251841 45 H 7.773573 7.424741 8.852040 9.709872 11.153593 46 H 7.566045 6.960282 8.369905 9.102430 10.534592 47 H 7.125751 7.483920 8.817845 9.742441 11.116751 48 H 8.390735 8.667737 10.056986 10.991439 12.404500 49 H 7.126169 7.838654 9.179021 10.291652 11.674932 50 H 7.197421 8.337385 9.614908 10.756160 12.094471 26 27 28 29 30 26 C 0.000000 27 C 1.459525 0.000000 28 O 2.366707 1.231227 0.000000 29 O 2.399369 1.367641 2.262305 0.000000 30 H 3.176971 1.853931 2.229357 0.976100 0.000000 31 H 1.080434 2.092484 2.500752 3.307291 3.940897 32 C 2.468324 3.894282 4.806069 4.487648 5.405161 33 H 3.277843 4.665431 5.623097 5.130287 6.082011 34 H 2.571254 4.014107 4.692259 4.889644 5.728439 35 H 3.103812 4.430059 5.349120 4.922517 5.820282 36 H 3.433808 4.294499 5.505316 4.052341 4.997952 37 H 2.972578 2.756904 3.832087 1.923813 2.665120 38 H 5.096770 5.401152 6.604313 4.557638 5.294265 39 H 7.135767 7.168125 8.290033 6.075938 6.581370 40 H 8.070576 7.578346 8.429046 6.290185 6.391875 41 C 9.382250 9.490588 10.617443 8.414152 8.903207 42 H 8.652650 8.784291 9.907950 7.752054 8.274438 43 H 9.035416 9.219323 10.376528 8.183189 8.718429 44 H 10.260999 10.446528 11.588558 9.412575 9.932148 45 H 12.017234 11.964691 13.023185 10.779949 11.120703 46 H 11.426984 11.409593 12.491141 10.236289 10.598729 47 H 11.772155 11.456427 12.398106 10.160581 10.303155 48 H 13.124711 12.866980 13.833419 11.583512 11.759696 49 H 12.290074 11.942754 12.847629 10.658287 10.788706 50 H 12.590874 12.090980 12.915657 10.750045 10.753031 31 32 33 34 35 31 H 0.000000 32 C 2.591326 0.000000 33 H 3.461108 1.092583 0.000000 34 H 2.226177 1.090195 1.771501 0.000000 35 H 3.240180 1.093820 1.756223 1.765810 0.000000 36 H 4.239919 2.578612 2.542959 3.651462 2.637734 37 H 4.009381 4.226047 4.469194 4.889572 4.781097 38 H 6.098640 4.920572 4.785654 5.958484 5.003109 39 H 8.182049 7.161103 6.982484 8.192788 7.219840 40 H 9.134001 8.908364 8.878879 9.789963 9.186740 41 C 10.403397 9.128413 8.779819 10.183462 9.142411 42 H 9.662841 8.433986 8.042222 9.461798 8.555678 43 H 10.039839 8.643019 8.336563 9.720781 8.539660 44 H 11.257939 9.840866 9.402402 10.896030 9.849422 45 H 13.064928 11.918121 11.593909 12.970834 11.913025 46 H 12.466833 11.252615 11.018916 12.327602 11.104362 47 H 12.841994 12.075390 12.025197 13.104754 11.959640 48 H 14.196890 13.306528 13.145027 14.350824 13.232099 49 H 13.362111 12.695562 12.488349 13.681801 12.827527 50 H 13.669413 13.211016 13.141824 14.181537 13.284970 36 37 38 39 40 36 H 0.000000 37 H 3.059470 0.000000 38 H 2.390481 3.102316 0.000000 39 H 4.625038 4.649952 2.241793 0.000000 40 H 6.683678 5.156001 4.519207 3.050589 0.000000 41 C 6.591060 6.901604 4.341501 2.353333 4.059003 42 H 5.959410 6.118674 3.729633 1.938522 3.683144 43 H 6.084867 6.772047 3.949170 2.214533 4.549502 44 H 7.346530 7.832669 5.211304 3.385859 4.985777 45 H 9.365684 9.382893 7.060110 4.891890 5.281174 46 H 8.676406 9.000591 6.457398 4.401396 5.385908 47 H 9.542291 9.229464 7.263092 5.168506 4.929499 48 H 10.741504 10.483657 8.409574 6.208258 5.921939 49 H 10.219758 9.425497 7.831709 5.628689 4.453535 50 H 10.755861 9.787478 8.399053 6.256660 4.745884 41 42 43 44 45 41 C 0.000000 42 H 1.090556 0.000000 43 H 1.096662 1.764633 0.000000 44 H 1.095491 1.773137 1.753510 0.000000 45 H 2.817421 3.660557 3.475059 2.481831 0.000000 46 H 2.651947 3.718105 2.733091 2.643719 1.742527 47 H 4.237269 5.066557 4.414980 4.626521 3.054386 48 H 4.686604 5.562071 5.090350 4.691386 2.409101 49 H 4.354750 4.804589 5.173138 4.482587 2.623130 50 H 5.399805 5.916834 5.999893 5.731372 3.821289 46 47 48 49 50 46 H 0.000000 47 H 2.432715 0.000000 48 H 2.593761 1.754056 0.000000 49 H 3.724093 3.053191 2.513709 0.000000 50 H 4.320333 2.565168 2.500965 1.753516 0.000000 Stoichiometry C20H28O2 Framework group C1[X(C20H28O2)] Deg. of freedom 144 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 -5.802497 -0.596491 -0.146856 2 6 0 -5.928491 0.607395 -1.078919 3 6 0 -5.142594 1.774698 -0.478443 4 6 0 -3.773657 1.389064 0.042606 5 6 0 -3.356715 0.092778 0.158955 6 6 0 -4.346800 -1.095909 -0.016810 7 6 0 -4.302759 -2.014047 1.228656 8 1 0 -3.339496 -2.509279 1.364051 9 1 0 -4.522768 -1.453166 2.140515 10 1 0 -5.056701 -2.799929 1.127780 11 6 0 -3.965133 -1.929931 -1.267753 12 1 0 -3.855738 -1.303239 -2.154786 13 1 0 -3.017898 -2.453930 -1.123244 14 1 0 -4.728556 -2.685006 -1.479087 15 6 0 -1.979951 -0.284958 0.441941 16 6 0 -0.834825 0.457735 0.315816 17 6 0 0.507903 -0.013795 0.558399 18 6 0 0.730838 -1.407898 1.102575 19 1 0 1.699663 -1.495921 1.593038 20 1 0 -0.034258 -1.662039 1.837046 21 1 0 0.688439 -2.165000 0.313842 22 6 0 1.567133 0.816305 0.249712 23 6 0 2.959238 0.496337 0.297758 24 6 0 3.943971 1.383208 -0.059426 25 6 0 5.374691 1.176244 -0.089661 26 6 0 6.076561 -0.001546 -0.159363 27 6 0 5.661718 -1.383758 -0.377552 28 8 0 6.455976 -2.323895 -0.412419 29 8 0 4.319828 -1.590364 -0.542139 30 1 0 4.263163 -2.542428 -0.749827 31 1 0 7.154254 0.058423 -0.111206 32 6 0 6.188457 2.462752 -0.073672 33 1 0 5.831466 3.153881 0.693554 34 1 0 7.248170 2.272766 0.097902 35 1 0 6.090176 2.976332 -1.034411 36 1 0 3.621574 2.394592 -0.309689 37 1 0 3.252059 -0.495176 0.624688 38 1 0 1.311904 1.807780 -0.121339 39 1 0 -0.904132 1.474635 -0.059400 40 1 0 -1.836129 -1.322909 0.722408 41 6 0 -2.925358 2.576250 0.429749 42 1 0 -2.154033 2.320652 1.157100 43 1 0 -2.427974 3.037764 -0.431810 44 1 0 -3.567337 3.350514 0.863890 45 1 0 -5.720410 2.234384 0.336620 46 1 0 -5.005529 2.576933 -1.215155 47 1 0 -5.534086 0.360989 -2.068572 48 1 0 -6.974954 0.889051 -1.219004 49 1 0 -6.168864 -0.299861 0.843869 50 1 0 -6.428818 -1.433322 -0.468575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6247590 0.0860663 0.0786093 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 386 symmetry adapted basis functions of A symmetry. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1687.5957927328 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 386 RedAO= T EigKep= 1.04D-03 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Initial guess from the checkpoint file: "/scratch/webmo-13362/379053/Gau-2543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999516 -0.031024 -0.001756 0.001455 Ang= -3.57 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -929.388874760 A.U. after 14 cycles NFock= 14 Conv=0.71D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002585101 0.000243967 0.002323248 2 6 0.002375320 0.001182458 -0.001761500 3 6 0.000285277 0.001487883 -0.003030279 4 6 -0.000346664 0.002234299 -0.002675920 5 6 -0.003819506 -0.004991610 0.003767978 6 6 0.002056928 0.003163475 0.000942870 7 6 -0.001059869 0.000069670 0.001587597 8 1 -0.000076100 0.001619292 -0.000815037 9 1 0.001523238 -0.001335306 -0.000010317 10 1 -0.001792458 -0.000777637 -0.001217803 11 6 0.002407453 -0.001471555 -0.000526994 12 1 -0.000437049 -0.000249933 0.002394649 13 1 0.001303345 0.002320046 -0.000541553 14 1 -0.001215924 -0.000753043 -0.001427460 15 6 0.007473532 0.008407200 0.000733320 16 6 -0.007305346 -0.003929913 0.000260974 17 6 0.005068183 0.009451002 0.000299203 18 6 0.001688752 -0.001268296 0.002013422 19 1 0.000505060 0.001101258 -0.000982436 20 1 0.000112845 -0.001602016 -0.002156877 21 1 -0.002682918 0.000557663 0.000689153 22 6 -0.004889986 -0.007349265 -0.001155065 23 6 0.009660876 -0.000485845 0.001068007 24 6 -0.007524950 -0.009034759 -0.003272027 25 6 0.000490202 0.006522670 -0.004716157 26 6 0.001241026 -0.004454122 0.004433801 27 6 0.003380969 0.009503308 -0.009280127 28 8 -0.000388542 -0.013771862 0.010263440 29 8 -0.009114592 0.017499905 -0.005256610 30 1 -0.001423407 -0.001152213 -0.000851155 31 1 0.002229349 0.002812384 0.000417314 32 6 -0.002691114 -0.000825043 -0.003500854 33 1 0.001436825 -0.001904872 -0.000580506 34 1 0.000511762 0.001764306 -0.000401040 35 1 -0.000932600 0.000059588 0.002988426 36 1 -0.000394219 0.000868810 0.001265548 37 1 0.003120880 -0.006576736 0.004942347 38 1 0.000518576 0.000183096 0.001742116 39 1 -0.000968344 0.004170630 -0.002264384 40 1 0.000467267 -0.000846538 -0.001394219 41 6 -0.001057898 -0.004883561 -0.000200153 42 1 0.001177231 -0.003117359 -0.000125740 43 1 -0.000514139 0.001323475 0.002018954 44 1 0.000860118 -0.001560565 0.001155689 45 1 0.000852516 -0.001767157 -0.000530360 46 1 -0.000661519 -0.000257485 0.001946540 47 1 -0.001370805 0.001870824 0.001288944 48 1 -0.000991487 -0.002219480 0.000482458 49 1 0.000898277 -0.001138758 -0.001013887 50 1 -0.002571471 -0.000692280 0.000662462 ------------------------------------------------------------------- Cartesian Forces: Max 0.017499905 RMS 0.003713359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.050127420 RMS 0.006891962 Search for a local minimum. Step number 3 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -1.02D-02 DEPred=-1.53D-02 R= 6.63D-01 TightC=F SS= 1.41D+00 RLast= 5.66D-01 DXNew= 8.4853D-01 1.6971D+00 Trust test= 6.63D-01 RLast= 5.66D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00378 0.00396 0.00538 Eigenvalues --- 0.00544 0.00661 0.00985 0.01289 0.01655 Eigenvalues --- 0.01774 0.01896 0.02114 0.02475 0.02549 Eigenvalues --- 0.02594 0.02674 0.02738 0.02741 0.02749 Eigenvalues --- 0.02781 0.02790 0.02793 0.02814 0.02823 Eigenvalues --- 0.02833 0.02843 0.02861 0.02929 0.03089 Eigenvalues --- 0.03429 0.04204 0.04723 0.04873 0.05109 Eigenvalues --- 0.05186 0.05208 0.05324 0.05418 0.05566 Eigenvalues --- 0.05814 0.06595 0.06773 0.06820 0.06958 Eigenvalues --- 0.06996 0.07146 0.07227 0.07721 0.07841 Eigenvalues --- 0.08304 0.09647 0.09904 0.12096 0.13297 Eigenvalues --- 0.13991 0.15979 0.15985 0.15988 0.15989 Eigenvalues --- 0.15992 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16009 0.16061 0.16086 0.18816 0.20179 Eigenvalues --- 0.22004 0.22006 0.22008 0.22093 0.22819 Eigenvalues --- 0.23361 0.23908 0.24993 0.24993 0.24996 Eigenvalues --- 0.24999 0.25000 0.25483 0.26819 0.27779 Eigenvalues --- 0.27803 0.27887 0.28546 0.29299 0.29528 Eigenvalues --- 0.30337 0.30433 0.30663 0.30929 0.31809 Eigenvalues --- 0.31886 0.31927 0.31999 0.32046 0.32071 Eigenvalues --- 0.32108 0.32115 0.32125 0.32131 0.32176 Eigenvalues --- 0.32210 0.32225 0.32234 0.32255 0.32290 Eigenvalues --- 0.32337 0.32374 0.32400 0.32483 0.33111 Eigenvalues --- 0.33283 0.33369 0.34027 0.34157 0.34575 Eigenvalues --- 0.41459 0.50821 0.52872 0.53180 0.53305 Eigenvalues --- 0.54814 0.55036 0.55453 0.55865 0.55909 Eigenvalues --- 0.57029 0.61931 0.65776 1.04261 RFO step: Lambda=-2.27972457D-02 EMin= 2.29508501D-03 Quartic linear search produced a step of -0.26798. Iteration 1 RMS(Cart)= 0.18509055 RMS(Int)= 0.00969910 Iteration 2 RMS(Cart)= 0.05972059 RMS(Int)= 0.00077686 Iteration 3 RMS(Cart)= 0.00194871 RMS(Int)= 0.00011292 Iteration 4 RMS(Cart)= 0.00000268 RMS(Int)= 0.00011292 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011292 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88699 -0.00216 -0.00081 -0.00318 -0.00393 2.88306 R2 2.91862 0.00047 0.00002 0.00109 0.00110 2.91972 R3 2.07332 0.00174 0.00499 -0.01134 -0.00635 2.06697 R4 2.06670 0.00227 0.00564 -0.01243 -0.00679 2.05991 R5 2.89122 -0.00302 -0.00099 -0.00219 -0.00321 2.88801 R6 2.06637 0.00265 0.00575 -0.01182 -0.00607 2.06029 R7 2.06494 0.00246 0.00676 -0.01523 -0.00847 2.05647 R8 2.86229 -0.00042 0.00042 -0.00157 -0.00116 2.86113 R9 2.07828 0.00203 0.00387 -0.00748 -0.00361 2.07467 R10 2.07450 0.00183 0.00485 -0.01101 -0.00616 2.06834 R11 2.58260 0.00550 0.00062 -0.00067 -0.00006 2.58254 R12 2.85274 0.00032 0.00234 -0.00685 -0.00451 2.84823 R13 2.94223 -0.00177 -0.00296 0.00302 0.00005 2.94229 R14 2.75034 0.00954 -0.02428 0.07993 0.05565 2.80599 R15 2.92517 0.00027 -0.00016 0.00151 0.00135 2.92653 R16 2.93128 -0.00158 -0.00114 0.00007 -0.00107 2.93021 R17 2.06271 0.00175 0.00573 -0.01386 -0.00814 2.05458 R18 2.06532 0.00199 0.00553 -0.01257 -0.00705 2.05828 R19 2.06682 0.00229 0.00508 -0.01044 -0.00536 2.06146 R20 2.06278 0.00232 0.00597 -0.01324 -0.00727 2.05551 R21 2.06379 0.00253 0.00601 -0.01286 -0.00685 2.05694 R22 2.06803 0.00181 0.00515 -0.01172 -0.00657 2.06146 R23 2.59025 -0.00616 -0.00214 -0.00701 -0.00915 2.58110 R24 2.04988 0.00079 0.00333 -0.00865 -0.00532 2.04457 R25 2.72809 0.00235 -0.02161 0.06406 0.04245 2.77054 R26 2.05249 -0.00332 0.00149 -0.00874 -0.00724 2.04524 R27 2.85927 0.00016 0.00195 -0.00666 -0.00471 2.85456 R28 2.60914 -0.00749 -0.00231 -0.00955 -0.01185 2.59728 R29 2.05878 0.00142 0.00551 -0.01318 -0.00767 2.05111 R30 2.06093 0.00257 0.00629 -0.01347 -0.00718 2.05376 R31 2.06759 0.00263 0.00475 -0.00866 -0.00390 2.06369 R32 2.70082 0.00113 -0.01942 0.05627 0.03685 2.73767 R33 2.05784 0.00163 0.00423 -0.00940 -0.00517 2.05267 R34 2.59369 -0.00890 -0.00446 -0.00242 -0.00688 2.58682 R35 2.04905 -0.00779 0.00063 -0.01361 -0.01298 2.03606 R36 2.73241 0.01343 -0.02236 0.07843 0.05607 2.78848 R37 2.06099 0.00055 0.00391 -0.01129 -0.00738 2.05361 R38 2.59428 0.00907 -0.00041 0.00410 0.00369 2.59797 R39 2.87684 -0.00237 0.00251 -0.01364 -0.01113 2.86571 R40 2.75810 0.01037 -0.02263 0.07656 0.05393 2.81204 R41 2.04172 0.00357 0.00545 -0.00880 -0.00335 2.03838 R42 2.32668 -0.01686 -0.00098 -0.01352 -0.01450 2.31218 R43 2.58447 -0.00562 -0.00345 0.00126 -0.00219 2.58228 R44 1.84456 0.00116 -0.00179 0.00740 0.00561 1.85018 R45 2.06468 0.00239 0.00653 -0.01469 -0.00815 2.05653 R46 2.06017 0.00183 0.00607 -0.01484 -0.00877 2.05140 R47 2.06702 0.00312 0.00595 -0.01132 -0.00537 2.06165 R48 2.06085 -0.00056 0.00564 -0.01746 -0.01182 2.04903 R49 2.07239 0.00242 0.00437 -0.00812 -0.00375 2.06865 R50 2.07018 0.00202 0.00528 -0.01197 -0.00668 2.06349 A1 1.96483 0.00041 -0.00204 0.00349 0.00145 1.96628 A2 1.88633 0.00074 -0.00246 0.00893 0.00649 1.89282 A3 1.95657 -0.00173 -0.00506 0.00833 0.00322 1.95979 A4 1.90300 -0.00040 0.00297 -0.00790 -0.00492 1.89808 A5 1.89348 0.00080 0.00766 -0.01750 -0.00983 1.88365 A6 1.85592 0.00017 -0.00105 0.00452 0.00354 1.85945 A7 1.89591 -0.00107 -0.00715 0.01405 0.00695 1.90286 A8 1.92287 0.00088 0.00374 -0.00573 -0.00201 1.92086 A9 1.93940 -0.00033 -0.00148 0.00113 -0.00031 1.93909 A10 1.91970 0.00025 0.00593 -0.01401 -0.00811 1.91159 A11 1.92366 0.00046 -0.00196 0.00519 0.00330 1.92696 A12 1.86239 -0.00015 0.00111 -0.00130 -0.00019 1.86219 A13 1.98779 0.00218 0.00273 -0.00373 -0.00100 1.98679 A14 1.91760 -0.00102 -0.00374 0.00863 0.00484 1.92244 A15 1.93725 -0.00091 -0.00793 0.01885 0.01097 1.94822 A16 1.90320 -0.00043 -0.00209 0.00506 0.00297 1.90617 A17 1.87976 -0.00033 0.00311 -0.00717 -0.00411 1.87566 A18 1.83124 0.00039 0.00854 -0.02364 -0.01507 1.81616 A19 2.14899 -0.00116 0.00172 -0.00979 -0.00798 2.14101 A20 1.97781 -0.01190 -0.01484 0.02205 0.00725 1.98506 A21 2.15635 0.01305 0.01283 -0.01224 0.00064 2.15699 A22 2.11828 -0.00245 -0.00875 0.02204 0.01333 2.13161 A23 2.15475 0.01746 0.00992 0.00423 0.01413 2.16887 A24 2.01014 -0.01501 -0.00119 -0.02628 -0.02749 1.98264 A25 1.94120 0.00154 0.00639 -0.01484 -0.00843 1.93276 A26 1.86122 -0.00058 -0.00293 0.00810 0.00525 1.86647 A27 1.91545 -0.00020 -0.00071 0.00292 0.00215 1.91759 A28 1.92188 0.00028 0.00339 -0.00377 -0.00038 1.92150 A29 1.92311 -0.00134 -0.00380 0.00335 -0.00045 1.92266 A30 1.89965 0.00032 -0.00251 0.00472 0.00221 1.90186 A31 1.97579 -0.00003 0.00242 -0.00767 -0.00525 1.97055 A32 1.94033 -0.00054 0.00001 -0.00220 -0.00219 1.93814 A33 1.90961 0.00040 0.00339 -0.00871 -0.00532 1.90429 A34 1.88283 0.00037 -0.00282 0.00987 0.00705 1.88987 A35 1.86896 -0.00026 -0.00423 0.01139 0.00715 1.87611 A36 1.88277 0.00006 0.00093 -0.00182 -0.00089 1.88188 A37 1.95121 -0.00036 0.00058 -0.00354 -0.00297 1.94824 A38 1.94408 -0.00029 0.00329 -0.01099 -0.00770 1.93638 A39 1.93378 -0.00060 0.00160 -0.00749 -0.00589 1.92789 A40 1.87137 0.00031 -0.00064 0.00347 0.00282 1.87419 A41 1.88505 0.00050 -0.00183 0.00747 0.00564 1.89069 A42 1.87503 0.00053 -0.00341 0.01254 0.00913 1.88416 A43 2.25462 0.01291 0.00631 0.00642 0.01278 2.26741 A44 2.00869 -0.00671 0.00181 -0.02129 -0.01942 1.98927 A45 2.01693 -0.00629 -0.00905 0.01531 0.00631 2.02325 A46 2.19518 -0.00292 0.00242 -0.01976 -0.01727 2.17791 A47 2.07805 0.00432 -0.00628 0.03453 0.02831 2.10636 A48 2.00778 -0.00145 0.00284 -0.01336 -0.01045 1.99733 A49 2.09257 -0.00062 0.00319 -0.00936 -0.00617 2.08640 A50 2.07100 -0.00282 -0.00108 -0.00700 -0.00808 2.06292 A51 2.11920 0.00345 -0.00230 0.01678 0.01448 2.13368 A52 1.94699 0.00101 0.00482 -0.01219 -0.00739 1.93960 A53 1.93216 0.00095 0.00678 -0.01666 -0.00990 1.92226 A54 1.95260 -0.00153 -0.00652 0.01434 0.00780 1.96040 A55 1.87743 -0.00070 -0.01853 0.05308 0.03453 1.91196 A56 1.87873 0.00023 0.00104 -0.00212 -0.00109 1.87764 A57 1.87240 0.00002 0.01212 -0.03535 -0.02326 1.84913 A58 2.22074 -0.00070 -0.00297 0.00026 -0.00274 2.21800 A59 2.03059 0.00113 0.00447 -0.00588 -0.00143 2.02916 A60 2.03039 -0.00039 -0.00205 0.00714 0.00506 2.03545 A61 2.14769 -0.00563 0.00579 -0.03591 -0.03020 2.11750 A62 2.06905 0.00027 0.00156 -0.00470 -0.00322 2.06584 A63 2.06641 0.00537 -0.00734 0.04075 0.03334 2.09975 A64 2.24320 0.02713 0.00557 0.04718 0.05236 2.29556 A65 2.03403 -0.01303 -0.00576 -0.01185 -0.01801 2.01601 A66 2.00472 -0.01430 0.00016 -0.03781 -0.03803 1.96669 A67 2.25202 0.05013 0.00993 0.07904 0.08897 2.34098 A68 1.99078 -0.02555 -0.00340 -0.04743 -0.05084 1.93994 A69 2.04009 -0.02456 -0.00673 -0.03116 -0.03790 2.00219 A70 2.31143 0.04398 0.00552 0.08952 0.09499 2.40643 A71 2.04888 -0.02227 -0.00734 -0.03313 -0.04051 2.00837 A72 1.92063 -0.02181 0.00149 -0.05776 -0.05631 1.86431 A73 2.14600 -0.01089 -0.01462 0.02042 0.00542 2.15142 A74 2.02632 0.02748 0.03301 -0.03690 -0.00427 2.02206 A75 2.11086 -0.01657 -0.01901 0.01658 -0.00281 2.10805 A76 1.80278 0.00290 -0.00370 0.02635 0.02265 1.82544 A77 1.94688 -0.00068 -0.00202 0.00349 0.00148 1.94836 A78 1.95409 -0.00015 0.00235 -0.00907 -0.00671 1.94738 A79 1.91722 0.00015 0.00576 -0.01629 -0.01054 1.90668 A80 1.89371 0.00038 -0.01090 0.03247 0.02159 1.91529 A81 1.86545 0.00026 0.00903 -0.02449 -0.01546 1.85000 A82 1.88325 0.00007 -0.00441 0.01393 0.00952 1.89277 A83 1.96510 0.00149 0.00559 -0.01210 -0.00648 1.95862 A84 1.96529 -0.00062 -0.00404 0.01182 0.00781 1.97310 A85 1.90514 -0.00018 0.00222 -0.00913 -0.00691 1.89823 A86 1.87740 0.00085 0.01148 -0.02623 -0.01468 1.86272 A87 1.89211 -0.00149 -0.01865 0.04683 0.02818 1.92029 A88 1.85427 -0.00020 0.00242 -0.00925 -0.00684 1.84743 D1 -1.10485 -0.00023 -0.00369 0.00504 0.00131 -1.10354 D2 0.99902 -0.00006 0.00131 -0.00684 -0.00553 0.99349 D3 3.05935 0.00011 0.00415 -0.01138 -0.00723 3.05213 D4 0.99795 0.00003 -0.00289 0.00337 0.00046 0.99841 D5 3.10181 0.00020 0.00211 -0.00851 -0.00638 3.09544 D6 -1.12104 0.00036 0.00495 -0.01305 -0.00807 -1.12911 D7 3.03766 -0.00029 -0.00843 0.01920 0.01074 3.04841 D8 -1.14166 -0.00012 -0.00342 0.00732 0.00391 -1.13775 D9 0.91868 0.00005 -0.00059 0.00278 0.00221 0.92089 D10 0.76775 0.00044 0.00218 -0.00755 -0.00534 0.76241 D11 2.86345 0.00130 0.00815 -0.01555 -0.00737 2.85608 D12 -1.36483 0.00124 0.00321 -0.00386 -0.00062 -1.36545 D13 -1.32543 -0.00048 0.00457 -0.01564 -0.01108 -1.33651 D14 0.77026 0.00037 0.01053 -0.02364 -0.01311 0.75715 D15 2.82517 0.00032 0.00559 -0.01195 -0.00636 2.81881 D16 2.94348 -0.00090 -0.00013 -0.00731 -0.00742 2.93605 D17 -1.24402 -0.00005 0.00583 -0.01531 -0.00945 -1.25346 D18 0.81089 -0.00010 0.00089 -0.00362 -0.00270 0.80819 D19 0.78251 0.00069 0.00481 -0.00417 0.00068 0.78319 D20 -1.35823 0.00048 0.00844 -0.01465 -0.00618 -1.36441 D21 2.90747 0.00115 0.00482 -0.00199 0.00290 2.91037 D22 -1.32331 0.00013 0.00118 0.00261 0.00377 -1.31955 D23 2.81913 -0.00009 0.00480 -0.00788 -0.00308 2.81604 D24 0.80164 0.00058 0.00118 0.00479 0.00599 0.80763 D25 2.91112 -0.00011 -0.00260 0.00954 0.00692 2.91804 D26 0.77037 -0.00033 0.00102 -0.00095 0.00007 0.77044 D27 -1.24711 0.00034 -0.00259 0.01172 0.00914 -1.23797 D28 -0.16813 -0.00007 0.00225 -0.00657 -0.00438 -0.17251 D29 2.98221 0.00115 0.01274 -0.00957 0.00339 2.98560 D30 1.98049 -0.00019 -0.00228 0.00584 0.00346 1.98394 D31 -1.15236 0.00102 0.00821 0.00284 0.01123 -1.14113 D32 -2.32459 -0.00012 0.00831 -0.02296 -0.01476 -2.33935 D33 0.82575 0.00109 0.01879 -0.02596 -0.00699 0.81877 D34 -0.17868 -0.00072 -0.00955 0.01594 0.00634 -0.17233 D35 2.95545 -0.00107 -0.01207 0.01363 0.00144 2.95689 D36 2.95328 -0.00219 -0.02191 0.01942 -0.00218 2.95110 D37 -0.19579 -0.00254 -0.02444 0.01711 -0.00707 -0.20286 D38 2.72772 -0.00275 -0.01818 0.00485 -0.01332 2.71441 D39 -1.42920 -0.00098 -0.00170 -0.02990 -0.03163 -1.46083 D40 0.62562 -0.00172 0.00025 -0.04014 -0.03991 0.58571 D41 -0.40508 -0.00145 -0.00726 0.00181 -0.00541 -0.41049 D42 1.72118 0.00032 0.00922 -0.03293 -0.02373 1.69746 D43 -2.50718 -0.00042 0.01117 -0.04318 -0.03200 -2.53918 D44 -0.12363 0.00078 0.00713 -0.00835 -0.00119 -0.12482 D45 -2.18302 0.00037 0.00450 -0.00678 -0.00223 -2.18524 D46 2.00451 0.00065 0.00789 -0.01237 -0.00444 2.00007 D47 3.02484 0.00098 0.00935 -0.00633 0.00308 3.02792 D48 0.96546 0.00057 0.00671 -0.00476 0.00204 0.96751 D49 -1.13020 0.00085 0.01011 -0.01035 -0.00017 -1.13037 D50 -0.31343 -0.00530 0.00887 -0.08305 -0.07416 -0.38759 D51 2.91507 -0.00353 0.02068 -0.09019 -0.06961 2.84546 D52 2.82111 -0.00559 0.00641 -0.08505 -0.07854 2.74257 D53 -0.23357 -0.00382 0.01822 -0.09218 -0.07399 -0.30756 D54 3.04007 -0.00084 -0.00284 0.00325 0.00037 3.04044 D55 -1.12050 -0.00078 -0.00477 0.00897 0.00417 -1.11634 D56 0.95722 -0.00077 -0.00141 -0.00020 -0.00165 0.95558 D57 -1.13502 0.00082 0.00503 -0.01189 -0.00685 -1.14187 D58 0.98760 0.00088 0.00310 -0.00616 -0.00306 0.98454 D59 3.06532 0.00089 0.00646 -0.01534 -0.00887 3.05645 D60 0.97478 -0.00045 0.00084 -0.00711 -0.00625 0.96853 D61 3.09739 -0.00039 -0.00109 -0.00138 -0.00245 3.09494 D62 -1.10807 -0.00039 0.00227 -0.01056 -0.00826 -1.11633 D63 1.23852 0.00003 0.01270 -0.03529 -0.02261 1.21591 D64 -2.95135 -0.00003 0.01457 -0.04083 -0.02627 -2.97762 D65 -0.86514 0.00004 0.01353 -0.03724 -0.02373 -0.88887 D66 -0.90480 -0.00088 0.00769 -0.02084 -0.01316 -0.91796 D67 1.18851 -0.00094 0.00956 -0.02637 -0.01683 1.17169 D68 -3.00846 -0.00086 0.00852 -0.02279 -0.01428 -3.02274 D69 -3.01384 -0.00060 0.00741 -0.02125 -0.01382 -3.02765 D70 -0.92052 -0.00066 0.00927 -0.02678 -0.01748 -0.93800 D71 1.16569 -0.00059 0.00823 -0.02320 -0.01494 1.15075 D72 -3.08639 0.00009 0.01060 -0.02419 -0.01352 -3.09991 D73 -0.01948 -0.00073 -0.00232 -0.00052 -0.00278 -0.02226 D74 -0.03204 -0.00169 -0.00060 -0.01854 -0.01920 -0.05124 D75 3.03487 -0.00252 -0.01352 0.00513 -0.00846 3.02641 D76 -0.08855 -0.00045 -0.00450 0.00662 0.00215 -0.08640 D77 3.02245 -0.00016 -0.00997 0.02221 0.01222 3.03467 D78 3.12508 0.00013 0.00852 -0.01805 -0.00950 3.11559 D79 -0.04710 0.00042 0.00306 -0.00245 0.00057 -0.04653 D80 -2.75248 -0.00049 0.00703 -0.02721 -0.02015 -2.77263 D81 -0.66241 -0.00007 -0.00870 0.02054 0.01186 -0.65055 D82 1.42501 -0.00042 0.00694 -0.02595 -0.01898 1.40604 D83 0.42057 -0.00067 0.01261 -0.04281 -0.03022 0.39035 D84 2.51063 -0.00025 -0.00312 0.00495 0.00179 2.51242 D85 -1.68513 -0.00060 0.01252 -0.04154 -0.02905 -1.71417 D86 -3.03335 -0.00151 0.03042 -0.09535 -0.06493 -3.09828 D87 0.04751 -0.00080 0.02154 -0.06379 -0.04223 0.00528 D88 0.07717 -0.00129 0.02504 -0.07999 -0.05496 0.02220 D89 -3.12516 -0.00059 0.01616 -0.04843 -0.03227 3.12576 D90 3.11416 0.00147 0.00100 0.01578 0.01665 3.13080 D91 -0.01959 -0.00074 -0.00108 -0.00529 -0.00626 -0.02584 D92 0.03329 0.00072 0.00958 -0.01539 -0.00592 0.02736 D93 -3.10045 -0.00149 0.00749 -0.03646 -0.02883 -3.12928 D94 -3.11094 -0.00286 0.02639 -0.10286 -0.07670 3.09555 D95 0.08726 0.00211 0.02724 -0.04462 -0.01741 0.06986 D96 0.02282 -0.00068 0.02847 -0.08201 -0.05352 -0.03070 D97 -3.06217 0.00429 0.02933 -0.02378 0.00577 -3.05640 D98 0.37002 0.00969 0.00586 0.09883 0.10432 0.47435 D99 -2.79916 0.00950 -0.00075 0.11817 0.11755 -2.68161 D100 -2.82739 0.00480 0.00485 0.04206 0.04678 -2.78060 D101 0.28662 0.00460 -0.00176 0.06140 0.06001 0.34662 D102 0.14272 0.00797 0.00591 0.08401 0.09018 0.23290 D103 -3.07917 0.00489 0.00074 0.05604 0.05704 -3.02213 D104 -2.97062 0.00814 0.01258 0.06436 0.07668 -2.89395 D105 0.09067 0.00506 0.00741 0.03639 0.04354 0.13421 D106 0.82179 -0.00022 0.00780 -0.02087 -0.01263 0.80916 D107 2.94777 -0.00031 -0.00598 0.01716 0.01160 2.95937 D108 -1.24340 -0.00021 -0.00606 0.01786 0.01223 -1.23117 D109 -2.34384 0.00089 0.00257 -0.00210 0.00005 -2.34378 D110 -0.21786 0.00079 -0.01121 0.03593 0.02428 -0.19358 D111 1.87416 0.00089 -0.01129 0.03663 0.02491 1.89907 D112 3.13682 -0.00187 -0.01027 -0.00175 -0.01205 3.12477 D113 -0.00720 0.00508 0.01058 0.04145 0.05206 0.04485 D114 0.07111 0.00131 -0.00498 0.02439 0.01938 0.09049 D115 -3.07291 0.00826 0.01586 0.06759 0.08348 -2.98943 D116 3.05732 -0.00295 -0.03729 0.05054 0.01332 3.07064 D117 -0.08665 0.00386 -0.01701 0.09281 0.07572 -0.01093 Item Value Threshold Converged? Maximum Force 0.050127 0.000450 NO RMS Force 0.006892 0.000300 NO Maximum Displacement 1.972502 0.001800 NO RMS Displacement 0.238347 0.001200 NO Predicted change in Energy=-1.552114D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009110 -0.332809 -0.035248 2 6 0 0.093140 -0.505332 1.477165 3 6 0 1.562988 -0.430383 1.888911 4 6 0 2.325602 0.700399 1.231584 5 6 0 1.805781 1.445104 0.210383 6 6 0 0.483045 1.052347 -0.510961 7 6 0 0.720617 0.946958 -2.037648 8 1 0 0.975104 1.900824 -2.493122 9 1 0 1.516723 0.238166 -2.261633 10 1 0 -0.191046 0.587559 -2.516940 11 6 0 -0.609004 2.120136 -0.243342 12 1 0 -0.730014 2.311886 0.820491 13 1 0 -0.352806 3.065990 -0.717188 14 1 0 -1.569151 1.792391 -0.644235 15 6 0 2.417699 2.694387 -0.308926 16 6 0 3.287688 3.559425 0.291401 17 6 0 3.787125 4.797838 -0.313879 18 6 0 3.422623 5.128573 -1.742011 19 1 0 4.124316 5.836918 -2.170930 20 1 0 3.406414 4.223376 -2.343257 21 1 0 2.423780 5.562097 -1.825405 22 6 0 4.557835 5.633419 0.458682 23 6 0 5.105628 6.918809 0.075973 24 6 0 5.852014 7.662881 0.949534 25 6 0 6.549948 8.952839 0.787410 26 6 0 6.359220 10.049627 -0.019262 27 6 0 5.299003 10.592913 -0.910957 28 8 0 5.408407 11.650252 -1.516881 29 8 0 4.138919 9.872794 -0.964854 30 1 0 3.545451 10.403505 -1.534697 31 1 0 7.134584 10.797521 0.035309 32 6 0 7.718879 9.066864 1.746722 33 1 0 8.322870 8.161608 1.752570 34 1 0 8.344117 9.923256 1.514142 35 1 0 7.339897 9.182017 2.763261 36 1 0 6.055653 7.193828 1.908434 37 1 0 4.924094 7.275192 -0.924482 38 1 0 4.747915 5.307047 1.477131 39 1 0 3.619378 3.392433 1.307994 40 1 0 2.051139 2.991830 -1.282453 41 6 0 3.708845 0.906519 1.793599 42 1 0 4.372688 1.386681 1.083340 43 1 0 3.716461 1.522789 2.698297 44 1 0 4.115700 -0.062644 2.089496 45 1 0 2.066149 -1.381142 1.669369 46 1 0 1.673163 -0.315108 2.971749 47 1 0 -0.467316 0.281850 1.982042 48 1 0 -0.341879 -1.451216 1.793901 49 1 0 0.599400 -1.105559 -0.513740 50 1 0 -1.027426 -0.470175 -0.399099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525651 0.000000 3 C 2.486644 1.528269 0.000000 4 C 2.850134 2.549114 1.514043 0.000000 5 C 2.552477 2.888266 2.528608 1.366621 0.000000 6 C 1.545049 2.555589 3.020621 2.560342 1.556993 7 C 2.485943 3.854450 4.245529 3.650294 2.545461 8 H 3.463948 4.725529 4.998234 4.139843 2.864724 9 H 2.758799 4.069150 4.204296 3.615316 2.766064 10 H 2.653106 4.150668 4.850192 4.516379 3.487261 11 C 2.533794 3.216556 3.971045 3.578124 2.548082 12 H 2.871655 3.007578 3.730874 3.478890 2.748418 13 H 3.483533 4.215257 4.763049 4.070332 2.854322 14 H 2.705747 3.541622 4.600853 4.458727 3.498735 15 C 3.889501 4.339573 3.914742 2.521436 1.484867 16 C 5.111268 5.304095 4.630896 3.159681 2.583208 17 C 6.388472 6.706488 6.093715 4.616656 3.929554 18 C 6.672070 7.293109 6.895203 5.445590 4.471460 19 H 7.727346 8.353629 7.894414 6.418435 5.507657 20 H 6.144228 6.923445 6.554917 5.134103 4.099011 21 H 6.623710 7.290579 7.102600 5.743773 4.634219 22 C 7.529730 7.658660 6.912623 5.469454 5.017712 23 C 8.874620 9.066766 8.357492 6.908879 6.392848 24 C 9.962612 10.008133 9.207557 7.809692 7.455139 25 C 11.398301 11.472713 10.683068 9.281442 8.899785 26 C 12.179936 12.365687 11.682276 10.258789 9.737779 27 C 12.178437 12.489002 11.971220 10.549570 9.856084 28 O 13.233989 13.600537 13.127391 11.702864 10.959352 29 O 11.055525 11.403389 10.997038 9.604441 8.823302 30 H 11.408404 11.831842 11.533619 10.163198 9.291108 31 H 13.225793 13.394603 12.670610 11.247634 10.765431 32 C 12.298418 12.241385 11.318698 9.967474 9.768126 33 H 12.032178 11.954922 10.933294 9.586881 9.484841 34 H 13.317803 13.297949 12.382326 11.016508 10.785577 35 H 12.343883 12.166111 11.248795 9.971310 9.849032 36 H 9.859488 9.747544 8.849464 7.519044 7.347966 37 H 9.110923 9.467977 8.864993 7.391122 6.708332 38 H 7.531570 7.446521 6.575061 5.210480 5.017510 39 H 5.371001 5.258854 4.379512 2.987765 2.878536 40 H 4.105286 4.866148 4.691202 3.412677 2.163589 41 C 4.324790 3.894454 2.530038 1.507218 2.533437 42 H 4.838185 4.695673 3.441668 2.164144 2.711914 43 H 4.979497 4.328152 3.017853 2.182215 3.137905 44 H 4.647750 4.092909 2.586852 2.126664 3.337678 45 H 2.882954 2.167199 1.097867 2.142845 3.191254 46 H 3.445633 2.183217 1.094516 2.117806 3.277358 47 H 2.158058 1.090260 2.153620 2.922115 3.107878 48 H 2.169644 1.088237 2.163249 3.472910 3.938102 49 H 1.093793 2.140157 2.675274 3.047526 2.913004 50 H 1.090057 2.185696 3.456416 3.907962 3.473733 6 7 8 9 10 6 C 0.000000 7 C 1.548651 0.000000 8 H 2.211560 1.087235 0.000000 9 H 2.190030 1.089193 1.763907 0.000000 10 H 2.166651 1.090880 1.756456 1.761742 0.000000 11 C 1.550601 2.522651 2.760254 3.483392 2.773576 12 H 2.197889 3.483722 3.749191 4.341386 3.795028 13 H 2.189962 2.717747 2.504975 3.725189 3.067229 14 H 2.185620 2.810586 3.146963 3.814998 2.618743 15 C 2.545584 2.986984 2.735240 3.264635 4.014922 16 C 3.846459 4.340427 3.981529 4.548083 5.368460 17 C 4.998448 5.215758 4.587947 5.453354 6.197239 18 C 5.174188 4.987398 4.119816 5.274328 5.854906 19 H 6.237505 5.959416 5.051157 6.176875 6.804252 20 H 4.686024 4.247566 3.365707 4.411291 5.117720 21 H 5.082525 4.923954 3.993674 5.418237 5.662294 22 C 6.207281 6.551246 5.956625 6.764409 7.541015 23 C 7.491872 7.704461 6.988681 7.935718 8.652323 24 C 8.640488 8.964269 8.296833 9.177839 9.929512 25 C 10.045440 10.298359 9.569311 10.515490 11.240002 26 C 10.757427 10.896160 10.075301 11.168830 11.776040 27 C 10.694664 10.736643 9.836248 11.106338 11.525057 28 O 11.729733 11.696455 10.754468 12.080379 12.439340 29 O 9.558855 9.618015 8.711925 10.068942 10.362102 30 H 9.892952 9.882253 8.934251 10.391259 10.548886 31 H 11.811427 11.936068 11.112308 12.179338 12.822721 32 C 11.031179 11.367937 10.714799 11.509976 12.354932 33 H 10.822570 11.145007 10.545757 11.190102 12.168883 34 H 12.024580 12.300687 11.606892 12.436669 13.276064 35 H 11.127824 11.605162 11.007085 11.796244 12.588103 36 H 8.638588 9.113591 8.555791 9.293684 10.111774 37 H 7.656221 7.678210 6.851204 7.932079 8.568840 38 H 6.343824 6.898056 6.449758 7.079019 7.913249 39 H 4.315227 5.057319 4.864727 5.206994 6.084140 40 H 2.610692 2.553842 1.952913 2.971036 3.511677 41 C 3.967121 4.858971 5.180537 4.658004 5.821652 42 H 4.216977 4.824059 4.959738 4.545818 5.867562 43 H 4.579916 5.633457 5.882923 5.575841 6.583461 44 H 4.604537 5.438676 5.892278 5.077153 6.339564 45 H 3.630693 4.579572 5.411840 4.286817 5.147416 46 H 3.926268 5.253019 5.938220 5.264871 5.866496 47 H 2.777034 4.243991 4.972801 4.684772 4.517811 48 H 3.501531 4.643372 5.599034 4.770301 4.771027 49 H 2.161043 2.559261 3.619040 2.387930 2.739391 50 H 2.147582 2.783660 3.743887 3.231637 2.510693 11 12 13 14 15 11 C 0.000000 12 H 1.087729 0.000000 13 H 1.088488 1.753686 0.000000 14 H 1.090878 1.766197 1.762633 0.000000 15 C 3.081395 3.366005 2.824971 4.101342 0.000000 16 C 4.188283 4.240073 3.809715 5.252306 1.365857 17 C 5.147913 5.279328 4.505661 6.150735 2.509952 18 C 5.248878 5.634229 4.422485 6.103526 2.998144 19 H 6.319365 6.703654 5.462236 7.148746 4.031762 20 H 4.995682 5.547354 4.256216 5.792462 2.730177 21 H 4.852607 5.245098 3.894628 5.616881 3.243996 22 C 6.287465 6.254985 5.664694 7.315045 3.715820 23 C 7.469019 7.472133 6.728137 8.446985 5.021838 24 C 8.595913 8.483684 7.899947 9.595648 6.169617 25 C 9.949818 9.853994 9.196022 10.919771 7.579292 26 C 10.558559 10.527823 9.711312 11.464363 8.349793 27 C 10.350758 10.388569 9.414619 11.166552 8.429180 28 O 11.342585 11.417031 10.369216 12.108891 9.518982 29 O 9.119597 9.168495 8.159014 9.898372 7.410963 30 H 9.356350 9.449910 8.348883 10.055016 7.887004 31 H 11.633478 11.596311 10.789061 12.542295 9.382339 32 C 11.025925 10.856861 10.355358 12.037531 8.540297 33 H 10.966377 10.818629 10.360134 12.006819 8.307305 34 H 12.005657 11.863977 11.297672 13.001632 9.523789 35 H 11.049654 10.774809 10.425784 12.066016 8.703775 36 H 8.648129 8.429843 8.062337 9.686551 6.196480 37 H 7.593005 7.723230 6.753223 8.503051 5.257823 38 H 6.466298 6.277728 5.987881 7.533813 3.930127 39 H 4.680234 4.508043 4.470589 5.769937 2.132071 40 H 2.985961 3.552395 2.470622 3.866844 1.081939 41 C 4.926034 4.756623 5.240646 5.880906 3.046989 42 H 5.207235 5.192558 5.328440 6.201175 2.733218 43 H 5.264951 4.890804 5.532263 6.259625 3.478909 44 H 5.703463 5.543438 6.134604 6.575103 4.029498 45 H 4.803525 4.709308 5.596783 5.351587 4.543916 46 H 4.634167 4.159839 5.398576 5.294289 4.513780 47 H 2.889932 2.353563 3.879483 3.223835 4.403655 48 H 4.120227 3.906291 5.168253 4.239303 5.405846 49 H 3.455209 3.902108 4.283680 3.621845 4.217553 50 H 2.628506 3.052166 3.613966 2.339393 4.678832 16 17 18 19 20 16 C 0.000000 17 C 1.466106 0.000000 18 C 2.572003 1.510566 0.000000 19 H 3.456877 2.154536 1.085402 0.000000 20 H 2.719623 2.143203 1.086802 1.774428 0.000000 21 H 3.039392 2.174285 1.092056 1.756911 1.739516 22 C 2.437767 1.374424 2.527178 2.672866 3.341385 23 C 3.825804 2.527638 3.056554 2.679932 4.000670 24 C 4.883366 3.750794 4.423695 4.007041 5.352908 25 C 6.322759 5.109801 5.550059 4.934008 6.484651 26 C 7.187040 5.855233 5.983999 5.231767 6.932908 27 C 7.413569 6.018735 5.836991 5.058351 6.797380 28 O 8.557384 7.143623 6.821021 5.989284 7.736236 29 O 6.493181 5.128616 4.860523 4.212259 5.861098 30 H 7.088195 5.742152 5.280433 4.646890 6.234347 31 H 8.200868 6.879216 7.005319 6.207801 7.923144 32 C 7.217014 6.158681 6.792585 6.221048 7.667115 33 H 6.976257 6.013164 6.739720 6.198863 7.513788 34 H 8.219545 7.097728 7.603461 6.934309 8.470482 35 H 7.358262 6.427441 7.216157 6.773175 8.132461 36 H 4.846164 3.978148 4.952158 4.713012 5.823995 37 H 4.238292 2.793353 2.744220 2.064440 3.691863 38 H 2.567567 2.095263 3.485847 3.738715 4.191578 39 H 1.082296 2.152620 3.515028 4.281750 3.750660 40 H 2.080441 2.685786 2.580277 3.630700 2.116313 41 C 3.077642 4.426054 5.514363 6.340264 5.310987 42 H 2.554449 3.732438 4.784034 5.518747 4.552152 43 H 3.181961 4.450184 5.727508 6.518238 5.727701 44 H 4.127727 5.432169 6.489186 7.277097 6.206638 45 H 5.272585 6.713778 7.473548 8.431153 7.021972 46 H 4.980257 6.434780 7.410385 8.384671 7.200783 47 H 5.263157 6.615563 7.245062 8.317995 7.017808 48 H 6.366929 7.780880 8.364674 9.422509 7.960325 49 H 5.444008 6.712051 6.952959 7.960484 6.294761 50 H 5.944298 7.137165 7.276835 8.334222 6.743005 21 22 23 24 25 21 H 0.000000 22 C 3.126712 0.000000 23 C 3.556433 1.448714 0.000000 24 C 4.885322 2.456532 1.368884 0.000000 25 C 5.945519 3.885245 2.594124 1.475597 0.000000 26 C 6.236005 4.793361 3.373808 2.625334 1.374787 27 C 5.866194 5.198251 3.809260 3.514588 2.671920 28 O 6.787401 6.389726 5.001541 4.709471 3.726783 29 O 4.718512 4.491575 3.277785 3.388700 3.119264 30 H 4.978140 5.268035 4.143853 4.359203 4.064925 31 H 7.284476 5.786781 4.377525 3.508100 2.076128 32 C 7.285709 4.841466 3.772880 2.468170 1.516469 33 H 7.372830 4.716076 3.834863 2.645511 2.168140 34 H 8.076055 5.818301 4.645733 3.411547 2.165384 35 H 7.637269 5.063941 4.163602 2.794848 2.140217 36 H 5.458443 2.603865 2.082329 1.086724 2.143629 37 H 3.161950 2.177776 1.077438 2.126799 2.896287 38 H 4.046406 1.086226 2.165405 2.654684 4.124905 39 H 3.994382 2.573723 4.020217 4.832172 6.306930 40 H 2.653287 4.036467 5.157169 6.422393 7.749661 41 C 6.035146 4.984614 6.406940 7.138211 8.592296 42 H 5.449141 4.296424 5.670664 6.449574 7.878755 43 H 6.200880 4.756160 6.158197 6.731975 8.178372 44 H 7.058807 5.941395 7.333139 7.999878 9.428676 45 H 7.781383 7.541772 8.981455 9.830834 11.299269 46 H 7.623493 7.072610 8.514510 9.230409 10.698094 47 H 7.122928 7.497470 8.873558 9.771368 11.218520 48 H 8.362703 8.716769 10.133308 11.051879 12.520171 49 H 7.036084 7.875827 9.221949 10.325535 11.758971 50 H 7.094609 8.317739 9.614423 10.737416 12.149798 26 27 28 29 30 26 C 0.000000 27 C 1.488066 0.000000 28 O 2.389333 1.223552 0.000000 29 O 2.419742 1.366481 2.252929 0.000000 30 H 3.215443 1.870795 2.241719 0.979071 0.000000 31 H 1.078663 2.075245 2.473081 3.290814 3.937264 32 C 2.435814 3.904853 4.760597 4.562705 5.474652 33 H 3.249604 4.706314 5.599468 5.274277 6.217392 34 H 2.511396 3.949969 4.559387 4.881768 5.705546 35 H 3.075209 4.433481 5.304947 4.962084 5.861936 36 H 3.458866 4.480543 5.657864 4.371100 5.334631 37 H 3.252153 3.338864 4.441469 2.713976 3.472659 38 H 5.227577 5.826409 7.045325 5.213464 6.040770 39 H 7.320285 7.719572 8.909103 6.887005 7.565810 40 H 8.364670 8.274242 9.289482 7.197733 7.565019 41 C 9.690581 10.181819 11.369942 9.390852 10.064640 42 H 8.955929 9.465199 10.638362 8.732918 9.425579 43 H 9.331466 9.889302 11.099365 9.127963 9.839440 44 H 10.570632 11.133006 12.323514 10.394351 11.090547 45 H 12.326573 12.668363 13.825343 11.742511 12.301718 46 H 11.761505 12.132890 13.314266 11.196880 11.777188 47 H 12.083719 12.162972 13.266769 11.040281 11.441925 48 H 13.433602 13.571914 14.685896 12.486852 12.912215 49 H 12.564164 12.613418 13.669073 11.543654 11.923931 50 H 12.859745 12.754513 13.768592 11.575327 11.850641 31 32 33 34 35 31 H 0.000000 32 C 2.503100 0.000000 33 H 3.362893 1.088269 0.000000 34 H 2.101013 1.085552 1.777837 0.000000 35 H 3.177064 1.090981 1.740393 1.765841 0.000000 36 H 4.202297 2.510127 2.470054 3.583617 2.516527 37 H 4.267818 4.261014 4.416335 4.965449 4.803284 38 H 6.157950 4.799534 4.583087 5.851788 4.836103 39 H 8.295284 7.014097 6.713086 8.063331 7.034156 40 H 9.407801 8.843371 8.675977 9.770731 9.091599 41 C 10.614104 9.092513 8.598094 10.142258 9.088930 42 H 9.863588 8.403707 7.870924 9.425018 8.508450 43 H 10.236978 8.592898 8.135559 9.663605 8.473327 44 H 11.457598 9.820811 9.244032 10.859501 9.813927 45 H 13.292066 11.879401 11.411291 12.931604 11.857037 46 H 12.725578 11.228213 10.842496 12.306516 11.061225 47 H 13.120899 12.010230 11.807227 13.069697 11.864899 48 H 14.457584 13.251719 12.941638 14.314448 13.153516 49 H 13.590196 12.620415 12.274712 13.628196 12.728207 50 H 13.920061 13.117069 12.906022 14.124791 13.159689 36 37 38 39 40 36 H 0.000000 37 H 3.051632 0.000000 38 H 2.335838 3.110045 0.000000 39 H 4.554840 4.664981 2.228890 0.000000 40 H 6.623796 5.170029 4.499792 3.054548 0.000000 41 C 6.712000 7.030277 4.532600 2.534479 4.069227 42 H 6.102139 6.245795 3.957921 2.154294 3.682807 43 H 6.185174 6.904566 4.108010 2.331938 4.558261 44 H 7.513494 7.973795 5.441348 3.576959 4.996225 45 H 9.460623 9.477765 7.208377 5.032904 5.276017 46 H 8.759050 9.130269 6.580016 4.505740 5.401567 47 H 9.504208 9.296344 7.259902 5.179878 4.933917 48 H 10.755385 10.548473 8.466432 6.276034 5.910258 49 H 10.223377 9.439740 7.892735 5.715847 4.414416 50 H 10.687920 9.781990 8.381592 6.279067 4.716286 41 42 43 44 45 41 C 0.000000 42 H 1.084302 0.000000 43 H 1.094680 1.748498 0.000000 44 H 1.091954 1.782957 1.744600 0.000000 45 H 2.819091 3.650259 3.495002 2.472974 0.000000 46 H 2.650360 3.708046 2.761831 2.609232 1.728311 47 H 4.226824 5.045191 4.422323 4.597200 3.046596 48 H 4.686927 5.548486 5.112022 4.678196 2.412265 49 H 4.363590 4.795793 5.190517 4.497652 2.644478 50 H 5.397728 5.899726 6.005850 5.728082 3.831270 46 47 48 49 50 46 H 0.000000 47 H 2.432596 0.000000 48 H 2.595855 1.747755 0.000000 49 H 3.731810 3.048231 2.516086 0.000000 50 H 4.322018 2.559120 2.498332 1.750263 0.000000 Stoichiometry C20H28O2 Framework group C1[X(C20H28O2)] Deg. of freedom 144 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 -5.917907 -0.687142 -0.145622 2 6 0 -6.090831 0.527535 -1.052413 3 6 0 -5.346967 1.714850 -0.442041 4 6 0 -3.960845 1.374329 0.062972 5 6 0 -3.505482 0.089341 0.158388 6 6 0 -4.444746 -1.138177 -0.029259 7 6 0 -4.354382 -2.070691 1.203856 8 1 0 -3.374050 -2.526595 1.318666 9 1 0 -4.589763 -1.531229 2.120326 10 1 0 -5.080559 -2.877492 1.095420 11 6 0 -4.036060 -1.935252 -1.294963 12 1 0 -3.973887 -1.292868 -2.170538 13 1 0 -3.061114 -2.401094 -1.163514 14 1 0 -4.761009 -2.724388 -1.499240 15 6 0 -2.092989 -0.279094 0.430322 16 6 0 -0.947579 0.440449 0.240955 17 6 0 0.405987 -0.056953 0.505377 18 6 0 0.589780 -1.419442 1.131199 19 1 0 1.565067 -1.506581 1.599514 20 1 0 -0.186065 -1.599244 1.870709 21 1 0 0.501177 -2.226645 0.401021 22 6 0 1.470483 0.735150 0.146963 23 6 0 2.878021 0.415726 0.271763 24 6 0 3.845870 1.293314 -0.136834 25 6 0 5.318448 1.225971 -0.070734 26 6 0 6.229525 0.196678 -0.047642 27 6 0 6.245589 -1.269059 -0.303958 28 8 0 7.255040 -1.954835 -0.215644 29 8 0 5.064855 -1.813480 -0.724367 30 1 0 5.276339 -2.752392 -0.904084 31 1 0 7.252230 0.495215 0.121075 32 6 0 5.928743 2.613832 -0.038157 33 1 0 5.418935 3.259676 0.674101 34 1 0 6.988894 2.578432 0.192602 35 1 0 5.803428 3.084759 -1.014252 36 1 0 3.485819 2.255730 -0.490511 37 1 0 3.151406 -0.529923 0.709808 38 1 0 1.226708 1.690306 -0.309258 39 1 0 -0.983991 1.434788 -0.184872 40 1 0 -1.960399 -1.302262 0.756114 41 6 0 -3.149644 2.578572 0.467272 42 1 0 -2.379960 2.330786 1.189699 43 1 0 -2.645894 3.059270 -0.377412 44 1 0 -3.822486 3.332302 0.881443 45 1 0 -5.934201 2.147747 0.378366 46 1 0 -5.243289 2.536790 -1.157324 47 1 0 -5.687738 0.315137 -2.042903 48 1 0 -7.143351 0.768380 -1.188262 49 1 0 -6.286742 -0.430066 0.851502 50 1 0 -6.504758 -1.541632 -0.482781 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6293100 0.0795242 0.0731734 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 386 symmetry adapted basis functions of A symmetry. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1660.0770916189 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 386 RedAO= T EigKep= 1.12D-03 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Initial guess from the checkpoint file: "/scratch/webmo-13362/379053/Gau-2543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 -0.000063 0.002665 -0.012476 Ang= -1.46 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -929.388749007 A.U. after 15 cycles NFock= 15 Conv=0.63D-08 -V/T= 2.0099 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003395110 0.003231772 0.001048261 2 6 0.003497300 0.002551072 -0.001596407 3 6 0.001953373 0.001164584 -0.004069600 4 6 -0.003155713 0.005367537 -0.006842180 5 6 0.001757567 0.008178906 -0.000977684 6 6 0.004065191 0.001507747 0.003714620 7 6 -0.002968500 -0.001180522 0.005344177 8 1 0.000092353 0.003263046 -0.002826078 9 1 0.003541531 -0.002523306 -0.000783952 10 1 -0.003296037 -0.000945289 -0.002522176 11 6 0.004980098 -0.003956071 -0.001667293 12 1 -0.001025752 0.000298585 0.004712301 13 1 0.000955788 0.004527750 -0.001430941 14 1 -0.003463912 -0.000699112 -0.002129320 15 6 0.002258218 -0.005712240 0.008936317 16 6 -0.004304400 0.004611755 -0.008255061 17 6 -0.000523334 -0.000782818 0.005988525 18 6 -0.000153443 -0.001899886 0.005499403 19 1 0.002065750 0.001120637 -0.004226096 20 1 0.003352603 -0.002718015 -0.005134278 21 1 -0.003874280 0.002329889 0.002168968 22 6 -0.002979271 0.001288923 -0.008824209 23 6 0.003683284 -0.000741993 0.012730813 24 6 -0.004382950 0.006853417 -0.009626518 25 6 -0.006531638 -0.000763428 -0.008232386 26 6 -0.006340428 -0.001806981 -0.002558681 27 6 -0.001540906 -0.007141588 0.003628159 28 8 0.001777261 -0.008722157 0.005332774 29 8 0.002322866 0.000088754 -0.001466148 30 1 0.001955416 -0.002218437 0.001645168 31 1 0.004026367 0.003757564 0.001503388 32 6 -0.002314761 -0.001971098 -0.001490573 33 1 0.004525678 -0.003588802 -0.001501047 34 1 0.003805381 0.002681238 0.000576368 35 1 -0.001492617 0.001745505 0.005149297 36 1 -0.000384848 -0.000361423 0.003144861 37 1 -0.001553283 0.004803053 -0.004102205 38 1 0.002296971 0.001074811 0.002692985 39 1 0.000192277 -0.001128973 0.001843164 40 1 0.000994182 0.000247926 -0.002221933 41 6 -0.005100343 -0.001349532 0.002709584 42 1 0.004667024 -0.000582552 -0.003948382 43 1 -0.001848753 0.001849869 0.003581896 44 1 0.003855872 -0.002757597 -0.000104470 45 1 0.001267199 -0.002877473 -0.002134710 46 1 -0.002013352 0.000644153 0.004295523 47 1 -0.002935265 0.003245213 0.002191019 48 1 -0.001961294 -0.004900301 0.001343903 49 1 0.001848084 -0.003062127 -0.001509449 50 1 -0.004987664 -0.002041984 0.000400305 ------------------------------------------------------------------- Cartesian Forces: Max 0.012730813 RMS 0.003728540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028301446 RMS 0.004429884 Search for a local minimum. Step number 4 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 4 3 DE= 1.26D-04 DEPred=-1.55D-02 R=-8.10D-03 Trust test=-8.10D-03 RLast= 4.23D-01 DXMaxT set to 4.24D-01 ITU= -1 1 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.57405. Iteration 1 RMS(Cart)= 0.13116427 RMS(Int)= 0.00409725 Iteration 2 RMS(Cart)= 0.01114291 RMS(Int)= 0.00003534 Iteration 3 RMS(Cart)= 0.00009274 RMS(Int)= 0.00002654 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002654 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88306 -0.00095 0.00226 0.00000 0.00226 2.88532 R2 2.91972 0.00146 -0.00063 0.00000 -0.00063 2.91909 R3 2.06697 0.00385 0.00365 0.00000 0.00365 2.07062 R4 2.05991 0.00478 0.00390 0.00000 0.00390 2.06381 R5 2.88801 -0.00169 0.00184 0.00000 0.00184 2.88985 R6 2.06029 0.00487 0.00349 0.00000 0.00349 2.06378 R7 2.05647 0.00543 0.00486 0.00000 0.00486 2.06133 R8 2.86113 -0.00011 0.00067 0.00000 0.00067 2.86179 R9 2.07467 0.00350 0.00207 0.00000 0.00207 2.07674 R10 2.06834 0.00411 0.00354 0.00000 0.00354 2.07187 R11 2.58254 -0.00353 0.00003 0.00000 0.00003 2.58257 R12 2.84823 0.00189 0.00259 0.00000 0.00259 2.85082 R13 2.94229 -0.00117 -0.00003 0.00000 -0.00003 2.94226 R14 2.80599 -0.00994 -0.03195 0.00000 -0.03195 2.77405 R15 2.92653 0.00047 -0.00078 0.00000 -0.00078 2.92575 R16 2.93021 -0.00099 0.00062 0.00000 0.00062 2.93083 R17 2.05458 0.00407 0.00467 0.00000 0.00467 2.05925 R18 2.05828 0.00439 0.00405 0.00000 0.00405 2.06232 R19 2.06146 0.00417 0.00308 0.00000 0.00308 2.06454 R20 2.05551 0.00477 0.00417 0.00000 0.00417 2.05968 R21 2.05694 0.00478 0.00393 0.00000 0.00393 2.06088 R22 2.06146 0.00404 0.00377 0.00000 0.00377 2.06523 R23 2.58110 -0.00781 0.00525 0.00000 0.00525 2.58635 R24 2.04457 0.00173 0.00305 0.00000 0.00305 2.04762 R25 2.77054 -0.00786 -0.02437 0.00000 -0.02437 2.74617 R26 2.04524 0.00196 0.00416 0.00000 0.00416 2.04940 R27 2.85456 0.00101 0.00271 0.00000 0.00271 2.85726 R28 2.59728 -0.00558 0.00680 0.00000 0.00680 2.60409 R29 2.05111 0.00374 0.00440 0.00000 0.00440 2.05552 R30 2.05376 0.00505 0.00412 0.00000 0.00412 2.05788 R31 2.06369 0.00430 0.00224 0.00000 0.00224 2.06593 R32 2.73767 -0.00873 -0.02116 0.00000 -0.02116 2.71652 R33 2.05267 0.00260 0.00297 0.00000 0.00297 2.05564 R34 2.58682 -0.01119 0.00395 0.00000 0.00395 2.59076 R35 2.03606 0.00566 0.00745 0.00000 0.00745 2.04352 R36 2.78848 -0.01588 -0.03219 0.00000 -0.03219 2.75629 R37 2.05361 0.00286 0.00423 0.00000 0.00423 2.05785 R38 2.59797 -0.01785 -0.00212 0.00000 -0.00212 2.59585 R39 2.86571 0.00513 0.00639 0.00000 0.00639 2.87210 R40 2.81204 -0.01526 -0.03096 0.00000 -0.03096 2.78108 R41 2.03838 0.00558 0.00192 0.00000 0.00192 2.04030 R42 2.31218 -0.01002 0.00833 0.00000 0.00833 2.32050 R43 2.58228 -0.00252 0.00126 0.00000 0.00126 2.58353 R44 1.85018 -0.00335 -0.00322 0.00000 -0.00322 1.84695 R45 2.05653 0.00549 0.00468 0.00000 0.00468 2.06121 R46 2.05140 0.00418 0.00504 0.00000 0.00504 2.05643 R47 2.06165 0.00550 0.00308 0.00000 0.00308 2.06474 R48 2.04903 0.00519 0.00678 0.00000 0.00678 2.05582 R49 2.06865 0.00399 0.00215 0.00000 0.00215 2.07080 R50 2.06349 0.00386 0.00384 0.00000 0.00384 2.06733 A1 1.96628 0.00008 -0.00083 0.00000 -0.00084 1.96544 A2 1.89282 0.00047 -0.00373 0.00000 -0.00372 1.88910 A3 1.95979 -0.00224 -0.00185 0.00000 -0.00185 1.95794 A4 1.89808 -0.00032 0.00282 0.00000 0.00283 1.90091 A5 1.88365 0.00203 0.00564 0.00000 0.00564 1.88930 A6 1.85945 -0.00001 -0.00203 0.00000 -0.00202 1.85744 A7 1.90286 -0.00146 -0.00399 0.00000 -0.00398 1.89888 A8 1.92086 0.00068 0.00115 0.00000 0.00115 1.92201 A9 1.93909 0.00000 0.00018 0.00000 0.00018 1.93928 A10 1.91159 0.00049 0.00465 0.00000 0.00465 1.91624 A11 1.92696 0.00061 -0.00189 0.00000 -0.00189 1.92506 A12 1.86219 -0.00025 0.00011 0.00000 0.00011 1.86231 A13 1.98679 0.00071 0.00057 0.00000 0.00058 1.98737 A14 1.92244 -0.00006 -0.00278 0.00000 -0.00278 1.91966 A15 1.94822 -0.00233 -0.00630 0.00000 -0.00630 1.94192 A16 1.90617 -0.00034 -0.00170 0.00000 -0.00170 1.90447 A17 1.87566 0.00098 0.00236 0.00000 0.00236 1.87802 A18 1.81616 0.00110 0.00865 0.00000 0.00865 1.82482 A19 2.14101 0.00114 0.00458 0.00000 0.00458 2.14559 A20 1.98506 -0.00505 -0.00416 0.00000 -0.00416 1.98090 A21 2.15699 0.00390 -0.00037 0.00000 -0.00036 2.15663 A22 2.13161 -0.00117 -0.00765 0.00000 -0.00765 2.12396 A23 2.16887 -0.00140 -0.00811 0.00000 -0.00811 2.16076 A24 1.98264 0.00257 0.01578 0.00000 0.01578 1.99843 A25 1.93276 0.00051 0.00484 0.00000 0.00484 1.93761 A26 1.86647 -0.00162 -0.00301 0.00000 -0.00301 1.86346 A27 1.91759 0.00081 -0.00123 0.00000 -0.00123 1.91636 A28 1.92150 0.00161 0.00022 0.00000 0.00021 1.92172 A29 1.92266 -0.00122 0.00026 0.00000 0.00026 1.92292 A30 1.90186 -0.00009 -0.00127 0.00000 -0.00126 1.90059 A31 1.97055 0.00134 0.00301 0.00000 0.00301 1.97356 A32 1.93814 -0.00044 0.00126 0.00000 0.00126 1.93940 A33 1.90429 0.00075 0.00305 0.00000 0.00306 1.90735 A34 1.88987 -0.00039 -0.00404 0.00000 -0.00405 1.88583 A35 1.87611 -0.00132 -0.00411 0.00000 -0.00410 1.87201 A36 1.88188 -0.00004 0.00051 0.00000 0.00052 1.88239 A37 1.94824 -0.00018 0.00171 0.00000 0.00171 1.94995 A38 1.93638 0.00073 0.00442 0.00000 0.00443 1.94081 A39 1.92789 0.00013 0.00338 0.00000 0.00338 1.93128 A40 1.87419 -0.00022 -0.00162 0.00000 -0.00162 1.87258 A41 1.89069 -0.00005 -0.00324 0.00000 -0.00324 1.88746 A42 1.88416 -0.00044 -0.00524 0.00000 -0.00524 1.87892 A43 2.26741 -0.00170 -0.00734 0.00000 -0.00734 2.26007 A44 1.98927 0.00162 0.01115 0.00000 0.01115 2.00042 A45 2.02325 0.00006 -0.00362 0.00000 -0.00362 2.01962 A46 2.17791 0.00205 0.00991 0.00000 0.00992 2.18782 A47 2.10636 -0.00196 -0.01625 0.00000 -0.01625 2.09011 A48 1.99733 -0.00009 0.00600 0.00000 0.00600 2.00333 A49 2.08640 0.00024 0.00354 0.00000 0.00355 2.08995 A50 2.06292 -0.00233 0.00464 0.00000 0.00464 2.06756 A51 2.13368 0.00209 -0.00831 0.00000 -0.00831 2.12537 A52 1.93960 0.00318 0.00424 0.00000 0.00424 1.94383 A53 1.92226 0.00253 0.00569 0.00000 0.00569 1.92795 A54 1.96040 -0.00392 -0.00448 0.00000 -0.00447 1.95592 A55 1.91196 -0.00413 -0.01982 0.00000 -0.01983 1.89213 A56 1.87764 0.00018 0.00062 0.00000 0.00062 1.87826 A57 1.84913 0.00193 0.01335 0.00000 0.01337 1.86250 A58 2.21800 0.00057 0.00157 0.00000 0.00159 2.21959 A59 2.02916 0.00235 0.00082 0.00000 0.00084 2.03000 A60 2.03545 -0.00290 -0.00290 0.00000 -0.00289 2.03256 A61 2.11750 0.00401 0.01733 0.00000 0.01735 2.13485 A62 2.06584 0.00037 0.00185 0.00000 0.00187 2.06770 A63 2.09975 -0.00437 -0.01914 0.00000 -0.01912 2.08063 A64 2.29556 -0.01534 -0.03006 0.00000 -0.02996 2.26560 A65 2.01601 0.00823 0.01034 0.00000 0.01044 2.02645 A66 1.96669 0.00718 0.02183 0.00000 0.02192 1.98861 A67 2.34098 -0.02830 -0.05107 0.00000 -0.05107 2.28991 A68 1.93994 0.01176 0.02918 0.00000 0.02919 1.96913 A69 2.00219 0.01654 0.02176 0.00000 0.02177 2.02395 A70 2.40643 -0.02655 -0.05453 0.00000 -0.05452 2.35191 A71 2.00837 0.01219 0.02326 0.00000 0.02327 2.03164 A72 1.86431 0.01434 0.03233 0.00000 0.03234 1.89665 A73 2.15142 -0.00106 -0.00311 0.00000 -0.00296 2.14846 A74 2.02206 -0.00375 0.00245 0.00000 0.00260 2.02465 A75 2.10805 0.00495 0.00161 0.00000 0.00176 2.10981 A76 1.82544 0.00055 -0.01300 0.00000 -0.01300 1.81243 A77 1.94836 -0.00022 -0.00085 0.00000 -0.00084 1.94753 A78 1.94738 0.00237 0.00385 0.00000 0.00386 1.95124 A79 1.90668 0.00053 0.00605 0.00000 0.00606 1.91274 A80 1.91529 -0.00208 -0.01239 0.00000 -0.01239 1.90290 A81 1.85000 0.00084 0.00887 0.00000 0.00889 1.85889 A82 1.89277 -0.00156 -0.00547 0.00000 -0.00546 1.88731 A83 1.95862 0.00106 0.00372 0.00000 0.00372 1.96234 A84 1.97310 -0.00263 -0.00449 0.00000 -0.00449 1.96862 A85 1.89823 0.00251 0.00397 0.00000 0.00397 1.90219 A86 1.86272 0.00177 0.00843 0.00000 0.00843 1.87115 A87 1.92029 -0.00318 -0.01618 0.00000 -0.01618 1.90411 A88 1.84743 0.00028 0.00392 0.00000 0.00392 1.85135 D1 -1.10354 0.00051 -0.00075 0.00000 -0.00076 -1.10429 D2 0.99349 0.00062 0.00317 0.00000 0.00317 0.99666 D3 3.05213 0.00073 0.00415 0.00000 0.00415 3.05627 D4 0.99841 0.00048 -0.00026 0.00000 -0.00027 0.99814 D5 3.09544 0.00059 0.00366 0.00000 0.00366 3.09910 D6 -1.12911 0.00070 0.00464 0.00000 0.00464 -1.12448 D7 3.04841 -0.00055 -0.00617 0.00000 -0.00617 3.04224 D8 -1.13775 -0.00044 -0.00224 0.00000 -0.00224 -1.14000 D9 0.92089 -0.00033 -0.00127 0.00000 -0.00127 0.91962 D10 0.76241 0.00019 0.00307 0.00000 0.00307 0.76548 D11 2.85608 0.00144 0.00423 0.00000 0.00424 2.86031 D12 -1.36545 0.00084 0.00036 0.00000 0.00036 -1.36509 D13 -1.33651 -0.00023 0.00636 0.00000 0.00636 -1.33015 D14 0.75715 0.00102 0.00753 0.00000 0.00753 0.76468 D15 2.81881 0.00042 0.00365 0.00000 0.00365 2.82246 D16 2.93605 -0.00113 0.00426 0.00000 0.00426 2.94031 D17 -1.25346 0.00012 0.00542 0.00000 0.00543 -1.24804 D18 0.80819 -0.00048 0.00155 0.00000 0.00155 0.80974 D19 0.78319 0.00048 -0.00039 0.00000 -0.00039 0.78280 D20 -1.36441 0.00046 0.00354 0.00000 0.00354 -1.36086 D21 2.91037 0.00052 -0.00166 0.00000 -0.00167 2.90870 D22 -1.31955 0.00025 -0.00216 0.00000 -0.00217 -1.32171 D23 2.81604 0.00022 0.00177 0.00000 0.00177 2.81781 D24 0.80763 0.00029 -0.00344 0.00000 -0.00344 0.80419 D25 2.91804 -0.00010 -0.00397 0.00000 -0.00398 2.91406 D26 0.77044 -0.00012 -0.00004 0.00000 -0.00004 0.77040 D27 -1.23797 -0.00006 -0.00525 0.00000 -0.00525 -1.24322 D28 -0.17251 -0.00090 0.00252 0.00000 0.00251 -0.17000 D29 2.98560 -0.00077 -0.00195 0.00000 -0.00194 2.98366 D30 1.98394 -0.00073 -0.00198 0.00000 -0.00199 1.98196 D31 -1.14113 -0.00060 -0.00645 0.00000 -0.00645 -1.14757 D32 -2.33935 0.00088 0.00847 0.00000 0.00847 -2.33088 D33 0.81877 0.00101 0.00401 0.00000 0.00401 0.82278 D34 -0.17233 0.00043 -0.00364 0.00000 -0.00364 -0.17598 D35 2.95689 0.00044 -0.00083 0.00000 -0.00081 2.95608 D36 2.95110 0.00020 0.00125 0.00000 0.00124 2.95234 D37 -0.20286 0.00021 0.00406 0.00000 0.00407 -0.19879 D38 2.71441 -0.00117 0.00764 0.00000 0.00765 2.72206 D39 -1.46083 0.00001 0.01816 0.00000 0.01816 -1.44267 D40 0.58571 0.00042 0.02291 0.00000 0.02291 0.60862 D41 -0.41049 -0.00100 0.00311 0.00000 0.00311 -0.40739 D42 1.69746 0.00017 0.01362 0.00000 0.01362 1.71107 D43 -2.53918 0.00058 0.01837 0.00000 0.01837 -2.52082 D44 -0.12482 0.00005 0.00068 0.00000 0.00068 -0.12414 D45 -2.18524 0.00073 0.00128 0.00000 0.00128 -2.18396 D46 2.00007 0.00059 0.00255 0.00000 0.00255 2.00261 D47 3.02792 0.00006 -0.00177 0.00000 -0.00176 3.02616 D48 0.96751 0.00075 -0.00117 0.00000 -0.00117 0.96634 D49 -1.13037 0.00061 0.00010 0.00000 0.00010 -1.13027 D50 -0.38759 -0.00171 0.04257 0.00000 0.04257 -0.34502 D51 2.84546 -0.00150 0.03996 0.00000 0.03996 2.88543 D52 2.74257 -0.00173 0.04509 0.00000 0.04508 2.78765 D53 -0.30756 -0.00151 0.04247 0.00000 0.04247 -0.26509 D54 3.04044 -0.00054 -0.00021 0.00000 -0.00022 3.04022 D55 -1.11634 -0.00040 -0.00239 0.00000 -0.00239 -1.11873 D56 0.95558 -0.00025 0.00095 0.00000 0.00094 0.95652 D57 -1.14187 0.00002 0.00393 0.00000 0.00393 -1.13793 D58 0.98454 0.00015 0.00175 0.00000 0.00176 0.98630 D59 3.05645 0.00031 0.00509 0.00000 0.00509 3.06155 D60 0.96853 -0.00054 0.00359 0.00000 0.00359 0.97212 D61 3.09494 -0.00041 0.00141 0.00000 0.00141 3.09635 D62 -1.11633 -0.00025 0.00474 0.00000 0.00474 -1.11159 D63 1.21591 0.00013 0.01298 0.00000 0.01298 1.22889 D64 -2.97762 0.00022 0.01508 0.00000 0.01508 -2.96254 D65 -0.88887 0.00022 0.01362 0.00000 0.01362 -0.87525 D66 -0.91796 -0.00025 0.00755 0.00000 0.00755 -0.91040 D67 1.17169 -0.00016 0.00966 0.00000 0.00966 1.18135 D68 -3.02274 -0.00015 0.00820 0.00000 0.00820 -3.01454 D69 -3.02765 -0.00142 0.00793 0.00000 0.00793 -3.01972 D70 -0.93800 -0.00133 0.01004 0.00000 0.01004 -0.92797 D71 1.15075 -0.00132 0.00858 0.00000 0.00858 1.15933 D72 -3.09991 0.00006 0.00776 0.00000 0.00777 -3.09214 D73 -0.02226 0.00014 0.00160 0.00000 0.00158 -0.02068 D74 -0.05124 -0.00009 0.01102 0.00000 0.01104 -0.04021 D75 3.02641 -0.00001 0.00486 0.00000 0.00485 3.03126 D76 -0.08640 -0.00010 -0.00123 0.00000 -0.00123 -0.08764 D77 3.03467 0.00000 -0.00701 0.00000 -0.00699 3.02768 D78 3.11559 -0.00011 0.00545 0.00000 0.00543 3.12101 D79 -0.04653 -0.00001 -0.00033 0.00000 -0.00033 -0.04685 D80 -2.77263 -0.00007 0.01157 0.00000 0.01156 -2.76107 D81 -0.65055 -0.00144 -0.00681 0.00000 -0.00681 -0.65736 D82 1.40604 0.00016 0.01089 0.00000 0.01088 1.41692 D83 0.39035 -0.00012 0.01735 0.00000 0.01735 0.40770 D84 2.51242 -0.00149 -0.00103 0.00000 -0.00102 2.51140 D85 -1.71417 0.00011 0.01667 0.00000 0.01667 -1.69750 D86 -3.09828 -0.00025 0.03727 0.00000 0.03727 -3.06101 D87 0.00528 0.00022 0.02424 0.00000 0.02425 0.02953 D88 0.02220 -0.00017 0.03155 0.00000 0.03154 0.05375 D89 3.12576 0.00030 0.01852 0.00000 0.01852 -3.13890 D90 3.13080 0.00000 -0.00956 0.00000 -0.00953 3.12127 D91 -0.02584 0.00056 0.00359 0.00000 0.00356 -0.02228 D92 0.02736 -0.00057 0.00340 0.00000 0.00343 0.03080 D93 -3.12928 -0.00002 0.01655 0.00000 0.01652 -3.11276 D94 3.09555 -0.00034 0.04403 0.00000 0.04408 3.13963 D95 0.06986 -0.00181 0.00999 0.00000 0.01000 0.07985 D96 -0.03070 -0.00095 0.03072 0.00000 0.03072 0.00002 D97 -3.05640 -0.00241 -0.00331 0.00000 -0.00337 -3.05976 D98 0.47435 -0.00290 -0.05989 0.00000 -0.05981 0.41453 D99 -2.68161 -0.00256 -0.06748 0.00000 -0.06750 -2.74912 D100 -2.78060 -0.00136 -0.02685 0.00000 -0.02683 -2.80744 D101 0.34662 -0.00102 -0.03445 0.00000 -0.03452 0.31210 D102 0.23290 -0.00415 -0.05177 0.00000 -0.05182 0.18108 D103 -3.02213 -0.00282 -0.03275 0.00000 -0.03281 -3.05494 D104 -2.89395 -0.00445 -0.04402 0.00000 -0.04395 -2.93790 D105 0.13421 -0.00312 -0.02500 0.00000 -0.02495 0.10927 D106 0.80916 0.00115 0.00725 0.00000 0.00716 0.81632 D107 2.95937 0.00002 -0.00666 0.00000 -0.00674 2.95262 D108 -1.23117 -0.00009 -0.00702 0.00000 -0.00710 -1.23827 D109 -2.34378 0.00101 -0.00003 0.00000 0.00005 -2.34373 D110 -0.19358 -0.00011 -0.01394 0.00000 -0.01385 -0.20743 D111 1.89907 -0.00022 -0.01430 0.00000 -0.01421 1.88486 D112 3.12477 0.00097 0.00691 0.00000 0.00693 3.13171 D113 0.04485 -0.00170 -0.02988 0.00000 -0.02989 0.01496 D114 0.09049 -0.00044 -0.01113 0.00000 -0.01112 0.07937 D115 -2.98943 -0.00310 -0.04792 0.00000 -0.04794 -3.03737 D116 3.07064 0.00156 -0.00765 0.00000 -0.00768 3.06297 D117 -0.01093 -0.00081 -0.04347 0.00000 -0.04344 -0.05437 Item Value Threshold Converged? Maximum Force 0.028301 0.000450 NO RMS Force 0.004430 0.000300 NO Maximum Displacement 1.129086 0.001800 NO RMS Displacement 0.137404 0.001200 NO Predicted change in Energy=-1.649794D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010871 -0.282599 -0.045524 2 6 0 0.082585 -0.436822 1.470635 3 6 0 1.552488 -0.355326 1.884556 4 6 0 2.316407 0.767569 1.214537 5 6 0 1.802874 1.504277 0.184371 6 6 0 0.482643 1.097367 -0.533674 7 6 0 0.722616 0.972304 -2.058082 8 1 0 0.979130 1.920775 -2.529318 9 1 0 1.521635 0.260785 -2.273295 10 1 0 -0.188645 0.607893 -2.538063 11 6 0 -0.613407 2.165818 -0.283752 12 1 0 -0.733482 2.379835 0.778199 13 1 0 -0.367436 3.106250 -0.778148 14 1 0 -1.576845 1.828322 -0.673955 15 6 0 2.422463 2.731546 -0.330248 16 6 0 3.330510 3.564195 0.265833 17 6 0 3.844737 4.796312 -0.307998 18 6 0 3.460533 5.184855 -1.717806 19 1 0 4.178234 5.880573 -2.146809 20 1 0 3.412131 4.303652 -2.355787 21 1 0 2.475734 5.657722 -1.759580 22 6 0 4.651178 5.597222 0.471198 23 6 0 5.182475 6.888647 0.130013 24 6 0 5.960388 7.613185 0.995728 25 6 0 6.579879 8.922221 0.822326 26 6 0 6.259159 9.972990 -0.002283 27 6 0 5.114769 10.298529 -0.868448 28 8 0 5.043664 11.334024 -1.524629 29 8 0 4.097178 9.385672 -0.885513 30 1 0 3.415269 9.806018 -1.445470 31 1 0 6.937662 10.812812 0.004153 32 6 0 7.767262 9.139498 1.745828 33 1 0 8.439902 8.280851 1.743384 34 1 0 8.329785 10.031628 1.477708 35 1 0 7.415526 9.255383 2.773763 36 1 0 6.219826 7.122149 1.932435 37 1 0 4.958532 7.296727 -0.846054 38 1 0 4.873456 5.230414 1.470872 39 1 0 3.672887 3.354311 1.273235 40 1 0 2.045278 3.058548 -1.291960 41 6 0 3.697574 0.978605 1.783465 42 1 0 4.369811 1.457458 1.074729 43 1 0 3.693491 1.591876 2.691595 44 1 0 4.114691 0.009893 2.074006 45 1 0 2.055708 -1.309179 1.673236 46 1 0 1.653697 -0.224617 2.968409 47 1 0 -0.485108 0.354696 1.964514 48 1 0 -0.350438 -1.383410 1.796719 49 1 0 0.603109 -1.063395 -0.508118 50 1 0 -1.028393 -0.431581 -0.413189 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526845 0.000000 3 C 2.484872 1.529244 0.000000 4 C 2.847250 2.550707 1.514395 0.000000 5 C 2.556452 2.895122 2.532083 1.366637 0.000000 6 C 1.544718 2.555589 3.017072 2.554937 1.556976 7 C 2.482574 3.853196 4.242133 3.645837 2.545300 8 H 3.464706 4.728813 4.999166 4.139401 2.866380 9 H 2.758044 4.071183 4.203364 3.612958 2.768662 10 H 2.652797 4.151464 4.849629 4.514731 3.490172 11 C 2.532695 3.214967 3.968480 3.575442 2.548566 12 H 2.879104 3.013136 3.732398 3.477300 2.748151 13 H 3.485423 4.220533 4.770599 4.079613 2.864089 14 H 2.702440 3.533249 4.594238 4.455223 3.502032 15 C 3.884231 4.330908 3.897563 2.500963 1.467963 16 C 5.104860 5.292325 4.598291 3.122429 2.565847 17 C 6.382002 6.686031 6.049883 4.569975 3.905013 18 C 6.688814 7.292458 6.878319 5.424028 4.462373 19 H 7.742654 8.352827 7.876096 6.395925 5.498064 20 H 6.171544 6.942584 6.568475 5.143122 4.108359 21 H 6.663978 7.301022 7.091464 5.725762 4.634954 22 C 7.521569 7.634174 6.858010 5.415650 4.994728 23 C 8.855982 9.025997 8.290378 6.845299 6.357365 24 C 9.954072 9.978813 9.149687 7.758152 7.433840 25 C 11.354288 11.411697 10.605465 9.210286 8.846054 26 C 12.020493 12.193595 11.505957 10.087900 9.571438 27 C 11.785994 12.084781 11.566050 10.149328 9.456001 28 O 12.754686 13.120089 12.666956 11.251264 10.490345 29 O 10.538363 10.869672 10.442020 9.047267 8.277975 30 H 10.746091 11.159131 10.854121 9.485604 8.612497 31 H 13.091704 13.255071 12.540468 11.123306 10.632373 32 C 12.348449 12.281526 11.348760 10.004163 9.813698 33 H 12.163405 12.079609 11.047170 9.707021 9.612628 34 H 13.351781 13.326845 12.409114 11.047749 10.816145 35 H 12.412608 12.223297 11.292990 10.023730 9.913952 36 H 9.877459 9.747668 8.814703 7.492179 7.357016 37 H 9.098461 9.431314 8.809727 7.338717 6.676259 38 H 7.519935 7.420917 6.511564 5.149873 4.996765 39 H 5.341939 5.225125 4.316390 2.921424 2.846964 40 H 4.116384 4.868440 4.689098 3.406557 2.157331 41 C 4.323008 3.894797 2.528040 1.508588 2.534427 42 H 4.844908 4.703758 3.446638 2.170705 2.717369 43 H 4.972703 4.317986 3.004464 2.181179 3.141381 44 H 4.647388 4.101401 2.595026 2.132271 3.338921 45 H 2.877282 2.166857 1.098964 2.142720 3.193145 46 H 3.443536 2.180998 1.096387 2.121246 3.280578 47 H 2.161319 1.092105 2.159241 2.929406 3.118543 48 H 2.172774 1.090811 2.164670 3.475300 3.946536 49 H 1.095723 2.139861 2.669752 3.042263 2.917519 50 H 1.092119 2.187028 3.456355 3.908343 3.481479 6 7 8 9 10 6 C 0.000000 7 C 1.548240 0.000000 8 H 2.215196 1.089707 0.000000 9 H 2.192181 1.091333 1.765058 0.000000 10 H 2.169744 1.092508 1.757110 1.765120 0.000000 11 C 1.550926 2.521444 2.763835 3.485088 2.772989 12 H 2.201067 3.485091 3.752791 4.345980 3.799240 13 H 2.194997 2.716647 2.507027 3.728368 3.061218 14 H 2.189854 2.817107 3.159735 3.823041 2.625156 15 C 2.544568 2.994967 2.752538 3.269799 4.025200 16 C 3.851597 4.349666 4.005332 4.542215 5.383866 17 C 5.003679 5.237698 4.627600 5.461703 6.227698 18 C 5.193993 5.035631 4.179729 5.321124 5.910830 19 H 6.256089 6.003355 5.104956 6.217357 6.857395 20 H 4.709805 4.291853 3.409943 4.463805 5.163085 21 H 5.125631 5.011554 4.098425 5.504647 5.762441 22 C 6.215719 6.574248 6.000275 6.767854 7.574494 23 C 7.487845 7.725362 7.029928 7.943940 8.684206 24 C 8.648737 8.992292 8.345202 9.189495 9.968571 25 C 10.012161 10.286179 9.571946 10.497103 11.235355 26 C 10.603170 10.765314 9.955038 11.042127 11.649438 27 C 10.306796 10.377125 9.489402 10.753628 11.172387 28 O 11.250514 11.239274 10.302383 11.643961 11.977228 29 O 9.049013 9.140424 8.255240 9.582427 9.906997 30 H 9.234298 9.255279 8.323854 9.766402 9.939188 31 H 11.676746 11.820120 10.999586 12.077474 12.703838 32 C 11.087726 11.436775 10.791921 11.575523 12.427246 33 H 10.959261 11.288158 10.694375 11.327735 12.314905 34 H 12.060030 12.346748 11.656514 12.485603 13.322794 35 H 11.205232 11.694066 11.106139 11.879121 12.681403 36 H 8.677268 9.163196 8.627075 9.318770 10.172974 37 H 7.652662 7.707810 6.897092 7.959507 8.607951 38 H 6.354489 6.914803 6.490070 7.067581 7.941293 39 H 4.305389 5.047350 4.875526 5.174520 6.081138 40 H 2.619744 2.586271 1.990541 3.010764 3.542443 41 C 3.964722 4.858797 5.184373 4.659107 5.823722 42 H 4.222168 4.832382 4.969963 4.555589 5.878227 43 H 4.577821 5.636435 5.893544 5.580223 6.586997 44 H 4.601561 5.431994 5.888446 5.068126 6.336204 45 H 3.624424 4.572202 5.408611 4.280785 5.142696 46 H 3.922193 5.250252 5.939928 5.265787 5.865879 47 H 2.780116 4.245152 4.979068 4.689868 4.519425 48 H 3.504141 4.643309 5.603568 4.772111 4.773028 49 H 2.164268 2.561394 3.623798 2.390186 2.746043 50 H 2.153004 2.782552 3.747229 3.231409 2.510134 11 12 13 14 15 11 C 0.000000 12 H 1.089937 0.000000 13 H 1.090569 1.756099 0.000000 14 H 1.092875 1.767535 1.762563 0.000000 15 C 3.088481 3.363383 2.850361 4.114416 0.000000 16 C 4.220425 4.263949 3.869679 5.289480 1.368636 17 C 5.176402 5.289544 4.562867 6.191643 2.507313 18 C 5.269543 5.629204 4.456109 6.142567 3.003603 19 H 6.342729 6.703416 5.498474 7.191034 4.037201 20 H 5.006857 5.541574 4.267065 5.817706 2.748412 21 H 4.890220 5.242512 3.944216 5.680342 3.257043 22 C 6.329324 6.280159 5.740410 7.369143 3.717740 23 C 7.487894 7.466463 6.777374 8.481843 5.011086 24 C 8.632824 8.499598 7.968718 9.646884 6.172967 25 C 9.930547 9.812747 9.200665 10.913039 7.545661 26 C 10.404967 10.351917 9.574229 11.322091 8.201604 27 C 9.964680 9.980941 9.043871 10.796293 8.049683 28 O 10.844272 10.902107 9.875906 11.615213 9.071928 29 O 8.641644 8.670926 7.705546 9.452663 6.884066 30 H 8.715071 8.792328 7.722763 9.442461 7.230320 31 H 11.483555 11.426316 10.647420 12.396682 9.263137 32 C 11.089951 10.903760 10.437617 12.108715 8.598767 33 H 11.111495 10.950093 10.521588 12.157873 8.444187 34 H 12.039700 11.882005 11.344223 13.040905 9.563281 35 H 11.138855 10.847200 10.535768 12.161856 8.782141 36 H 8.727530 8.495310 8.177208 9.777830 6.230337 37 H 7.595322 7.695001 6.777215 8.523158 5.247721 38 H 6.525039 6.327982 6.085813 7.601375 3.936463 39 H 4.712647 4.539907 4.538053 5.803437 2.126630 40 H 2.980278 3.530966 2.467280 3.874941 1.083554 41 C 4.926198 4.754815 5.254812 5.880513 3.027622 42 H 5.213416 5.194449 5.347259 6.209521 2.718349 43 H 5.266068 4.886722 5.551899 6.257738 3.470720 44 H 5.706307 5.549821 6.149119 6.576591 4.006428 45 H 4.798914 4.710573 5.601511 5.343094 4.525032 46 H 4.629309 4.156780 5.405215 5.283728 4.495669 47 H 2.889866 2.360132 3.886784 3.213251 4.401059 48 H 4.122442 3.917412 5.175642 4.233618 5.398688 49 H 3.458044 3.911128 4.289617 3.625152 4.212276 50 H 2.633524 3.067644 3.617500 2.340077 4.681950 16 17 18 19 20 16 C 0.000000 17 C 1.453212 0.000000 18 C 2.564813 1.511998 0.000000 19 H 3.450374 2.160571 1.087732 0.000000 20 H 2.725133 2.150186 1.088982 1.765577 0.000000 21 H 3.035753 2.173312 1.093241 1.760146 1.750944 22 C 2.433011 1.378024 2.525751 2.675430 3.346701 23 C 3.807913 2.521757 3.046706 2.684890 3.999439 24 C 4.882963 3.756388 4.416936 4.006689 5.355303 25 C 6.290988 5.077574 5.490946 4.882140 6.439426 26 C 7.051350 5.720218 5.805305 5.067260 6.766531 27 C 7.058429 5.674634 5.441283 4.693575 6.407004 28 O 8.155421 6.757166 6.352629 5.556637 7.264906 29 O 5.983558 4.632437 4.329536 3.726011 5.334596 30 H 6.472719 5.155137 4.629401 4.059940 5.577160 31 H 8.100770 6.772141 6.835895 6.047154 7.769675 32 C 7.277304 6.202230 6.795871 6.217261 7.692581 33 H 7.108860 6.120924 6.808754 6.249540 7.609191 34 H 8.263720 7.121301 7.577078 6.899548 8.466918 35 H 7.440879 6.490847 7.237772 6.788331 8.176740 36 H 4.876961 4.008754 4.969010 4.727562 5.849438 37 H 4.221202 2.789645 2.732023 2.075168 3.691767 38 H 2.570815 2.100259 3.487993 3.740810 4.199724 39 H 1.084496 2.146904 3.513162 4.281831 3.760191 40 H 2.081879 2.688133 2.589493 3.639243 2.133142 41 C 3.020467 4.355544 5.477922 6.301379 5.317032 42 H 2.484512 3.651792 4.745369 5.475304 4.559211 43 H 3.147399 4.391907 5.692678 6.483676 5.736633 44 H 4.064171 5.353188 6.448720 7.230781 6.209107 45 H 5.230265 6.663552 7.459569 8.413702 7.041078 46 H 4.946788 6.383199 7.381576 8.355363 7.207244 47 H 5.267385 6.606044 7.242790 8.317755 7.031908 48 H 6.353879 7.760044 8.367646 9.424740 7.983915 49 H 5.426998 6.699580 6.976306 7.980320 6.333220 50 H 5.952086 7.147680 7.307314 8.364071 6.776014 21 22 23 24 25 21 H 0.000000 22 C 3.116503 0.000000 23 C 3.523092 1.437519 0.000000 24 C 4.853696 2.460338 1.370973 0.000000 25 C 5.845271 3.859896 2.562706 1.458566 0.000000 26 C 6.001995 4.685844 3.269546 2.579529 1.373665 27 C 5.412551 4.910382 3.553703 3.376581 2.626687 28 O 6.234571 6.086729 4.745365 4.586636 3.699317 29 O 4.158206 4.062010 2.905907 3.186272 3.048820 30 H 4.264944 4.786967 3.757156 4.152782 3.992337 31 H 7.042337 5.713888 4.300651 3.489398 2.090873 32 C 7.239538 4.886959 3.789236 2.481345 1.519849 33 H 7.397490 4.814015 3.892561 2.674464 2.172416 34 H 7.992559 5.848860 4.647599 3.419826 2.173126 35 H 7.608936 5.130844 4.192538 2.824119 2.148816 36 H 5.458365 2.630831 2.092689 1.088965 2.145283 37 H 3.112097 2.172081 1.081382 2.120382 2.838044 38 H 4.045675 1.087798 2.154793 2.661725 4.118487 39 H 3.992097 2.575066 4.009655 4.842280 6.297265 40 H 2.675755 4.042809 5.151083 6.426999 7.708143 41 C 5.995015 4.895205 6.314066 7.053971 8.504853 42 H 5.409533 4.192978 5.572317 6.358392 7.789147 43 H 6.150365 4.678689 6.069148 6.653642 8.096874 44 H 7.020009 5.837384 7.227483 7.898058 9.331315 45 H 7.778069 7.475275 8.908566 9.762895 11.219346 46 H 7.591544 7.008193 8.432513 9.158067 10.608374 47 H 7.124433 7.489694 8.841911 9.755441 11.163383 48 H 8.379263 8.689212 10.090488 11.018477 12.457318 49 H 7.088462 7.855555 9.198520 10.307523 11.713428 50 H 7.153411 8.329834 9.615387 10.749249 12.120475 26 27 28 29 30 26 C 0.000000 27 C 1.471682 0.000000 28 O 2.376422 1.227958 0.000000 29 O 2.408154 1.367147 2.258403 0.000000 30 H 3.193491 1.861135 2.234444 0.977365 0.000000 31 H 1.079680 2.085392 2.489190 3.300998 3.939835 32 C 2.454582 3.900450 4.788509 4.522618 5.437690 33 H 3.265934 4.684997 5.615711 5.195284 6.143441 34 H 2.545840 3.988986 4.637764 4.890505 5.722617 35 H 3.091695 4.432532 5.331291 4.941529 5.840136 36 H 3.445573 4.376698 5.574454 4.191658 5.145769 37 H 3.092890 3.005949 4.094812 2.259907 3.006244 38 H 5.155811 5.587167 6.801181 4.839558 5.618498 39 H 7.219602 7.408643 8.566381 6.420087 7.005872 40 H 8.199364 7.875179 8.804996 6.663931 6.886856 41 C 9.521008 9.792960 10.954002 8.829604 9.403667 42 H 8.788850 9.082700 10.235102 8.171502 8.772742 43 H 9.169663 9.513135 10.700886 8.584982 9.201350 44 H 10.400626 10.747754 11.918436 9.831799 10.432639 45 H 12.155809 12.270162 13.379268 11.184570 11.624213 46 H 11.576981 11.723356 12.856184 10.638654 11.099509 47 H 11.910710 11.758576 12.778384 10.520386 10.778145 48 H 13.262391 13.169635 14.207773 11.956118 12.243187 49 H 12.411630 12.230218 13.207870 11.024243 11.266366 50 H 12.709538 12.372589 13.286634 11.084810 11.208040 31 32 33 34 35 31 H 0.000000 32 C 2.553751 0.000000 33 H 3.419426 1.090746 0.000000 34 H 2.172468 1.088217 1.774240 0.000000 35 H 3.213204 1.092611 1.749497 1.765838 0.000000 36 H 4.225465 2.549328 2.511387 3.622674 2.586158 37 H 4.123429 4.242949 4.449003 4.923911 4.793353 38 H 6.129876 4.871411 4.700953 5.915903 4.935586 39 H 8.240058 7.103212 6.871409 8.143406 7.147137 40 H 9.259802 8.885223 8.796418 9.787232 9.152618 41 C 10.505987 9.119427 8.707128 10.173893 9.127371 42 H 9.760258 8.426552 7.973169 9.453051 8.542290 43 H 10.137685 8.628828 8.256507 9.705573 8.519955 44 H 11.355902 9.838630 9.339459 10.888423 9.841963 45 H 13.174292 11.908062 11.520917 12.962105 11.897427 46 H 12.590947 11.249756 10.949714 12.328134 11.095357 47 H 12.973539 12.054964 11.938536 13.098944 11.928836 48 H 14.320528 13.290268 13.064106 14.344027 13.207904 49 H 13.469717 12.669032 12.401593 13.665451 12.792847 50 H 13.786536 13.176890 13.046297 14.164382 13.239852 36 37 38 39 40 36 H 0.000000 37 H 3.056361 0.000000 38 H 2.367364 3.105646 0.000000 39 H 4.595438 4.656920 2.236110 0.000000 40 H 6.658560 5.162174 4.510968 3.052345 0.000000 41 C 6.642822 6.958668 4.422476 2.430006 4.063802 42 H 6.020544 6.175197 3.826982 2.030556 3.683498 43 H 6.127203 6.830858 4.015152 2.262377 4.553729 44 H 7.418613 7.895363 5.309739 3.467212 4.990640 45 H 9.407144 9.425223 7.123688 4.952111 5.279161 46 H 8.711931 9.057741 6.508981 4.445163 5.392890 47 H 9.526573 9.258742 7.261578 5.173440 4.931359 48 H 10.748550 10.512573 8.434330 6.237562 5.916958 49 H 10.222864 9.432685 7.859027 5.666823 4.436742 50 H 10.728349 9.785570 8.392836 6.267299 4.732937 41 42 43 44 45 41 C 0.000000 42 H 1.087892 0.000000 43 H 1.095818 1.757763 0.000000 44 H 1.093984 1.777381 1.749712 0.000000 45 H 2.818125 3.656167 3.483605 2.477898 0.000000 46 H 2.651276 3.713849 2.745365 2.628962 1.736479 47 H 4.232833 5.057474 4.418139 4.614003 3.051077 48 H 4.686757 5.556307 5.099656 4.685676 2.410456 49 H 4.358535 4.800848 5.180646 4.488933 2.632254 50 H 5.398951 5.909566 6.002520 5.729951 3.825575 46 47 48 49 50 46 H 0.000000 47 H 2.432673 0.000000 48 H 2.594652 1.751372 0.000000 49 H 3.727402 3.051084 2.514744 0.000000 50 H 4.321070 2.562589 2.499858 1.752141 0.000000 Stoichiometry C20H28O2 Framework group C1[X(C20H28O2)] Deg. of freedom 144 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 -5.851222 -0.640264 -0.145429 2 6 0 -5.998915 0.566331 -1.069318 3 6 0 -5.233014 1.744914 -0.466886 4 6 0 -3.856078 1.381775 0.048451 5 6 0 -3.420566 0.091088 0.158686 6 6 0 -4.387103 -1.116434 -0.019842 7 6 0 -4.322201 -2.038288 1.222343 8 1 0 -3.350664 -2.514980 1.350179 9 1 0 -4.550072 -1.484966 2.134986 10 1 0 -5.063003 -2.834687 1.119701 11 6 0 -3.991952 -1.936802 -1.275319 12 1 0 -3.903419 -1.304722 -2.158835 13 1 0 -3.031657 -2.434327 -1.135160 14 1 0 -4.737867 -2.708292 -1.482174 15 6 0 -2.028048 -0.279894 0.438290 16 6 0 -0.883718 0.454829 0.283836 17 6 0 0.464380 -0.025389 0.536515 18 6 0 0.672415 -1.405387 1.118291 19 1 0 1.644184 -1.490345 1.599547 20 1 0 -0.097283 -1.627590 1.855904 21 1 0 0.611594 -2.186138 0.355464 22 6 0 1.524839 0.789753 0.204972 23 6 0 2.924160 0.470827 0.286498 24 6 0 3.900728 1.354814 -0.093568 25 6 0 5.351664 1.206565 -0.078716 26 6 0 6.147186 0.087053 -0.106887 27 6 0 5.911903 -1.345452 -0.348587 28 8 0 6.808273 -2.184550 -0.330861 29 8 0 4.622333 -1.702033 -0.629572 30 1 0 4.681792 -2.657122 -0.828349 31 1 0 7.209392 0.250100 -0.002759 32 6 0 6.080280 2.540130 -0.052926 33 1 0 5.654511 3.215703 0.690072 34 1 0 7.142677 2.416333 0.147581 35 1 0 5.972317 3.035389 -1.020841 36 1 0 3.560842 2.345925 -0.390253 37 1 0 3.210155 -0.501559 0.663406 38 1 0 1.273234 1.765572 -0.204632 39 1 0 -0.940324 1.461752 -0.114955 40 1 0 -1.887580 -1.311031 0.740144 41 6 0 -3.025698 2.578634 0.440668 42 1 0 -2.254874 2.329203 1.166702 43 1 0 -2.526032 3.047343 -0.414588 44 1 0 -3.682437 3.344020 0.864554 45 1 0 -5.815948 2.193932 0.349381 46 1 0 -5.111225 2.554463 -1.196175 47 1 0 -5.599925 0.332983 -2.058787 48 1 0 -7.048566 0.828548 -1.208399 49 1 0 -6.219658 -0.359050 0.847436 50 1 0 -6.459264 -1.486599 -0.472118 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6242211 0.0832198 0.0762165 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 386 symmetry adapted basis functions of A symmetry. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1674.9288376381 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 386 RedAO= T EigKep= 1.08D-03 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Lowest energy guess from the checkpoint file: "/scratch/webmo-13362/379053/Gau-2543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.000599 0.001165 -0.005576 Ang= 0.66 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999975 0.000615 -0.001516 0.006944 Ang= 0.82 deg. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -929.393702326 A.U. after 12 cycles NFock= 12 Conv=0.31D-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 ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002931038 0.001521034 0.001766535 2 6 0.002849526 0.001763268 -0.001688035 3 6 0.000997991 0.001347389 -0.003465440 4 6 -0.001515423 0.003583055 -0.004468607 5 6 -0.001216535 0.000840063 0.001608252 6 6 0.002883678 0.002464118 0.002131197 7 6 -0.001870239 -0.000439676 0.003190521 8 1 0.000004642 0.002298752 -0.001679391 9 1 0.002379046 -0.001841303 -0.000329630 10 1 -0.002425616 -0.000849900 -0.001768024 11 6 0.003508994 -0.002534117 -0.000994210 12 1 -0.000686885 0.000010351 0.003369987 13 1 0.001151318 0.003244029 -0.000927507 14 1 -0.002166981 -0.000738038 -0.001722370 15 6 0.005041222 0.002176422 0.004374994 16 6 -0.005922559 -0.000242253 -0.003355883 17 6 0.002603687 0.004941884 0.002758959 18 6 0.000882869 -0.001585150 0.003489830 19 1 0.001095035 0.001092913 -0.002393741 20 1 0.001475036 -0.002057162 -0.003444417 21 1 -0.003094076 0.001324856 0.001363125 22 6 -0.004373709 -0.003453530 -0.004758547 23 6 0.005995758 0.001499840 0.006224712 24 6 -0.006682167 -0.001865424 -0.006468471 25 6 -0.002734924 0.003279616 -0.006337160 26 6 -0.002325320 -0.004128507 0.001651088 27 6 0.001736351 0.001324566 -0.003553035 28 8 0.000227396 -0.011454900 0.008231083 29 8 -0.000695419 0.006021028 -0.002199434 30 1 0.000326191 -0.001713647 0.000295117 31 1 0.003044126 0.003301803 0.000881099 32 6 -0.002545001 -0.001297682 -0.002692784 33 1 0.002772907 -0.002530995 -0.001008766 34 1 0.001870658 0.002269712 -0.000061489 35 1 -0.001178926 0.000784988 0.003911668 36 1 -0.000254408 0.000239840 0.001929737 37 1 -0.000666181 0.001279454 0.000196907 38 1 0.001383751 0.000641506 0.002039836 39 1 -0.000424095 0.001586089 -0.000431637 40 1 0.000680438 -0.000358882 -0.001727623 41 6 -0.002832134 -0.003200233 0.000995592 42 1 0.002645861 -0.001818591 -0.001787538 43 1 -0.001094390 0.001532377 0.002678685 44 1 0.002157287 -0.002030953 0.000595634 45 1 0.001029502 -0.002242941 -0.001205822 46 1 -0.001243790 0.000137685 0.002931162 47 1 -0.002036450 0.002453092 0.001657313 48 1 -0.001398886 -0.003350344 0.000855247 49 1 0.001301282 -0.001956994 -0.001208699 50 1 -0.003591478 -0.001268509 0.000549982 ------------------------------------------------------------------- Cartesian Forces: Max 0.011454900 RMS 0.002787113 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.014071351 RMS 0.002282616 Search for a local minimum. Step number 5 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 ITU= 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00230 0.00378 0.00396 0.00538 Eigenvalues --- 0.00544 0.00661 0.00984 0.01289 0.01667 Eigenvalues --- 0.01776 0.01949 0.02327 0.02510 0.02549 Eigenvalues --- 0.02596 0.02678 0.02741 0.02748 0.02760 Eigenvalues --- 0.02787 0.02793 0.02797 0.02815 0.02827 Eigenvalues --- 0.02835 0.02859 0.02870 0.02930 0.03118 Eigenvalues --- 0.03700 0.04188 0.04733 0.04870 0.05088 Eigenvalues --- 0.05201 0.05203 0.05348 0.05444 0.05591 Eigenvalues --- 0.05817 0.06738 0.06785 0.06820 0.06963 Eigenvalues --- 0.07059 0.07197 0.07235 0.07744 0.07856 Eigenvalues --- 0.08322 0.09693 0.09899 0.12107 0.13346 Eigenvalues --- 0.15249 0.15978 0.15981 0.15984 0.15986 Eigenvalues --- 0.15992 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16001 Eigenvalues --- 0.16010 0.16034 0.16079 0.18985 0.21460 Eigenvalues --- 0.21999 0.22004 0.22010 0.22379 0.23019 Eigenvalues --- 0.23397 0.24030 0.24926 0.24995 0.24996 Eigenvalues --- 0.24997 0.24999 0.25554 0.26840 0.27779 Eigenvalues --- 0.27814 0.27887 0.28553 0.29322 0.29586 Eigenvalues --- 0.30337 0.30616 0.30667 0.31535 0.31820 Eigenvalues --- 0.31892 0.31932 0.32003 0.32048 0.32071 Eigenvalues --- 0.32107 0.32115 0.32126 0.32130 0.32178 Eigenvalues --- 0.32210 0.32227 0.32234 0.32256 0.32293 Eigenvalues --- 0.32330 0.32374 0.32401 0.32484 0.33118 Eigenvalues --- 0.33292 0.33378 0.34028 0.34162 0.34577 Eigenvalues --- 0.41756 0.51981 0.52526 0.53121 0.53528 Eigenvalues --- 0.54810 0.55031 0.55505 0.55886 0.55924 Eigenvalues --- 0.57079 0.61253 1.01822 1.14414 RFO step: Lambda=-6.00481640D-03 EMin= 2.29662361D-03 Quartic linear search produced a step of -0.00552. Iteration 1 RMS(Cart)= 0.13656769 RMS(Int)= 0.00279996 Iteration 2 RMS(Cart)= 0.00656811 RMS(Int)= 0.00009063 Iteration 3 RMS(Cart)= 0.00001241 RMS(Int)= 0.00009035 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009035 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88532 -0.00161 0.00001 -0.00631 -0.00648 2.87884 R2 2.91909 0.00092 0.00000 0.00301 0.00303 2.92213 R3 2.07062 0.00263 0.00001 0.00773 0.00775 2.07836 R4 2.06381 0.00333 0.00002 0.00981 0.00982 2.07363 R5 2.88985 -0.00235 0.00001 -0.00690 -0.00685 2.88300 R6 2.06378 0.00359 0.00001 0.01057 0.01058 2.07436 R7 2.06133 0.00372 0.00002 0.01101 0.01103 2.07237 R8 2.86179 -0.00030 0.00000 -0.00040 -0.00035 2.86144 R9 2.07674 0.00265 0.00001 0.00781 0.00782 2.08456 R10 2.07187 0.00280 0.00001 0.00827 0.00828 2.08015 R11 2.58257 0.00122 0.00000 0.00315 0.00318 2.58575 R12 2.85082 0.00097 0.00001 0.00302 0.00303 2.85384 R13 2.94226 -0.00161 0.00000 -0.00536 -0.00532 2.93694 R14 2.77405 0.00053 -0.00013 0.00299 0.00285 2.77690 R15 2.92575 0.00035 0.00000 0.00116 0.00116 2.92691 R16 2.93083 -0.00134 0.00000 -0.00464 -0.00464 2.92619 R17 2.05925 0.00273 0.00002 0.00793 0.00795 2.06720 R18 2.06232 0.00301 0.00002 0.00878 0.00880 2.07112 R19 2.06454 0.00308 0.00001 0.00900 0.00901 2.07355 R20 2.05968 0.00336 0.00002 0.00983 0.00985 2.06953 R21 2.06088 0.00348 0.00002 0.01021 0.01023 2.07110 R22 2.06523 0.00275 0.00002 0.00803 0.00804 2.07328 R23 2.58635 -0.00703 0.00002 -0.01132 -0.01130 2.57505 R24 2.04762 0.00119 0.00001 0.00325 0.00327 2.05089 R25 2.74617 -0.00220 -0.00010 -0.00228 -0.00238 2.74379 R26 2.04940 -0.00084 0.00002 -0.00288 -0.00287 2.04653 R27 2.85726 0.00051 0.00001 0.00172 0.00173 2.85899 R28 2.60409 -0.00674 0.00003 -0.01089 -0.01086 2.59323 R29 2.05552 0.00237 0.00002 0.00671 0.00672 2.06224 R30 2.05788 0.00362 0.00002 0.01059 0.01060 2.06848 R31 2.06593 0.00331 0.00001 0.00966 0.00967 2.07560 R32 2.71652 -0.00334 -0.00009 -0.00436 -0.00444 2.71207 R33 2.05564 0.00194 0.00001 0.00547 0.00549 2.06113 R34 2.59076 -0.01012 0.00002 -0.01629 -0.01628 2.57449 R35 2.04352 0.00044 0.00003 0.00052 0.00055 2.04407 R36 2.75629 -0.00340 -0.00013 -0.00391 -0.00404 2.75225 R37 2.05785 0.00149 0.00002 0.00425 0.00427 2.06212 R38 2.59585 -0.00881 -0.00001 -0.01424 -0.01425 2.58160 R39 2.87210 0.00070 0.00003 0.00227 0.00230 2.87440 R40 2.78108 -0.00416 -0.00013 -0.00573 -0.00586 2.77522 R41 2.04030 0.00449 0.00001 0.01270 0.01271 2.05301 R42 2.32050 -0.01407 0.00003 -0.01339 -0.01336 2.30715 R43 2.58353 -0.00258 0.00001 -0.00412 -0.00411 2.57942 R44 1.84695 -0.00113 -0.00001 -0.00205 -0.00206 1.84489 R45 2.06121 0.00370 0.00002 0.01094 0.01096 2.07217 R46 2.05643 0.00284 0.00002 0.00827 0.00829 2.06472 R47 2.06474 0.00415 0.00001 0.01229 0.01230 2.07704 R48 2.05582 0.00200 0.00003 0.00557 0.00560 2.06141 R49 2.07080 0.00308 0.00001 0.00905 0.00906 2.07986 R50 2.06733 0.00278 0.00002 0.00817 0.00819 2.07552 A1 1.96544 0.00025 0.00000 -0.00116 -0.00120 1.96424 A2 1.88910 0.00061 -0.00002 0.00259 0.00256 1.89165 A3 1.95794 -0.00191 -0.00001 -0.01412 -0.01406 1.94388 A4 1.90091 -0.00037 0.00001 0.00214 0.00214 1.90305 A5 1.88930 0.00134 0.00002 0.00993 0.00995 1.89924 A6 1.85744 0.00009 -0.00001 0.00104 0.00099 1.85842 A7 1.89888 -0.00118 -0.00002 -0.00955 -0.00957 1.88930 A8 1.92201 0.00076 0.00000 0.00678 0.00676 1.92877 A9 1.93928 -0.00019 0.00000 -0.00389 -0.00388 1.93540 A10 1.91624 0.00033 0.00002 0.00579 0.00581 1.92205 A11 1.92506 0.00051 -0.00001 0.00007 0.00001 1.92507 A12 1.86231 -0.00018 0.00000 0.00128 0.00128 1.86359 A13 1.98737 0.00142 0.00000 0.00532 0.00531 1.99267 A14 1.91966 -0.00053 -0.00001 -0.00300 -0.00286 1.91680 A15 1.94192 -0.00153 -0.00003 -0.01135 -0.01153 1.93039 A16 1.90447 -0.00038 -0.00001 -0.00037 -0.00042 1.90405 A17 1.87802 0.00029 0.00001 0.00488 0.00497 1.88298 A18 1.82482 0.00067 0.00004 0.00470 0.00470 1.82951 A19 2.14559 -0.00012 0.00002 -0.00218 -0.00229 2.14330 A20 1.98090 -0.00840 -0.00002 -0.03251 -0.03264 1.94826 A21 2.15663 0.00851 0.00000 0.03435 0.03417 2.19080 A22 2.12396 -0.00170 -0.00003 -0.00907 -0.00911 2.11485 A23 2.16076 0.00841 -0.00003 0.03534 0.03528 2.19605 A24 1.99843 -0.00672 0.00006 -0.02635 -0.02629 1.97214 A25 1.93761 0.00098 0.00002 0.00920 0.00919 1.94680 A26 1.86346 -0.00102 -0.00001 -0.00578 -0.00596 1.85751 A27 1.91636 0.00031 -0.00001 0.00029 0.00040 1.91677 A28 1.92172 0.00090 0.00000 0.01094 0.01095 1.93267 A29 1.92292 -0.00127 0.00000 -0.01093 -0.01093 1.91199 A30 1.90059 0.00011 -0.00001 -0.00366 -0.00366 1.89693 A31 1.97356 0.00056 0.00001 0.00302 0.00303 1.97659 A32 1.93940 -0.00050 0.00001 -0.00232 -0.00232 1.93708 A33 1.90735 0.00054 0.00001 0.00277 0.00278 1.91013 A34 1.88583 0.00004 -0.00002 0.00088 0.00086 1.88669 A35 1.87201 -0.00070 -0.00002 -0.00505 -0.00507 1.86694 A36 1.88239 0.00002 0.00000 0.00049 0.00049 1.88289 A37 1.94995 -0.00028 0.00001 -0.00168 -0.00168 1.94827 A38 1.94081 0.00013 0.00002 0.00083 0.00085 1.94165 A39 1.93128 -0.00029 0.00001 -0.00173 -0.00172 1.92956 A40 1.87258 0.00008 -0.00001 0.00045 0.00045 1.87302 A41 1.88746 0.00027 -0.00001 0.00132 0.00130 1.88876 A42 1.87892 0.00012 -0.00002 0.00100 0.00098 1.87990 A43 2.26007 0.00568 -0.00003 0.02641 0.02630 2.28637 A44 2.00042 -0.00266 0.00005 -0.01282 -0.01286 1.98756 A45 2.01962 -0.00307 -0.00001 -0.01545 -0.01555 2.00408 A46 2.18782 -0.00056 0.00004 -0.00191 -0.00188 2.18594 A47 2.09011 0.00136 -0.00007 0.00744 0.00736 2.09748 A48 2.00333 -0.00082 0.00002 -0.00601 -0.00599 1.99734 A49 2.08995 -0.00022 0.00001 -0.00132 -0.00131 2.08864 A50 2.06756 -0.00282 0.00002 -0.01023 -0.01022 2.05734 A51 2.12537 0.00305 -0.00003 0.01170 0.01166 2.13703 A52 1.94383 0.00199 0.00002 0.01060 0.01062 1.95446 A53 1.92795 0.00159 0.00002 0.00949 0.00952 1.93747 A54 1.95592 -0.00255 -0.00002 -0.01388 -0.01386 1.94207 A55 1.89213 -0.00217 -0.00008 -0.01405 -0.01416 1.87797 A56 1.87826 0.00018 0.00000 0.00038 0.00041 1.87867 A57 1.86250 0.00086 0.00005 0.00688 0.00697 1.86947 A58 2.21959 0.00022 0.00001 0.00254 0.00250 2.22209 A59 2.03000 0.00158 0.00000 0.00880 0.00876 2.03876 A60 2.03256 -0.00177 -0.00001 -0.01058 -0.01064 2.02191 A61 2.13485 -0.00034 0.00007 -0.00130 -0.00122 2.13362 A62 2.06770 0.00092 0.00001 0.00489 0.00489 2.07259 A63 2.08063 -0.00058 -0.00008 -0.00359 -0.00367 2.07696 A64 2.26560 -0.00160 -0.00012 -0.00430 -0.00443 2.26116 A65 2.02645 0.00140 0.00004 0.00532 0.00536 2.03181 A66 1.98861 0.00017 0.00009 -0.00144 -0.00135 1.98726 A67 2.28991 -0.00209 -0.00021 -0.00400 -0.00421 2.28570 A68 1.96913 -0.00028 0.00012 -0.00278 -0.00266 1.96646 A69 2.02395 0.00238 0.00009 0.00691 0.00699 2.03094 A70 2.35191 -0.00379 -0.00022 -0.01222 -0.01245 2.33945 A71 2.03164 0.00107 0.00010 0.00173 0.00182 2.03345 A72 1.89665 0.00271 0.00013 0.01109 0.01121 1.90786 A73 2.14846 -0.00237 -0.00001 -0.00963 -0.00968 2.13878 A74 2.02465 0.00510 0.00001 0.01978 0.01975 2.04440 A75 2.10981 -0.00275 0.00001 -0.01051 -0.01054 2.09926 A76 1.81243 0.00222 -0.00005 0.01227 0.01222 1.82465 A77 1.94753 -0.00048 0.00000 -0.00279 -0.00279 1.94473 A78 1.95124 0.00087 0.00002 0.00397 0.00398 1.95523 A79 1.91274 0.00032 0.00002 0.00309 0.00311 1.91585 A80 1.90290 -0.00063 -0.00005 -0.00575 -0.00580 1.89710 A81 1.85889 0.00051 0.00004 0.00499 0.00502 1.86391 A82 1.88731 -0.00061 -0.00002 -0.00352 -0.00355 1.88376 A83 1.96234 0.00121 0.00002 0.00814 0.00815 1.97049 A84 1.96862 -0.00150 -0.00002 -0.00576 -0.00579 1.96283 A85 1.90219 0.00105 0.00002 0.00241 0.00243 1.90462 A86 1.87115 0.00121 0.00003 0.01265 0.01267 1.88382 A87 1.90411 -0.00213 -0.00007 -0.01736 -0.01741 1.88670 A88 1.85135 0.00001 0.00002 -0.00124 -0.00122 1.85013 D1 -1.10429 0.00012 0.00000 -0.00280 -0.00272 -1.10701 D2 0.99666 0.00025 0.00001 0.00247 0.00251 0.99917 D3 3.05627 0.00038 0.00002 0.00593 0.00596 3.06223 D4 0.99814 0.00023 0.00000 0.00090 0.00094 0.99908 D5 3.09910 0.00036 0.00001 0.00617 0.00616 3.10526 D6 -1.12448 0.00049 0.00002 0.00963 0.00961 -1.11486 D7 3.04224 -0.00038 -0.00003 -0.00437 -0.00436 3.03787 D8 -1.14000 -0.00026 -0.00001 0.00090 0.00087 -1.13913 D9 0.91962 -0.00012 -0.00001 0.00435 0.00431 0.92393 D10 0.76548 0.00030 0.00001 -0.00829 -0.00829 0.75719 D11 2.86031 0.00131 0.00002 0.00665 0.00659 2.86690 D12 -1.36509 0.00103 0.00000 -0.00082 -0.00089 -1.36598 D13 -1.33015 -0.00038 0.00003 -0.01226 -0.01220 -1.34235 D14 0.76468 0.00064 0.00003 0.00268 0.00269 0.76737 D15 2.82246 0.00035 0.00001 -0.00479 -0.00479 2.81767 D16 2.94031 -0.00100 0.00002 -0.01992 -0.01990 2.92042 D17 -1.24804 0.00001 0.00002 -0.00498 -0.00501 -1.25305 D18 0.80974 -0.00027 0.00001 -0.01246 -0.01249 0.79725 D19 0.78280 0.00057 0.00000 0.01943 0.01938 0.80218 D20 -1.36086 0.00044 0.00001 0.01838 0.01830 -1.34256 D21 2.90870 0.00083 -0.00001 0.02111 0.02098 2.92968 D22 -1.32171 0.00018 -0.00001 0.01353 0.01354 -1.30817 D23 2.81781 0.00004 0.00001 0.01247 0.01246 2.83027 D24 0.80419 0.00043 -0.00001 0.01520 0.01514 0.81933 D25 2.91406 -0.00010 -0.00002 0.00844 0.00845 2.92251 D26 0.77040 -0.00024 0.00000 0.00738 0.00737 0.77777 D27 -1.24322 0.00016 -0.00002 0.01011 0.01004 -1.23318 D28 -0.17000 -0.00046 0.00001 -0.01530 -0.01522 -0.18522 D29 2.98366 0.00020 -0.00001 0.01491 0.01432 2.99798 D30 1.98196 -0.00042 -0.00001 -0.01573 -0.01552 1.96644 D31 -1.14757 0.00024 -0.00003 0.01449 0.01402 -1.13355 D32 -2.33088 0.00032 0.00003 -0.00794 -0.00768 -2.33857 D33 0.82278 0.00098 0.00002 0.02227 0.02185 0.84463 D34 -0.17598 -0.00014 -0.00001 -0.00389 -0.00390 -0.17987 D35 2.95608 -0.00033 0.00000 -0.01406 -0.01414 2.94194 D36 2.95234 -0.00099 0.00001 -0.03763 -0.03814 2.91420 D37 -0.19879 -0.00118 0.00002 -0.04780 -0.04839 -0.24718 D38 2.72206 -0.00189 0.00003 -0.07596 -0.07600 2.64606 D39 -1.44267 -0.00050 0.00007 -0.05755 -0.05752 -1.50019 D40 0.60862 -0.00071 0.00009 -0.06101 -0.06097 0.54766 D41 -0.40739 -0.00116 0.00001 -0.04524 -0.04518 -0.45257 D42 1.71107 0.00023 0.00006 -0.02682 -0.02671 1.68437 D43 -2.52082 0.00002 0.00008 -0.03028 -0.03015 -2.55097 D44 -0.12414 0.00041 0.00000 0.01605 0.01600 -0.10814 D45 -2.18396 0.00050 0.00001 0.01063 0.01060 -2.17337 D46 2.00261 0.00060 0.00001 0.01516 0.01518 2.01780 D47 3.02616 0.00051 -0.00001 0.02502 0.02472 3.05088 D48 0.96634 0.00060 0.00000 0.01960 0.01931 0.98565 D49 -1.13027 0.00070 0.00000 0.02413 0.02390 -1.10637 D50 -0.34502 -0.00350 0.00017 -0.09742 -0.09724 -0.44226 D51 2.88543 -0.00249 0.00016 -0.06959 -0.06940 2.81603 D52 2.78765 -0.00366 0.00018 -0.10687 -0.10671 2.68095 D53 -0.26509 -0.00265 0.00017 -0.07903 -0.07887 -0.34395 D54 3.04022 -0.00064 0.00000 -0.02440 -0.02433 3.01589 D55 -1.11873 -0.00055 -0.00001 -0.02280 -0.02275 -1.14147 D56 0.95652 -0.00048 0.00000 -0.02186 -0.02179 0.93472 D57 -1.13793 0.00043 0.00002 -0.01060 -0.01060 -1.14854 D58 0.98630 0.00052 0.00001 -0.00900 -0.00902 0.97728 D59 3.06155 0.00059 0.00002 -0.00806 -0.00807 3.05348 D60 0.97212 -0.00050 0.00001 -0.01961 -0.01964 0.95248 D61 3.09635 -0.00041 0.00001 -0.01801 -0.01805 3.07830 D62 -1.11159 -0.00035 0.00002 -0.01707 -0.01710 -1.12869 D63 1.22889 0.00004 0.00005 -0.05210 -0.05200 1.17689 D64 -2.96254 0.00004 0.00006 -0.05210 -0.05199 -3.01453 D65 -0.87525 0.00008 0.00006 -0.05145 -0.05135 -0.92660 D66 -0.91040 -0.00056 0.00003 -0.05659 -0.05656 -0.96696 D67 1.18135 -0.00056 0.00004 -0.05659 -0.05655 1.12480 D68 -3.01454 -0.00052 0.00003 -0.05594 -0.05590 -3.07045 D69 -3.01972 -0.00095 0.00003 -0.06099 -0.06101 -3.08073 D70 -0.92797 -0.00095 0.00004 -0.06099 -0.06100 -0.98897 D71 1.15933 -0.00091 0.00004 -0.06034 -0.06036 1.09897 D72 -3.09214 0.00009 0.00003 0.00175 0.00179 -3.09035 D73 -0.02068 -0.00028 0.00001 -0.00719 -0.00721 -0.02789 D74 -0.04021 -0.00090 0.00005 -0.02620 -0.02612 -0.06633 D75 3.03126 -0.00128 0.00002 -0.03514 -0.03512 2.99614 D76 -0.08764 -0.00026 -0.00001 -0.00807 -0.00803 -0.09567 D77 3.02768 -0.00005 -0.00003 -0.00134 -0.00138 3.02630 D78 3.12101 0.00002 0.00002 0.00001 0.00004 3.12105 D79 -0.04685 0.00023 0.00000 0.00673 0.00669 -0.04017 D80 -2.76107 -0.00030 0.00005 -0.02997 -0.02993 -2.79100 D81 -0.65736 -0.00065 -0.00003 -0.03427 -0.03426 -0.69162 D82 1.41692 -0.00016 0.00004 -0.02827 -0.02821 1.38871 D83 0.40770 -0.00042 0.00007 -0.03658 -0.03655 0.37115 D84 2.51140 -0.00078 0.00000 -0.04088 -0.04087 2.47053 D85 -1.69750 -0.00028 0.00007 -0.03488 -0.03483 -1.73233 D86 -3.06101 -0.00095 0.00015 -0.02818 -0.02807 -3.08908 D87 0.02953 -0.00033 0.00010 -0.00983 -0.00968 0.01985 D88 0.05375 -0.00079 0.00013 -0.02152 -0.02144 0.03231 D89 -3.13890 -0.00017 0.00008 -0.00317 -0.00305 3.14123 D90 3.12127 0.00038 -0.00004 0.00903 0.00894 3.13022 D91 -0.02228 0.00029 0.00001 0.00803 0.00800 -0.01428 D92 0.03080 -0.00032 0.00001 -0.00984 -0.00978 0.02102 D93 -3.11276 -0.00042 0.00007 -0.01083 -0.01072 -3.12348 D94 3.13963 -0.00142 0.00018 -0.03709 -0.03691 3.10272 D95 0.07985 -0.00101 0.00004 -0.03032 -0.03027 0.04958 D96 0.00002 -0.00132 0.00013 -0.03609 -0.03597 -0.03596 D97 -3.05976 -0.00091 -0.00001 -0.02933 -0.02934 -3.08910 D98 0.41453 0.00030 -0.00025 0.00113 0.00089 0.41543 D99 -2.74912 0.00054 -0.00028 0.00924 0.00894 -2.74017 D100 -2.80744 -0.00005 -0.00011 -0.00526 -0.00534 -2.81278 D101 0.31210 0.00019 -0.00014 0.00286 0.00270 0.31480 D102 0.18108 -0.00072 -0.00021 -0.02608 -0.02629 0.15479 D103 -3.05494 -0.00048 -0.00013 -0.01595 -0.01609 -3.07103 D104 -2.93790 -0.00094 -0.00018 -0.03429 -0.03447 -2.97237 D105 0.10927 -0.00070 -0.00010 -0.02417 -0.02428 0.08499 D106 0.81632 0.00059 0.00003 0.02980 0.02982 0.84614 D107 2.95262 0.00005 -0.00003 0.02319 0.02315 2.97577 D108 -1.23827 0.00006 -0.00003 0.02338 0.02334 -1.21493 D109 -2.34373 0.00074 0.00000 0.03646 0.03647 -2.30726 D110 -0.20743 0.00020 -0.00006 0.02985 0.02980 -0.17762 D111 1.88486 0.00020 -0.00006 0.03004 0.02999 1.91485 D112 3.13171 -0.00036 0.00003 -0.00711 -0.00708 3.12463 D113 0.01496 0.00051 -0.00012 0.00949 0.00937 0.02434 D114 0.07937 -0.00055 -0.00005 -0.01643 -0.01648 0.06289 D115 -3.03737 0.00033 -0.00020 0.00018 -0.00003 -3.03740 D116 3.06297 0.00014 -0.00003 0.01109 0.01106 3.07402 D117 -0.05437 0.00099 -0.00018 0.02730 0.02712 -0.02725 Item Value Threshold Converged? Maximum Force 0.014071 0.000450 NO RMS Force 0.002283 0.000300 NO Maximum Displacement 0.634118 0.001800 NO RMS Displacement 0.137571 0.001200 NO Predicted change in Energy=-3.402673D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.049676 -0.209350 -0.041753 2 6 0 0.076000 -0.427470 1.460721 3 6 0 1.558992 -0.446362 1.818336 4 6 0 2.363750 0.669081 1.185105 5 6 0 1.861772 1.480946 0.204698 6 6 0 0.509239 1.160756 -0.490679 7 6 0 0.688436 1.078634 -2.026938 8 1 0 0.962663 2.035122 -2.481446 9 1 0 1.455289 0.342516 -2.293888 10 1 0 -0.255952 0.763829 -2.488504 11 6 0 -0.515328 2.276540 -0.169657 12 1 0 -0.633110 2.417956 0.909917 13 1 0 -0.201229 3.237765 -0.592223 14 1 0 -1.497436 2.031001 -0.592587 15 6 0 2.482126 2.718328 -0.288655 16 6 0 3.343941 3.586985 0.310967 17 6 0 3.838187 4.818212 -0.278919 18 6 0 3.491702 5.153398 -1.712972 19 1 0 4.179995 5.885184 -2.139181 20 1 0 3.526172 4.259791 -2.344169 21 1 0 2.476753 5.565782 -1.791755 22 6 0 4.591905 5.650351 0.510128 23 6 0 5.127800 6.934143 0.157422 24 6 0 5.856061 7.683052 1.031948 25 6 0 6.505432 8.971390 0.832761 26 6 0 6.250683 9.974287 -0.059202 27 6 0 5.172758 10.234882 -1.021960 28 8 0 5.145319 11.234416 -1.722498 29 8 0 4.153822 9.328256 -1.076192 30 1 0 3.522165 9.707348 -1.716827 31 1 0 6.933143 10.819486 -0.046454 32 6 0 7.644150 9.211604 1.812180 33 1 0 8.318309 8.348228 1.862189 34 1 0 8.228341 10.097515 1.552061 35 1 0 7.239868 9.357856 2.823730 36 1 0 6.054413 7.234781 2.006875 37 1 0 4.948403 7.317148 -0.838140 38 1 0 4.786133 5.318069 1.530663 39 1 0 3.659034 3.422211 1.333909 40 1 0 2.113843 3.038154 -1.258147 41 6 0 3.771649 0.717822 1.729269 42 1 0 4.489419 1.121897 1.014084 43 1 0 3.844744 1.309969 2.654130 44 1 0 4.090227 -0.299170 1.994854 45 1 0 2.000232 -1.416359 1.533302 46 1 0 1.695289 -0.384553 2.908885 47 1 0 -0.434745 0.374166 2.009786 48 1 0 -0.399611 -1.369110 1.760298 49 1 0 0.504088 -1.008548 -0.555791 50 1 0 -1.092911 -0.291454 -0.371941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523417 0.000000 3 C 2.470611 1.525619 0.000000 4 C 2.846303 2.551898 1.514209 0.000000 5 C 2.563488 2.899763 2.531801 1.368321 0.000000 6 C 1.546322 2.553061 3.002726 2.547392 1.554161 7 C 2.478845 3.848012 4.227247 3.645769 2.553189 8 H 3.466207 4.731935 5.000150 4.156045 2.886326 9 H 2.764342 4.073378 4.188492 3.610448 2.775641 10 H 2.641253 4.138328 4.827779 4.513005 3.500335 11 C 2.532358 3.212393 3.958424 3.564883 2.534505 12 H 2.854612 2.983734 3.719524 3.480727 2.756766 13 H 3.494078 4.210152 4.741515 4.041800 2.824441 14 H 2.723711 3.568733 4.614286 4.463605 3.496070 15 C 3.878438 4.329642 3.912397 2.526934 1.469473 16 C 5.104234 5.302567 4.661126 3.199853 2.577502 17 C 6.359882 6.685624 6.108105 4.640325 3.908637 18 C 6.640286 7.272237 6.896580 5.457126 4.452082 19 H 7.709259 8.345758 7.913285 6.446500 5.501386 20 H 6.169362 6.953509 6.583625 5.167223 4.121763 21 H 6.541980 7.229196 7.072547 5.731679 4.588018 22 C 7.495662 7.631313 6.933966 5.498484 4.993080 23 C 8.824705 9.022894 8.364621 6.924386 6.356613 24 C 9.915672 9.968626 9.228790 7.836803 7.423261 25 C 11.314602 11.404846 10.683290 9.284720 8.835429 26 C 11.975027 12.191530 11.581322 10.160876 9.563943 27 C 11.718217 12.075860 11.628222 10.211083 9.439211 28 O 12.679615 13.108411 12.721628 11.305644 10.470240 29 O 10.474034 10.873764 10.519248 9.126836 8.274929 30 H 10.672620 11.166351 10.929284 9.563127 8.609463 31 H 13.053543 13.258431 12.620549 11.199411 10.629685 32 C 12.303918 12.260186 11.415143 10.062333 9.786877 33 H 12.119418 12.046148 11.092118 9.740868 9.570460 34 H 13.315302 13.313313 12.478960 11.109611 10.797863 35 H 12.364460 12.203745 11.375669 10.097348 9.890852 36 H 9.842351 9.733951 8.901928 7.576591 7.343889 37 H 9.069906 9.434202 8.877897 7.414226 6.684015 38 H 7.510652 7.429768 6.612553 5.253612 5.003357 39 H 5.369843 5.260633 4.428398 3.046249 2.876418 40 H 4.087384 4.853411 4.681288 3.412395 2.151361 41 C 4.312619 3.878354 2.501820 1.510189 2.560137 42 H 4.846689 4.698754 3.419599 2.180083 2.772824 43 H 4.974195 4.318141 3.001318 2.182227 3.156125 44 H 4.614611 4.051639 2.541647 2.138675 3.367415 45 H 2.853032 2.164680 1.103101 2.145331 3.190413 46 H 3.432472 2.172813 1.100770 2.128004 3.289442 47 H 2.167390 1.097703 2.164465 2.932345 3.123667 48 H 2.171378 1.096648 2.165862 3.481555 3.956837 49 H 1.099821 2.141783 2.658074 3.050163 2.935852 50 H 1.097317 2.177959 3.442950 3.910949 3.493432 6 7 8 9 10 6 C 0.000000 7 C 1.548854 0.000000 8 H 2.221095 1.093914 0.000000 9 H 2.194559 1.095991 1.772787 0.000000 10 H 2.175861 1.097275 1.761038 1.773055 0.000000 11 C 1.548472 2.516649 2.754471 3.483696 2.780758 12 H 2.201632 3.487892 3.767545 4.351233 3.798374 13 H 2.197508 2.740759 2.523918 3.744620 3.117568 14 H 2.189625 2.782518 3.101596 3.803156 2.596441 15 C 2.521731 2.987901 2.753883 3.274116 4.019511 16 C 3.816380 4.336973 3.984512 4.569339 5.363438 17 C 4.950123 5.192393 4.567861 5.456203 6.171082 18 C 5.131303 4.955863 4.087816 5.256332 5.823631 19 H 6.205822 5.941928 5.029051 6.178117 6.784388 20 H 4.705457 4.274710 3.396995 4.431267 5.152382 21 H 4.996815 4.836102 3.903037 5.345843 5.568831 22 C 6.150304 6.524904 5.932183 6.773033 7.508102 23 C 7.421801 7.665923 6.950712 7.933839 8.605723 24 C 8.570136 8.926336 8.257626 9.182126 9.880582 25 C 9.935383 10.213272 9.477240 10.475560 11.140519 26 C 10.527519 10.674419 9.841786 10.989114 11.535611 27 C 10.216184 10.244804 9.332259 10.644072 11.014648 28 O 11.157474 11.094882 10.133983 11.514178 11.806509 29 O 8.962916 8.998282 8.083813 9.460887 9.736022 30 H 9.144692 9.087403 8.123961 9.607552 9.739413 31 H 11.608399 11.738947 10.896828 12.034315 12.600116 32 C 11.001194 11.369520 10.704176 11.568168 12.339870 33 H 10.870938 11.233310 10.622052 11.334259 12.246206 34 H 11.984280 12.288190 11.578490 12.483011 13.244888 35 H 11.112116 11.618768 11.007753 11.871298 12.580319 36 H 8.595377 9.108431 8.550287 9.335514 10.094669 37 H 7.597898 7.647197 6.818091 7.935145 8.529653 38 H 6.297689 6.886251 6.441559 7.104776 7.894138 39 H 4.285383 5.060840 4.873537 5.244227 6.083169 40 H 2.586191 2.542154 1.956463 2.961911 3.507457 41 C 3.970853 4.872934 5.230277 4.657485 5.832091 42 H 4.255309 4.867974 5.048834 4.555882 5.908881 43 H 4.586685 5.650504 5.933496 5.579278 6.600049 44 H 4.597036 5.444754 5.938673 5.074245 6.334014 45 H 3.600150 4.541047 5.395134 4.247115 5.100834 46 H 3.918129 5.245667 5.953758 5.258809 5.853027 47 H 2.786065 4.248877 4.988256 4.700515 4.518674 48 H 3.506156 4.638799 5.606869 4.775640 4.756299 49 H 2.170287 2.560193 3.630753 2.398153 2.730267 50 H 2.165618 2.790942 3.753446 3.254093 2.508777 11 12 13 14 15 11 C 0.000000 12 H 1.095149 0.000000 13 H 1.095981 1.764945 0.000000 14 H 1.097130 1.776038 1.770997 0.000000 15 C 3.032173 3.351342 2.749975 4.049902 0.000000 16 C 4.103928 4.188354 3.675042 5.164923 1.362658 17 C 5.042334 5.212203 4.348891 6.027919 2.499701 18 C 5.168600 5.601452 4.308535 5.991338 2.996246 19 H 6.240786 6.669682 5.347620 7.034196 4.041805 20 H 4.999551 5.592947 4.243510 5.768204 2.773315 21 H 4.733166 5.184505 3.745681 5.452234 3.219834 22 C 6.158615 6.157028 5.478128 7.169083 3.699456 23 C 7.324285 7.358688 6.528686 8.276296 4.997166 24 C 8.442087 8.357360 7.686954 9.415875 6.146211 25 C 9.752792 9.690833 8.937804 10.688616 7.519664 26 C 10.249215 10.267616 9.343019 11.109169 8.179462 27 C 9.819163 9.926963 8.833123 10.582037 8.017220 28 O 10.709705 10.865073 9.685532 11.406390 9.037270 29 O 8.505849 8.637800 7.502985 9.242322 6.863375 30 H 8.597208 8.792117 7.548768 9.240487 7.208866 31 H 11.334762 11.346741 10.424952 12.190586 9.246565 32 C 10.890357 10.746198 10.149773 11.870660 8.557022 33 H 10.909947 10.779743 10.233450 11.928207 8.389453 34 H 11.856801 11.743649 11.077535 12.816353 9.532031 35 H 10.920095 10.668115 10.222239 11.903550 8.741074 36 H 8.513692 8.314331 7.865400 9.532416 6.199116 37 H 7.463709 7.629618 6.574234 8.339813 5.247246 38 H 6.344090 6.177716 5.805867 7.402448 3.921354 39 H 4.582420 4.428409 4.318059 5.677679 2.124447 40 H 2.945744 3.553998 2.417200 3.807711 1.085282 41 C 4.941021 4.792045 5.246255 5.905820 3.120402 42 H 5.270858 5.284972 5.390668 6.265006 2.876621 43 H 5.283773 4.931642 5.533995 6.292849 3.535560 44 H 5.703554 5.556058 6.133471 6.583808 4.111654 45 H 4.781800 4.693088 5.570023 5.351390 4.543940 46 H 4.630947 4.155885 5.382910 5.318713 4.524516 47 H 2.894044 2.329407 3.876232 3.262937 4.391590 48 H 4.126606 3.888385 5.176582 4.278089 5.404606 49 H 3.461229 3.896466 4.304645 3.639548 4.227718 50 H 2.639908 3.032405 3.646781 2.367726 4.674037 16 17 18 19 20 16 C 0.000000 17 C 1.451952 0.000000 18 C 2.563554 1.512914 0.000000 19 H 3.461782 2.171598 1.091289 0.000000 20 H 2.745109 2.162046 1.094592 1.763919 0.000000 21 H 3.014812 2.168188 1.098358 1.767416 1.764102 22 C 2.419619 1.372276 2.529739 2.691403 3.349097 23 C 3.795945 2.516080 3.057162 2.696856 3.996915 24 C 4.858839 3.741322 4.418588 4.012179 5.342776 25 C 6.265709 5.059538 5.490026 4.874912 6.416233 26 C 7.027360 5.696799 5.795506 5.033370 6.730490 27 C 7.022521 5.627922 5.396751 4.599307 6.337286 28 O 8.115610 6.705236 6.301850 5.451583 7.187037 29 O 5.961737 4.590835 4.274731 3.603522 5.262228 30 H 6.450004 5.105987 4.554053 3.901289 5.483562 31 H 8.082029 6.756336 6.835594 6.025501 7.740578 32 C 7.237525 6.177374 6.792536 6.219219 7.665079 33 H 7.058332 6.092359 6.803296 6.261244 7.574518 34 H 8.233145 7.106123 7.585544 6.910723 8.448078 35 H 7.402376 6.465774 7.232418 6.786218 8.154077 36 H 4.850689 3.997039 4.973620 4.746012 5.845866 37 H 4.220054 2.791055 2.751203 2.081749 3.693006 38 H 2.562075 2.103104 3.496260 3.762549 4.209724 39 H 1.082979 2.140590 3.508345 4.289521 3.774579 40 H 2.067964 2.664743 2.565077 3.626402 2.160211 41 C 3.229026 4.566228 5.621541 6.467866 5.403582 42 H 2.807696 3.969723 4.968428 5.720816 4.695965 43 H 3.305453 4.572810 5.828222 6.634819 5.812567 44 H 4.300538 5.605459 6.620930 7.439392 6.318972 45 H 5.322886 6.747748 7.478268 8.458785 7.041445 46 H 5.023978 6.467061 7.433543 8.424153 7.246837 47 H 5.242773 6.576144 7.219209 8.299463 7.052934 48 H 6.377900 7.771762 8.351588 9.423561 7.996433 49 H 5.471285 6.718929 6.945105 7.971384 6.331404 50 H 5.932479 7.101624 7.243167 8.311290 6.777864 21 22 23 24 25 21 H 0.000000 22 C 3.127249 0.000000 23 C 3.563672 1.435168 0.000000 24 C 4.886293 2.449951 1.362360 0.000000 25 C 5.892072 3.846424 2.550359 1.456426 0.000000 26 C 6.056336 4.666058 3.248117 2.568286 1.366124 27 C 5.446239 4.868532 3.505401 3.346234 2.610062 28 O 6.265736 6.039260 4.693266 4.550199 3.674308 29 O 4.181005 4.029306 2.863950 3.169948 3.049840 30 H 4.272127 4.750041 3.712349 4.135288 3.992733 31 H 7.106820 5.701853 4.289139 3.487159 2.090792 32 C 7.278899 4.867655 3.775853 2.478406 1.521066 33 H 7.430820 4.795069 3.883968 2.682242 2.175908 34 H 8.049750 5.838369 4.643844 3.424597 2.180359 35 H 7.640013 5.109800 4.176651 2.816092 2.157014 36 H 5.478577 2.624805 2.090328 1.091225 2.144242 37 H 3.175802 2.173276 1.081674 2.110677 2.820066 38 H 4.053771 1.090701 2.148075 2.643219 4.097538 39 H 3.970196 2.552150 3.984352 4.803422 6.256718 40 H 2.608706 4.011379 5.125086 6.389351 7.672108 41 C 6.130015 5.146743 6.553816 7.303797 8.740634 42 H 5.627759 4.557562 5.909620 6.701998 8.106277 43 H 6.304700 4.898359 6.285788 6.876995 8.312282 44 H 7.165150 6.152471 7.534822 8.231721 9.650232 45 H 7.748121 7.596187 9.022506 9.895355 11.344291 46 H 7.623201 7.110872 8.539087 9.269367 10.722941 47 H 7.062678 7.440048 8.798095 9.692792 11.111423 48 H 8.305617 8.703504 10.102747 11.027490 12.468596 49 H 6.974298 7.885897 9.218120 10.329977 11.727889 50 H 7.004683 8.270443 9.549175 10.670139 12.041031 26 27 28 29 30 26 C 0.000000 27 C 1.468583 0.000000 28 O 2.361421 1.220890 0.000000 29 O 2.418357 1.364970 2.243707 0.000000 30 H 3.203714 1.866973 2.228587 0.976276 0.000000 31 H 1.086405 2.095789 2.485479 3.317944 3.957495 32 C 2.454691 3.897079 4.778061 4.531963 5.448891 33 H 3.257436 4.666076 5.589984 5.190133 6.136738 34 H 2.553916 3.997630 4.638998 4.909295 5.743340 35 H 3.109625 4.453251 5.345727 4.973323 5.878785 36 H 3.436871 4.353362 5.543622 4.183322 5.137297 37 H 3.059912 2.932115 4.020678 2.175450 2.918784 38 H 5.133511 5.553415 6.761304 4.824636 5.604425 39 H 7.182415 7.365729 8.519460 6.398028 6.987751 40 H 8.164609 7.823403 8.751238 6.615134 6.831684 41 C 9.748147 10.005338 11.153493 9.064008 9.630648 42 H 9.089488 9.362634 10.496767 8.475034 9.061094 43 H 9.392610 9.743272 10.924331 8.848941 9.472344 44 H 10.697226 11.010872 12.163698 10.105578 10.687829 45 H 12.261697 12.342840 13.436291 11.264731 11.688305 46 H 11.699005 11.845537 12.975086 10.782573 11.250829 47 H 11.880150 11.741776 12.767619 10.523970 10.800605 48 H 13.274397 13.169847 14.202991 11.967166 12.253923 49 H 12.405346 12.183124 13.145052 10.974556 11.193177 50 H 12.625831 12.267228 13.175174 10.980118 11.094309 31 32 33 34 35 31 H 0.000000 32 C 2.558385 0.000000 33 H 3.415950 1.096544 0.000000 34 H 2.180374 1.092602 1.778842 0.000000 35 H 3.235490 1.099121 1.762653 1.772376 0.000000 36 H 4.223557 2.544209 2.527038 3.623267 2.565151 37 H 4.102723 4.228500 4.439726 4.919502 4.777509 38 H 6.112490 4.838092 4.665623 5.890022 4.900277 39 H 8.206391 7.044640 6.800997 8.092332 7.090403 40 H 9.232712 8.838704 8.742355 9.752893 9.103652 41 C 10.732746 9.335281 8.883292 10.386151 9.374251 42 H 10.056826 8.719670 8.221893 9.738104 8.869656 43 H 10.356750 8.807963 8.377174 9.881875 8.736368 44 H 11.656484 10.154732 9.626618 11.198711 10.191439 45 H 13.287029 12.036826 11.635008 13.090416 12.050009 46 H 12.716117 11.343630 11.010060 12.425598 11.210002 47 H 12.946761 11.975304 11.841596 13.030813 11.843516 48 H 14.338601 13.291211 13.055234 14.351599 13.212127 49 H 13.471991 12.690125 12.428110 13.691302 12.816170 50 H 13.710451 13.092545 12.969445 14.089649 13.143695 36 37 38 39 40 36 H 0.000000 37 H 3.053548 0.000000 38 H 2.347147 3.103849 0.000000 39 H 4.552627 4.642283 2.214349 0.000000 40 H 6.618168 5.149847 4.485154 3.042017 0.000000 41 C 6.910777 7.178261 4.714965 2.735455 4.130002 42 H 6.387659 6.482479 4.238249 2.466429 3.805054 43 H 6.356491 7.035639 4.267700 2.497808 4.613952 44 H 7.785795 8.171330 5.679185 3.804137 5.062198 45 H 9.565714 9.517856 7.287920 5.118901 5.258116 46 H 8.824389 9.161831 6.631192 4.563804 5.408722 47 H 9.443370 9.235473 7.206199 5.148439 4.926614 48 H 10.758353 10.526357 8.465402 6.293740 5.903595 49 H 10.262838 9.441867 7.919298 5.758149 4.411396 50 H 10.648344 9.726543 8.345646 6.267553 4.706902 41 42 43 44 45 41 C 0.000000 42 H 1.090853 0.000000 43 H 1.100613 1.772210 0.000000 44 H 1.098318 1.772201 1.756199 0.000000 45 H 2.780477 3.592824 3.477261 2.414378 0.000000 46 H 2.630208 3.696867 2.748902 2.564853 1.746380 47 H 4.229721 5.079165 4.427746 4.574820 3.059760 48 H 4.664295 5.537559 5.098131 4.621518 2.411017 49 H 4.344975 4.783949 5.180646 4.457510 2.601743 50 H 5.394225 5.922925 6.008502 5.697955 3.803011 46 47 48 49 50 46 H 0.000000 47 H 2.433327 0.000000 48 H 2.584029 1.761388 0.000000 49 H 3.716491 3.061942 2.512159 0.000000 50 H 4.306570 2.559074 2.487659 1.760236 0.000000 Stoichiometry C20H28O2 Framework group C1[X(C20H28O2)] Deg. of freedom 144 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 -5.799025 -0.741174 -0.210615 2 6 0 -6.002594 0.507285 -1.059562 3 6 0 -5.327536 1.679759 -0.354500 4 6 0 -3.934090 1.377687 0.155295 5 6 0 -3.414779 0.112157 0.187721 6 6 0 -4.308609 -1.131218 -0.077804 7 6 0 -4.221017 -2.131434 1.101536 8 1 0 -3.229172 -2.578442 1.215880 9 1 0 -4.487232 -1.646824 2.047833 10 1 0 -4.926294 -2.955332 0.934838 11 6 0 -3.835195 -1.843528 -1.368641 12 1 0 -3.819442 -1.160080 -2.224212 13 1 0 -2.821675 -2.244070 -1.252379 14 1 0 -4.499613 -2.682082 -1.611687 15 6 0 -2.009263 -0.234566 0.440028 16 6 0 -0.864345 0.479488 0.249961 17 6 0 0.480142 -0.013454 0.489806 18 6 0 0.677547 -1.380028 1.108203 19 1 0 1.668872 -1.488509 1.551396 20 1 0 -0.059324 -1.564256 1.896373 21 1 0 0.557892 -2.176436 0.361337 22 6 0 1.532243 0.785146 0.117702 23 6 0 2.931322 0.477216 0.204110 24 6 0 3.894142 1.347624 -0.209884 25 6 0 5.344056 1.220727 -0.156769 26 6 0 6.144823 0.115336 -0.100378 27 6 0 5.904501 -1.327289 -0.233843 28 8 0 6.801754 -2.152052 -0.161200 29 8 0 4.624923 -1.723640 -0.496004 30 1 0 4.686328 -2.691387 -0.609184 31 1 0 7.211695 0.294067 0.000204 32 6 0 6.051868 2.566725 -0.187315 33 1 0 5.614474 3.265783 0.535467 34 1 0 7.120612 2.472455 0.019274 35 1 0 5.938196 3.024101 -1.180266 36 1 0 3.548857 2.318246 -0.569667 37 1 0 3.229419 -0.478065 0.614713 38 1 0 1.284519 1.753101 -0.319705 39 1 0 -0.907502 1.474012 -0.176539 40 1 0 -1.858116 -1.267239 0.737649 41 6 0 -3.244589 2.622335 0.661369 42 1 0 -2.512680 2.414131 1.442983 43 1 0 -2.734838 3.176553 -0.141342 44 1 0 -3.997053 3.308634 1.072579 45 1 0 -5.953642 2.020880 0.487200 46 1 0 -5.260685 2.549239 -1.026236 47 1 0 -5.570084 0.367669 -2.058759 48 1 0 -7.070215 0.713030 -1.202710 49 1 0 -6.210522 -0.550230 0.791293 50 1 0 -6.353786 -1.596166 -0.617225 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6248462 0.0834629 0.0763649 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 386 symmetry adapted basis functions of A symmetry. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.8444133894 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 386 RedAO= T EigKep= 1.10D-03 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Initial guess from the checkpoint file: "/scratch/webmo-13362/379053/Gau-2543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999989 -0.002413 0.000510 -0.004010 Ang= -0.54 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -929.394902594 A.U. after 13 cycles NFock= 13 Conv=0.56D-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 ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000441532 0.000458930 -0.000091290 2 6 0.000351402 -0.000482769 0.000434810 3 6 -0.000610807 -0.000569683 -0.000165261 4 6 -0.000277944 0.001711822 -0.005526587 5 6 -0.000327297 -0.000437078 0.003816618 6 6 -0.001051662 0.001279110 0.001338254 7 6 -0.000370959 -0.000741639 0.000216017 8 1 -0.000486324 -0.000138116 -0.000485701 9 1 0.000126734 0.000160417 -0.000132807 10 1 0.000181364 -0.000097626 0.000094847 11 6 -0.000184920 -0.000092842 -0.000577209 12 1 -0.000400567 -0.000306672 -0.000084785 13 1 0.000058767 -0.000096936 0.000669863 14 1 -0.000114592 0.000370031 -0.000332222 15 6 0.003385366 -0.000003835 0.000196228 16 6 -0.004362750 -0.003351673 -0.000840679 17 6 0.001728162 0.002181498 0.000678139 18 6 -0.000201195 -0.000469385 0.001001479 19 1 -0.000291956 0.000402934 -0.000125970 20 1 0.000590202 0.000113414 -0.000122069 21 1 -0.000126629 -0.000335771 0.000199813 22 6 -0.001538723 -0.001602628 -0.001309094 23 6 0.002602274 -0.000496266 0.001059960 24 6 -0.002407950 -0.000660049 -0.000626352 25 6 0.000673691 0.000693943 -0.001807748 26 6 -0.000142273 -0.000027170 0.000295539 27 6 -0.000432833 0.000786986 0.000109959 28 8 0.000642349 -0.001200711 0.000798486 29 8 -0.000347541 0.001123939 -0.000357202 30 1 0.000756966 0.000052125 0.000271961 31 1 -0.000556473 -0.000189500 -0.000303115 32 6 -0.000662261 -0.000483752 0.000026982 33 1 0.000121308 0.000196476 -0.000436025 34 1 0.000044442 0.000075089 0.000249307 35 1 0.000289891 -0.000263913 -0.000039507 36 1 -0.000211427 0.000480014 0.000378044 37 1 -0.000019352 -0.000331225 0.000400048 38 1 0.000222240 0.000329167 0.000085084 39 1 0.001666880 -0.003166738 0.002778137 40 1 0.001857576 -0.001506410 -0.001175371 41 6 -0.000506054 0.003363864 0.001854674 42 1 0.000718422 0.002509802 -0.001251895 43 1 0.000019177 0.000075418 -0.000446715 44 1 0.000374271 0.000614595 -0.000466620 45 1 -0.000030644 0.000150267 -0.000279784 46 1 0.000116954 -0.000031513 0.000123310 47 1 -0.000006159 -0.000126406 -0.000203114 48 1 -0.000138210 0.000056361 0.000215012 49 1 -0.000150001 -0.000045938 -0.000011580 50 1 -0.000129404 0.000070041 -0.000093866 ------------------------------------------------------------------- Cartesian Forces: Max 0.005526587 RMS 0.001143059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016257243 RMS 0.002155721 Search for a local minimum. Step number 6 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 3 5 6 DE= -1.20D-03 DEPred=-3.40D-03 R= 3.53D-01 Trust test= 3.53D-01 RLast= 3.57D-01 DXMaxT set to 4.24D-01 ITU= 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00231 0.00374 0.00394 0.00530 Eigenvalues --- 0.00568 0.00666 0.00990 0.01328 0.01756 Eigenvalues --- 0.01771 0.01942 0.02247 0.02444 0.02558 Eigenvalues --- 0.02596 0.02676 0.02741 0.02748 0.02756 Eigenvalues --- 0.02785 0.02797 0.02815 0.02817 0.02834 Eigenvalues --- 0.02859 0.02864 0.02911 0.03010 0.03305 Eigenvalues --- 0.03603 0.04256 0.04681 0.04865 0.05144 Eigenvalues --- 0.05187 0.05219 0.05359 0.05450 0.05580 Eigenvalues --- 0.05834 0.06732 0.06771 0.06829 0.06941 Eigenvalues --- 0.07039 0.07164 0.07247 0.07664 0.07816 Eigenvalues --- 0.08285 0.09679 0.09900 0.12086 0.13118 Eigenvalues --- 0.14873 0.15828 0.15967 0.15982 0.15988 Eigenvalues --- 0.15993 0.15999 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16008 Eigenvalues --- 0.16013 0.16034 0.16183 0.18984 0.21319 Eigenvalues --- 0.21960 0.22007 0.22067 0.22726 0.22947 Eigenvalues --- 0.23326 0.23900 0.24565 0.24988 0.24995 Eigenvalues --- 0.24998 0.25251 0.26803 0.27776 0.27787 Eigenvalues --- 0.27868 0.28530 0.29141 0.29526 0.30047 Eigenvalues --- 0.30330 0.30632 0.30733 0.31805 0.31881 Eigenvalues --- 0.31928 0.31998 0.32044 0.32071 0.32106 Eigenvalues --- 0.32108 0.32124 0.32129 0.32174 0.32209 Eigenvalues --- 0.32219 0.32231 0.32254 0.32282 0.32290 Eigenvalues --- 0.32354 0.32395 0.32484 0.33115 0.33282 Eigenvalues --- 0.33317 0.33923 0.34032 0.34559 0.41435 Eigenvalues --- 0.43135 0.51012 0.53070 0.53369 0.54130 Eigenvalues --- 0.55005 0.55510 0.55819 0.55885 0.56724 Eigenvalues --- 0.57931 0.61436 0.87061 1.00808 RFO step: Lambda=-1.98539100D-03 EMin= 2.26567308D-03 Quartic linear search produced a step of -0.38343. Iteration 1 RMS(Cart)= 0.09056813 RMS(Int)= 0.00159272 Iteration 2 RMS(Cart)= 0.00308964 RMS(Int)= 0.00002207 Iteration 3 RMS(Cart)= 0.00000506 RMS(Int)= 0.00002170 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002170 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87884 0.00090 0.00248 -0.00119 0.00130 2.88014 R2 2.92213 0.00041 -0.00116 0.00405 0.00287 2.92499 R3 2.07836 -0.00004 -0.00297 0.00581 0.00284 2.08120 R4 2.07363 0.00015 -0.00377 0.00774 0.00397 2.07760 R5 2.88300 0.00130 0.00263 -0.00275 -0.00012 2.88288 R6 2.07436 -0.00019 -0.00406 0.00760 0.00354 2.07790 R7 2.07237 0.00007 -0.00423 0.00851 0.00428 2.07665 R8 2.86144 0.00067 0.00014 -0.00012 0.00003 2.86147 R9 2.08456 -0.00007 -0.00300 0.00571 0.00271 2.08727 R10 2.08015 0.00014 -0.00318 0.00659 0.00341 2.08356 R11 2.58575 -0.01006 -0.00122 -0.00844 -0.00965 2.57610 R12 2.85384 0.00066 -0.00116 0.00380 0.00264 2.85648 R13 2.93694 0.00083 0.00204 -0.00176 0.00028 2.93721 R14 2.77690 -0.00552 -0.00109 -0.00475 -0.00584 2.77106 R15 2.92691 0.00028 -0.00044 0.00134 0.00090 2.92781 R16 2.92619 0.00026 0.00178 -0.00283 -0.00105 2.92514 R17 2.06720 -0.00004 -0.00305 0.00607 0.00302 2.07021 R18 2.07112 0.00001 -0.00337 0.00673 0.00335 2.07447 R19 2.07355 -0.00017 -0.00345 0.00643 0.00297 2.07652 R20 2.06953 -0.00008 -0.00378 0.00732 0.00354 2.07308 R21 2.07110 -0.00033 -0.00392 0.00710 0.00318 2.07428 R22 2.07328 0.00015 -0.00308 0.00638 0.00330 2.07657 R23 2.57505 -0.00412 0.00433 -0.01119 -0.00686 2.56819 R24 2.05089 -0.00002 -0.00125 0.00255 0.00129 2.05218 R25 2.74379 0.00040 0.00091 -0.00173 -0.00082 2.74297 R26 2.04653 0.00359 0.00110 0.00413 0.00523 2.05176 R27 2.85899 -0.00096 -0.00066 -0.00021 -0.00087 2.85812 R28 2.59323 -0.00215 0.00417 -0.00838 -0.00422 2.58901 R29 2.06224 0.00014 -0.00258 0.00532 0.00275 2.06498 R30 2.06848 0.00000 -0.00407 0.00797 0.00390 2.07238 R31 2.07560 -0.00003 -0.00371 0.00711 0.00340 2.07899 R32 2.71207 -0.00009 0.00170 -0.00370 -0.00200 2.71008 R33 2.06113 0.00002 -0.00210 0.00419 0.00208 2.06321 R34 2.57449 -0.00181 0.00624 -0.01253 -0.00629 2.56820 R35 2.04407 -0.00048 -0.00021 -0.00023 -0.00045 2.04362 R36 2.75225 0.00101 0.00155 -0.00286 -0.00131 2.75094 R37 2.06212 0.00010 -0.00164 0.00371 0.00208 2.06419 R38 2.58160 -0.00011 0.00546 -0.00964 -0.00418 2.57742 R39 2.87440 -0.00036 -0.00088 0.00172 0.00084 2.87524 R40 2.77522 -0.00086 0.00225 -0.00625 -0.00401 2.77121 R41 2.05301 -0.00050 -0.00487 0.00841 0.00353 2.05654 R42 2.30715 -0.00145 0.00512 -0.00923 -0.00411 2.30304 R43 2.57942 -0.00108 0.00158 -0.00350 -0.00193 2.57749 R44 1.84489 -0.00065 0.00079 -0.00262 -0.00183 1.84307 R45 2.07217 -0.00010 -0.00420 0.00812 0.00392 2.07609 R46 2.06472 0.00003 -0.00318 0.00648 0.00330 2.06802 R47 2.07704 -0.00018 -0.00472 0.00883 0.00412 2.08115 R48 2.06141 0.00222 -0.00215 0.00859 0.00645 2.06786 R49 2.07986 -0.00033 -0.00347 0.00613 0.00265 2.08251 R50 2.07552 -0.00057 -0.00314 0.00519 0.00205 2.07757 A1 1.96424 -0.00053 0.00046 0.00343 0.00384 1.96808 A2 1.89165 -0.00018 -0.00098 -0.00033 -0.00130 1.89036 A3 1.94388 0.00054 0.00539 -0.00979 -0.00440 1.93948 A4 1.90305 -0.00001 -0.00082 -0.00007 -0.00087 1.90217 A5 1.89924 0.00031 -0.00381 0.00726 0.00347 1.90272 A6 1.85842 -0.00011 -0.00038 -0.00065 -0.00102 1.85740 A7 1.88930 0.00044 0.00367 -0.00116 0.00252 1.89182 A8 1.92877 -0.00041 -0.00259 0.00179 -0.00080 1.92796 A9 1.93540 0.00014 0.00149 -0.00216 -0.00067 1.93474 A10 1.92205 -0.00033 -0.00223 0.00201 -0.00022 1.92183 A11 1.92507 0.00014 0.00000 0.00061 0.00063 1.92570 A12 1.86359 0.00001 -0.00049 -0.00103 -0.00153 1.86206 A13 1.99267 -0.00159 -0.00203 0.00070 -0.00131 1.99136 A14 1.91680 0.00103 0.00110 0.00078 0.00187 1.91867 A15 1.93039 -0.00010 0.00442 -0.00997 -0.00555 1.92484 A16 1.90405 0.00023 0.00016 0.00051 0.00066 1.90470 A17 1.88298 0.00069 -0.00190 0.00337 0.00144 1.88442 A18 1.82951 -0.00015 -0.00180 0.00509 0.00331 1.83283 A19 2.14330 0.00112 0.00088 0.00226 0.00301 2.14631 A20 1.94826 0.00851 0.01252 -0.00479 0.00756 1.95582 A21 2.19080 -0.00959 -0.01310 0.00351 -0.00975 2.18104 A22 2.11485 0.00298 0.00349 0.00105 0.00454 2.11939 A23 2.19605 -0.01626 -0.01353 -0.01271 -0.02624 2.16981 A24 1.97214 0.01328 0.01008 0.01171 0.02179 1.99393 A25 1.94680 -0.00174 -0.00352 0.00106 -0.00246 1.94433 A26 1.85751 -0.00024 0.00228 -0.00851 -0.00619 1.85132 A27 1.91677 0.00087 -0.00016 0.00021 0.00004 1.91681 A28 1.93267 0.00108 -0.00420 0.01133 0.00713 1.93980 A29 1.91199 0.00061 0.00419 -0.00272 0.00146 1.91344 A30 1.89693 -0.00057 0.00140 -0.00151 -0.00013 1.89680 A31 1.97659 0.00069 -0.00116 0.00531 0.00414 1.98074 A32 1.93708 0.00012 0.00089 -0.00078 0.00010 1.93718 A33 1.91013 -0.00022 -0.00107 0.00088 -0.00019 1.90995 A34 1.88669 -0.00027 -0.00033 0.00024 -0.00010 1.88659 A35 1.86694 -0.00033 0.00194 -0.00576 -0.00381 1.86313 A36 1.88289 -0.00003 -0.00019 -0.00029 -0.00048 1.88241 A37 1.94827 -0.00003 0.00064 -0.00135 -0.00071 1.94757 A38 1.94165 0.00017 -0.00032 0.00165 0.00133 1.94298 A39 1.92956 0.00031 0.00066 0.00037 0.00103 1.93059 A40 1.87302 -0.00013 -0.00017 -0.00064 -0.00081 1.87221 A41 1.88876 -0.00017 -0.00050 -0.00012 -0.00061 1.88814 A42 1.87990 -0.00017 -0.00037 0.00006 -0.00032 1.87958 A43 2.28637 -0.01227 -0.01008 -0.01217 -0.02229 2.26408 A44 1.98756 0.00589 0.00493 0.00741 0.01230 1.99987 A45 2.00408 0.00647 0.00596 0.00605 0.01197 2.01604 A46 2.18594 0.00183 0.00072 0.00551 0.00619 2.19213 A47 2.09748 -0.00274 -0.00282 -0.00510 -0.00797 2.08950 A48 1.99734 0.00098 0.00230 0.00053 0.00279 2.00013 A49 2.08864 -0.00075 0.00050 -0.00298 -0.00248 2.08616 A50 2.05734 0.00057 0.00392 -0.00517 -0.00125 2.05609 A51 2.13703 0.00019 -0.00447 0.00823 0.00376 2.14080 A52 1.95446 0.00038 -0.00407 0.00976 0.00569 1.96014 A53 1.93747 0.00002 -0.00365 0.00751 0.00386 1.94133 A54 1.94207 -0.00041 0.00531 -0.01202 -0.00671 1.93535 A55 1.87797 -0.00019 0.00543 -0.01250 -0.00706 1.87091 A56 1.87867 -0.00003 -0.00016 0.00005 -0.00011 1.87856 A57 1.86947 0.00021 -0.00267 0.00686 0.00418 1.87365 A58 2.22209 -0.00016 -0.00096 0.00309 0.00213 2.22421 A59 2.03876 0.00050 -0.00336 0.00740 0.00404 2.04280 A60 2.02191 -0.00032 0.00408 -0.00998 -0.00591 2.01601 A61 2.13362 -0.00001 0.00047 0.00103 0.00150 2.13512 A62 2.07259 -0.00019 -0.00188 0.00270 0.00082 2.07341 A63 2.07696 0.00020 0.00141 -0.00374 -0.00234 2.07463 A64 2.26116 0.00229 0.00170 0.00201 0.00367 2.26484 A65 2.03181 -0.00082 -0.00205 0.00131 -0.00078 2.03103 A66 1.98726 -0.00152 0.00052 -0.00465 -0.00416 1.98310 A67 2.28570 0.00430 0.00162 0.00508 0.00670 2.29240 A68 1.96646 -0.00286 0.00102 -0.00719 -0.00616 1.96030 A69 2.03094 -0.00144 -0.00268 0.00216 -0.00051 2.03043 A70 2.33945 0.00325 0.00477 -0.00252 0.00226 2.34171 A71 2.03345 -0.00115 -0.00070 -0.00064 -0.00133 2.03212 A72 1.90786 -0.00210 -0.00430 0.00327 -0.00103 1.90683 A73 2.13878 -0.00150 0.00371 -0.01138 -0.00766 2.13112 A74 2.04440 0.00185 -0.00757 0.01896 0.01140 2.05580 A75 2.09926 -0.00034 0.00404 -0.00795 -0.00389 2.09537 A76 1.82465 -0.00085 -0.00469 0.00377 -0.00092 1.82374 A77 1.94473 -0.00035 0.00107 -0.00374 -0.00267 1.94207 A78 1.95523 0.00026 -0.00153 0.00428 0.00275 1.95798 A79 1.91585 0.00038 -0.00119 0.00454 0.00334 1.91920 A80 1.89710 -0.00015 0.00222 -0.00637 -0.00415 1.89296 A81 1.86391 0.00002 -0.00193 0.00436 0.00244 1.86635 A82 1.88376 -0.00018 0.00136 -0.00312 -0.00177 1.88199 A83 1.97049 -0.00119 -0.00312 0.00086 -0.00227 1.96823 A84 1.96283 -0.00018 0.00222 -0.00642 -0.00420 1.95863 A85 1.90462 0.00118 -0.00093 0.00869 0.00776 1.91238 A86 1.88382 -0.00033 -0.00486 0.00440 -0.00047 1.88335 A87 1.88670 0.00051 0.00668 -0.00979 -0.00312 1.88358 A88 1.85013 0.00009 0.00047 0.00203 0.00250 1.85263 D1 -1.10701 0.00081 0.00104 0.00848 0.00951 -1.09751 D2 0.99917 0.00044 -0.00096 0.01131 0.01034 1.00950 D3 3.06223 0.00027 -0.00228 0.00980 0.00752 3.06975 D4 0.99908 0.00034 -0.00036 0.01033 0.00996 1.00904 D5 3.10526 -0.00004 -0.00236 0.01316 0.01079 3.11605 D6 -1.11486 -0.00020 -0.00369 0.01165 0.00797 -1.10689 D7 3.03787 0.00040 0.00167 0.00377 0.00544 3.04332 D8 -1.13913 0.00002 -0.00033 0.00659 0.00627 -1.13286 D9 0.92393 -0.00014 -0.00165 0.00509 0.00345 0.92738 D10 0.75719 -0.00063 0.00318 -0.00794 -0.00478 0.75241 D11 2.86690 -0.00048 -0.00253 0.00110 -0.00142 2.86548 D12 -1.36598 -0.00084 0.00034 -0.00535 -0.00500 -1.37098 D13 -1.34235 -0.00005 0.00468 -0.00968 -0.00501 -1.34736 D14 0.76737 0.00010 -0.00103 -0.00064 -0.00166 0.76571 D15 2.81767 -0.00026 0.00184 -0.00708 -0.00524 2.81242 D16 2.92042 -0.00009 0.00763 -0.01284 -0.00522 2.91520 D17 -1.25305 0.00006 0.00192 -0.00381 -0.00187 -1.25492 D18 0.79725 -0.00029 0.00479 -0.01025 -0.00545 0.79180 D19 0.80218 -0.00034 -0.00743 0.00684 -0.00060 0.80158 D20 -1.34256 -0.00028 -0.00702 0.00507 -0.00195 -1.34451 D21 2.92968 -0.00065 -0.00804 0.00416 -0.00386 2.92582 D22 -1.30817 0.00009 -0.00519 0.00415 -0.00106 -1.30923 D23 2.83027 0.00014 -0.00478 0.00238 -0.00241 2.82787 D24 0.81933 -0.00023 -0.00581 0.00147 -0.00432 0.81501 D25 2.92251 0.00020 -0.00324 0.00382 0.00057 2.92308 D26 0.77777 0.00025 -0.00282 0.00205 -0.00078 0.77698 D27 -1.23318 -0.00012 -0.00385 0.00114 -0.00269 -1.23587 D28 -0.18522 -0.00066 0.00584 -0.02239 -0.01654 -0.20176 D29 2.99798 -0.00146 -0.00549 -0.04696 -0.05243 2.94555 D30 1.96644 -0.00026 0.00595 -0.02048 -0.01453 1.95191 D31 -1.13355 -0.00106 -0.00538 -0.04505 -0.05041 -1.18396 D32 -2.33857 0.00003 0.00295 -0.01252 -0.00958 -2.34814 D33 0.84463 -0.00077 -0.00838 -0.03710 -0.04546 0.79917 D34 -0.17987 0.00120 0.00149 0.02158 0.02309 -0.15678 D35 2.94194 0.00167 0.00542 0.02530 0.03070 2.97264 D36 2.91420 0.00261 0.01462 0.04945 0.06415 2.97834 D37 -0.24718 0.00307 0.01855 0.05316 0.07175 -0.17543 D38 2.64606 0.00191 0.02914 0.04569 0.07480 2.72086 D39 -1.50019 0.00044 0.02206 0.04726 0.06930 -1.43089 D40 0.54766 0.00122 0.02338 0.05150 0.07485 0.62251 D41 -0.45257 0.00076 0.01732 0.02035 0.03769 -0.41488 D42 1.68437 -0.00071 0.01024 0.02192 0.03219 1.71655 D43 -2.55097 0.00006 0.01156 0.02616 0.03774 -2.51322 D44 -0.10814 -0.00072 -0.00614 -0.00532 -0.01144 -0.11958 D45 -2.17337 -0.00001 -0.00406 -0.00273 -0.00674 -2.18011 D46 2.01780 -0.00036 -0.00582 -0.00622 -0.01202 2.00577 D47 3.05088 -0.00083 -0.00948 -0.00835 -0.01784 3.03304 D48 0.98565 -0.00011 -0.00740 -0.00576 -0.01314 0.97251 D49 -1.10637 -0.00047 -0.00916 -0.00925 -0.01842 -1.12479 D50 -0.44226 0.00095 0.03728 -0.04255 -0.00525 -0.44751 D51 2.81603 -0.00067 0.02661 -0.05765 -0.03104 2.78499 D52 2.68095 0.00131 0.04091 -0.03917 0.00174 2.68269 D53 -0.34395 -0.00031 0.03024 -0.05428 -0.02405 -0.36800 D54 3.01589 0.00045 0.00933 -0.02737 -0.01804 2.99785 D55 -1.14147 0.00068 0.00872 -0.02384 -0.01511 -1.15659 D56 0.93472 0.00057 0.00836 -0.02412 -0.01576 0.91896 D57 -1.14854 -0.00120 0.00407 -0.02486 -0.02081 -1.16935 D58 0.97728 -0.00097 0.00346 -0.02133 -0.01788 0.95940 D59 3.05348 -0.00108 0.00309 -0.02161 -0.01853 3.03495 D60 0.95248 -0.00015 0.00753 -0.02222 -0.01469 0.93779 D61 3.07830 0.00008 0.00692 -0.01869 -0.01175 3.06654 D62 -1.12869 -0.00003 0.00656 -0.01897 -0.01240 -1.14109 D63 1.17689 -0.00067 0.01994 -0.03091 -0.01099 1.16591 D64 -3.01453 -0.00074 0.01994 -0.03151 -0.01159 -3.02612 D65 -0.92660 -0.00064 0.01969 -0.03012 -0.01044 -0.93704 D66 -0.96696 0.00054 0.02169 -0.03058 -0.00890 -0.97586 D67 1.12480 0.00047 0.02168 -0.03118 -0.00950 1.11530 D68 -3.07045 0.00057 0.02144 -0.02979 -0.00835 -3.07880 D69 -3.08073 -0.00080 0.02339 -0.04185 -0.01845 -3.09918 D70 -0.98897 -0.00087 0.02339 -0.04245 -0.01905 -1.00802 D71 1.09897 -0.00077 0.02314 -0.04106 -0.01790 1.08107 D72 -3.09035 -0.00046 -0.00068 -0.00807 -0.00873 -3.09909 D73 -0.02789 0.00071 0.00276 0.00705 0.00980 -0.01809 D74 -0.06633 0.00113 0.01002 0.00721 0.01724 -0.04909 D75 2.99614 0.00230 0.01347 0.02233 0.03577 3.03191 D76 -0.09567 0.00059 0.00308 0.00672 0.00982 -0.08585 D77 3.02630 0.00063 0.00053 0.01142 0.01198 3.03828 D78 3.12105 -0.00037 -0.00001 -0.00740 -0.00744 3.11361 D79 -0.04017 -0.00032 -0.00256 -0.00269 -0.00527 -0.04544 D80 -2.79100 -0.00045 0.01148 -0.03947 -0.02799 -2.81899 D81 -0.69162 -0.00041 0.01313 -0.04357 -0.03045 -0.72206 D82 1.38871 -0.00039 0.01082 -0.03788 -0.02707 1.36164 D83 0.37115 -0.00050 0.01401 -0.04423 -0.03021 0.34094 D84 2.47053 -0.00046 0.01567 -0.04833 -0.03266 2.43787 D85 -1.73233 -0.00044 0.01335 -0.04264 -0.02928 -1.76161 D86 -3.08908 -0.00068 0.01076 -0.02837 -0.01761 -3.10669 D87 0.01985 -0.00025 0.00371 -0.00896 -0.00525 0.01459 D88 0.03231 -0.00064 0.00822 -0.02367 -0.01545 0.01686 D89 3.14123 -0.00022 0.00117 -0.00426 -0.00309 3.13814 D90 3.13022 0.00030 -0.00343 0.01162 0.00819 3.13841 D91 -0.01428 0.00008 -0.00307 0.00625 0.00318 -0.01110 D92 0.02102 -0.00013 0.00375 -0.00791 -0.00416 0.01686 D93 -3.12348 -0.00036 0.00411 -0.01328 -0.00917 -3.13265 D94 3.10272 -0.00074 0.01415 -0.03509 -0.02094 3.08178 D95 0.04958 0.00003 0.01161 -0.01495 -0.00334 0.04624 D96 -0.03596 -0.00052 0.01379 -0.02971 -0.01592 -0.05188 D97 -3.08910 0.00025 0.01125 -0.00958 0.00167 -3.08743 D98 0.41543 0.00139 -0.00034 0.03119 0.03083 0.44626 D99 -2.74017 0.00142 -0.00343 0.03664 0.03321 -2.70696 D100 -2.81278 0.00066 0.00205 0.01171 0.01375 -2.79903 D101 0.31480 0.00069 -0.00104 0.01716 0.01613 0.33094 D102 0.15479 0.00060 0.01008 -0.00070 0.00938 0.16417 D103 -3.07103 0.00047 0.00617 0.00134 0.00751 -3.06352 D104 -2.97237 0.00058 0.01322 -0.00626 0.00695 -2.96542 D105 0.08499 0.00045 0.00931 -0.00422 0.00509 0.09008 D106 0.84614 0.00035 -0.01143 0.03379 0.02236 0.86850 D107 2.97577 0.00010 -0.00888 0.02591 0.01704 2.99281 D108 -1.21493 0.00030 -0.00895 0.02780 0.01887 -1.19607 D109 -2.30726 0.00042 -0.01398 0.03842 0.02443 -2.28284 D110 -0.17762 0.00017 -0.01143 0.03054 0.01910 -0.15852 D111 1.91485 0.00038 -0.01150 0.03244 0.02093 1.93578 D112 3.12463 0.00035 0.00271 0.00293 0.00565 3.13027 D113 0.02434 0.00032 -0.00359 0.01349 0.00989 0.03423 D114 0.06289 0.00046 0.00632 0.00112 0.00744 0.07033 D115 -3.03740 0.00043 0.00001 0.01168 0.01169 -3.02571 D116 3.07402 0.00011 -0.00424 0.00648 0.00224 3.07626 D117 -0.02725 0.00012 -0.01040 0.01689 0.00650 -0.02075 Item Value Threshold Converged? Maximum Force 0.016257 0.000450 NO RMS Force 0.002156 0.000300 NO Maximum Displacement 0.541271 0.001800 NO RMS Displacement 0.091099 0.001200 NO Predicted change in Energy=-1.687592D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016440 -0.263515 -0.022921 2 6 0 0.138710 -0.461876 1.480234 3 6 0 1.624627 -0.409896 1.821802 4 6 0 2.369380 0.735442 1.168797 5 6 0 1.831483 1.500752 0.177174 6 6 0 0.484363 1.121506 -0.499073 7 6 0 0.641362 1.015461 -2.036773 8 1 0 0.855217 1.974590 -2.521004 9 1 0 1.442058 0.313189 -2.302833 10 1 0 -0.294327 0.641223 -2.474835 11 6 0 -0.578572 2.201341 -0.182583 12 1 0 -0.697180 2.346359 0.898326 13 1 0 -0.301675 3.172305 -0.613193 14 1 0 -1.554750 1.917264 -0.599601 15 6 0 2.435989 2.734634 -0.335058 16 6 0 3.281642 3.605918 0.275423 17 6 0 3.790530 4.835758 -0.303739 18 6 0 3.465880 5.172536 -1.742036 19 1 0 4.143814 5.923255 -2.155451 20 1 0 3.534925 4.285337 -2.382947 21 1 0 2.441348 5.563209 -1.831774 22 6 0 4.536682 5.658849 0.498006 23 6 0 5.102646 6.931108 0.154910 24 6 0 5.827132 7.666525 1.038795 25 6 0 6.524226 8.930141 0.847766 26 6 0 6.317753 9.948442 -0.035801 27 6 0 5.256612 10.268818 -0.995930 28 8 0 5.290055 11.271760 -1.687491 29 8 0 4.183287 9.429703 -1.060914 30 1 0 3.582472 9.851223 -1.703230 31 1 0 7.040543 10.761764 -0.015139 32 6 0 7.667610 9.114163 1.834579 33 1 0 8.317806 8.228997 1.860831 34 1 0 8.281735 9.988270 1.597112 35 1 0 7.268141 9.249031 2.851975 36 1 0 5.996863 7.216920 2.019722 37 1 0 4.953354 7.315099 -0.844976 38 1 0 4.712713 5.326998 1.523151 39 1 0 3.585354 3.430739 1.303001 40 1 0 2.093314 3.029535 -1.322443 41 6 0 3.757472 0.909783 1.741243 42 1 0 4.441913 1.408326 1.048125 43 1 0 3.751184 1.483083 2.682374 44 1 0 4.181330 -0.074716 1.985758 45 1 0 2.108753 -1.362564 1.542438 46 1 0 1.763496 -0.328034 2.912529 47 1 0 -0.403127 0.321674 2.029352 48 1 0 -0.291973 -1.422793 1.794502 49 1 0 0.559680 -1.048940 -0.536834 50 1 0 -1.063164 -0.392212 -0.333602 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524105 0.000000 3 C 2.473365 1.525556 0.000000 4 C 2.847848 2.550774 1.514223 0.000000 5 C 2.562712 2.900923 2.529460 1.363213 0.000000 6 C 1.547839 2.558169 3.005305 2.546394 1.554307 7 C 2.474688 3.847665 4.229309 3.652415 2.559972 8 H 3.465446 4.739162 5.013755 4.176459 2.908227 9 H 2.767273 4.075664 4.191515 3.618071 2.777119 10 H 2.628241 4.128792 4.821652 4.514451 3.505854 11 C 2.533180 3.220588 3.961087 3.558864 2.535472 12 H 2.850183 2.987225 3.720288 3.474478 2.762110 13 H 3.497804 4.217066 4.740464 4.030920 2.822965 14 H 2.730340 3.585224 4.624642 4.463489 3.499062 15 C 3.885965 4.334795 3.898515 2.502555 1.466381 16 C 5.093021 5.279824 4.611263 3.141651 2.558190 17 C 6.369808 6.677071 6.060194 4.582644 3.897616 18 C 6.680760 7.293811 6.874205 5.418770 4.453831 19 H 7.754452 8.368331 7.891366 6.411915 5.508770 20 H 6.234899 6.999606 6.585922 5.155108 4.148475 21 H 6.577490 7.250737 7.049371 5.684711 4.572894 22 C 7.488436 7.600672 6.860187 5.420987 4.970997 23 C 8.831719 9.002964 8.292495 6.847261 6.339540 24 C 9.907577 9.930957 9.137982 7.746797 7.397591 25 C 11.316435 11.374745 10.592030 9.193417 8.812908 26 C 12.016914 12.200560 11.522643 10.095548 9.567416 27 C 11.818708 12.143810 11.626086 10.193499 9.486130 28 O 12.805945 13.200343 12.736231 11.300563 10.531443 29 O 10.614783 10.984507 10.567616 9.157077 8.362542 30 H 10.866624 11.329341 11.024952 9.634189 8.736833 31 H 13.090371 13.260525 12.550397 11.124235 10.627211 32 C 12.265226 12.186485 11.279429 9.935667 9.735060 33 H 12.047030 11.940424 10.928432 9.592500 9.496124 34 H 13.288465 13.248701 12.348661 10.988823 10.754531 35 H 12.321471 12.124857 11.234116 9.965548 9.836037 36 H 9.812701 9.673309 8.793403 7.476113 7.308895 37 H 9.100000 9.437624 8.824266 7.350108 6.678136 38 H 7.483920 7.377968 6.522072 5.167124 4.975269 39 H 5.327147 5.202232 4.343280 2.959938 2.840493 40 H 4.121164 4.885226 4.683549 3.397845 2.157448 41 C 4.327969 3.878790 2.509396 1.511585 2.550488 42 H 4.880481 4.711892 3.441163 2.182368 2.753442 43 H 4.956230 4.275275 2.974256 2.181575 3.156199 44 H 4.657436 4.092459 2.583787 2.146380 3.357806 45 H 2.859144 2.167067 1.104535 2.146896 3.184243 46 H 3.433540 2.170094 1.102574 2.130417 3.291086 47 H 2.168824 1.099577 2.165655 2.932329 3.132774 48 H 2.173217 1.098915 2.167963 3.483143 3.958779 49 H 1.101323 2.142527 2.665644 3.060753 2.937383 50 H 1.099417 2.177007 3.445331 3.912948 3.496167 6 7 8 9 10 6 C 0.000000 7 C 1.549328 0.000000 8 H 2.225644 1.095510 0.000000 9 H 2.196385 1.097764 1.775453 0.000000 10 H 2.177307 1.098848 1.761094 1.775450 0.000000 11 C 1.547915 2.516460 2.752341 3.484756 2.787326 12 H 2.202052 3.489669 3.773589 4.354025 3.801052 13 H 2.199240 2.750977 2.532324 3.751004 3.141997 14 H 2.191192 2.775180 3.082697 3.801962 2.594889 15 C 2.537307 3.011989 2.802654 3.274665 4.051622 16 C 3.820591 4.362086 4.045834 4.568756 5.398230 17 C 4.976401 5.245506 4.660323 5.474059 6.244505 18 C 5.181240 5.034486 4.201096 5.293732 5.933713 19 H 6.260349 6.030564 5.151743 6.228487 6.906444 20 H 4.781709 4.380027 3.541108 4.490487 5.286888 21 H 5.033350 4.895303 3.983596 5.364996 5.667750 22 C 6.164653 6.569603 6.020081 6.782144 7.573177 23 C 7.450349 7.726669 7.054661 7.952185 8.695144 24 C 8.587636 8.977081 8.354054 9.190587 9.958550 25 C 9.963368 10.274766 9.584673 10.488402 11.235591 26 C 10.590461 10.771419 9.979872 11.034036 11.674452 27 C 10.329306 10.392714 9.512747 10.741200 11.211186 28 O 11.293125 11.266056 10.334404 11.630821 12.033850 29 O 9.111743 9.181340 8.293770 9.600392 9.964216 30 H 9.341105 9.318373 8.375442 9.793620 10.022428 31 H 11.668430 11.833298 11.034130 12.072667 12.738751 32 C 10.996706 11.399321 10.786719 11.546983 12.399767 33 H 10.837362 11.231839 10.677468 11.281490 12.269521 34 H 11.992186 12.332548 11.676092 12.473891 13.322796 35 H 11.104316 11.644987 11.086568 11.847555 12.635671 36 H 8.595700 9.143011 8.633466 9.332322 10.149873 37 H 7.645399 7.726519 6.937206 7.967515 8.644953 38 H 6.297182 6.916524 6.517216 7.104479 7.937936 39 H 4.265697 5.065052 4.919048 5.226363 6.091418 40 H 2.628162 2.583588 2.020480 2.960377 3.568315 41 C 3.972038 4.898440 5.265325 4.698045 5.853590 42 H 4.258907 4.910715 5.091535 4.628971 5.952450 43 H 4.574327 5.670980 5.975228 5.617206 6.608456 44 H 4.612255 5.468145 5.964360 5.103538 6.359321 45 H 3.602362 4.540813 5.405507 4.247204 5.091997 46 H 3.921271 5.249738 5.970789 5.264455 5.847887 47 H 2.796480 4.255076 5.002130 4.708780 4.516819 48 H 3.512355 4.636255 5.610869 4.775840 4.742089 49 H 2.172080 2.553084 3.628499 2.398487 2.709580 50 H 2.171074 2.790653 3.750555 3.263678 2.498795 11 12 13 14 15 11 C 0.000000 12 H 1.097024 0.000000 13 H 1.097664 1.767286 0.000000 14 H 1.098876 1.778577 1.773559 0.000000 15 C 3.065163 3.389504 2.786345 4.082165 0.000000 16 C 4.133262 4.219659 3.717232 5.196913 1.359026 17 C 5.103321 5.270827 4.428203 6.097308 2.500097 18 C 5.255234 5.682417 4.412446 6.091690 2.997271 19 H 6.328174 6.749442 5.450565 7.137386 4.049421 20 H 5.109354 5.695358 4.369253 5.890067 2.793957 21 H 4.810603 5.258510 3.837387 5.547970 3.200160 22 C 6.211553 6.206945 5.552240 7.232548 3.695666 23 C 7.400056 7.430382 6.627614 8.368324 4.996151 24 C 8.508409 8.419652 7.777490 9.498975 6.140918 25 C 9.838095 9.772280 9.048757 10.795609 7.516453 26 C 10.372966 10.386219 9.490324 11.260284 8.197358 27 C 9.989749 10.089659 9.022281 10.784257 8.071964 28 O 10.907705 11.054240 9.900643 11.642227 9.102598 29 O 8.700344 8.822208 7.711704 9.464387 6.957290 30 H 8.840099 9.022555 7.802739 9.516131 7.337041 31 H 11.461229 11.468470 10.576659 12.346896 9.259540 32 C 10.947857 10.800438 10.237518 11.948746 8.530861 33 H 10.938634 10.807489 10.294969 11.973265 8.343005 34 H 11.929318 11.811352 11.181134 12.912131 9.514267 35 H 10.974943 10.719606 10.307089 11.979632 8.714599 36 H 8.558185 8.354048 7.934906 9.590311 6.189968 37 H 7.562505 7.723730 6.695655 8.458856 5.251458 38 H 6.377849 6.208185 5.860951 7.444022 3.918771 39 H 4.588754 4.436185 4.341380 5.686051 2.118688 40 H 3.020623 3.631171 2.501878 3.881755 1.085966 41 C 4.916351 4.755858 5.209515 5.891882 3.063890 42 H 5.229607 5.226148 5.326652 6.239711 2.774170 43 H 5.241247 4.869909 5.489982 6.254024 3.521507 44 H 5.704280 5.553735 6.115147 6.599597 4.040402 45 H 4.785273 4.695131 5.569734 5.363475 4.518750 46 H 4.632789 4.155035 5.380335 5.327961 4.514310 47 H 2.908021 2.337742 3.888371 3.283830 4.412866 48 H 4.138279 3.895360 5.187679 4.299106 5.409344 49 H 3.461999 3.894539 4.308905 3.643229 4.228082 50 H 2.642755 3.025122 3.655655 2.376150 4.692679 16 17 18 19 20 16 C 0.000000 17 C 1.451517 0.000000 18 C 2.560932 1.512453 0.000000 19 H 3.467354 2.176303 1.092743 0.000000 20 H 2.755484 2.165964 1.096657 1.762180 0.000000 21 H 2.996224 2.164340 1.100157 1.769969 1.769932 22 C 2.416443 1.370043 2.530001 2.695383 3.345138 23 C 3.793082 2.514458 3.061042 2.696830 3.987301 24 C 4.852915 3.736761 4.419107 4.009458 5.328692 25 C 6.260134 5.055990 5.493646 4.871040 6.399033 26 C 7.038640 5.709482 5.818393 5.041930 6.732309 27 C 7.064778 5.669803 5.453026 4.633220 6.378877 28 O 8.164061 6.751701 6.366406 5.489932 7.237005 29 O 6.042784 4.672463 4.370592 3.673519 5.350948 30 H 6.558156 5.211214 4.680301 3.993562 5.607438 31 H 8.088256 6.764866 6.855644 6.031843 7.735630 32 C 7.211689 6.157021 6.781086 6.206397 7.627855 33 H 7.017787 6.057695 6.772281 6.234515 7.512527 34 H 8.214756 7.094543 7.585095 6.908579 8.420007 35 H 7.373976 6.444322 7.223568 6.774696 8.122781 36 H 4.842968 3.992031 4.973550 4.747571 5.834279 37 H 4.219945 2.791456 2.758237 2.076036 3.681950 38 H 2.562598 2.104582 3.498556 3.769785 4.210682 39 H 1.085746 2.144245 3.510039 4.299465 3.784058 40 H 2.073045 2.679691 2.579234 3.643085 2.186310 41 C 3.105509 4.426773 5.512651 6.361477 5.334120 42 H 2.602443 3.741541 4.786117 5.544038 4.568597 43 H 3.243503 4.489861 5.767917 6.578286 5.792830 44 H 4.157133 5.432060 6.476262 7.288805 6.205924 45 H 5.259924 6.682510 7.438890 8.420155 7.024343 46 H 4.973437 6.412332 7.404009 8.392196 7.243150 47 H 5.238325 6.588401 7.261091 8.340562 7.119499 48 H 6.353445 7.761373 8.374182 9.446839 8.042325 49 H 5.453122 6.717320 6.971748 8.004839 6.380809 50 H 5.935764 7.133786 7.311795 8.385516 6.871805 21 22 23 24 25 21 H 0.000000 22 C 3.134876 0.000000 23 C 3.591736 1.434110 0.000000 24 C 4.911989 2.447136 1.359033 0.000000 25 C 5.931784 3.843698 2.548936 1.455733 0.000000 26 C 6.122279 4.675230 3.258399 2.569555 1.363913 27 C 5.546810 4.899180 3.533901 3.352243 2.607320 28 O 6.381497 6.070316 4.719198 4.551792 3.665227 29 O 4.310262 4.095664 2.926846 3.196842 3.061473 30 H 4.439116 4.830316 3.780303 4.162944 4.001236 31 H 7.174798 5.707221 4.296311 3.487642 2.089504 32 C 7.305151 4.850601 3.763783 2.473114 1.521510 33 H 7.434683 4.770728 3.864186 2.682457 2.175967 34 H 8.090028 5.829009 4.640345 3.424515 2.184032 35 H 7.669466 5.088363 4.163688 2.805077 2.161471 36 H 5.496405 2.622085 2.087783 1.092324 2.141663 37 H 3.217617 2.172643 1.081439 2.106082 2.818045 38 H 4.058375 1.091803 2.144131 2.636269 4.089054 39 H 3.960175 2.552943 3.984077 4.799713 6.252010 40 H 2.607690 4.024597 5.144018 6.404570 7.691550 41 C 6.012737 4.970557 6.370423 7.101442 8.531082 42 H 5.436831 4.287023 5.633429 6.409678 7.807296 43 H 6.224197 4.777604 6.155932 6.726505 8.155625 44 H 7.027609 5.934092 7.299479 7.970709 9.373987 45 H 7.711177 7.502394 8.926008 9.777752 11.221352 46 H 7.594382 7.025899 8.452782 9.161713 10.613275 47 H 7.104437 7.431836 8.804072 9.682157 11.112609 48 H 8.332175 8.668707 10.078583 10.983180 12.431417 49 H 6.995574 7.866503 9.208594 10.304755 11.707903 50 H 7.070584 8.286446 9.585764 10.691253 12.077681 26 27 28 29 30 26 C 0.000000 27 C 1.466462 0.000000 28 O 2.352746 1.218715 0.000000 29 O 2.424024 1.363951 2.238461 0.000000 30 H 3.204923 1.864779 2.221263 0.975309 0.000000 31 H 1.088275 2.094602 2.474079 3.321436 3.954363 32 C 2.452847 3.893318 4.765813 4.541360 5.454146 33 H 3.248680 4.657560 5.569226 5.203127 6.144716 34 H 2.554451 3.994239 4.624513 4.916744 5.744050 35 H 3.119562 4.460112 5.348926 4.985947 5.890389 36 H 3.433564 4.353874 5.539381 4.204258 5.160350 37 H 3.074223 2.973081 4.059355 2.260792 3.007963 38 H 5.134611 5.573435 6.780983 4.877486 5.670590 39 H 7.192972 7.405236 8.563332 6.475584 7.089432 40 H 8.208082 7.906977 8.847976 6.737844 6.992712 41 C 9.560872 9.865651 11.021596 8.979000 9.583547 42 H 8.810634 9.129635 10.270846 8.298038 8.921385 43 H 9.254084 9.642893 10.829684 8.794754 9.449220 44 H 10.445799 10.818290 11.977669 9.980792 10.606203 45 H 12.171499 12.314276 13.423087 11.293988 11.766700 46 H 11.620666 11.822487 12.967344 10.810045 11.323921 47 H 11.920980 11.837680 12.889206 10.655569 10.983145 48 H 13.279439 13.238848 14.298077 12.081309 12.423723 49 H 12.423721 12.262283 13.247645 11.099872 11.371513 50 H 12.708098 12.411117 13.350829 11.159044 11.330745 31 32 33 34 35 31 H 0.000000 32 C 2.555241 0.000000 33 H 3.400819 1.098619 0.000000 34 H 2.176742 1.094351 1.779295 0.000000 35 H 3.249693 1.101299 1.767663 1.774410 0.000000 36 H 4.218512 2.534799 2.536991 3.616576 2.537374 37 H 4.113938 4.217088 4.413178 4.918105 4.771350 38 H 6.109157 4.813629 4.640293 5.871188 4.866038 39 H 8.210952 7.017742 6.762437 8.071165 7.057957 40 H 9.272080 8.835285 8.712746 9.759322 9.104215 41 C 10.532091 9.088990 8.624490 10.144390 9.116006 42 H 9.765767 8.390683 7.886989 9.416001 8.527490 43 H 10.207369 8.619196 8.187571 9.697520 8.526881 44 H 11.384550 9.829166 9.277806 10.873273 9.859563 45 H 13.181347 11.863728 11.430300 12.920918 11.871820 46 H 12.625453 11.188192 10.829951 12.273708 11.046490 47 H 12.983976 11.936608 11.773225 13.002183 11.799269 48 H 14.335411 13.205454 12.934054 14.274446 13.121029 49 H 13.482079 12.626755 12.329535 13.638324 12.748948 50 H 13.790673 13.088109 12.928394 14.099972 13.134386 36 37 38 39 40 36 H 0.000000 37 H 3.050417 0.000000 38 H 2.338253 3.101367 0.000000 39 H 4.545793 4.644726 2.217026 0.000000 40 H 6.628873 5.174347 4.498555 3.046326 0.000000 41 C 6.698686 7.010473 4.524581 2.564547 4.080312 42 H 6.091111 6.223775 3.956637 2.211066 3.709964 43 H 6.193470 6.920970 4.128441 2.392391 4.602023 44 H 7.514338 7.951003 5.447467 3.620713 4.994034 45 H 9.431476 9.438926 7.178525 5.021298 5.243883 46 H 8.697404 9.094587 6.527453 4.476396 5.414521 47 H 9.407677 9.266156 7.175049 5.108998 4.979886 48 H 10.688537 10.527633 8.407152 6.231534 5.935332 49 H 10.218776 9.452855 7.883134 5.710273 4.427547 50 H 10.643355 9.790946 8.337725 6.237158 4.759150 41 42 43 44 45 41 C 0.000000 42 H 1.094266 0.000000 43 H 1.102016 1.775800 0.000000 44 H 1.099401 1.773830 1.759840 0.000000 45 H 2.814491 3.655928 3.477749 2.480052 0.000000 46 H 2.622984 3.696602 2.698893 2.601730 1.751172 47 H 4.211824 5.061426 4.362753 4.601769 3.063215 48 H 4.673517 5.566147 5.057624 4.675931 2.414675 49 H 4.387723 4.860245 5.192316 4.519838 2.611773 50 H 5.407283 5.954577 5.982541 5.743253 3.810796 46 47 48 49 50 46 H 0.000000 47 H 2.428245 0.000000 48 H 2.583299 1.763711 0.000000 49 H 3.723840 3.064456 2.510021 0.000000 50 H 4.304822 2.555158 2.487099 1.762446 0.000000 Stoichiometry C20H28O2 Framework group C1[X(C20H28O2)] Deg. of freedom 144 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 -5.842182 -0.657329 -0.180914 2 6 0 -6.008809 0.615653 -1.002283 3 6 0 -5.261920 1.744152 -0.298034 4 6 0 -3.871202 1.368370 0.168401 5 6 0 -3.416406 0.083377 0.185776 6 6 0 -4.367484 -1.116730 -0.080801 7 6 0 -4.314986 -2.140197 1.081170 8 1 0 -3.350911 -2.653203 1.167928 9 1 0 -4.530993 -1.655545 2.042180 10 1 0 -5.073962 -2.917869 0.917926 11 6 0 -3.949992 -1.830495 -1.389343 12 1 0 -3.929225 -1.136515 -2.238710 13 1 0 -2.947575 -2.269207 -1.302403 14 1 0 -4.650583 -2.642920 -1.627384 15 6 0 -2.022258 -0.296939 0.434739 16 6 0 -0.879716 0.410896 0.233443 17 6 0 0.467793 -0.075400 0.467187 18 6 0 0.670797 -1.441620 1.083423 19 1 0 1.673250 -1.563536 1.500928 20 1 0 -0.043006 -1.620554 1.896518 21 1 0 0.522328 -2.235068 0.335932 22 6 0 1.511527 0.729789 0.093947 23 6 0 2.913006 0.441546 0.191141 24 6 0 3.865879 1.320646 -0.216519 25 6 0 5.316185 1.226888 -0.132961 26 6 0 6.147293 0.147101 -0.073147 27 6 0 5.959021 -1.297708 -0.239254 28 8 0 6.883757 -2.086177 -0.147351 29 8 0 4.710120 -1.743725 -0.558125 30 1 0 4.818034 -2.705394 -0.679677 31 1 0 7.206523 0.357913 0.060770 32 6 0 5.984157 2.593918 -0.127268 33 1 0 5.522338 3.260107 0.614270 34 1 0 7.055806 2.529297 0.084853 35 1 0 5.863418 3.075472 -1.110319 36 1 0 3.510118 2.285553 -0.584703 37 1 0 3.222088 -0.506188 0.610399 38 1 0 1.259813 1.697190 -0.345152 39 1 0 -0.932891 1.410844 -0.186226 40 1 0 -1.884968 -1.325038 0.756432 41 6 0 -3.074907 2.575139 0.609439 42 1 0 -2.277265 2.321690 1.314384 43 1 0 -2.618989 3.107192 -0.241147 44 1 0 -3.742681 3.297885 1.099744 45 1 0 -5.849088 2.102477 0.566162 46 1 0 -5.172627 2.617825 -0.964662 47 1 0 -5.609617 0.473495 -2.016928 48 1 0 -7.071370 0.872601 -1.114339 49 1 0 -6.228067 -0.467837 0.833037 50 1 0 -6.445694 -1.477786 -0.594848 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6302658 0.0831358 0.0760849 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 386 symmetry adapted basis functions of A symmetry. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1675.4303121400 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 386 RedAO= T EigKep= 1.08D-03 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Initial guess from the checkpoint file: "/scratch/webmo-13362/379053/Gau-2543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999976 -0.006769 -0.000411 0.001398 Ang= -0.79 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -929.396751816 A.U. after 12 cycles NFock= 12 Conv=0.91D-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 ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001042723 -0.000683363 -0.000026975 2 6 -0.000724790 -0.000616245 0.000559395 3 6 0.000702047 -0.001063542 0.001680172 4 6 0.000649369 0.000673911 0.000340467 5 6 -0.001383158 -0.000850547 0.001075074 6 6 -0.000616972 0.000205656 0.000051964 7 6 0.000290012 -0.000305835 -0.000729074 8 1 -0.000112889 -0.000355926 0.000517875 9 1 -0.000753078 0.000882816 0.000113406 10 1 0.001038544 0.000181713 0.000539292 11 6 -0.000509651 0.001068089 0.000213004 12 1 -0.000332621 -0.000466546 -0.001151439 13 1 0.000072484 -0.001036627 0.000946354 14 1 0.001013712 0.000473035 0.000088867 15 6 0.000756616 0.000164261 -0.002208153 16 6 -0.002060163 -0.000662382 0.001540696 17 6 0.001628467 0.001009952 -0.000456913 18 6 -0.000484856 0.000165027 -0.000352343 19 1 -0.000882708 0.000047504 0.000782317 20 1 -0.000120451 0.000683107 0.001070686 21 1 0.000979894 -0.000986940 -0.000316671 22 6 -0.000457451 -0.001247430 0.000136530 23 6 0.001055848 0.000555516 -0.001098093 24 6 -0.001038040 -0.000438553 0.002049409 25 6 0.001773995 0.000741661 -0.000007644 26 6 0.000847465 0.000452834 0.000781736 27 6 -0.001688076 -0.000246174 0.000074556 28 8 0.000803966 0.002433487 -0.001913386 29 8 0.001184618 -0.002141018 0.001794138 30 1 0.000325522 0.000300471 -0.000153620 31 1 -0.001600086 -0.001049956 -0.000391562 32 6 0.000994994 -0.000316643 0.000680746 33 1 -0.000739104 0.001095437 -0.000007514 34 1 -0.000814175 -0.000678543 0.000269428 35 1 0.000631486 -0.000709011 -0.001464453 36 1 -0.000449096 0.000618648 -0.000187657 37 1 -0.000496451 0.000371973 -0.000631219 38 1 -0.000283325 0.000141173 -0.000663710 39 1 -0.000167942 -0.000342214 0.000371905 40 1 0.000752021 -0.001119071 -0.000897781 41 6 0.001125998 0.000823231 -0.000874447 42 1 -0.000675037 -0.000105157 0.000813445 43 1 -0.000115855 -0.000453740 -0.001236400 44 1 -0.000690734 0.000645720 -0.000003969 45 1 -0.000458268 0.000917879 0.000115864 46 1 0.000349408 -0.000477381 -0.001164947 47 1 0.000679622 -0.000831609 -0.000746421 48 1 0.000457486 0.001259631 -0.000260455 49 1 -0.000607773 0.000661310 0.000390820 50 1 0.001191898 0.000610407 -0.000053302 ------------------------------------------------------------------- Cartesian Forces: Max 0.002433487 RMS 0.000871689 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003887090 RMS 0.000801051 Search for a local minimum. Step number 7 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 3 5 6 7 DE= -1.85D-03 DEPred=-1.69D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 2.54D-01 DXNew= 7.1352D-01 7.6160D-01 Trust test= 1.10D+00 RLast= 2.54D-01 DXMaxT set to 7.14D-01 ITU= 1 0 0 -1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00231 0.00377 0.00385 0.00500 Eigenvalues --- 0.00570 0.00664 0.00961 0.01328 0.01568 Eigenvalues --- 0.01765 0.01941 0.02037 0.02410 0.02569 Eigenvalues --- 0.02598 0.02676 0.02740 0.02748 0.02755 Eigenvalues --- 0.02785 0.02791 0.02815 0.02816 0.02838 Eigenvalues --- 0.02860 0.02865 0.02907 0.03019 0.03349 Eigenvalues --- 0.03603 0.04244 0.04690 0.04860 0.05158 Eigenvalues --- 0.05221 0.05262 0.05360 0.05438 0.05578 Eigenvalues --- 0.05836 0.06776 0.06801 0.06833 0.06920 Eigenvalues --- 0.07085 0.07145 0.07226 0.07690 0.07836 Eigenvalues --- 0.08368 0.09693 0.09909 0.12096 0.13447 Eigenvalues --- 0.15525 0.15803 0.15972 0.15981 0.15993 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16007 0.16015 Eigenvalues --- 0.16033 0.16155 0.16342 0.19032 0.21755 Eigenvalues --- 0.21993 0.22012 0.22083 0.22624 0.23094 Eigenvalues --- 0.23362 0.24333 0.24707 0.24993 0.24998 Eigenvalues --- 0.25082 0.25502 0.26954 0.27743 0.27787 Eigenvalues --- 0.27889 0.28554 0.29275 0.29642 0.30331 Eigenvalues --- 0.30619 0.30695 0.31799 0.31875 0.31928 Eigenvalues --- 0.31996 0.32043 0.32071 0.32098 0.32108 Eigenvalues --- 0.32120 0.32128 0.32170 0.32206 0.32207 Eigenvalues --- 0.32231 0.32253 0.32270 0.32285 0.32329 Eigenvalues --- 0.32395 0.32483 0.33072 0.33157 0.33298 Eigenvalues --- 0.33855 0.33969 0.34543 0.35534 0.39479 Eigenvalues --- 0.42504 0.52067 0.53137 0.53539 0.54018 Eigenvalues --- 0.55001 0.55519 0.55732 0.55901 0.56453 Eigenvalues --- 0.57520 0.59856 0.96213 1.02934 RFO step: Lambda=-1.57033495D-03 EMin= 2.27249260D-03 Quartic linear search produced a step of 0.07644. Iteration 1 RMS(Cart)= 0.08194061 RMS(Int)= 0.00178544 Iteration 2 RMS(Cart)= 0.00337451 RMS(Int)= 0.00002356 Iteration 3 RMS(Cart)= 0.00000699 RMS(Int)= 0.00002340 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002340 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88014 0.00064 0.00010 0.00209 0.00221 2.88235 R2 2.92499 -0.00026 0.00022 0.00116 0.00137 2.92636 R3 2.08120 -0.00097 0.00022 -0.00169 -0.00147 2.07973 R4 2.07760 -0.00119 0.00030 -0.00171 -0.00141 2.07619 R5 2.88288 0.00089 -0.00001 0.00108 0.00108 2.88396 R6 2.07790 -0.00130 0.00027 -0.00204 -0.00177 2.07613 R7 2.07665 -0.00136 0.00033 -0.00219 -0.00186 2.07479 R8 2.86147 0.00033 0.00000 0.00018 0.00018 2.86165 R9 2.08727 -0.00102 0.00021 -0.00159 -0.00138 2.08589 R10 2.08356 -0.00114 0.00026 -0.00192 -0.00166 2.08191 R11 2.57610 -0.00143 -0.00074 -0.00533 -0.00607 2.57002 R12 2.85648 -0.00072 0.00020 -0.00151 -0.00130 2.85518 R13 2.93721 -0.00149 0.00002 -0.00572 -0.00572 2.93150 R14 2.77106 -0.00037 -0.00045 0.00371 0.00327 2.77432 R15 2.92781 -0.00042 0.00007 -0.00098 -0.00091 2.92690 R16 2.92514 -0.00012 -0.00008 -0.00165 -0.00173 2.92341 R17 2.07021 -0.00056 0.00023 -0.00040 -0.00017 2.07004 R18 2.07447 -0.00114 0.00026 -0.00193 -0.00168 2.07280 R19 2.07652 -0.00116 0.00023 -0.00194 -0.00172 2.07480 R20 2.07308 -0.00116 0.00027 -0.00181 -0.00154 2.07154 R21 2.07428 -0.00127 0.00024 -0.00219 -0.00195 2.07233 R22 2.07657 -0.00106 0.00025 -0.00176 -0.00151 2.07507 R23 2.56819 0.00007 -0.00052 -0.00432 -0.00484 2.56334 R24 2.05218 0.00027 0.00010 0.00123 0.00133 2.05351 R25 2.74297 0.00109 -0.00006 0.00604 0.00598 2.74895 R26 2.05176 0.00036 0.00040 0.00154 0.00194 2.05371 R27 2.85812 -0.00104 -0.00007 -0.00393 -0.00399 2.85413 R28 2.58901 -0.00047 -0.00032 -0.00453 -0.00485 2.58416 R29 2.06498 -0.00081 0.00021 -0.00148 -0.00127 2.06371 R30 2.07238 -0.00118 0.00030 -0.00167 -0.00137 2.07101 R31 2.07899 -0.00124 0.00026 -0.00181 -0.00155 2.07744 R32 2.71008 0.00124 -0.00015 0.00496 0.00481 2.71488 R33 2.06321 -0.00071 0.00016 -0.00126 -0.00110 2.06211 R34 2.56820 0.00115 -0.00048 -0.00277 -0.00325 2.56495 R35 2.04362 0.00078 -0.00003 0.00113 0.00109 2.04471 R36 2.75094 0.00077 -0.00010 0.00605 0.00595 2.75688 R37 2.06419 -0.00049 0.00016 -0.00089 -0.00073 2.06346 R38 2.57742 -0.00029 -0.00032 -0.00375 -0.00407 2.57336 R39 2.87524 -0.00036 0.00006 -0.00159 -0.00153 2.87371 R40 2.77121 -0.00025 -0.00031 0.00275 0.00245 2.77366 R41 2.05654 -0.00185 0.00027 -0.00305 -0.00278 2.05377 R42 2.30304 0.00311 -0.00031 -0.00119 -0.00150 2.30153 R43 2.57749 -0.00014 -0.00015 -0.00140 -0.00155 2.57595 R44 1.84307 0.00003 -0.00014 -0.00040 -0.00054 1.84253 R45 2.07609 -0.00132 0.00030 -0.00216 -0.00186 2.07423 R46 2.06802 -0.00106 0.00025 -0.00190 -0.00165 2.06638 R47 2.08115 -0.00167 0.00031 -0.00274 -0.00243 2.07873 R48 2.06786 -0.00099 0.00049 -0.00138 -0.00089 2.06697 R49 2.08251 -0.00129 0.00020 -0.00228 -0.00208 2.08043 R50 2.07757 -0.00085 0.00016 -0.00148 -0.00132 2.07625 A1 1.96808 -0.00026 0.00029 0.00215 0.00241 1.97049 A2 1.89036 -0.00017 -0.00010 0.00077 0.00066 1.89102 A3 1.93948 0.00070 -0.00034 0.00080 0.00049 1.93997 A4 1.90217 0.00015 -0.00007 -0.00080 -0.00085 1.90132 A5 1.90272 -0.00037 0.00027 -0.00312 -0.00285 1.89987 A6 1.85740 -0.00004 -0.00008 0.00010 0.00001 1.85741 A7 1.89182 0.00051 0.00019 0.00563 0.00572 1.89754 A8 1.92796 -0.00022 -0.00006 -0.00237 -0.00239 1.92557 A9 1.93474 -0.00008 -0.00005 -0.00039 -0.00043 1.93430 A10 1.92183 -0.00024 -0.00002 -0.00322 -0.00321 1.91863 A11 1.92570 -0.00006 0.00005 0.00150 0.00157 1.92727 A12 1.86206 0.00008 -0.00012 -0.00135 -0.00148 1.86059 A13 1.99136 -0.00102 -0.00010 -0.00441 -0.00457 1.98679 A14 1.91867 0.00025 0.00014 -0.00011 0.00001 1.91868 A15 1.92484 0.00059 -0.00042 0.00363 0.00326 1.92810 A16 1.90470 0.00024 0.00005 -0.00094 -0.00087 1.90384 A17 1.88442 0.00028 0.00011 0.00356 0.00368 1.88810 A18 1.83283 -0.00028 0.00025 -0.00147 -0.00122 1.83160 A19 2.14631 0.00000 0.00023 -0.00002 0.00005 2.14636 A20 1.95582 0.00183 0.00058 0.00513 0.00566 1.96147 A21 2.18104 -0.00183 -0.00075 -0.00524 -0.00603 2.17501 A22 2.11939 0.00137 0.00035 0.00815 0.00839 2.12778 A23 2.16981 -0.00199 -0.00201 -0.00994 -0.01193 2.15788 A24 1.99393 0.00062 0.00167 0.00191 0.00359 1.99752 A25 1.94433 -0.00036 -0.00019 -0.00053 -0.00075 1.94359 A26 1.85132 0.00066 -0.00047 0.00599 0.00553 1.85684 A27 1.91681 0.00005 0.00000 0.00127 0.00128 1.91809 A28 1.93980 -0.00031 0.00055 -0.00216 -0.00160 1.93820 A29 1.91344 0.00015 0.00011 -0.00338 -0.00328 1.91017 A30 1.89680 -0.00018 -0.00001 -0.00089 -0.00092 1.89588 A31 1.98074 -0.00048 0.00032 -0.00211 -0.00179 1.97895 A32 1.93718 0.00032 0.00001 0.00150 0.00151 1.93870 A33 1.90995 -0.00002 -0.00001 0.00000 -0.00001 1.90994 A34 1.88659 0.00002 -0.00001 0.00038 0.00038 1.88697 A35 1.86313 0.00026 -0.00029 0.00041 0.00012 1.86325 A36 1.88241 -0.00009 -0.00004 -0.00016 -0.00020 1.88221 A37 1.94757 0.00015 -0.00005 0.00006 0.00000 1.94757 A38 1.94298 -0.00020 0.00010 -0.00151 -0.00141 1.94157 A39 1.93059 0.00005 0.00008 -0.00007 0.00001 1.93059 A40 1.87221 0.00000 -0.00006 -0.00015 -0.00022 1.87200 A41 1.88814 -0.00012 -0.00005 -0.00026 -0.00031 1.88784 A42 1.87958 0.00011 -0.00002 0.00204 0.00202 1.88159 A43 2.26408 -0.00301 -0.00170 -0.01543 -0.01714 2.24693 A44 1.99987 0.00102 0.00094 0.00379 0.00472 2.00458 A45 2.01604 0.00199 0.00091 0.01208 0.01299 2.02903 A46 2.19213 0.00016 0.00047 0.00116 0.00161 2.19374 A47 2.08950 -0.00047 -0.00061 -0.00154 -0.00217 2.08733 A48 2.00013 0.00032 0.00021 0.00087 0.00106 2.00119 A49 2.08616 -0.00108 -0.00019 -0.00633 -0.00652 2.07964 A50 2.05609 0.00108 -0.00010 0.00188 0.00178 2.05787 A51 2.14080 0.00000 0.00029 0.00446 0.00474 2.14554 A52 1.96014 -0.00022 0.00043 0.00252 0.00296 1.96310 A53 1.94133 -0.00066 0.00030 -0.00279 -0.00250 1.93883 A54 1.93535 0.00053 -0.00051 -0.00101 -0.00153 1.93383 A55 1.87091 0.00069 -0.00054 0.00496 0.00442 1.87532 A56 1.87856 -0.00010 -0.00001 -0.00033 -0.00033 1.87823 A57 1.87365 -0.00022 0.00032 -0.00337 -0.00306 1.87059 A58 2.22421 0.00003 0.00016 0.00163 0.00175 2.22596 A59 2.04280 -0.00017 0.00031 0.00111 0.00138 2.04418 A60 2.01601 0.00014 -0.00045 -0.00247 -0.00296 2.01304 A61 2.13512 0.00035 0.00011 -0.00065 -0.00054 2.13458 A62 2.07341 -0.00029 0.00006 -0.00089 -0.00083 2.07258 A63 2.07463 -0.00006 -0.00018 0.00152 0.00134 2.07596 A64 2.26484 -0.00188 0.00028 -0.00397 -0.00373 2.26111 A65 2.03103 0.00114 -0.00006 0.00463 0.00453 2.03555 A66 1.98310 0.00074 -0.00032 -0.00192 -0.00227 1.98082 A67 2.29240 -0.00319 0.00051 -0.00446 -0.00395 2.28845 A68 1.96030 0.00116 -0.00047 -0.00178 -0.00225 1.95805 A69 2.03043 0.00203 -0.00004 0.00630 0.00625 2.03668 A70 2.34171 -0.00270 0.00017 -0.00586 -0.00569 2.33602 A71 2.03212 0.00196 -0.00010 0.00699 0.00689 2.03900 A72 1.90683 0.00075 -0.00008 -0.00083 -0.00091 1.90592 A73 2.13112 0.00134 -0.00059 0.00262 0.00202 2.13314 A74 2.05580 -0.00389 0.00087 -0.01073 -0.00987 2.04593 A75 2.09537 0.00258 -0.00030 0.00853 0.00822 2.10359 A76 1.82374 -0.00084 -0.00007 -0.00182 -0.00189 1.82185 A77 1.94207 0.00008 -0.00020 -0.00097 -0.00117 1.94090 A78 1.95798 -0.00013 0.00021 0.00069 0.00090 1.95888 A79 1.91920 -0.00001 0.00026 0.00008 0.00034 1.91953 A80 1.89296 0.00011 -0.00032 0.00139 0.00108 1.89404 A81 1.86635 -0.00021 0.00019 -0.00260 -0.00242 1.86393 A82 1.88199 0.00015 -0.00014 0.00132 0.00119 1.88318 A83 1.96823 0.00023 -0.00017 0.00182 0.00164 1.96986 A84 1.95863 -0.00031 -0.00032 -0.00457 -0.00490 1.95373 A85 1.91238 -0.00031 0.00059 0.00084 0.00143 1.91381 A86 1.88335 -0.00016 -0.00004 -0.00193 -0.00197 1.88138 A87 1.88358 0.00037 -0.00024 0.00363 0.00338 1.88696 A88 1.85263 0.00020 0.00019 0.00042 0.00061 1.85325 D1 -1.09751 0.00014 0.00073 0.01071 0.01144 -1.08606 D2 1.00950 0.00003 0.00079 0.00886 0.00965 1.01916 D3 3.06975 -0.00007 0.00057 0.00546 0.00605 3.07579 D4 1.00904 0.00004 0.00076 0.01160 0.01235 1.02139 D5 3.11605 -0.00007 0.00082 0.00975 0.01056 3.12661 D6 -1.10689 -0.00017 0.00061 0.00635 0.00696 -1.09993 D7 3.04332 0.00029 0.00042 0.01263 0.01304 3.05636 D8 -1.13286 0.00018 0.00048 0.01078 0.01125 -1.12161 D9 0.92738 0.00008 0.00026 0.00737 0.00765 0.93503 D10 0.75241 -0.00038 -0.00037 -0.01185 -0.01226 0.74015 D11 2.86548 -0.00054 -0.00011 -0.01101 -0.01114 2.85434 D12 -1.37098 -0.00036 -0.00038 -0.00809 -0.00849 -1.37948 D13 -1.34736 -0.00010 -0.00038 -0.01366 -0.01406 -1.36142 D14 0.76571 -0.00026 -0.00013 -0.01281 -0.01294 0.75277 D15 2.81242 -0.00008 -0.00040 -0.00990 -0.01029 2.80213 D16 2.91520 0.00007 -0.00040 -0.01162 -0.01205 2.90315 D17 -1.25492 -0.00009 -0.00014 -0.01078 -0.01093 -1.26584 D18 0.79180 0.00009 -0.00042 -0.00786 -0.00828 0.78352 D19 0.80158 -0.00017 -0.00005 0.00603 0.00599 0.80757 D20 -1.34451 0.00006 -0.00015 0.01054 0.01041 -1.33411 D21 2.92582 -0.00009 -0.00030 0.01029 0.01000 2.93582 D22 -1.30923 -0.00007 -0.00008 0.00738 0.00730 -1.30192 D23 2.82787 0.00016 -0.00018 0.01188 0.01171 2.83958 D24 0.81501 0.00001 -0.00033 0.01163 0.01131 0.82632 D25 2.92308 0.00001 0.00004 0.01008 0.01012 2.93319 D26 0.77698 0.00024 -0.00006 0.01458 0.01453 0.79151 D27 -1.23587 0.00010 -0.00021 0.01433 0.01412 -1.22175 D28 -0.20176 -0.00009 -0.00126 -0.02565 -0.02689 -0.22865 D29 2.94555 0.00013 -0.00401 -0.00169 -0.00562 2.93993 D30 1.95191 -0.00030 -0.00111 -0.02964 -0.03076 1.92115 D31 -1.18396 -0.00009 -0.00385 -0.00568 -0.00949 -1.19346 D32 -2.34814 -0.00037 -0.00073 -0.02998 -0.03071 -2.37886 D33 0.79917 -0.00015 -0.00348 -0.00603 -0.00945 0.78972 D34 -0.15678 0.00022 0.00177 0.02809 0.02990 -0.12688 D35 2.97264 0.00039 0.00235 0.04051 0.04282 3.01546 D36 2.97834 -0.00002 0.00490 0.00104 0.00604 2.98439 D37 -0.17543 0.00016 0.00549 0.01345 0.01897 -0.15646 D38 2.72086 0.00006 0.00572 -0.02684 -0.02112 2.69974 D39 -1.43089 -0.00020 0.00530 -0.03147 -0.02616 -1.45706 D40 0.62251 -0.00034 0.00572 -0.03322 -0.02749 0.59502 D41 -0.41488 0.00028 0.00288 -0.00234 0.00054 -0.41434 D42 1.71655 0.00001 0.00246 -0.00696 -0.00451 1.71205 D43 -2.51322 -0.00013 0.00289 -0.00871 -0.00584 -2.51906 D44 -0.11958 -0.00008 -0.00087 -0.00887 -0.00971 -0.12929 D45 -2.18011 -0.00048 -0.00052 -0.01463 -0.01512 -2.19523 D46 2.00577 -0.00016 -0.00092 -0.00993 -0.01082 1.99495 D47 3.03304 -0.00022 -0.00136 -0.02003 -0.02143 3.01162 D48 0.97251 -0.00062 -0.00100 -0.02579 -0.02683 0.94568 D49 -1.12479 -0.00030 -0.00141 -0.02109 -0.02253 -1.14733 D50 -0.44751 -0.00127 -0.00040 -0.07898 -0.07933 -0.52684 D51 2.78499 -0.00145 -0.00237 -0.08608 -0.08839 2.69659 D52 2.68269 -0.00110 0.00013 -0.06732 -0.06724 2.61545 D53 -0.36800 -0.00128 -0.00184 -0.07442 -0.07630 -0.44430 D54 2.99785 0.00012 -0.00138 -0.02417 -0.02554 2.97231 D55 -1.15659 0.00004 -0.00116 -0.02407 -0.02521 -1.18180 D56 0.91896 0.00012 -0.00120 -0.02334 -0.02453 0.89443 D57 -1.16935 -0.00008 -0.00159 -0.02230 -0.02390 -1.19324 D58 0.95940 -0.00016 -0.00137 -0.02219 -0.02357 0.93584 D59 3.03495 -0.00008 -0.00142 -0.02146 -0.02289 3.01206 D60 0.93779 -0.00021 -0.00112 -0.02842 -0.02955 0.90825 D61 3.06654 -0.00029 -0.00090 -0.02831 -0.02921 3.03733 D62 -1.14109 -0.00021 -0.00095 -0.02759 -0.02854 -1.16963 D63 1.16591 -0.00067 -0.00084 -0.09536 -0.09622 1.06969 D64 -3.02612 -0.00070 -0.00089 -0.09655 -0.09745 -3.12357 D65 -0.93704 -0.00065 -0.00080 -0.09502 -0.09583 -1.03287 D66 -0.97586 -0.00035 -0.00068 -0.09331 -0.09397 -1.06983 D67 1.11530 -0.00038 -0.00073 -0.09449 -0.09520 1.02010 D68 -3.07880 -0.00033 -0.00064 -0.09297 -0.09359 3.11080 D69 -3.09918 0.00005 -0.00141 -0.08801 -0.08942 3.09459 D70 -1.00802 0.00003 -0.00146 -0.08919 -0.09065 -1.09867 D71 1.08107 0.00007 -0.00137 -0.08767 -0.08904 0.99203 D72 -3.09909 -0.00024 -0.00067 -0.01266 -0.01333 -3.11241 D73 -0.01809 -0.00006 0.00075 -0.00233 -0.00159 -0.01968 D74 -0.04909 -0.00010 0.00132 -0.00587 -0.00454 -0.05363 D75 3.03191 0.00007 0.00273 0.00446 0.00719 3.03910 D76 -0.08585 0.00025 0.00075 0.01105 0.01181 -0.07404 D77 3.03828 0.00020 0.00092 0.01101 0.01193 3.05022 D78 3.11361 0.00011 -0.00057 0.00126 0.00069 3.11430 D79 -0.04544 0.00005 -0.00040 0.00122 0.00081 -0.04463 D80 -2.81899 -0.00050 -0.00214 -0.07481 -0.07695 -2.89595 D81 -0.72206 -0.00022 -0.00233 -0.06868 -0.07101 -0.79307 D82 1.36164 -0.00058 -0.00207 -0.07541 -0.07748 1.28416 D83 0.34094 -0.00045 -0.00231 -0.07474 -0.07705 0.26390 D84 2.43787 -0.00018 -0.00250 -0.06860 -0.07110 2.36677 D85 -1.76161 -0.00054 -0.00224 -0.07534 -0.07757 -1.83918 D86 -3.10669 -0.00037 -0.00135 -0.03065 -0.03201 -3.13870 D87 0.01459 -0.00016 -0.00040 -0.01364 -0.01403 0.00056 D88 0.01686 -0.00044 -0.00118 -0.03081 -0.03201 -0.01515 D89 3.13814 -0.00023 -0.00024 -0.01380 -0.01403 3.12411 D90 3.13841 0.00008 0.00063 0.00966 0.01027 -3.13451 D91 -0.01110 0.00014 0.00024 0.00592 0.00615 -0.00495 D92 0.01686 -0.00012 -0.00032 -0.00717 -0.00748 0.00938 D93 -3.13265 -0.00006 -0.00070 -0.01090 -0.01159 3.13894 D94 3.08178 -0.00025 -0.00160 -0.03056 -0.03218 3.04961 D95 0.04624 -0.00026 -0.00026 -0.01482 -0.01506 0.03118 D96 -0.05188 -0.00031 -0.00122 -0.02681 -0.02804 -0.07992 D97 -3.08743 -0.00032 0.00013 -0.01107 -0.01093 -3.09836 D98 0.44626 0.00013 0.00236 0.03330 0.03565 0.48191 D99 -2.70696 0.00022 0.00254 0.04051 0.04302 -2.66394 D100 -2.79903 0.00017 0.00105 0.01824 0.01932 -2.77971 D101 0.33094 0.00026 0.00123 0.02545 0.02668 0.35762 D102 0.16417 -0.00054 0.00072 -0.00355 -0.00284 0.16133 D103 -3.06352 -0.00028 0.00057 0.00153 0.00211 -3.06140 D104 -2.96542 -0.00062 0.00053 -0.01095 -0.01043 -2.97584 D105 0.09008 -0.00036 0.00039 -0.00587 -0.00548 0.08460 D106 0.86850 0.00012 0.00171 0.04957 0.05127 0.91977 D107 2.99281 0.00024 0.00130 0.05116 0.05246 3.04527 D108 -1.19607 0.00034 0.00144 0.05334 0.05478 -1.14129 D109 -2.28284 0.00016 0.00187 0.05554 0.05742 -2.22542 D110 -0.15852 0.00027 0.00146 0.05714 0.05861 -0.09991 D111 1.93578 0.00038 0.00160 0.05932 0.06093 1.99671 D112 3.13027 0.00049 0.00043 0.01546 0.01588 -3.13703 D113 0.03423 -0.00027 0.00076 0.00432 0.00507 0.03930 D114 0.07033 0.00018 0.00057 0.01033 0.01090 0.08123 D115 -3.02571 -0.00057 0.00089 -0.00081 0.00009 -3.02562 D116 3.07626 0.00045 0.00017 0.01856 0.01875 3.09501 D117 -0.02075 -0.00026 0.00050 0.00781 0.00829 -0.01246 Item Value Threshold Converged? Maximum Force 0.003887 0.000450 NO RMS Force 0.000801 0.000300 NO Maximum Displacement 0.329359 0.001800 NO RMS Displacement 0.082124 0.001200 NO Predicted change in Energy=-9.657449D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014010 -0.271802 -0.006908 2 6 0 0.195230 -0.500351 1.486558 3 6 0 1.689705 -0.431432 1.787977 4 6 0 2.390008 0.747066 1.144639 5 6 0 1.818632 1.506899 0.172127 6 6 0 0.461341 1.125659 -0.475091 7 6 0 0.581594 1.052282 -2.017519 8 1 0 0.748615 2.027564 -2.487488 9 1 0 1.398138 0.384472 -2.318230 10 1 0 -0.351064 0.653823 -2.438054 11 6 0 -0.599596 2.191519 -0.112366 12 1 0 -0.758389 2.250265 0.970691 13 1 0 -0.293022 3.188558 -0.450786 14 1 0 -1.561496 1.956779 -0.587152 15 6 0 2.417472 2.739923 -0.353597 16 6 0 3.217516 3.632690 0.281135 17 6 0 3.749058 4.857054 -0.297220 18 6 0 3.486696 5.156986 -1.754042 19 1 0 4.124499 5.956375 -2.137184 20 1 0 3.659908 4.271626 -2.376296 21 1 0 2.441896 5.462466 -1.907714 22 6 0 4.451971 5.698412 0.520107 23 6 0 5.060029 6.952330 0.170920 24 6 0 5.744489 7.702294 1.071678 25 6 0 6.503946 8.931621 0.870905 26 6 0 6.374690 9.923257 -0.053402 27 6 0 5.363134 10.241809 -1.068087 28 8 0 5.464344 11.205667 -1.805691 29 8 0 4.267538 9.433262 -1.131715 30 1 0 3.710971 9.833625 -1.824977 31 1 0 7.124905 10.709433 -0.037454 32 6 0 7.616424 9.093131 1.895032 33 1 0 8.254981 8.201105 1.931593 34 1 0 8.246148 9.962837 1.688253 35 1 0 7.186946 9.217993 2.900014 36 1 0 5.839483 7.291551 2.078948 37 1 0 4.977849 7.304472 -0.848885 38 1 0 4.570972 5.395701 1.561725 39 1 0 3.472078 3.477083 1.326153 40 1 0 2.117305 2.998039 -1.365592 41 6 0 3.788890 0.947042 1.679376 42 1 0 4.445225 1.460809 0.971100 43 1 0 3.792051 1.521445 2.618559 44 1 0 4.237233 -0.027907 1.915193 45 1 0 2.182321 -1.364623 1.464143 46 1 0 1.861652 -0.381871 2.875044 47 1 0 -0.339676 0.262999 2.068092 48 1 0 -0.213174 -1.472097 1.793754 49 1 0 0.546533 -1.042623 -0.557205 50 1 0 -1.069740 -0.398737 -0.283315 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525273 0.000000 3 C 2.479867 1.526126 0.000000 4 C 2.853675 2.547550 1.514320 0.000000 5 C 2.560158 2.896933 2.526800 1.359998 0.000000 6 C 1.548564 2.561795 3.009134 2.546884 1.551282 7 C 2.480020 3.852078 4.232153 3.655512 2.555678 8 H 3.467270 4.742324 5.021147 4.186430 2.913689 9 H 2.786946 4.087336 4.196624 3.620324 2.763790 10 H 2.623139 4.127122 4.816831 4.511969 3.499767 11 C 2.534163 3.230243 3.966368 3.550245 2.529322 12 H 2.805463 2.956586 3.721911 3.493175 2.798453 13 H 3.499852 4.195205 4.695486 3.962942 2.770394 14 H 2.774521 3.663857 4.681356 4.480724 3.493446 15 C 3.886230 4.338653 3.895314 2.493380 1.468109 16 C 5.076495 5.260161 4.595853 3.123658 2.547106 17 C 6.367899 6.671833 6.046244 4.562672 3.894916 18 C 6.691724 7.303472 6.856055 5.390035 4.451483 19 H 7.775315 8.382122 7.882841 6.396539 5.517950 20 H 6.305110 7.049639 6.583435 5.141221 4.186702 21 H 6.521225 7.219681 6.997282 5.617344 4.512284 22 C 7.474369 7.581461 6.841973 5.399774 4.962293 23 C 8.829812 8.996646 8.276104 6.825133 6.337142 24 C 9.894942 9.912103 9.116570 7.722245 7.389483 25 C 11.311822 11.364023 10.568098 9.164407 8.807210 26 C 12.031496 12.215106 11.513442 10.075489 9.573067 27 C 11.856467 12.191286 11.643421 10.192438 9.507907 28 O 12.844466 13.252673 12.750860 11.293287 10.548417 29 O 10.667011 11.050598 10.605754 9.173707 8.397879 30 H 10.922478 11.406917 11.068439 9.650343 8.769478 31 H 13.097808 13.266585 12.529664 11.093482 10.624834 32 C 12.228773 12.135727 11.218501 9.875997 9.702253 33 H 11.996840 11.868993 10.846390 9.517348 9.451704 34 H 13.260906 13.203646 12.289740 10.932535 10.729142 35 H 12.262144 12.055213 11.160989 9.891843 9.783718 36 H 9.788692 9.639619 8.772103 7.456681 7.298316 37 H 9.111944 9.446852 8.809605 7.326024 6.680941 38 H 7.456759 7.342765 6.504488 5.151735 4.962775 39 H 5.289992 5.155914 4.320489 2.942247 2.819094 40 H 4.132842 4.905901 4.678579 3.382677 2.162703 41 C 4.334880 3.878985 2.513675 1.510895 2.543060 42 H 4.882952 4.708960 3.441040 2.182535 2.745810 43 H 4.959326 4.278575 2.987215 2.176655 3.143186 44 H 4.671941 4.092032 2.582424 2.146294 3.353139 45 H 2.860441 2.167026 1.103805 2.145798 3.169734 46 H 3.440330 2.172301 1.101697 2.132594 3.297735 47 H 2.167417 1.098640 2.163119 2.922030 3.130537 48 H 2.173191 1.097931 2.168863 3.481752 3.953774 49 H 1.100545 2.143465 2.679604 3.081828 2.941126 50 H 1.098671 2.177825 3.450486 3.914304 3.490211 6 7 8 9 10 6 C 0.000000 7 C 1.548848 0.000000 8 H 2.223894 1.095419 0.000000 9 H 2.196385 1.096878 1.774902 0.000000 10 H 2.176202 1.097939 1.760371 1.773870 0.000000 11 C 1.547001 2.514494 2.736012 3.481694 2.799125 12 H 2.200628 3.487136 3.778844 4.353021 3.786038 13 H 2.196635 2.789853 2.565359 3.769650 3.221410 14 H 2.189791 2.730732 2.992140 3.772030 2.566842 15 C 2.539106 2.997869 2.801076 3.232178 4.044943 16 C 3.801788 4.346310 4.041928 4.540679 5.385389 17 C 4.976348 5.241045 4.669684 5.441994 6.249907 18 C 5.200009 5.035637 4.222358 5.239969 5.956069 19 H 6.286263 6.051167 5.191807 6.205798 6.945376 20 H 4.872630 4.468659 3.677472 4.497659 5.401871 21 H 4.978243 4.787745 3.873227 5.200382 5.586138 22 C 6.150254 6.557888 6.019601 6.754259 7.567546 23 C 7.450863 7.723743 7.064611 7.920989 8.703899 24 C 8.576496 8.967792 8.356373 9.161483 9.957657 25 C 9.962822 10.271379 9.595240 10.454359 11.245547 26 C 10.608641 10.775525 9.995972 10.994723 11.698066 27 C 10.367421 10.402498 9.527975 10.698184 11.245371 28 O 11.331686 11.268423 10.341205 11.571301 12.064837 29 O 9.161581 9.198460 8.310553 9.566707 10.005827 30 H 9.392069 9.324273 8.375503 9.740584 10.057075 31 H 11.680897 11.831997 11.046926 12.025083 12.758068 32 C 10.967831 11.377704 10.784040 11.500409 12.388641 33 H 10.797912 11.206339 10.676442 11.232856 12.252318 34 H 11.974097 12.323803 11.688386 12.437533 13.326523 35 H 11.050383 11.597054 11.053486 11.780130 12.596094 36 H 8.571217 9.129892 8.630112 9.314959 10.138324 37 H 7.662656 7.731924 6.958246 7.928412 8.669136 38 H 6.266653 6.898653 6.507755 7.087548 7.918970 39 H 4.223532 5.041301 4.905326 5.210279 6.062712 40 H 2.653491 2.563082 2.018362 2.873230 3.569086 41 C 3.968150 4.895392 5.270062 4.691805 5.846232 42 H 4.251486 4.901672 5.093915 4.611175 5.939525 43 H 4.562997 5.658654 5.965767 5.603161 6.594506 44 H 4.615359 5.476928 5.981557 5.113941 6.361446 45 H 3.594984 4.530534 5.401652 4.240358 5.071421 46 H 3.931529 5.256664 5.983392 5.269936 5.847887 47 H 2.802425 4.261915 5.005135 4.719594 4.523077 48 H 3.514394 4.640038 5.612638 4.790782 4.737801 49 H 2.171508 2.553894 3.632201 2.421372 2.687229 50 H 2.169048 2.799969 3.748565 3.293132 2.503454 11 12 13 14 15 11 C 0.000000 12 H 1.096211 0.000000 13 H 1.096632 1.765660 0.000000 14 H 1.098078 1.777073 1.773387 0.000000 15 C 3.075977 3.475571 2.749090 4.062025 0.000000 16 C 4.099044 4.265491 3.613425 5.138245 1.356463 17 C 5.103924 5.359107 4.375600 6.057858 2.501709 18 C 5.309131 5.821850 4.456394 6.089926 2.991100 19 H 6.371115 6.872898 5.478982 7.122493 4.054712 20 H 5.253151 5.899963 4.528386 5.985199 2.825079 21 H 4.813839 5.370780 3.843576 5.482779 3.134983 22 C 6.181962 6.264232 5.454994 7.168516 3.695295 23 C 7.401143 7.523499 6.573252 8.329153 5.000260 24 C 8.486343 8.486592 7.690464 9.441402 6.142115 25 C 9.841550 9.868737 8.996022 10.762235 7.519029 26 C 10.412681 10.526366 9.485382 11.257562 8.206704 27 C 10.063534 10.271049 9.062092 10.808493 8.091089 28 O 10.995162 11.252997 9.962785 11.678579 9.113772 29 O 8.784697 9.015292 7.762648 9.495893 6.987775 30 H 8.939564 9.235707 7.878913 9.559070 7.359260 31 H 11.499060 11.606903 10.571662 12.343609 9.261370 32 C 10.916267 10.854341 10.145254 11.887934 8.511680 33 H 10.894789 10.843278 10.191649 11.903735 8.314032 34 H 11.911456 11.877725 11.107824 12.863293 9.503321 35 H 10.912195 10.742433 10.175061 11.892047 8.677515 36 H 8.501407 8.377035 7.800110 9.504860 6.192314 37 H 7.602147 7.858771 6.699351 8.451589 5.256991 38 H 6.309051 6.216524 5.707899 7.351939 3.919079 39 H 4.505612 4.419082 4.173337 5.595438 2.115931 40 H 3.098806 3.779814 2.585119 3.901765 1.086672 41 C 4.900803 4.783134 5.120936 5.897741 3.037793 42 H 5.211339 5.263159 5.240025 6.225338 2.739113 43 H 5.214740 4.894196 5.374752 6.255123 3.493976 44 H 5.694889 5.571211 6.038768 6.620119 4.014950 45 H 4.782321 4.686010 5.525010 5.408853 4.495195 46 H 4.648084 4.173645 5.334015 5.401298 4.525334 47 H 2.922523 2.308427 3.860805 3.378173 4.427368 48 H 4.147855 3.851061 5.173591 4.386785 5.410409 49 H 3.459937 3.857512 4.314982 3.666210 4.224870 50 H 2.638122 2.947318 3.674238 2.425407 4.692203 16 17 18 19 20 16 C 0.000000 17 C 1.454682 0.000000 18 C 2.556928 1.510339 0.000000 19 H 3.474247 2.175989 1.092068 0.000000 20 H 2.768735 2.161766 1.095932 1.763916 0.000000 21 H 2.956472 2.160761 1.099336 1.768546 1.766698 22 C 2.418304 1.367477 2.529160 2.689791 3.324490 23 C 3.798290 2.515547 3.066612 2.682253 3.954089 24 C 4.855123 3.735105 4.422772 3.996172 5.291832 25 C 6.263155 5.055296 5.499273 4.854117 6.352041 26 C 7.046339 5.711375 5.826665 5.014146 6.686316 27 C 7.078455 5.674069 5.463239 4.587170 6.344721 28 O 8.170255 6.747042 6.363985 5.427720 7.187664 29 O 6.061792 4.680478 4.391303 3.622178 5.344220 30 H 6.567404 5.205934 4.682550 3.911719 5.589490 31 H 8.090085 6.761224 6.856595 6.000238 7.676050 32 C 7.195239 6.140589 6.772269 6.188016 7.559443 33 H 6.997891 6.037684 6.751822 6.217285 7.423841 34 H 8.205965 7.087661 7.589333 6.904614 8.363255 35 H 7.335564 6.407742 7.200268 6.737217 8.046490 36 H 4.847071 3.992846 4.978331 4.743377 5.806866 37 H 4.225837 2.793585 2.766684 2.050680 3.642542 38 H 2.565142 2.102702 3.496705 3.767707 4.195425 39 H 1.086774 2.148576 3.508545 4.308972 3.791400 40 H 2.079653 2.694434 2.585958 3.657312 2.241243 41 C 3.081274 4.381405 5.440892 6.306518 5.245757 42 H 2.588511 3.691581 4.691152 5.474889 4.440999 43 H 3.201717 4.430565 5.694738 6.511237 5.703467 44 H 4.136417 5.384788 6.396070 7.228146 6.102145 45 H 5.238729 6.653295 7.388471 8.386813 6.978506 46 H 4.968242 6.408736 7.399199 8.391440 7.243295 47 H 5.215520 6.589217 7.293897 8.368257 7.198496 48 H 6.333760 7.754329 8.379776 9.457795 8.085817 49 H 5.449360 6.717883 6.965065 8.017740 6.422105 50 H 5.911986 7.130523 7.334181 8.414535 6.968675 21 22 23 24 25 21 H 0.000000 22 C 3.160758 0.000000 23 C 3.659922 1.436654 0.000000 24 C 4.980033 2.447524 1.357312 0.000000 25 C 6.021296 3.845425 2.548032 1.458879 0.000000 26 C 6.229286 4.677080 3.256542 2.568197 1.361761 27 C 5.663985 4.898473 3.528128 3.342628 2.603408 28 O 6.490760 6.063340 4.707584 4.542175 3.662817 29 O 4.438735 4.087986 2.912031 3.167423 3.043624 30 H 4.552409 4.811287 3.755719 4.131389 3.985235 31 H 7.277301 5.706643 4.292197 3.489786 2.090771 32 C 7.376880 4.840279 3.753765 2.473152 1.520701 33 H 7.485478 4.766408 3.855792 2.700155 2.173669 34 H 8.177632 5.826290 4.638621 3.427611 2.183285 35 H 7.728760 5.052870 4.135815 2.778640 2.160042 36 H 5.548209 2.625503 2.088825 1.091937 2.142593 37 H 3.308348 2.174882 1.082016 2.105839 2.816782 38 H 4.071170 1.091221 2.143970 2.633944 4.088563 39 H 3.932038 2.558164 3.991678 4.804270 6.257112 40 H 2.544142 4.037145 5.163033 6.420807 7.710508 41 C 5.922048 4.935493 6.320974 7.058830 8.472228 42 H 5.321105 4.261540 5.583464 6.376076 7.749929 43 H 6.151562 4.720810 6.090420 6.663914 8.082040 44 H 6.926908 5.897721 7.241767 7.920818 9.300627 45 H 7.618789 7.478569 8.895242 9.749464 11.182174 46 H 7.574149 7.016076 8.445851 9.147802 10.597575 47 H 7.111865 7.409444 8.803591 9.661936 11.109159 48 H 8.296893 8.648813 10.070314 10.962874 12.418080 49 H 6.908868 7.864770 9.209836 10.302698 11.705375 50 H 7.023102 8.264987 9.582201 10.672227 12.072635 26 27 28 29 30 26 C 0.000000 27 C 1.467756 0.000000 28 O 2.354533 1.217919 0.000000 29 O 2.417218 1.363132 2.242322 0.000000 30 H 3.200299 1.862563 2.226475 0.975023 0.000000 31 H 1.086807 2.093970 2.475959 3.315202 3.951863 32 C 2.455078 3.895748 4.773847 4.526801 5.444205 33 H 3.231332 4.639540 5.548184 5.177042 6.117595 34 H 2.556811 3.998375 4.635807 4.905303 5.738233 35 H 3.143219 4.485568 5.390907 4.982381 5.898046 36 H 3.429174 4.339903 5.527337 4.167288 5.121848 37 H 3.072783 2.970596 4.046169 2.261919 2.992382 38 H 5.134277 5.570296 6.774460 4.862981 5.648408 39 H 7.202880 7.420916 8.573715 6.492298 7.098754 40 H 8.234429 7.943307 8.874769 6.788984 7.033921 41 C 9.500595 9.819342 10.963221 8.952500 9.552900 42 H 8.739878 9.061281 10.183881 8.247024 8.857834 43 H 9.186939 9.597104 10.777510 8.768551 9.425705 44 H 10.366762 10.753357 11.897226 9.939733 10.560097 45 H 12.136521 12.297928 13.396854 11.299599 11.770975 46 H 11.624929 11.860491 13.006141 10.871027 11.395900 47 H 11.954247 11.913619 12.978244 10.749833 11.097774 48 H 13.291578 13.285366 14.349771 12.147511 12.502539 49 H 12.428667 12.280027 13.257609 11.131941 11.397968 50 H 12.728549 12.458690 13.404256 11.219382 11.398822 31 32 33 34 35 31 H 0.000000 32 C 2.566813 0.000000 33 H 3.383183 1.097634 0.000000 34 H 2.189214 1.093480 1.778480 0.000000 35 H 3.294991 1.100014 1.764256 1.773434 0.000000 36 H 4.220590 2.537131 2.585273 3.616690 2.490177 37 H 4.106340 4.206003 4.390285 4.917901 4.753516 38 H 6.108658 4.801756 4.645323 5.863588 4.821230 39 H 8.216414 7.002801 6.749748 8.061505 7.016788 40 H 9.290081 8.833013 8.695653 9.767143 9.087600 41 C 10.458526 9.003071 8.522383 10.057424 9.024708 42 H 9.681679 8.316399 7.801819 9.340546 8.450541 43 H 10.128250 8.513504 8.062725 9.589658 8.416732 44 H 11.289019 9.726905 9.157468 10.767445 9.754863 45 H 13.132660 11.793208 11.340144 12.850353 11.794056 46 H 12.617508 11.128948 10.743940 12.214059 10.978013 47 H 13.010814 11.886997 11.700440 12.959456 11.727491 48 H 14.338424 13.150548 12.856885 14.224239 13.048510 49 H 13.477980 12.598823 12.290680 13.617867 12.701484 50 H 13.805944 13.049529 12.876860 14.072493 13.068586 36 37 38 39 40 36 H 0.000000 37 H 3.052013 0.000000 38 H 2.338993 3.101611 0.000000 39 H 4.552084 4.652638 2.223545 0.000000 40 H 6.644825 5.195677 4.509816 3.051292 0.000000 41 C 6.679624 6.944252 4.518413 2.574149 4.033932 42 H 6.096625 6.143650 3.980958 2.266813 3.639013 43 H 6.146323 6.846363 4.090657 2.365843 4.567117 44 H 7.494564 7.870986 5.445351 3.635573 4.941052 45 H 9.417121 9.397781 7.170576 5.012448 5.200428 46 H 8.679765 9.091655 6.515025 4.459155 5.428824 47 H 9.358561 9.293393 7.121481 5.040861 5.030644 48 H 10.654460 10.533681 8.373084 6.188225 5.949346 49 H 10.218762 9.454927 7.882765 5.703824 4.409962 50 H 10.604630 9.809823 8.294414 6.183889 4.781910 41 42 43 44 45 41 C 0.000000 42 H 1.093794 0.000000 43 H 1.100915 1.773255 0.000000 44 H 1.098703 1.775063 1.758807 0.000000 45 H 2.823329 3.653340 3.500471 2.492573 0.000000 46 H 2.628665 3.700719 2.723020 2.586502 1.749077 47 H 4.202865 5.053060 4.354063 4.588693 3.061760 48 H 4.677803 5.565913 5.067882 4.680444 2.420453 49 H 4.412929 4.878800 5.214721 4.556717 2.620179 50 H 5.410135 5.953680 5.978710 5.756294 3.816077 46 47 48 49 50 46 H 0.000000 47 H 2.431639 0.000000 48 H 2.581217 1.761199 0.000000 49 H 3.734496 3.063038 2.507711 0.000000 50 H 4.309126 2.549510 2.489984 1.761233 0.000000 Stoichiometry C20H28O2 Framework group C1[X(C20H28O2)] Deg. of freedom 144 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 -5.852850 -0.636537 -0.182743 2 6 0 -6.022764 0.686845 -0.921830 3 6 0 -5.251833 1.769371 -0.171589 4 6 0 -3.852137 1.355612 0.231921 5 6 0 -3.419243 0.067127 0.187156 6 6 0 -4.379603 -1.110216 -0.125972 7 6 0 -4.311012 -2.193152 0.979231 8 1 0 -3.355882 -2.728915 1.004299 9 1 0 -4.483261 -1.756525 1.970608 10 1 0 -5.091244 -2.945170 0.802664 11 6 0 -3.981442 -1.754830 -1.474732 12 1 0 -4.059385 -1.039874 -2.302041 13 1 0 -2.945929 -2.115141 -1.452588 14 1 0 -4.630324 -2.611478 -1.700310 15 6 0 -2.026851 -0.331773 0.426877 16 6 0 -0.889755 0.366144 0.182102 17 6 0 0.464952 -0.109658 0.415513 18 6 0 0.669638 -1.456340 1.067949 19 1 0 1.695502 -1.601433 1.413151 20 1 0 0.010737 -1.578582 1.935112 21 1 0 0.436679 -2.269666 0.365973 22 6 0 1.501234 0.685039 0.009840 23 6 0 2.907837 0.419973 0.133056 24 6 0 3.851356 1.293219 -0.302271 25 6 0 5.302819 1.236456 -0.166756 26 6 0 6.150323 0.177300 -0.047104 27 6 0 5.986380 -1.275595 -0.175663 28 8 0 6.912488 -2.050243 -0.015756 29 8 0 4.751869 -1.735233 -0.526151 30 1 0 4.864676 -2.700962 -0.599042 31 1 0 7.199984 0.405309 0.118343 32 6 0 5.934387 2.619802 -0.169435 33 1 0 5.463771 3.272551 0.577049 34 1 0 7.009224 2.584344 0.028473 35 1 0 5.786559 3.098605 -1.148683 36 1 0 3.490358 2.231355 -0.728778 37 1 0 3.224499 -0.503659 0.599303 38 1 0 1.244544 1.632803 -0.466203 39 1 0 -0.952394 1.354078 -0.266386 40 1 0 -1.898442 -1.350170 0.783577 41 6 0 -3.024421 2.522857 0.716927 42 1 0 -2.223256 2.221852 1.398041 43 1 0 -2.566660 3.077158 -0.116871 44 1 0 -3.669341 3.239625 1.243682 45 1 0 -5.811856 2.074259 0.729412 46 1 0 -5.177477 2.683089 -0.782593 47 1 0 -5.643950 0.601387 -1.949549 48 1 0 -7.084111 0.956788 -1.000101 49 1 0 -6.227248 -0.510226 0.844424 50 1 0 -6.462707 -1.427455 -0.640565 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6364547 0.0830868 0.0760927 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 386 symmetry adapted basis functions of A symmetry. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1676.6121901344 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 386 RedAO= T EigKep= 1.09D-03 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Initial guess from the checkpoint file: "/scratch/webmo-13362/379053/Gau-2543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.007427 -0.000342 -0.000262 Ang= -0.85 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -929.397967351 A.U. after 13 cycles NFock= 13 Conv=0.45D-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 ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000503237 -0.000160159 -0.000177544 2 6 -0.000588848 -0.000054803 0.000354887 3 6 0.000132220 -0.000292502 0.001301513 4 6 0.001592281 -0.001320768 0.000058639 5 6 -0.001124207 0.000411203 -0.000397538 6 6 -0.000368243 0.000014211 0.000542541 7 6 -0.000076167 -0.000124394 -0.000605890 8 1 -0.000220503 -0.000328842 0.000486486 9 1 -0.000330501 0.000393305 0.000037111 10 1 0.000570320 0.000058811 0.000267921 11 6 -0.000440918 0.000490833 -0.000032807 12 1 -0.000125308 -0.000179610 -0.000524306 13 1 0.000057111 -0.000566471 0.000314034 14 1 0.000363620 0.000167366 0.000208843 15 6 -0.000436186 -0.000612830 -0.002114757 16 6 -0.000559512 0.001803065 0.001204132 17 6 -0.000163672 -0.000756576 -0.000046104 18 6 -0.000151433 0.000297182 -0.000575606 19 1 -0.000735548 -0.000009726 0.000440956 20 1 -0.000036405 0.000092415 0.000431562 21 1 0.000582679 -0.000650273 -0.000142566 22 6 0.000947547 0.000534500 0.000468186 23 6 -0.000376432 -0.000614072 -0.001204733 24 6 0.000359245 0.000962460 0.002002641 25 6 0.000906095 -0.000873785 0.000829024 26 6 -0.000133128 0.001599952 -0.000178797 27 6 0.000389168 -0.002326310 0.001382235 28 8 -0.000006864 0.002472622 -0.002184391 29 8 0.000328170 -0.000674661 0.000538007 30 1 -0.000454184 0.000297757 -0.000224641 31 1 -0.000572567 -0.000490320 0.000107980 32 6 0.000449004 0.000034966 0.000348013 33 1 -0.000252886 0.000446855 -0.000094859 34 1 -0.000412688 -0.000263300 -0.000001360 35 1 0.000332253 -0.000426470 -0.000812568 36 1 -0.000326397 0.000101722 -0.000213568 37 1 0.000130813 0.000067479 -0.000189911 38 1 -0.000138776 -0.000208942 -0.000379821 39 1 -0.000506306 -0.000193379 -0.000077031 40 1 0.001018635 -0.000512265 -0.000294424 41 6 0.000871180 0.000344064 0.000289406 42 1 -0.000611481 -0.000000310 0.000609398 43 1 0.000297725 -0.000438449 -0.000509839 44 1 -0.000445078 0.000270125 -0.000036135 45 1 -0.000134575 0.000609095 -0.000084490 46 1 -0.000032925 -0.000253573 -0.000729294 47 1 0.000353304 -0.000318335 -0.000394966 48 1 0.000294234 0.000615469 -0.000241803 49 1 -0.000330751 0.000303057 0.000186571 50 1 0.000620121 0.000262613 0.000059665 ------------------------------------------------------------------- Cartesian Forces: Max 0.002472622 RMS 0.000668346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003279033 RMS 0.000471065 Search for a local minimum. Step number 8 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 6 7 8 DE= -1.22D-03 DEPred=-9.66D-04 R= 1.26D+00 TightC=F SS= 1.41D+00 RLast= 4.33D-01 DXNew= 1.2000D+00 1.2999D+00 Trust test= 1.26D+00 RLast= 4.33D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00206 0.00244 0.00320 0.00377 0.00446 Eigenvalues --- 0.00583 0.00663 0.00958 0.01224 0.01462 Eigenvalues --- 0.01766 0.01894 0.01963 0.02405 0.02578 Eigenvalues --- 0.02602 0.02675 0.02743 0.02751 0.02777 Eigenvalues --- 0.02789 0.02795 0.02815 0.02820 0.02843 Eigenvalues --- 0.02861 0.02890 0.02910 0.03052 0.03405 Eigenvalues --- 0.03590 0.04237 0.04688 0.04856 0.05164 Eigenvalues --- 0.05223 0.05284 0.05367 0.05441 0.05575 Eigenvalues --- 0.05837 0.06783 0.06814 0.06847 0.06899 Eigenvalues --- 0.07103 0.07150 0.07225 0.07742 0.07858 Eigenvalues --- 0.08386 0.09661 0.09911 0.12096 0.13435 Eigenvalues --- 0.15536 0.15890 0.15966 0.15983 0.15994 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16015 0.16034 Eigenvalues --- 0.16058 0.16168 0.16385 0.19018 0.21759 Eigenvalues --- 0.21865 0.22016 0.22048 0.22527 0.23043 Eigenvalues --- 0.23372 0.24378 0.24708 0.24996 0.25017 Eigenvalues --- 0.25098 0.25626 0.26929 0.27779 0.27873 Eigenvalues --- 0.28088 0.28594 0.29277 0.29620 0.30330 Eigenvalues --- 0.30621 0.30783 0.31792 0.31877 0.31928 Eigenvalues --- 0.31994 0.32023 0.32070 0.32100 0.32108 Eigenvalues --- 0.32113 0.32126 0.32170 0.32189 0.32206 Eigenvalues --- 0.32225 0.32240 0.32255 0.32284 0.32345 Eigenvalues --- 0.32391 0.32484 0.32870 0.33130 0.33296 Eigenvalues --- 0.33746 0.33962 0.34359 0.34624 0.40261 Eigenvalues --- 0.42401 0.52128 0.53087 0.53480 0.54123 Eigenvalues --- 0.55017 0.55519 0.55832 0.55931 0.56670 Eigenvalues --- 0.57799 0.65679 0.95503 1.03162 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 RFO step: Lambda=-1.73411796D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.94273 -0.94273 Iteration 1 RMS(Cart)= 0.11757296 RMS(Int)= 0.00527571 Iteration 2 RMS(Cart)= 0.00815881 RMS(Int)= 0.00006026 Iteration 3 RMS(Cart)= 0.00005446 RMS(Int)= 0.00004983 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004983 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88235 0.00004 0.00208 -0.00116 0.00099 2.88333 R2 2.92636 -0.00050 0.00129 -0.00176 -0.00047 2.92589 R3 2.07973 -0.00047 -0.00139 -0.00020 -0.00159 2.07814 R4 2.07619 -0.00064 -0.00133 -0.00032 -0.00165 2.07454 R5 2.88396 0.00028 0.00102 -0.00029 0.00073 2.88469 R6 2.07613 -0.00060 -0.00167 -0.00005 -0.00172 2.07441 R7 2.07479 -0.00072 -0.00175 -0.00050 -0.00225 2.07254 R8 2.86165 0.00008 0.00017 0.00030 0.00046 2.86211 R9 2.08589 -0.00055 -0.00130 -0.00053 -0.00183 2.08406 R10 2.08191 -0.00074 -0.00156 -0.00132 -0.00289 2.07902 R11 2.57002 0.00158 -0.00573 0.00247 -0.00329 2.56673 R12 2.85518 0.00025 -0.00123 0.00347 0.00224 2.85742 R13 2.93150 -0.00001 -0.00539 0.00130 -0.00411 2.92738 R14 2.77432 0.00050 0.00308 0.00215 0.00523 2.77955 R15 2.92690 -0.00018 -0.00085 -0.00024 -0.00109 2.92581 R16 2.92341 0.00003 -0.00163 -0.00066 -0.00229 2.92112 R17 2.07004 -0.00053 -0.00016 -0.00092 -0.00108 2.06896 R18 2.07280 -0.00049 -0.00158 0.00014 -0.00144 2.07136 R19 2.07480 -0.00061 -0.00162 -0.00058 -0.00220 2.07261 R20 2.07154 -0.00051 -0.00145 0.00024 -0.00121 2.07033 R21 2.07233 -0.00060 -0.00184 -0.00027 -0.00211 2.07023 R22 2.07507 -0.00044 -0.00142 0.00028 -0.00114 2.07393 R23 2.56334 0.00124 -0.00457 -0.00079 -0.00536 2.55798 R24 2.05351 -0.00013 0.00126 -0.00032 0.00093 2.05445 R25 2.74895 -0.00021 0.00564 -0.00005 0.00559 2.75454 R26 2.05371 -0.00016 0.00183 0.00053 0.00236 2.05607 R27 2.85413 -0.00014 -0.00377 -0.00042 -0.00418 2.84994 R28 2.58416 0.00112 -0.00457 0.00015 -0.00442 2.57974 R29 2.06371 -0.00059 -0.00120 -0.00121 -0.00241 2.06130 R30 2.07101 -0.00032 -0.00129 0.00163 0.00033 2.07135 R31 2.07744 -0.00072 -0.00146 -0.00081 -0.00227 2.07517 R32 2.71488 0.00040 0.00453 0.00098 0.00552 2.72040 R33 2.06211 -0.00032 -0.00104 0.00001 -0.00103 2.06108 R34 2.56495 0.00178 -0.00306 0.00022 -0.00284 2.56211 R35 2.04471 0.00019 0.00103 0.00001 0.00104 2.04575 R36 2.75688 0.00017 0.00560 0.00142 0.00703 2.76391 R37 2.06346 -0.00026 -0.00069 -0.00012 -0.00081 2.06265 R38 2.57336 0.00106 -0.00383 -0.00007 -0.00391 2.56945 R39 2.87371 -0.00031 -0.00144 -0.00163 -0.00307 2.87064 R40 2.77366 0.00011 0.00231 0.00037 0.00267 2.77633 R41 2.05377 -0.00075 -0.00262 0.00008 -0.00253 2.05123 R42 2.30153 0.00328 -0.00142 0.00124 -0.00017 2.30136 R43 2.57595 0.00031 -0.00146 -0.00032 -0.00178 2.57416 R44 1.84253 0.00054 -0.00051 0.00120 0.00069 1.84322 R45 2.07423 -0.00051 -0.00175 0.00059 -0.00116 2.07306 R46 2.06638 -0.00045 -0.00155 0.00017 -0.00138 2.06499 R47 2.07873 -0.00092 -0.00229 -0.00116 -0.00344 2.07528 R48 2.06697 -0.00076 -0.00084 -0.00076 -0.00160 2.06537 R49 2.08043 -0.00066 -0.00196 -0.00084 -0.00280 2.07763 R50 2.07625 -0.00043 -0.00124 -0.00038 -0.00162 2.07463 A1 1.97049 0.00004 0.00227 -0.00057 0.00164 1.97213 A2 1.89102 -0.00005 0.00062 0.00209 0.00269 1.89370 A3 1.93997 0.00016 0.00046 -0.00253 -0.00201 1.93795 A4 1.90132 0.00007 -0.00081 0.00139 0.00059 1.90191 A5 1.89987 -0.00021 -0.00268 -0.00031 -0.00297 1.89690 A6 1.85741 0.00000 0.00001 0.00006 0.00006 1.85747 A7 1.89754 0.00037 0.00539 0.00135 0.00650 1.90404 A8 1.92557 -0.00008 -0.00225 0.00000 -0.00215 1.92342 A9 1.93430 -0.00019 -0.00041 -0.00219 -0.00258 1.93172 A10 1.91863 -0.00012 -0.00302 -0.00055 -0.00350 1.91513 A11 1.92727 -0.00011 0.00148 0.00015 0.00170 1.92897 A12 1.86059 0.00011 -0.00139 0.00121 -0.00022 1.86036 A13 1.98679 -0.00008 -0.00431 -0.00086 -0.00537 1.98142 A14 1.91868 0.00010 0.00001 0.00135 0.00130 1.91998 A15 1.92810 0.00006 0.00307 -0.00185 0.00136 1.92946 A16 1.90384 -0.00016 -0.00082 -0.00465 -0.00540 1.89844 A17 1.88810 0.00010 0.00347 0.00438 0.00790 1.89600 A18 1.83160 -0.00002 -0.00115 0.00184 0.00067 1.83227 A19 2.14636 -0.00048 0.00004 -0.00302 -0.00329 2.14307 A20 1.96147 0.00002 0.00533 -0.00108 0.00430 1.96577 A21 2.17501 0.00046 -0.00569 0.00468 -0.00095 2.17407 A22 2.12778 0.00017 0.00791 0.00158 0.00923 2.13701 A23 2.15788 -0.00015 -0.01124 -0.00662 -0.01776 2.14012 A24 1.99752 -0.00002 0.00338 0.00505 0.00853 2.00606 A25 1.94359 0.00006 -0.00070 0.00145 0.00065 1.94424 A26 1.85684 0.00020 0.00521 -0.00070 0.00453 1.86137 A27 1.91809 -0.00017 0.00121 -0.00378 -0.00255 1.91554 A28 1.93820 -0.00007 -0.00151 0.00591 0.00444 1.94264 A29 1.91017 0.00007 -0.00309 -0.00013 -0.00323 1.90694 A30 1.89588 -0.00009 -0.00087 -0.00294 -0.00384 1.89203 A31 1.97895 -0.00046 -0.00169 -0.00317 -0.00486 1.97408 A32 1.93870 0.00024 0.00143 0.00239 0.00382 1.94251 A33 1.90994 0.00001 -0.00001 0.00006 0.00004 1.90998 A34 1.88697 0.00011 0.00035 0.00184 0.00220 1.88917 A35 1.86325 0.00018 0.00011 -0.00091 -0.00080 1.86245 A36 1.88221 -0.00008 -0.00019 -0.00021 -0.00040 1.88180 A37 1.94757 0.00004 0.00000 -0.00091 -0.00091 1.94666 A38 1.94157 -0.00022 -0.00133 -0.00180 -0.00313 1.93844 A39 1.93059 0.00014 0.00001 0.00165 0.00166 1.93225 A40 1.87200 0.00008 -0.00020 0.00052 0.00031 1.87231 A41 1.88784 -0.00012 -0.00029 -0.00158 -0.00187 1.88597 A42 1.88159 0.00009 0.00190 0.00218 0.00408 1.88568 A43 2.24693 -0.00129 -0.01616 -0.01455 -0.03073 2.21620 A44 2.00458 0.00082 0.00445 0.00979 0.01421 2.01880 A45 2.02903 0.00047 0.01224 0.00499 0.01721 2.04624 A46 2.19374 -0.00004 0.00152 0.00079 0.00225 2.19599 A47 2.08733 -0.00042 -0.00205 -0.00555 -0.00765 2.07968 A48 2.00119 0.00046 0.00100 0.00498 0.00593 2.00712 A49 2.07964 -0.00111 -0.00615 -0.00872 -0.01487 2.06477 A50 2.05787 0.00066 0.00168 0.00155 0.00323 2.06110 A51 2.14554 0.00045 0.00447 0.00718 0.01166 2.15720 A52 1.96310 0.00001 0.00279 0.00494 0.00773 1.97083 A53 1.93883 -0.00045 -0.00236 -0.00232 -0.00470 1.93413 A54 1.93383 0.00024 -0.00144 -0.00301 -0.00447 1.92936 A55 1.87532 0.00042 0.00416 0.00296 0.00711 1.88243 A56 1.87823 -0.00009 -0.00031 -0.00040 -0.00071 1.87752 A57 1.87059 -0.00013 -0.00288 -0.00228 -0.00521 1.86538 A58 2.22596 0.00034 0.00165 0.00351 0.00507 2.23103 A59 2.04418 -0.00049 0.00130 -0.00232 -0.00112 2.04306 A60 2.01304 0.00016 -0.00279 -0.00119 -0.00408 2.00896 A61 2.13458 0.00040 -0.00051 0.00204 0.00153 2.13611 A62 2.07258 -0.00012 -0.00078 0.00053 -0.00026 2.07232 A63 2.07596 -0.00028 0.00126 -0.00255 -0.00130 2.07467 A64 2.26111 -0.00123 -0.00351 -0.00645 -0.01005 2.25106 A65 2.03555 0.00042 0.00427 0.00205 0.00622 2.04178 A66 1.98082 0.00082 -0.00214 0.00406 0.00184 1.98266 A67 2.28845 -0.00155 -0.00372 -0.00436 -0.00811 2.28034 A68 1.95805 0.00098 -0.00212 0.00201 -0.00014 1.95791 A69 2.03668 0.00058 0.00589 0.00237 0.00824 2.04492 A70 2.33602 -0.00111 -0.00537 -0.00469 -0.01007 2.32595 A71 2.03900 0.00051 0.00649 0.00068 0.00716 2.04616 A72 1.90592 0.00061 -0.00086 0.00439 0.00351 1.90943 A73 2.13314 0.00093 0.00191 0.00204 0.00390 2.13704 A74 2.04593 -0.00104 -0.00931 0.00183 -0.00751 2.03842 A75 2.10359 0.00011 0.00775 -0.00457 0.00314 2.10673 A76 1.82185 0.00012 -0.00178 0.00543 0.00364 1.82549 A77 1.94090 0.00000 -0.00110 -0.00191 -0.00301 1.93788 A78 1.95888 -0.00021 0.00085 -0.00081 0.00004 1.95892 A79 1.91953 -0.00001 0.00032 0.00125 0.00157 1.92110 A80 1.89404 0.00010 0.00102 -0.00051 0.00050 1.89454 A81 1.86393 -0.00005 -0.00228 0.00007 -0.00221 1.86172 A82 1.88318 0.00018 0.00112 0.00204 0.00316 1.88634 A83 1.96986 -0.00007 0.00154 -0.00157 -0.00003 1.96983 A84 1.95373 0.00045 -0.00462 0.00361 -0.00101 1.95272 A85 1.91381 -0.00040 0.00135 -0.00085 0.00049 1.91430 A86 1.88138 -0.00024 -0.00186 -0.00218 -0.00405 1.87734 A87 1.88696 0.00035 0.00319 0.00259 0.00577 1.89274 A88 1.85325 -0.00010 0.00058 -0.00162 -0.00105 1.85220 D1 -1.08606 -0.00010 0.01079 0.00060 0.01142 -1.07465 D2 1.01916 -0.00006 0.00910 0.00078 0.00988 1.02904 D3 3.07579 -0.00008 0.00570 0.00092 0.00667 3.08247 D4 1.02139 -0.00002 0.01165 0.00343 0.01507 1.03646 D5 3.12661 0.00002 0.00996 0.00361 0.01354 3.14015 D6 -1.09993 -0.00001 0.00656 0.00375 0.01033 -1.08961 D7 3.05636 0.00003 0.01229 0.00332 0.01561 3.07197 D8 -1.12161 0.00007 0.01060 0.00350 0.01408 -1.10753 D9 0.93503 0.00005 0.00721 0.00364 0.01087 0.94590 D10 0.74015 -0.00010 -0.01156 -0.00587 -0.01751 0.72265 D11 2.85434 -0.00002 -0.01050 0.00174 -0.00880 2.84554 D12 -1.37948 -0.00011 -0.00801 -0.00409 -0.01215 -1.39163 D13 -1.36142 -0.00010 -0.01325 -0.00910 -0.02238 -1.38380 D14 0.75277 -0.00003 -0.01220 -0.00148 -0.01368 0.73909 D15 2.80213 -0.00011 -0.00970 -0.00732 -0.01702 2.78511 D16 2.90315 -0.00002 -0.01136 -0.00976 -0.02116 2.88199 D17 -1.26584 0.00005 -0.01030 -0.00215 -0.01245 -1.27830 D18 0.78352 -0.00003 -0.00781 -0.00798 -0.01580 0.76772 D19 0.80757 0.00000 0.00565 0.00857 0.01423 0.82181 D20 -1.33411 0.00019 0.00981 0.01423 0.02409 -1.31002 D21 2.93582 0.00012 0.00943 0.01228 0.02172 2.95754 D22 -1.30192 -0.00006 0.00688 0.00806 0.01497 -1.28696 D23 2.83958 0.00012 0.01104 0.01373 0.02482 2.86440 D24 0.82632 0.00006 0.01066 0.01178 0.02246 0.84878 D25 2.93319 -0.00006 0.00954 0.00682 0.01635 2.94954 D26 0.79151 0.00013 0.01369 0.01249 0.02620 0.81772 D27 -1.22175 0.00006 0.01331 0.01054 0.02384 -1.19791 D28 -0.22865 0.00004 -0.02535 -0.01227 -0.03753 -0.26618 D29 2.93993 -0.00002 -0.00530 -0.03516 -0.04031 2.89962 D30 1.92115 0.00000 -0.02900 -0.01462 -0.04360 1.87755 D31 -1.19346 -0.00006 -0.00895 -0.03751 -0.04638 -1.23983 D32 -2.37886 -0.00005 -0.02896 -0.01256 -0.04147 -2.42033 D33 0.78972 -0.00011 -0.00891 -0.03544 -0.04425 0.74547 D34 -0.12688 0.00004 0.02819 0.00802 0.03631 -0.09057 D35 3.01546 -0.00006 0.04037 -0.00198 0.03839 3.05385 D36 2.98439 0.00009 0.00570 0.03363 0.03950 3.02389 D37 -0.15646 -0.00001 0.01788 0.02362 0.04158 -0.11488 D38 2.69974 0.00018 -0.01991 0.06975 0.04986 2.74960 D39 -1.45706 0.00015 -0.02466 0.06844 0.04379 -1.41327 D40 0.59502 0.00006 -0.02592 0.06809 0.04218 0.63721 D41 -0.41434 0.00013 0.00051 0.04657 0.04706 -0.36728 D42 1.71205 0.00011 -0.00425 0.04525 0.04099 1.75303 D43 -2.51906 0.00001 -0.00550 0.04491 0.03939 -2.47967 D44 -0.12929 0.00000 -0.00916 0.00110 -0.00802 -0.13731 D45 -2.19523 -0.00025 -0.01425 -0.00282 -0.01706 -2.21228 D46 1.99495 -0.00013 -0.01020 -0.00279 -0.01298 1.98197 D47 3.01162 0.00009 -0.02020 0.01025 -0.00996 3.00166 D48 0.94568 -0.00015 -0.02529 0.00633 -0.01900 0.92668 D49 -1.14733 -0.00004 -0.02124 0.00635 -0.01492 -1.16224 D50 -0.52684 -0.00116 -0.07479 -0.08022 -0.15495 -0.68180 D51 2.69659 -0.00112 -0.08333 -0.08409 -0.16735 2.52925 D52 2.61545 -0.00125 -0.06339 -0.08955 -0.15302 2.46243 D53 -0.44430 -0.00121 -0.07193 -0.09342 -0.16541 -0.60972 D54 2.97231 -0.00020 -0.02408 -0.06209 -0.08615 2.88616 D55 -1.18180 -0.00021 -0.02377 -0.06019 -0.08394 -1.26574 D56 0.89443 -0.00014 -0.02313 -0.05894 -0.08206 0.81237 D57 -1.19324 -0.00005 -0.02253 -0.05734 -0.07988 -1.27312 D58 0.93584 -0.00005 -0.02222 -0.05544 -0.07767 0.85817 D59 3.01206 0.00001 -0.02158 -0.05420 -0.07578 2.93628 D60 0.90825 -0.00006 -0.02785 -0.05576 -0.08362 0.82463 D61 3.03733 -0.00007 -0.02754 -0.05386 -0.08141 2.95592 D62 -1.16963 0.00000 -0.02690 -0.05261 -0.07952 -1.24915 D63 1.06969 -0.00014 -0.09071 -0.01085 -0.10160 0.96809 D64 -3.12357 -0.00016 -0.09187 -0.01202 -0.10392 3.05569 D65 -1.03287 -0.00010 -0.09035 -0.00936 -0.09975 -1.13262 D66 -1.06983 -0.00014 -0.08859 -0.01011 -0.09866 -1.16849 D67 1.02010 -0.00017 -0.08975 -0.01128 -0.10099 0.91912 D68 3.11080 -0.00011 -0.08823 -0.00863 -0.09681 3.01399 D69 3.09459 -0.00004 -0.08430 -0.01544 -0.09975 2.99483 D70 -1.09867 -0.00007 -0.08546 -0.01661 -0.10208 -1.20075 D71 0.99203 -0.00001 -0.08394 -0.01396 -0.09790 0.89413 D72 -3.11241 -0.00007 -0.01256 -0.00588 -0.01842 -3.13084 D73 -0.01968 -0.00006 -0.00150 -0.00001 -0.00156 -0.02124 D74 -0.05363 -0.00010 -0.00428 -0.00179 -0.00602 -0.05965 D75 3.03910 -0.00009 0.00678 0.00409 0.01085 3.04995 D76 -0.07404 0.00019 0.01114 0.01503 0.02620 -0.04784 D77 3.05022 0.00018 0.01125 0.01570 0.02698 3.07720 D78 3.11430 0.00021 0.00065 0.00966 0.01028 3.12458 D79 -0.04463 0.00019 0.00076 0.01033 0.01106 -0.03357 D80 -2.89595 -0.00040 -0.07255 -0.10188 -0.17444 -3.07039 D81 -0.79307 -0.00017 -0.06694 -0.09631 -0.16327 -0.95635 D82 1.28416 -0.00047 -0.07304 -0.10264 -0.17566 1.10851 D83 0.26390 -0.00038 -0.07263 -0.10252 -0.17516 0.08874 D84 2.36677 -0.00015 -0.06703 -0.09695 -0.16399 2.20278 D85 -1.83918 -0.00045 -0.07313 -0.10327 -0.17638 -2.01555 D86 -3.13870 0.00017 -0.03018 0.00168 -0.02851 3.11597 D87 0.00056 0.00014 -0.01323 0.00552 -0.00770 -0.00714 D88 -0.01515 0.00013 -0.03017 0.00221 -0.02798 -0.04312 D89 3.12411 0.00010 -0.01322 0.00605 -0.00716 3.11695 D90 -3.13451 -0.00002 0.00968 0.00309 0.01275 -3.12176 D91 -0.00495 0.00006 0.00580 0.00466 0.01044 0.00549 D92 0.00938 0.00002 -0.00705 -0.00069 -0.00772 0.00166 D93 3.13894 0.00010 -0.01093 0.00088 -0.01003 3.12891 D94 3.04961 0.00033 -0.03033 0.00720 -0.02315 3.02646 D95 0.03118 0.00021 -0.01420 0.01045 -0.00372 0.02745 D96 -0.07992 0.00025 -0.02644 0.00561 -0.02085 -0.10077 D97 -3.09836 0.00013 -0.01030 0.00886 -0.00142 -3.09978 D98 0.48191 0.00028 0.03361 0.03430 0.06793 0.54984 D99 -2.66394 0.00032 0.04056 0.03894 0.07943 -2.58451 D100 -2.77971 0.00038 0.01821 0.03104 0.04933 -2.73039 D101 0.35762 0.00041 0.02516 0.03569 0.06083 0.41845 D102 0.16133 -0.00032 -0.00268 -0.01150 -0.01419 0.14715 D103 -3.06140 -0.00016 0.00199 -0.00435 -0.00236 -3.06376 D104 -2.97584 -0.00036 -0.00983 -0.01631 -0.02614 -3.00199 D105 0.08460 -0.00020 -0.00516 -0.00916 -0.01431 0.07029 D106 0.91977 0.00014 0.04833 0.05764 0.10593 1.02570 D107 3.04527 0.00012 0.04945 0.05503 0.10444 -3.13348 D108 -1.14129 0.00021 0.05164 0.05794 0.10954 -1.03175 D109 -2.22542 0.00016 0.05413 0.06153 0.11570 -2.10972 D110 -0.09991 0.00014 0.05525 0.05892 0.11421 0.01429 D111 1.99671 0.00023 0.05744 0.06183 0.11931 2.11602 D112 -3.13703 0.00006 0.01497 -0.00067 0.01429 -3.12275 D113 0.03930 0.00015 0.00478 0.02241 0.02719 0.06649 D114 0.08123 -0.00009 0.01027 -0.00733 0.00295 0.08418 D115 -3.02562 0.00000 0.00009 0.01575 0.01585 -3.00977 D116 3.09501 -0.00023 0.01767 -0.02157 -0.00388 3.09113 D117 -0.01246 -0.00016 0.00782 0.00096 0.00876 -0.00370 Item Value Threshold Converged? Maximum Force 0.003279 0.000450 NO RMS Force 0.000471 0.000300 NO Maximum Displacement 0.608508 0.001800 NO RMS Displacement 0.118406 0.001200 NO Predicted change in Energy=-8.687841D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.041802 -0.243410 0.045189 2 6 0 0.255792 -0.491486 1.520976 3 6 0 1.765716 -0.445048 1.740562 4 6 0 2.435476 0.745433 1.086290 5 6 0 1.825732 1.503221 0.138221 6 6 0 0.434560 1.146729 -0.442538 7 6 0 0.469348 1.086205 -1.989235 8 1 0 0.543871 2.073618 -2.456300 9 1 0 1.306301 0.474314 -2.344999 10 1 0 -0.458650 0.632306 -2.357630 11 6 0 -0.586765 2.227081 -0.019220 12 1 0 -0.762673 2.212520 1.062037 13 1 0 -0.228875 3.229854 -0.277132 14 1 0 -1.549213 2.069780 -0.522615 15 6 0 2.436112 2.720835 -0.417047 16 6 0 3.147398 3.655023 0.256502 17 6 0 3.731280 4.860754 -0.317959 18 6 0 3.595183 5.083392 -1.803337 19 1 0 4.122884 5.973012 -2.149661 20 1 0 3.981916 4.223994 -2.363094 21 1 0 2.538659 5.195456 -2.081002 22 6 0 4.354807 5.736701 0.523192 23 6 0 5.022242 6.965602 0.181575 24 6 0 5.628318 7.745427 1.110425 25 6 0 6.451006 8.938757 0.914605 26 6 0 6.402839 9.900079 -0.045763 27 6 0 5.450802 10.199553 -1.123910 28 8 0 5.614186 11.121804 -1.902281 29 8 0 4.330313 9.427385 -1.185685 30 1 0 3.812707 9.803843 -1.921722 31 1 0 7.175538 10.662145 -0.025038 32 6 0 7.525165 9.075920 1.979953 33 1 0 8.186573 8.200741 1.987157 34 1 0 8.135217 9.971538 1.839229 35 1 0 7.064115 9.130522 2.975180 36 1 0 5.614406 7.388736 2.141911 37 1 0 5.051873 7.270554 -0.856727 38 1 0 4.371215 5.480372 1.583192 39 1 0 3.291355 3.540347 1.328847 40 1 0 2.236755 2.909961 -1.468912 41 6 0 3.847650 0.963084 1.581049 42 1 0 4.460895 1.532449 0.877996 43 1 0 3.867341 1.493747 2.543736 44 1 0 4.331180 -0.006620 1.757505 45 1 0 2.231225 -1.368726 1.357985 46 1 0 1.999439 -0.432938 2.815551 47 1 0 -0.232331 0.272580 2.139801 48 1 0 -0.149612 -1.459165 1.840486 49 1 0 0.460349 -1.021677 -0.547683 50 1 0 -1.115569 -0.339822 -0.161916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525795 0.000000 3 C 2.486376 1.526513 0.000000 4 C 2.863321 2.543608 1.514561 0.000000 5 C 2.558722 2.890602 2.523262 1.358257 0.000000 6 C 1.548317 2.563414 3.011919 2.549905 1.549105 7 C 2.483552 3.854386 4.235173 3.666147 2.557293 8 H 3.459636 4.741463 5.044823 4.229915 2.949586 9 H 2.836460 4.120934 4.212849 3.622469 2.737670 10 H 2.591174 4.100844 4.785779 4.499928 3.493733 11 C 2.530703 3.236157 3.971306 3.542791 2.523669 12 H 2.754129 2.925670 3.730390 3.518677 2.838377 13 H 3.493201 4.161306 4.642670 3.889734 2.715731 14 H 2.818784 3.740908 4.736569 4.496690 3.485391 15 C 3.891075 4.339209 3.889412 2.482385 1.470874 16 C 5.041173 5.210932 4.574064 3.108230 2.528051 17 C 6.357713 6.641323 6.021003 4.537277 3.887447 18 C 6.709660 7.299442 6.816878 5.339733 4.440522 19 H 7.797813 8.379601 7.866484 6.375446 5.521807 20 H 6.476715 7.155819 6.599355 5.137130 4.278821 21 H 6.384413 7.108237 6.856900 5.463065 4.366442 22 C 7.437767 7.522487 6.811710 5.377143 4.946390 23 C 8.810959 8.951045 8.243369 6.797085 6.329073 24 C 9.854263 9.842730 9.077480 7.693811 7.373600 25 C 11.279390 11.299462 10.520929 9.126035 8.791082 26 C 12.017988 12.174789 11.476738 10.041367 9.565092 27 C 11.857107 12.177105 11.622934 10.166492 9.505804 28 O 12.843322 13.240074 12.722935 11.256323 10.537228 29 O 10.684321 11.059463 10.611550 9.172162 8.415345 30 H 10.939528 11.423555 11.074396 9.643634 8.780191 31 H 13.077693 13.216525 12.480114 11.047371 10.608156 32 C 12.159449 12.024546 11.130022 9.803090 9.655117 33 H 11.949104 11.775798 10.772088 9.458768 9.419960 34 H 13.207095 13.101965 12.210058 10.870831 10.696514 35 H 12.122273 11.876490 11.013122 9.762270 9.678053 36 H 9.728236 9.549775 8.737371 7.439987 7.280667 37 H 9.122425 9.428952 8.779251 7.293699 6.682817 38 H 7.389306 7.252838 6.474873 5.139420 4.938133 39 H 5.203319 5.050469 4.287243 2.933071 2.777683 40 H 4.174694 4.943024 4.666764 3.354657 2.175025 41 C 4.352279 3.875671 2.518478 1.512083 2.541978 42 H 4.911367 4.710905 3.452319 2.182912 2.737189 43 H 4.953973 4.246230 2.969990 2.175859 3.155116 44 H 4.702240 4.110939 2.602712 2.147046 3.343496 45 H 2.855945 2.167591 1.102836 2.141310 3.146479 46 H 3.446373 2.172477 1.100170 2.137529 3.308622 47 H 2.165629 1.097728 2.160225 2.907004 3.123528 48 H 2.170892 1.096742 2.169539 3.480194 3.946571 49 H 1.099705 2.145296 2.696767 3.113466 2.951245 50 H 1.097800 2.176180 3.454316 3.917361 3.483984 6 7 8 9 10 6 C 0.000000 7 C 1.548271 0.000000 8 H 2.219529 1.094846 0.000000 9 H 2.198051 1.096116 1.775235 0.000000 10 H 2.174864 1.096777 1.758456 1.772054 0.000000 11 C 1.545789 2.509568 2.690957 3.473490 2.833352 12 H 2.198414 3.478034 3.755669 4.348552 3.779369 13 H 2.192468 2.830908 2.585109 3.771715 3.335944 14 H 2.189473 2.681974 2.849589 3.744403 2.573508 15 C 2.546501 3.001991 2.856224 3.168647 4.062938 16 C 3.760277 4.337523 4.079030 4.502705 5.382759 17 C 4.967682 5.261234 4.743438 5.406502 6.292500 18 C 5.228636 5.077688 4.335390 5.174551 6.045906 19 H 6.309597 6.103683 5.301757 6.181179 7.039663 20 H 5.073641 4.724788 4.056224 4.606446 5.711295 21 H 4.848091 4.601783 3.723694 4.886469 5.466509 22 C 6.113003 6.560198 6.067848 6.724033 7.584416 23 C 7.436103 7.746520 7.137626 7.894847 8.752051 24 C 8.539885 8.975973 8.410858 9.137224 9.983741 25 C 9.937563 10.289562 9.663714 10.427838 11.289287 26 C 10.601836 10.801286 10.069343 10.959298 11.760799 27 C 10.372106 10.421938 9.585617 10.641815 11.312644 28 O 11.334085 11.277861 10.386755 11.494473 12.129149 29 O 9.181417 9.226485 8.368362 9.520826 10.082710 30 H 9.409861 9.337013 8.409960 9.669609 10.126776 31 H 11.668686 11.854522 11.119929 11.984242 12.818717 32 C 10.909501 11.374293 10.837483 11.461549 12.403651 33 H 10.759006 11.224254 10.756246 11.216211 12.284066 34 H 11.932469 12.343898 11.766785 12.423329 13.367477 35 H 10.925783 11.525945 11.036958 11.678470 12.539958 36 H 8.513097 9.124685 8.666276 9.300610 10.137911 37 H 7.680649 7.779992 7.063204 7.901464 8.756993 38 H 6.195264 6.877172 6.524724 7.062931 7.896925 39 H 4.126559 4.999621 4.901765 5.180554 6.009107 40 H 2.722193 2.592402 2.130788 2.750572 3.639058 41 C 3.972130 4.916809 5.333707 4.702255 5.845240 42 H 4.254875 4.934835 5.172375 4.632365 5.956632 43 H 4.563139 5.679813 6.031754 5.612298 6.593912 44 H 4.621044 5.490544 6.035499 5.119739 6.347050 45 H 3.577346 4.509411 5.407927 4.238440 5.004534 46 H 3.944532 5.266397 6.016138 5.285340 5.825697 47 H 2.806663 4.266530 4.997037 4.745684 4.517468 48 H 3.513423 4.639912 5.605698 4.834905 4.700419 49 H 2.171107 2.553688 3.637396 2.486759 2.618421 50 H 2.165983 2.807955 3.720569 3.360673 2.489526 11 12 13 14 15 11 C 0.000000 12 H 1.095569 0.000000 13 H 1.095518 1.764450 0.000000 14 H 1.097477 1.774864 1.774634 0.000000 15 C 3.088664 3.560660 2.716769 4.039534 0.000000 16 C 4.007370 4.244804 3.444525 5.017786 1.353626 17 C 5.066655 5.395660 4.283028 5.976205 2.503304 18 C 5.369384 5.953419 4.515344 6.098108 2.974378 19 H 6.383696 6.951617 5.474403 7.074969 4.052630 20 H 5.509470 6.187784 4.803156 6.214611 2.904495 21 H 4.778124 5.447512 3.844057 5.376720 2.983791 22 C 6.085292 6.236891 5.285351 7.028334 3.696064 23 C 7.345398 7.538717 6.460686 8.224900 5.006443 24 C 8.387819 8.453412 7.524787 9.294985 6.145720 25 C 9.769793 9.864136 8.867504 10.641990 7.520321 26 C 10.379315 10.567420 9.408776 11.170322 8.210622 27 C 10.061455 10.352698 9.030641 10.744998 8.094396 28 O 11.005172 11.350192 9.953157 11.625700 9.103974 29 O 8.796742 9.112905 7.747325 9.441548 7.011178 30 H 8.965611 9.352278 7.890271 9.514379 7.370757 31 H 11.463145 11.644445 10.494181 12.255513 9.256362 32 C 10.803088 10.799866 9.969757 11.734274 8.487118 33 H 10.801927 10.807574 10.032771 11.775957 8.299239 34 H 11.811156 11.831265 10.949306 12.720230 9.494381 35 H 10.731258 10.619674 9.928903 11.673820 8.602889 36 H 8.352706 8.284110 7.569148 9.311736 6.199929 37 H 7.611326 7.941934 6.674540 8.410352 5.266448 38 H 6.142735 6.107968 5.448529 7.149688 3.919263 39 H 4.310658 4.274279 3.881700 5.387168 2.109784 40 H 3.246567 3.986062 2.757172 3.991859 1.087166 41 C 4.880839 4.804742 5.020871 5.897145 3.012394 42 H 5.173624 5.270867 5.119516 6.194501 2.681258 43 H 5.190914 4.914173 5.267860 6.250871 3.510043 44 H 5.686154 5.599607 5.950514 6.639986 3.969757 45 H 4.771540 4.677215 5.465587 5.445338 4.462872 46 H 4.669055 4.207436 5.286409 5.477215 4.537252 47 H 2.933781 2.281711 3.819300 3.471681 4.433060 48 H 4.151869 3.803038 5.145629 4.471754 5.408773 49 H 3.454004 3.814054 4.315524 3.687286 4.234041 50 H 2.624687 2.852550 3.679957 2.474739 4.695439 16 17 18 19 20 16 C 0.000000 17 C 1.457639 0.000000 18 C 2.546309 1.508125 0.000000 19 H 3.480556 2.178442 1.090794 0.000000 20 H 2.807566 2.156585 1.096109 1.767623 0.000000 21 H 2.864859 2.154691 1.098135 1.766091 1.762472 22 C 2.421228 1.365139 2.533097 2.693284 3.279935 23 C 3.805337 2.519227 3.085302 2.688632 3.882529 24 C 4.859584 3.736358 4.439603 4.004491 5.213104 25 C 6.266161 5.054328 5.514234 4.858552 6.250496 26 C 7.049112 5.710176 5.845722 5.004641 6.591572 27 C 7.074043 5.666489 5.484528 4.547437 6.276983 28 O 8.154643 6.727270 6.367776 5.366119 7.103269 29 O 6.066247 4.686780 4.448840 3.592348 5.346302 30 H 6.557078 5.197385 4.726942 3.850120 5.599835 31 H 8.087332 6.753137 6.863219 5.985039 7.557481 32 C 7.177831 6.118953 6.760053 6.185246 7.413356 33 H 7.003714 6.026500 6.720608 6.212054 7.240051 34 H 8.202544 7.082953 7.600931 6.928078 8.242795 35 H 7.260370 6.339043 7.158699 6.699605 7.878523 36 H 4.856080 3.998476 4.995684 4.758835 5.742445 37 H 4.235371 2.800245 2.793151 2.053853 3.563071 38 H 2.567048 2.099480 3.496913 3.773401 4.159712 39 H 1.088025 2.156149 3.504837 4.325428 3.817679 40 H 2.088406 2.713649 2.584758 3.661036 2.360473 41 C 3.080797 4.337234 5.338047 6.252466 5.119357 42 H 2.572324 3.611129 4.533012 5.385124 4.240105 43 H 3.228138 4.420921 5.644171 6.492850 5.616436 44 H 4.130615 5.325294 6.255359 7.146002 5.916030 45 H 5.224050 6.623094 7.313288 8.353627 6.941892 46 H 4.957617 6.390722 7.369561 8.378458 7.241242 47 H 5.139096 6.542334 7.303569 8.358368 7.324590 48 H 6.287623 7.724091 8.372933 9.455832 8.187668 49 H 5.453299 6.734594 6.976799 8.056437 6.573752 50 H 5.857196 7.110716 7.368630 8.440639 7.187347 21 22 23 24 25 21 H 0.000000 22 C 3.220740 0.000000 23 C 3.797481 1.439573 0.000000 24 C 5.121870 2.449827 1.355808 0.000000 25 C 6.188088 3.847131 2.544020 1.462599 0.000000 26 C 6.419312 4.674598 3.250982 2.564991 1.359694 27 C 5.868356 4.881722 3.513744 3.323628 2.597222 28 O 6.679252 6.038898 4.686882 4.525099 3.660712 29 O 4.681970 4.067187 2.899748 3.128246 3.024453 30 H 4.783910 4.776308 3.733958 4.089919 3.969099 31 H 7.457367 5.702375 4.282966 3.491477 2.092353 32 C 7.510966 4.829462 3.735268 2.474736 1.519078 33 H 7.581596 4.785093 3.846905 2.742378 2.169614 34 H 8.336704 5.827289 4.634013 3.430928 2.181314 35 H 7.844072 4.987045 4.081709 2.730808 2.158389 36 H 5.666012 2.633640 2.091080 1.091507 2.146799 37 H 3.481541 2.177794 1.082564 2.104158 2.806794 38 H 4.106794 1.090676 2.143426 2.633304 4.090595 39 H 3.864325 2.569821 4.005569 4.815787 6.268798 40 H 2.385223 4.055254 5.189535 6.444952 7.732234 41 C 5.747786 4.915657 6.274425 7.027975 8.416232 42 H 5.086086 4.220530 5.506293 6.325977 7.669112 43 H 6.070934 4.724709 6.070816 6.651235 8.047209 44 H 6.708864 5.874506 7.181435 7.886414 9.231680 45 H 7.416848 7.462813 8.867624 9.729816 11.146629 46 H 7.479693 6.990501 8.415080 9.108341 10.547925 47 H 7.051827 7.315181 8.731652 9.552501 11.012299 48 H 8.178560 8.591015 10.023810 10.892290 12.350798 49 H 6.732249 7.873325 9.227097 10.311127 11.714799 50 H 6.904750 8.204786 9.547771 10.605193 12.020981 26 27 28 29 30 26 C 0.000000 27 C 1.469170 0.000000 28 O 2.358229 1.217826 0.000000 29 O 2.412100 1.362189 2.243412 0.000000 30 H 3.199573 1.864523 2.232202 0.975390 0.000000 31 H 1.085467 2.096717 2.484582 3.311652 3.955089 32 C 2.458125 3.898654 4.786358 4.511305 5.434638 33 H 3.194091 4.599829 5.502500 5.142210 6.081116 34 H 2.561139 4.004780 4.655922 4.891166 5.732100 35 H 3.186785 4.533006 5.464167 4.987444 5.916474 36 H 3.422629 4.311966 5.503752 4.108270 5.058851 37 H 3.065481 2.968092 4.030075 2.297995 3.014514 38 H 5.129796 5.546583 6.746796 4.821542 5.593635 39 H 7.212287 7.417834 8.562373 6.485331 7.075973 40 H 8.260954 7.974164 8.889838 6.851278 7.086203 41 C 9.436386 9.757011 10.883649 8.918081 9.509450 42 H 8.639543 8.950209 10.050659 8.161240 8.756398 43 H 9.154271 9.578625 10.747931 8.778698 9.434034 44 H 10.280381 10.664056 11.784819 9.882450 10.490506 45 H 12.097886 12.261753 13.344928 11.288598 11.750909 46 H 11.590871 11.852474 12.993706 10.893522 11.424595 47 H 11.894995 11.895151 12.970191 10.755790 11.122197 48 H 13.248584 13.269439 14.335636 12.155016 12.518368 49 H 12.443869 12.294417 13.261263 11.160939 11.415698 50 H 12.704154 12.454762 13.404750 11.229606 11.413972 31 32 33 34 35 31 H 0.000000 32 C 2.580376 0.000000 33 H 3.336110 1.097019 0.000000 34 H 2.207581 1.092748 1.777706 0.000000 35 H 3.370399 1.098191 1.760851 1.773401 0.000000 36 H 4.224691 2.554177 2.701730 3.621736 2.414500 37 H 4.087120 4.174120 4.333505 4.906170 4.710850 38 H 6.107488 4.799248 4.703249 5.865478 4.744780 39 H 8.224348 6.999404 6.790862 8.067447 6.942203 40 H 9.304446 8.825021 8.679695 9.777603 9.041501 41 C 10.379120 8.916352 8.448364 9.980086 8.887985 42 H 9.567450 8.216326 7.718616 9.254340 8.300942 43 H 10.079796 8.437232 7.996832 9.517564 8.290105 44 H 11.184382 9.630346 9.070699 10.678999 9.614523 45 H 13.080552 11.726179 11.288788 12.794151 11.670748 46 H 12.568286 11.029517 10.653980 12.118337 10.822948 47 H 12.942415 11.734696 11.565336 12.813118 11.506482 48 H 14.285103 13.034941 12.760380 14.117343 12.863393 49 H 13.486238 12.580224 12.295241 13.618066 12.612987 50 H 13.776954 12.957858 12.809745 13.996633 12.901008 36 37 38 39 40 36 H 0.000000 37 H 3.053235 0.000000 38 H 2.345111 3.101815 0.000000 39 H 4.568122 4.668041 2.234835 0.000000 40 H 6.671281 5.226321 4.525292 3.055654 0.000000 41 C 6.687674 6.868557 4.547528 2.648651 3.960754 42 H 6.101160 6.023651 4.011413 2.367011 3.514586 43 H 6.161541 6.807185 4.131551 2.448731 4.556953 44 H 7.515699 7.766008 5.489906 3.721016 4.827300 45 H 9.420913 9.354046 7.179166 5.022322 5.128210 46 H 8.642937 9.063486 6.489319 4.434673 5.439477 47 H 9.209995 9.266803 6.973059 4.873634 5.106366 48 H 10.564096 10.513725 8.286209 6.090743 5.977970 49 H 10.224151 9.483602 7.881126 5.687532 4.411582 50 H 10.503846 9.820281 8.186871 6.057975 4.848443 41 42 43 44 45 41 C 0.000000 42 H 1.092945 0.000000 43 H 1.099435 1.768755 0.000000 44 H 1.097845 1.777385 1.756248 0.000000 45 H 2.846037 3.690344 3.503803 2.534710 0.000000 46 H 2.624645 3.698058 2.697231 2.595809 1.747548 47 H 4.175554 5.020538 4.296711 4.587999 3.061737 48 H 4.681102 5.579689 5.034895 4.711080 2.430921 49 H 4.465937 4.955855 5.243265 4.618178 2.624504 50 H 5.419321 5.973589 5.959188 5.784658 3.817038 46 47 48 49 50 46 H 0.000000 47 H 2.436225 0.000000 48 H 2.573386 1.759368 0.000000 49 H 3.745231 3.062267 2.503358 0.000000 50 H 4.310133 2.540285 2.489099 1.759903 0.000000 Stoichiometry C20H28O2 Framework group C1[X(C20H28O2)] Deg. of freedom 144 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 -5.846079 -0.612575 -0.252601 2 6 0 -5.990749 0.768433 -0.885007 3 6 0 -5.225776 1.786009 -0.042630 4 6 0 -3.829023 1.334341 0.330160 5 6 0 -3.418137 0.044715 0.216573 6 6 0 -4.377693 -1.100089 -0.193796 7 6 0 -4.336710 -2.262118 0.828530 8 1 0 -3.416224 -2.852169 0.771658 9 1 0 -4.444966 -1.893296 1.855039 10 1 0 -5.166168 -2.951824 0.630473 11 6 0 -3.954104 -1.649983 -1.574974 12 1 0 -4.106173 -0.908407 -2.366941 13 1 0 -2.892602 -1.920759 -1.582293 14 1 0 -4.535010 -2.545201 -1.831080 15 6 0 -2.031562 -0.371504 0.476652 16 6 0 -0.904008 0.299564 0.144095 17 6 0 0.460253 -0.143364 0.403547 18 6 0 0.661873 -1.432833 1.159233 19 1 0 1.711803 -1.644366 1.365952 20 1 0 0.128656 -1.410717 2.116649 21 1 0 0.258815 -2.280560 0.589318 22 6 0 1.485956 0.623535 -0.069106 23 6 0 2.899551 0.402270 0.089521 24 6 0 3.828584 1.253523 -0.410961 25 6 0 5.279534 1.243418 -0.227007 26 6 0 6.142014 0.208396 -0.043633 27 6 0 5.993017 -1.251410 -0.115929 28 8 0 6.915421 -2.014192 0.108648 29 8 0 4.777060 -1.725968 -0.505545 30 1 0 4.889782 -2.694311 -0.537068 31 1 0 7.181814 0.455790 0.145706 32 6 0 5.869379 2.643213 -0.242926 33 1 0 5.428021 3.265427 0.545428 34 1 0 6.954436 2.636254 -0.113692 35 1 0 5.643017 3.136738 -1.197503 36 1 0 3.459557 2.142582 -0.925528 37 1 0 3.231457 -0.468937 0.639778 38 1 0 1.217793 1.524455 -0.622283 39 1 0 -0.987147 1.243890 -0.389885 40 1 0 -1.911504 -1.351924 0.930847 41 6 0 -2.976031 2.462524 0.864955 42 1 0 -2.145975 2.111084 1.483037 43 1 0 -2.551531 3.074233 0.056025 44 1 0 -3.594852 3.140453 1.467231 45 1 0 -5.785476 2.007902 0.881354 46 1 0 -5.154774 2.748773 -0.570282 47 1 0 -5.592973 0.760454 -1.908100 48 1 0 -7.047849 1.050251 -0.962200 49 1 0 -6.250695 -0.572604 0.769182 50 1 0 -6.442823 -1.358319 -0.793827 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6367890 0.0833776 0.0765692 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 386 symmetry adapted basis functions of A symmetry. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1678.4163620076 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 386 RedAO= T EigKep= 1.14D-03 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Initial guess from the checkpoint file: "/scratch/webmo-13362/379053/Gau-2543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999967 -0.008062 0.000039 -0.000161 Ang= -0.92 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -929.398871589 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0097 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000281108 0.000022580 -0.000140640 2 6 -0.000214867 -0.000043971 0.000053766 3 6 -0.000204616 0.000124529 0.000258950 4 6 0.000938179 -0.000273984 0.001145568 5 6 -0.000453447 -0.000141224 -0.000300521 6 6 -0.000347433 -0.000662759 0.000658021 7 6 0.000541079 0.000337025 -0.000629755 8 1 0.000652613 0.000491839 0.000415218 9 1 -0.000075373 -0.000266883 -0.000132180 10 1 -0.000023120 0.000073697 0.000074003 11 6 -0.000341525 0.000644329 0.000426146 12 1 0.000054492 0.000157625 0.000001672 13 1 -0.000269825 0.000013448 -0.000289055 14 1 -0.000001757 -0.000145215 0.000147210 15 6 -0.001207743 -0.000992607 -0.001437535 16 6 0.000760028 0.003472208 0.000582472 17 6 -0.002245090 -0.001758208 0.000137126 18 6 0.000197618 0.000341452 -0.000643235 19 1 -0.000019006 0.000291804 0.000231923 20 1 0.000148146 -0.000208635 -0.000253263 21 1 0.000194602 -0.000106798 -0.000026766 22 6 0.002279372 0.001690478 0.000795737 23 6 -0.001803352 -0.001284841 -0.001303426 24 6 0.001612172 0.001581025 0.001339473 25 6 -0.000094635 -0.002235247 0.001218220 26 6 -0.000560763 0.001305425 -0.001465202 27 6 -0.000691117 -0.001039827 0.002862099 28 8 0.000643736 0.001548759 -0.002227586 29 8 -0.000253773 -0.000796455 -0.000573035 30 1 -0.000137831 0.000370098 0.000050256 31 1 0.000302105 0.000002348 0.000289972 32 6 -0.000122067 0.000622798 0.000109725 33 1 0.000065542 -0.000175934 -0.000105643 34 1 0.000125718 0.000061809 -0.000150856 35 1 0.000102753 -0.000015080 0.000023030 36 1 -0.000216166 -0.000262661 -0.000159785 37 1 0.000453949 -0.000340198 -0.000078719 38 1 -0.000128075 -0.000432410 -0.000018938 39 1 -0.000509569 -0.000240416 -0.000254138 40 1 0.000374563 -0.000327877 -0.000421436 41 6 0.000483690 -0.000106050 -0.000838848 42 1 -0.000198706 -0.000418818 0.000431323 43 1 -0.000215914 -0.000196445 0.000245810 44 1 0.000018136 -0.000387762 -0.000109160 45 1 -0.000055556 -0.000182800 -0.000017661 46 1 -0.000047337 0.000126842 -0.000065822 47 1 0.000024807 0.000031135 0.000087670 48 1 0.000095262 -0.000150525 0.000023591 49 1 0.000092268 -0.000100180 0.000100866 50 1 -0.000003278 -0.000017442 -0.000066641 ------------------------------------------------------------------- Cartesian Forces: Max 0.003472208 RMS 0.000768434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003234089 RMS 0.000556999 Search for a local minimum. Step number 9 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 8 9 DE= -9.04D-04 DEPred=-8.69D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 7.55D-01 DXNew= 2.0182D+00 2.2651D+00 Trust test= 1.04D+00 RLast= 7.55D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00206 0.00253 0.00288 0.00384 0.00433 Eigenvalues --- 0.00589 0.00667 0.00946 0.01225 0.01432 Eigenvalues --- 0.01771 0.01878 0.01948 0.02399 0.02591 Eigenvalues --- 0.02661 0.02683 0.02749 0.02752 0.02775 Eigenvalues --- 0.02787 0.02794 0.02814 0.02824 0.02847 Eigenvalues --- 0.02864 0.02894 0.02932 0.03013 0.03389 Eigenvalues --- 0.03569 0.04224 0.04673 0.04848 0.05176 Eigenvalues --- 0.05226 0.05373 0.05390 0.05448 0.05571 Eigenvalues --- 0.05844 0.06793 0.06820 0.06837 0.06869 Eigenvalues --- 0.07146 0.07181 0.07222 0.07792 0.07862 Eigenvalues --- 0.08401 0.09621 0.09893 0.12112 0.13467 Eigenvalues --- 0.15582 0.15890 0.15942 0.15960 0.15990 Eigenvalues --- 0.15995 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16007 0.16015 0.16036 Eigenvalues --- 0.16098 0.16176 0.16413 0.19019 0.21733 Eigenvalues --- 0.21894 0.22045 0.22097 0.22504 0.22974 Eigenvalues --- 0.23358 0.24530 0.24788 0.24991 0.25058 Eigenvalues --- 0.25290 0.25639 0.26959 0.27793 0.27894 Eigenvalues --- 0.28242 0.28641 0.29284 0.29627 0.30338 Eigenvalues --- 0.30633 0.30801 0.31798 0.31875 0.31928 Eigenvalues --- 0.31995 0.32030 0.32070 0.32102 0.32105 Eigenvalues --- 0.32120 0.32126 0.32170 0.32203 0.32207 Eigenvalues --- 0.32231 0.32246 0.32260 0.32290 0.32364 Eigenvalues --- 0.32393 0.32495 0.32950 0.33137 0.33296 Eigenvalues --- 0.33924 0.33963 0.34426 0.34678 0.40859 Eigenvalues --- 0.42398 0.52000 0.53088 0.53477 0.54157 Eigenvalues --- 0.55029 0.55519 0.55841 0.55938 0.56698 Eigenvalues --- 0.57858 0.65690 0.95731 1.02411 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 RFO step: Lambda=-1.52407197D-04. DidBck=F Rises=F RFO-DIIS coefs: 0.87035 0.40101 -0.27136 Iteration 1 RMS(Cart)= 0.04230319 RMS(Int)= 0.00087003 Iteration 2 RMS(Cart)= 0.00147718 RMS(Int)= 0.00002052 Iteration 3 RMS(Cart)= 0.00000155 RMS(Int)= 0.00002050 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002050 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88333 0.00010 0.00047 0.00053 0.00102 2.88435 R2 2.92589 0.00001 0.00043 -0.00052 -0.00009 2.92580 R3 2.07814 0.00006 -0.00019 0.00044 0.00024 2.07839 R4 2.07454 0.00002 -0.00017 0.00047 0.00030 2.07484 R5 2.88469 -0.00007 0.00020 0.00034 0.00055 2.88524 R6 2.07441 0.00006 -0.00026 0.00053 0.00027 2.07468 R7 2.07254 0.00010 -0.00021 0.00067 0.00046 2.07300 R8 2.86211 0.00028 -0.00001 0.00157 0.00156 2.86367 R9 2.08406 0.00014 -0.00014 0.00048 0.00034 2.08440 R10 2.07902 -0.00007 -0.00008 -0.00026 -0.00033 2.07869 R11 2.56673 0.00194 -0.00122 0.00057 -0.00066 2.56607 R12 2.85742 -0.00017 -0.00064 0.00103 0.00039 2.85781 R13 2.92738 -0.00075 -0.00102 -0.00304 -0.00408 2.92330 R14 2.77955 0.00114 0.00021 0.00024 0.00045 2.78000 R15 2.92581 0.00027 -0.00010 0.00084 0.00074 2.92655 R16 2.92112 0.00092 -0.00017 0.00231 0.00214 2.92326 R17 2.06896 0.00031 0.00009 0.00108 0.00117 2.07013 R18 2.07136 0.00013 -0.00027 0.00081 0.00054 2.07190 R19 2.07261 -0.00004 -0.00018 0.00002 -0.00016 2.07245 R20 2.07033 -0.00001 -0.00026 0.00050 0.00024 2.07057 R21 2.07023 -0.00001 -0.00026 0.00019 -0.00006 2.07017 R22 2.07393 -0.00005 -0.00026 0.00041 0.00015 2.07408 R23 2.55798 0.00190 -0.00062 0.00022 -0.00040 2.55758 R24 2.05445 0.00028 0.00024 0.00107 0.00131 2.05576 R25 2.75454 -0.00078 0.00090 -0.00174 -0.00084 2.75370 R26 2.05607 -0.00029 0.00022 0.00118 0.00140 2.05747 R27 2.84994 0.00068 -0.00054 0.00095 0.00041 2.85035 R28 2.57974 0.00149 -0.00074 0.00037 -0.00037 2.57937 R29 2.06130 0.00016 -0.00003 0.00045 0.00042 2.06172 R30 2.07135 0.00034 -0.00042 0.00204 0.00162 2.07297 R31 2.07517 -0.00019 -0.00013 -0.00038 -0.00051 2.07467 R32 2.72040 -0.00079 0.00059 -0.00161 -0.00102 2.71938 R33 2.06108 0.00008 -0.00016 0.00050 0.00033 2.06141 R34 2.56211 0.00174 -0.00051 0.00073 0.00022 2.56233 R35 2.04575 -0.00001 0.00016 0.00034 0.00050 2.04625 R36 2.76391 -0.00064 0.00070 -0.00122 -0.00052 2.76340 R37 2.06265 -0.00006 -0.00009 0.00008 -0.00001 2.06264 R38 2.56945 0.00175 -0.00060 0.00096 0.00037 2.56982 R39 2.87064 0.00008 -0.00002 -0.00043 -0.00045 2.87019 R40 2.77633 0.00022 0.00032 -0.00117 -0.00085 2.77548 R41 2.05123 0.00022 -0.00042 0.00083 0.00041 2.05164 R42 2.30136 0.00268 -0.00039 0.00159 0.00121 2.30257 R43 2.57416 0.00059 -0.00019 -0.00005 -0.00024 2.57393 R44 1.84322 0.00018 -0.00024 0.00029 0.00005 1.84327 R45 2.07306 0.00018 -0.00035 0.00116 0.00081 2.07387 R46 2.06499 0.00014 -0.00027 0.00084 0.00057 2.06556 R47 2.07528 -0.00002 -0.00021 -0.00007 -0.00028 2.07500 R48 2.06537 -0.00061 -0.00003 -0.00055 -0.00058 2.06479 R49 2.07763 0.00011 -0.00020 0.00019 -0.00001 2.07762 R50 2.07463 0.00033 -0.00015 0.00094 0.00079 2.07542 A1 1.97213 0.00006 0.00044 -0.00176 -0.00135 1.97078 A2 1.89370 -0.00013 -0.00017 0.00026 0.00008 1.89378 A3 1.93795 0.00003 0.00039 -0.00081 -0.00038 1.93757 A4 1.90191 0.00011 -0.00031 0.00160 0.00130 1.90320 A5 1.89690 -0.00009 -0.00039 0.00047 0.00010 1.89700 A6 1.85747 0.00002 0.00000 0.00041 0.00040 1.85787 A7 1.90404 -0.00026 0.00071 0.00042 0.00105 1.90509 A8 1.92342 0.00013 -0.00037 0.00027 -0.00006 1.92335 A9 1.93172 0.00011 0.00022 -0.00023 0.00000 1.93171 A10 1.91513 0.00012 -0.00042 -0.00031 -0.00070 1.91443 A11 1.92897 -0.00007 0.00021 -0.00074 -0.00051 1.92846 A12 1.86036 -0.00001 -0.00037 0.00057 0.00019 1.86055 A13 1.98142 0.00048 -0.00054 0.00162 0.00101 1.98243 A14 1.91998 -0.00037 -0.00017 -0.00200 -0.00219 1.91780 A15 1.92946 0.00001 0.00071 -0.00056 0.00019 1.92965 A16 1.89844 -0.00002 0.00046 -0.00230 -0.00182 1.89663 A17 1.89600 -0.00024 -0.00003 0.00198 0.00196 1.89797 A18 1.83227 0.00011 -0.00042 0.00125 0.00083 1.83310 A19 2.14307 -0.00066 0.00044 -0.00230 -0.00198 2.14109 A20 1.96577 -0.00110 0.00098 -0.00079 0.00019 1.96597 A21 2.17407 0.00175 -0.00151 0.00297 0.00146 2.17553 A22 2.13701 -0.00012 0.00108 0.00181 0.00276 2.13977 A23 2.14012 0.00323 -0.00093 0.00013 -0.00078 2.13934 A24 2.00606 -0.00312 -0.00013 -0.00196 -0.00206 2.00399 A25 1.94424 0.00030 -0.00029 0.00004 -0.00028 1.94396 A26 1.86137 0.00065 0.00091 0.00604 0.00697 1.86834 A27 1.91554 -0.00034 0.00068 0.00058 0.00127 1.91681 A28 1.94264 -0.00098 -0.00101 -0.00569 -0.00668 1.93597 A29 1.90694 0.00029 -0.00047 0.00038 -0.00011 1.90683 A30 1.89203 0.00008 0.00025 -0.00127 -0.00106 1.89098 A31 1.97408 -0.00087 0.00014 -0.00558 -0.00544 1.96864 A32 1.94251 0.00026 -0.00008 0.00207 0.00198 1.94450 A33 1.90998 0.00008 -0.00001 0.00116 0.00115 1.91112 A34 1.88917 0.00017 -0.00018 0.00014 -0.00004 1.88913 A35 1.86245 0.00049 0.00014 0.00239 0.00253 1.86498 A36 1.88180 -0.00009 0.00000 0.00005 0.00004 1.88185 A37 1.94666 0.00013 0.00012 0.00058 0.00069 1.94735 A38 1.93844 0.00018 0.00002 0.00070 0.00072 1.93916 A39 1.93225 -0.00016 -0.00021 -0.00051 -0.00072 1.93153 A40 1.87231 -0.00005 -0.00010 0.00066 0.00056 1.87287 A41 1.88597 -0.00003 0.00016 -0.00129 -0.00113 1.88484 A42 1.88568 -0.00008 0.00002 -0.00017 -0.00016 1.88552 A43 2.21620 0.00088 -0.00067 -0.01054 -0.01121 2.20499 A44 2.01880 -0.00053 -0.00056 0.00508 0.00451 2.02331 A45 2.04624 -0.00036 0.00129 0.00552 0.00681 2.05305 A46 2.19599 0.00041 0.00014 0.00315 0.00328 2.19926 A47 2.07968 -0.00069 0.00040 -0.00768 -0.00730 2.07238 A48 2.00712 0.00027 -0.00048 0.00470 0.00420 2.01132 A49 2.06477 0.00093 0.00016 -0.00079 -0.00064 2.06413 A50 2.06110 0.00018 0.00007 0.00114 0.00120 2.06229 A51 2.15720 -0.00110 -0.00022 -0.00024 -0.00047 2.15672 A52 1.97083 -0.00044 -0.00020 0.00039 0.00019 1.97102 A53 1.93413 0.00022 -0.00007 0.00109 0.00102 1.93514 A54 1.92936 0.00012 0.00017 -0.00188 -0.00172 1.92764 A55 1.88243 0.00014 0.00028 0.00111 0.00138 1.88382 A56 1.87752 0.00006 0.00000 -0.00044 -0.00043 1.87709 A57 1.86538 -0.00009 -0.00015 -0.00029 -0.00045 1.86493 A58 2.23103 -0.00080 -0.00018 -0.00213 -0.00235 2.22868 A59 2.04306 -0.00005 0.00052 -0.00035 0.00014 2.04321 A60 2.00896 0.00085 -0.00028 0.00252 0.00221 2.01117 A61 2.13611 0.00039 -0.00035 0.00246 0.00211 2.13822 A62 2.07232 -0.00025 -0.00019 -0.00080 -0.00099 2.07133 A63 2.07467 -0.00014 0.00053 -0.00166 -0.00113 2.07354 A64 2.25106 -0.00067 0.00029 -0.00554 -0.00528 2.24579 A65 2.04178 -0.00010 0.00042 0.00098 0.00137 2.04314 A66 1.98266 0.00079 -0.00086 0.00481 0.00393 1.98658 A67 2.28034 -0.00053 -0.00002 -0.00399 -0.00401 2.27633 A68 1.95791 0.00108 -0.00059 0.00360 0.00300 1.96091 A69 2.04492 -0.00055 0.00063 0.00039 0.00101 2.04593 A70 2.32595 0.00039 -0.00024 -0.00191 -0.00215 2.32380 A71 2.04616 -0.00055 0.00094 -0.00099 -0.00006 2.04611 A72 1.90943 0.00016 -0.00070 0.00311 0.00240 1.91183 A73 2.13704 -0.00020 0.00004 -0.00071 -0.00074 2.13630 A74 2.03842 0.00065 -0.00170 0.00393 0.00216 2.04057 A75 2.10673 -0.00042 0.00182 -0.00245 -0.00069 2.10604 A76 1.82549 -0.00027 -0.00099 -0.00009 -0.00108 1.82441 A77 1.93788 -0.00021 0.00007 -0.00281 -0.00274 1.93514 A78 1.95892 -0.00010 0.00024 -0.00028 -0.00005 1.95887 A79 1.92110 0.00024 -0.00011 0.00288 0.00277 1.92387 A80 1.89454 0.00004 0.00023 -0.00148 -0.00126 1.89328 A81 1.86172 0.00001 -0.00037 0.00047 0.00010 1.86182 A82 1.88634 0.00004 -0.00009 0.00133 0.00124 1.88758 A83 1.96983 0.00037 0.00045 0.00140 0.00185 1.97167 A84 1.95272 -0.00027 -0.00120 -0.00159 -0.00279 1.94993 A85 1.91430 -0.00037 0.00032 -0.00093 -0.00061 1.91369 A86 1.87734 0.00017 -0.00001 0.00082 0.00081 1.87815 A87 1.89274 -0.00004 0.00017 0.00037 0.00053 1.89327 A88 1.85220 0.00013 0.00030 -0.00008 0.00022 1.85242 D1 -1.07465 -0.00017 0.00163 0.00005 0.00169 -1.07296 D2 1.02904 -0.00012 0.00134 0.00010 0.00145 1.03049 D3 3.08247 0.00001 0.00078 0.00084 0.00163 3.08410 D4 1.03646 -0.00009 0.00140 0.00112 0.00252 1.03898 D5 3.14015 -0.00003 0.00111 0.00117 0.00227 -3.14076 D6 -1.08961 0.00010 0.00055 0.00190 0.00246 -1.08715 D7 3.07197 -0.00012 0.00151 0.00132 0.00283 3.07480 D8 -1.10753 -0.00006 0.00123 0.00137 0.00259 -1.10494 D9 0.94590 0.00007 0.00067 0.00210 0.00277 0.94867 D10 0.72265 0.00031 -0.00106 0.00822 0.00712 0.72977 D11 2.84554 -0.00029 -0.00188 0.00516 0.00325 2.84879 D12 -1.39163 -0.00001 -0.00073 0.00733 0.00658 -1.38504 D13 -1.38380 0.00036 -0.00091 0.00792 0.00699 -1.37681 D14 0.73909 -0.00024 -0.00174 0.00486 0.00313 0.74222 D15 2.78511 0.00003 -0.00059 0.00703 0.00646 2.79157 D16 2.88199 0.00033 -0.00053 0.00632 0.00577 2.88776 D17 -1.27830 -0.00028 -0.00135 0.00326 0.00190 -1.27640 D18 0.76772 0.00000 -0.00020 0.00543 0.00523 0.77295 D19 0.82181 0.00004 -0.00022 -0.00274 -0.00295 0.81885 D20 -1.31002 0.00001 -0.00030 0.00060 0.00031 -1.30970 D21 2.95754 0.00009 -0.00010 0.00059 0.00049 2.95803 D22 -1.28696 -0.00003 0.00004 -0.00314 -0.00309 -1.29005 D23 2.86440 -0.00006 -0.00004 0.00020 0.00017 2.86458 D24 0.84878 0.00002 0.00016 0.00018 0.00035 0.84913 D25 2.94954 -0.00004 0.00063 -0.00322 -0.00259 2.94695 D26 0.81772 -0.00007 0.00054 0.00012 0.00067 0.81839 D27 -1.19791 0.00001 0.00074 0.00011 0.00085 -1.19706 D28 -0.26618 0.00017 -0.00243 -0.00218 -0.00457 -0.27075 D29 2.89962 0.00036 0.00370 0.00313 0.00686 2.90648 D30 1.87755 0.00000 -0.00269 -0.00535 -0.00803 1.86952 D31 -1.23983 0.00019 0.00344 -0.00005 0.00341 -1.23643 D32 -2.42033 -0.00001 -0.00296 -0.00404 -0.00698 -2.42731 D33 0.74547 0.00019 0.00317 0.00126 0.00445 0.74993 D34 -0.09057 -0.00030 0.00341 0.01110 0.01452 -0.07605 D35 3.05385 -0.00016 0.00664 0.01940 0.02602 3.07987 D36 3.02389 -0.00057 -0.00348 0.00509 0.00167 3.02556 D37 -0.11488 -0.00043 -0.00024 0.01339 0.01317 -0.10171 D38 2.74960 -0.00014 -0.01219 0.04451 0.03231 2.78191 D39 -1.41327 0.00015 -0.01278 0.04543 0.03264 -1.38063 D40 0.63721 -0.00008 -0.01293 0.04376 0.03082 0.66803 D41 -0.36728 0.00010 -0.00596 0.05001 0.04406 -0.32321 D42 1.75303 0.00039 -0.00654 0.05093 0.04440 1.79743 D43 -2.47967 0.00016 -0.00669 0.04926 0.04258 -2.43710 D44 -0.13731 0.00006 -0.00160 -0.01395 -0.01553 -0.15284 D45 -2.21228 -0.00030 -0.00189 -0.01783 -0.01971 -2.23199 D46 1.98197 0.00003 -0.00125 -0.01294 -0.01419 1.96779 D47 3.00166 -0.00005 -0.00452 -0.02166 -0.02620 2.97545 D48 0.92668 -0.00042 -0.00482 -0.02554 -0.03038 0.89630 D49 -1.16224 -0.00009 -0.00418 -0.02065 -0.02486 -1.18711 D50 -0.68180 -0.00091 -0.00144 -0.06660 -0.06801 -0.74980 D51 2.52925 -0.00066 -0.00229 -0.06809 -0.07034 2.45891 D52 2.46243 -0.00078 0.00159 -0.05888 -0.05734 2.40509 D53 -0.60972 -0.00054 0.00074 -0.06037 -0.05967 -0.66939 D54 2.88616 0.00024 0.00424 0.04519 0.04945 2.93561 D55 -1.26574 0.00003 0.00404 0.04287 0.04693 -1.21881 D56 0.81237 0.00013 0.00398 0.04495 0.04896 0.86133 D57 -1.27312 0.00045 0.00387 0.04575 0.04961 -1.22352 D58 0.85817 0.00023 0.00368 0.04343 0.04708 0.90525 D59 2.93628 0.00034 0.00361 0.04551 0.04911 2.98539 D60 0.82463 0.00025 0.00282 0.04192 0.04474 0.86938 D61 2.95592 0.00004 0.00263 0.03959 0.04222 2.99814 D62 -1.24915 0.00014 0.00257 0.04168 0.04425 -1.20490 D63 0.96809 -0.00001 -0.01294 0.01639 0.00344 0.97153 D64 3.05569 0.00014 -0.01297 0.01808 0.00509 3.06079 D65 -1.13262 0.00004 -0.01307 0.01798 0.00490 -1.12772 D66 -1.16849 -0.00035 -0.01271 0.01573 0.00304 -1.16545 D67 0.91912 -0.00021 -0.01274 0.01742 0.00469 0.92381 D68 3.01399 -0.00030 -0.01284 0.01732 0.00450 3.01849 D69 2.99483 0.00062 -0.01133 0.02322 0.01188 3.00671 D70 -1.20075 0.00077 -0.01136 0.02490 0.01353 -1.18722 D71 0.89413 0.00068 -0.01147 0.02481 0.01333 0.90746 D72 -3.13084 0.00022 -0.00123 0.00143 0.00021 -3.13062 D73 -0.02124 0.00019 -0.00023 0.00853 0.00828 -0.01296 D74 -0.05965 -0.00003 -0.00045 0.00291 0.00248 -0.05717 D75 3.04995 -0.00006 0.00055 0.01001 0.01055 3.06050 D76 -0.04784 0.00021 -0.00019 0.01467 0.01449 -0.03334 D77 3.07720 0.00033 -0.00026 0.02190 0.02166 3.09886 D78 3.12458 0.00025 -0.00115 0.00803 0.00687 3.13145 D79 -0.03357 0.00037 -0.00121 0.01526 0.01403 -0.01953 D80 -3.07039 -0.00010 0.00173 -0.07256 -0.07083 -3.14122 D81 -0.95635 -0.00007 0.00190 -0.07007 -0.06817 -1.02452 D82 1.10851 0.00004 0.00175 -0.07093 -0.06918 1.03933 D83 0.08874 -0.00024 0.00180 -0.08023 -0.07843 0.01031 D84 2.20278 -0.00021 0.00197 -0.07774 -0.07577 2.12701 D85 -2.01555 -0.00011 0.00182 -0.07860 -0.07678 -2.09233 D86 3.11597 0.00051 -0.00499 0.00753 0.00253 3.11850 D87 -0.00714 0.00022 -0.00281 0.00481 0.00201 -0.00513 D88 -0.04312 0.00066 -0.00506 0.01517 0.01010 -0.03302 D89 3.11695 0.00037 -0.00288 0.01245 0.00958 3.12654 D90 -3.12176 -0.00009 0.00113 0.00090 0.00203 -3.11973 D91 0.00549 -0.00007 0.00032 0.00111 0.00142 0.00691 D92 0.00166 0.00019 -0.00103 0.00355 0.00252 0.00418 D93 3.12891 0.00020 -0.00185 0.00376 0.00192 3.13082 D94 3.02646 0.00072 -0.00573 0.01582 0.01008 3.03654 D95 0.02745 0.00045 -0.00360 0.01317 0.00958 0.03703 D96 -0.10077 0.00071 -0.00491 0.01561 0.01069 -0.09008 D97 -3.09978 0.00044 -0.00278 0.01295 0.01018 -3.08959 D98 0.54984 0.00028 0.00087 0.02748 0.02835 0.57819 D99 -2.58451 0.00021 0.00138 0.02730 0.02866 -2.55585 D100 -2.73039 0.00048 -0.00115 0.02983 0.02870 -2.70169 D101 0.41845 0.00041 -0.00065 0.02966 0.02901 0.44746 D102 0.14715 0.00005 0.00107 -0.00528 -0.00422 0.14293 D103 -3.06376 0.00006 0.00088 -0.00079 0.00009 -3.06367 D104 -3.00199 0.00013 0.00056 -0.00509 -0.00454 -3.00652 D105 0.07029 0.00014 0.00037 -0.00061 -0.00024 0.07006 D106 1.02570 0.00007 0.00018 0.03429 0.03446 1.06016 D107 -3.13348 -0.00010 0.00069 0.03016 0.03084 -3.10263 D108 -1.03175 0.00004 0.00066 0.03364 0.03429 -0.99746 D109 -2.10972 0.00001 0.00058 0.03417 0.03475 -2.07496 D110 0.01429 -0.00016 0.00110 0.03003 0.03113 0.04543 D111 2.11602 -0.00002 0.00106 0.03351 0.03459 2.15061 D112 -3.12275 0.00043 0.00246 0.01863 0.02108 -3.10167 D113 0.06649 -0.00023 -0.00215 0.00043 -0.00172 0.06478 D114 0.08418 0.00044 0.00257 0.01450 0.01708 0.10126 D115 -3.00977 -0.00021 -0.00203 -0.00369 -0.00572 -3.01548 D116 3.09113 0.00003 0.00559 -0.00225 0.00334 3.09446 D117 -0.00370 -0.00062 0.00111 -0.02015 -0.01904 -0.02274 Item Value Threshold Converged? Maximum Force 0.003234 0.000450 NO RMS Force 0.000557 0.000300 NO Maximum Displacement 0.281100 0.001800 NO RMS Displacement 0.042678 0.001200 NO Predicted change in Energy=-3.138250D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.050815 -0.226526 0.043311 2 6 0 0.250131 -0.490558 1.516205 3 6 0 1.760932 -0.452746 1.733412 4 6 0 2.436842 0.739345 1.086519 5 6 0 1.829994 1.502467 0.141380 6 6 0 0.432670 1.165858 -0.430654 7 6 0 0.461922 1.133598 -1.978705 8 1 0 0.591504 2.127149 -2.421550 9 1 0 1.263897 0.484951 -2.350448 10 1 0 -0.489963 0.739542 -2.354696 11 6 0 -0.575792 2.251025 0.014742 12 1 0 -0.740648 2.227678 1.097715 13 1 0 -0.213856 3.253555 -0.238284 14 1 0 -1.545107 2.105107 -0.478982 15 6 0 2.458384 2.703483 -0.430337 16 6 0 3.133364 3.657534 0.252248 17 6 0 3.742237 4.851412 -0.319894 18 6 0 3.663087 5.047941 -1.813282 19 1 0 4.146140 5.967430 -2.147223 20 1 0 4.130668 4.209004 -2.343273 21 1 0 2.615681 5.086752 -2.140003 22 6 0 4.343684 5.736828 0.527081 23 6 0 5.025161 6.957307 0.185267 24 6 0 5.610034 7.750753 1.116341 25 6 0 6.432060 8.943207 0.914534 26 6 0 6.374532 9.901180 -0.048936 27 6 0 5.414219 10.189995 -1.122025 28 8 0 5.578768 11.097067 -1.918771 29 8 0 4.298209 9.411067 -1.176856 30 1 0 3.777171 9.781494 -1.913568 31 1 0 7.146285 10.664702 -0.037095 32 6 0 7.514101 9.084409 1.971003 33 1 0 8.195956 8.224751 1.949753 34 1 0 8.102385 9.996457 1.841218 35 1 0 7.065777 9.106251 2.973114 36 1 0 5.576593 7.408474 2.152245 37 1 0 5.084222 7.245142 -0.856931 38 1 0 4.326846 5.495875 1.590855 39 1 0 3.227911 3.560362 1.332542 40 1 0 2.308051 2.857104 -1.496752 41 6 0 3.854280 0.940212 1.573896 42 1 0 4.459871 1.538619 0.889039 43 1 0 3.880733 1.431403 2.557141 44 1 0 4.340761 -0.035407 1.706897 45 1 0 2.219710 -1.375334 1.339715 46 1 0 1.996878 -0.452873 2.807802 47 1 0 -0.232953 0.269574 2.144020 48 1 0 -0.158453 -1.459896 1.827360 49 1 0 0.444311 -1.002455 -0.558703 50 1 0 -1.126131 -0.313789 -0.160643 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526334 0.000000 3 C 2.487979 1.526804 0.000000 4 C 2.865245 2.545388 1.515389 0.000000 5 C 2.556653 2.891065 2.522338 1.357906 0.000000 6 C 1.548268 2.562673 3.011202 2.549595 1.546946 7 C 2.490258 3.859680 4.240722 3.667607 2.549989 8 H 3.468126 4.740763 5.028630 4.199741 2.914223 9 H 2.822188 4.114649 4.219505 3.640503 2.750456 10 H 2.622323 4.128530 4.816711 4.517539 3.492084 11 C 2.532721 3.233082 3.965411 3.536926 2.522733 12 H 2.758759 2.923283 3.721113 3.508804 2.837024 13 H 3.495260 4.160757 4.639400 3.886201 2.718046 14 H 2.818193 3.733782 4.729396 4.491327 3.484154 15 C 3.886563 4.343651 3.889733 2.481764 1.471113 16 C 5.026785 5.207426 4.579499 3.113997 2.520988 17 C 6.348592 6.640987 6.022933 4.537747 3.883926 18 C 6.712675 7.308127 6.815775 5.336340 4.444246 19 H 7.796022 8.384820 7.871924 6.380569 5.526132 20 H 6.546336 7.213877 6.630755 5.164403 4.334968 21 H 6.333086 7.076021 6.813220 5.416860 4.320777 22 C 7.423425 7.517704 6.814445 5.378090 4.939354 23 C 8.797337 8.946676 8.243835 6.795197 6.321891 24 C 9.840406 9.839089 9.082607 7.696095 7.367519 25 C 11.263689 11.294874 10.524919 9.126593 8.783017 26 C 11.994333 12.163313 11.474574 10.036627 9.551305 27 C 11.820682 12.153283 11.608960 10.151711 9.482406 28 O 12.797099 13.208577 12.700885 11.233249 10.504946 29 O 10.643590 11.030943 10.592556 9.153487 8.389028 30 H 10.892352 11.389399 11.050129 9.620679 8.749663 31 H 13.054637 13.206419 12.479357 11.043282 10.594402 32 C 12.150615 12.027140 11.140589 9.808209 9.651033 33 H 11.961096 11.801725 10.805336 9.483874 9.433175 34 H 13.199111 13.105000 12.223399 10.879434 10.694869 35 H 12.096709 11.860623 11.002394 9.746353 9.656588 36 H 9.716406 9.548322 8.748340 7.447891 7.277465 37 H 9.110701 9.425565 8.775626 7.287731 6.675698 38 H 7.369171 7.243105 6.479994 5.143058 4.927734 39 H 5.172299 5.030990 4.291592 2.940146 2.758255 40 H 4.176699 4.951745 4.657080 3.342870 2.178774 41 C 4.353589 3.878186 2.519501 1.512288 2.542827 42 H 4.917040 4.715169 3.458724 2.184144 2.734329 43 H 4.952286 4.237778 2.953321 2.174050 3.169619 44 H 4.699998 4.120289 2.613502 2.147095 3.334644 45 H 2.855820 2.166384 1.103016 2.140823 3.141596 46 H 3.447708 2.172734 1.099993 2.139571 3.310741 47 H 2.166164 1.097872 2.160074 2.909776 3.128313 48 H 2.171547 1.096983 2.169612 3.481531 3.946142 49 H 1.099835 2.145923 2.699901 3.116217 2.947010 50 H 1.097960 2.176502 3.455703 3.919092 3.482625 6 7 8 9 10 6 C 0.000000 7 C 1.548663 0.000000 8 H 2.216523 1.095466 0.000000 9 H 2.200040 1.096403 1.775945 0.000000 10 H 2.175991 1.096693 1.760537 1.772247 0.000000 11 C 1.546920 2.509845 2.704338 3.478159 2.811794 12 H 2.200011 3.479589 3.764301 4.352599 3.767828 13 H 2.193965 2.824882 2.585352 3.782876 3.297832 14 H 2.190006 2.687222 2.887761 3.744034 2.548803 15 C 2.543188 2.974532 2.789683 3.167887 4.031498 16 C 3.737453 4.299302 3.994037 4.509347 5.332854 17 C 4.954676 5.228217 4.665371 5.415838 6.241747 18 C 5.236203 5.059337 4.282014 5.183198 6.008598 19 H 6.308055 6.080114 5.240082 6.197274 6.990515 20 H 5.156941 4.801117 4.106816 4.699681 5.778194 21 H 4.802168 4.504677 3.596639 4.800852 5.346901 22 C 6.091556 6.522020 5.983566 6.734053 7.526064 23 C 7.416955 7.708534 7.055724 7.903692 8.690720 24 C 8.518165 8.936951 8.326298 9.148738 9.920440 25 C 9.914100 10.247115 9.576023 10.436096 11.220623 26 C 10.571532 10.749579 9.975384 10.958144 11.677904 27 C 10.330967 10.357484 9.484558 10.626480 11.211151 28 O 11.283871 11.200733 10.275458 11.463920 12.012404 29 O 9.136886 9.158414 8.267067 9.500522 9.975432 30 H 9.360231 9.261815 8.306355 9.640183 10.007993 31 H 11.638537 11.802224 11.024545 11.982546 12.735476 32 C 10.891192 11.337936 10.752690 11.475655 12.345587 33 H 10.759318 11.204129 10.682544 11.244984 12.247523 34 H 11.914924 12.309295 11.683773 12.442015 13.308817 35 H 10.891905 11.475827 10.941960 11.675999 12.469025 36 H 8.491264 9.088380 8.582721 9.317121 10.079200 37 H 7.666573 7.744353 6.987590 7.907317 8.696992 38 H 6.164427 6.834387 6.434322 7.072827 7.835287 39 H 4.081162 4.950174 4.806032 5.184584 5.947717 40 H 2.741155 2.571175 2.081976 2.728766 3.612343 41 C 3.971971 4.915939 5.293214 4.724174 5.860593 42 H 4.254279 4.936759 5.125489 4.671054 5.971701 43 H 4.570183 5.687781 6.007533 5.641634 6.611188 44 H 4.613603 5.476826 5.981442 5.118585 6.358693 45 H 3.575664 4.516245 5.391248 4.241644 5.046158 46 H 3.943936 5.271017 5.998142 5.293800 5.853001 47 H 2.806301 4.269221 4.997474 4.742065 4.530494 48 H 3.513208 4.647279 5.610932 4.822819 4.736773 49 H 2.172122 2.565042 3.645036 2.468693 2.670770 50 H 2.166130 2.814639 3.744348 3.338482 2.515569 11 12 13 14 15 11 C 0.000000 12 H 1.095697 0.000000 13 H 1.095485 1.764887 0.000000 14 H 1.097555 1.774303 1.774570 0.000000 15 C 3.099844 3.577028 2.735018 4.048254 0.000000 16 C 3.973980 4.215124 3.407007 4.983254 1.353415 17 C 5.051670 5.384223 4.267373 5.960160 2.504811 18 C 5.397453 5.985037 4.553144 6.129104 2.976631 19 H 6.386110 6.956728 5.478935 7.077490 4.055807 20 H 5.616465 6.284566 4.921255 6.333750 2.953380 21 H 4.782235 5.470106 3.870842 5.381575 2.937290 22 C 6.050996 6.204046 5.246293 6.991381 3.697592 23 C 7.317708 7.513089 6.429967 8.194724 5.006229 24 C 8.350148 8.416405 7.481811 9.252806 6.148174 25 C 9.731645 9.827493 8.824360 10.598901 7.518839 26 C 10.336147 10.527261 9.361283 11.121348 8.202958 27 C 10.009981 10.305733 8.976103 10.686962 8.078568 28 O 10.948495 11.300454 9.894403 11.561918 9.077692 29 O 8.743111 9.064482 7.691203 9.381281 6.995279 30 H 8.909244 9.302615 7.832551 9.450482 7.351015 31 H 11.420294 11.604950 10.446877 12.206647 9.247273 32 C 10.768865 10.766535 9.929810 11.695398 8.487810 33 H 10.787643 10.796006 10.011255 11.757428 8.310774 34 H 11.774485 11.794319 10.906462 12.677967 9.497483 35 H 10.683617 10.572236 9.877256 11.622406 8.591100 36 H 8.307830 8.237731 7.517132 9.261083 6.207245 37 H 7.598472 7.932509 6.662216 8.397072 5.263428 38 H 6.086793 6.050107 5.384396 7.089525 3.920946 39 H 4.233097 4.192928 3.795705 5.308586 2.105743 40 H 3.311872 4.052406 2.846213 4.055636 1.087860 41 C 4.875934 4.795590 5.018494 5.892764 3.012408 42 H 5.160409 5.250119 5.104467 6.184833 2.665261 43 H 5.195786 4.911328 5.282073 6.253932 3.544896 44 H 5.680110 5.595835 5.945211 6.633499 3.951282 45 H 4.766641 4.669473 5.462503 5.440126 4.452729 46 H 4.661639 4.195688 5.282385 5.467346 4.545449 47 H 2.928739 2.277429 3.818361 3.459923 4.449103 48 H 4.150987 3.803884 5.146511 4.466684 5.410984 49 H 3.457540 3.818587 4.318504 3.690675 4.219828 50 H 2.629050 2.862012 3.682963 2.475467 4.693124 16 17 18 19 20 16 C 0.000000 17 C 1.457196 0.000000 18 C 2.545634 1.508342 0.000000 19 H 3.481206 2.178936 1.091016 0.000000 20 H 2.834690 2.158154 1.096968 1.769388 0.000000 21 H 2.834348 2.153442 1.097867 1.765772 1.762653 22 C 2.421543 1.364942 2.532800 2.691487 3.258612 23 C 3.804193 2.517117 3.081416 2.681985 3.840156 24 C 4.861584 3.735989 4.436044 3.996758 5.167343 25 C 6.265649 5.049925 5.502844 4.843040 6.190508 26 C 7.041236 5.701101 5.832562 4.984268 6.534506 27 C 7.054359 5.651496 5.475858 4.526490 6.237885 28 O 8.126499 6.703541 6.346092 5.330834 7.051426 29 O 6.041718 4.672681 4.454805 3.580974 5.333859 30 H 6.527491 5.181383 4.735989 3.838987 5.600201 31 H 8.080078 6.742541 6.843647 5.959687 7.489221 32 C 7.183032 6.115017 6.741231 6.165914 7.336904 33 H 7.026438 6.030450 6.693240 6.187222 7.147227 34 H 8.209625 7.081863 7.586208 6.913219 8.171849 35 H 7.249518 6.324040 7.138471 6.677898 7.801401 36 H 4.863014 4.001861 4.995901 4.754811 5.704120 37 H 4.231674 2.796297 2.786023 2.043869 3.512351 38 H 2.568222 2.099538 3.497052 3.772034 4.143897 39 H 1.088768 2.159140 3.506918 4.329651 3.840224 40 H 2.093043 2.723811 2.595396 3.670942 2.422017 41 C 3.106495 4.347008 5.327567 6.261376 5.109364 42 H 2.579714 3.598766 4.500305 5.378818 4.205612 43 H 3.290402 4.471350 5.676911 6.540414 5.638403 44 H 4.148689 5.324200 6.220236 7.136257 5.870523 45 H 5.229446 6.621538 7.299534 8.353805 6.957083 46 H 4.971709 6.400328 7.374932 8.389987 7.267718 47 H 5.137038 6.547232 7.326128 8.369993 7.395681 48 H 6.285309 7.723903 8.379163 9.460021 8.241793 49 H 5.440969 6.723177 6.967193 8.050232 6.628215 50 H 5.838251 7.099695 7.376718 8.437834 7.270039 21 22 23 24 25 21 H 0.000000 22 C 3.243752 0.000000 23 C 3.835551 1.439034 0.000000 24 C 5.163994 2.450870 1.355924 0.000000 25 C 6.226331 3.846076 2.540668 1.462327 0.000000 26 C 6.456024 4.668830 3.246851 2.562550 1.359888 27 C 5.908569 4.867884 3.508654 3.316403 2.595776 28 O 6.704679 6.019949 4.676652 4.517820 3.659896 29 O 4.739014 4.050371 2.899100 3.120301 3.024256 30 H 4.841584 4.757839 3.733446 4.082113 3.968542 31 H 7.487464 5.697088 4.277077 3.490212 2.092668 32 C 7.541628 4.831434 3.729375 2.476804 1.518841 33 H 7.596882 4.801433 3.843665 2.757942 2.167761 34 H 8.370141 5.830886 4.631189 3.432266 2.181299 35 H 7.880590 4.974524 4.068681 2.721061 2.160077 36 H 5.707958 2.637351 2.092039 1.091499 2.149223 37 H 3.521167 2.176902 1.082828 2.103788 2.799675 38 H 4.124896 1.090851 2.144552 2.637463 4.095538 39 H 3.842298 2.575018 4.010683 4.825000 6.278242 40 H 2.340884 4.066019 5.198417 6.455939 7.737080 41 C 5.702716 4.933849 6.285275 7.048085 8.433720 42 H 5.016511 4.215385 5.493362 6.321799 7.662774 43 H 6.084825 4.782483 6.121365 6.708246 8.101520 44 H 6.634082 5.891576 7.189006 7.911011 9.252939 45 H 7.350088 7.466893 8.867707 9.738052 11.153339 46 H 7.453263 7.001541 8.423713 9.122248 10.561326 47 H 7.047891 7.311016 8.729848 9.548019 11.007540 48 H 8.142136 8.587944 10.020759 10.891145 12.348792 49 H 6.655359 7.861423 9.213875 10.300929 11.702127 50 H 6.861841 8.185462 9.530314 10.585057 11.998926 26 27 28 29 30 26 C 0.000000 27 C 1.468719 0.000000 28 O 2.357895 1.218466 0.000000 29 O 2.413200 1.362063 2.243405 0.000000 30 H 3.199604 1.863690 2.230810 0.975419 0.000000 31 H 1.085683 2.098207 2.486916 3.313939 3.956278 32 C 2.458838 3.898544 4.788178 4.511949 5.435114 33 H 3.181628 4.586509 5.483188 5.135705 6.072426 34 H 2.562662 4.005559 4.660204 4.891136 5.731676 35 H 3.200393 4.546681 5.486809 4.997459 5.928789 36 H 3.419867 4.299311 5.493532 4.089934 5.039839 37 H 3.061420 2.975119 4.026090 2.326242 3.042687 38 H 5.127245 5.529635 6.727416 4.794765 5.563241 39 H 7.212189 7.399789 8.538119 6.455491 7.038565 40 H 8.261444 7.972453 8.875398 6.856931 7.090785 41 C 9.449032 9.760118 10.878156 8.917348 9.504558 42 H 8.630072 8.933167 10.024952 8.140608 8.733022 43 H 9.205856 9.622930 10.786203 8.819981 9.472169 44 H 10.293441 10.663675 11.773279 9.876928 10.478404 45 H 12.097548 12.248343 13.321479 11.269416 11.725373 46 H 11.598759 11.848730 12.983510 10.884435 11.410655 47 H 11.884265 11.873178 12.942835 10.729704 11.091517 48 H 13.239124 13.246641 14.304772 12.127035 12.484091 49 H 12.422426 12.259212 13.214041 11.120976 11.368253 50 H 12.673516 12.410879 13.351192 11.181636 11.359131 31 32 33 34 35 31 H 0.000000 32 C 2.581680 0.000000 33 H 3.317037 1.097447 0.000000 34 H 2.211049 1.093048 1.777492 0.000000 35 H 3.390664 1.098043 1.761140 1.774319 0.000000 36 H 4.226129 2.568179 2.751068 3.629604 2.402904 37 H 4.076472 4.157454 4.303487 4.894799 4.696758 38 H 6.108701 4.814632 4.748219 5.879848 4.737848 39 H 8.228074 7.020979 6.842437 8.089658 6.941007 40 H 9.300413 8.826528 8.680867 9.781959 9.037007 41 C 10.392223 8.937557 8.488576 10.006669 8.885704 42 H 9.558239 8.212058 7.732257 9.257946 8.270621 43 H 10.131520 8.491962 8.070913 9.575753 8.319906 44 H 11.198428 9.659756 9.118756 10.714763 9.622834 45 H 13.081637 11.740329 11.324721 12.813080 11.662590 46 H 12.578167 11.049874 10.698877 12.140840 10.821179 47 H 12.933255 11.736613 11.591768 12.813345 11.491115 48 H 14.277298 13.041130 12.790758 14.124081 12.850903 49 H 13.465181 12.574823 12.309415 13.615499 12.589818 50 H 13.746832 12.943092 12.816463 13.981206 12.871090 36 37 38 39 40 36 H 0.000000 37 H 3.053563 0.000000 38 H 2.352671 3.102453 0.000000 39 H 4.582159 4.670898 2.240668 0.000000 40 H 6.686816 5.231766 4.535632 3.057060 0.000000 41 C 6.718576 6.868320 4.580139 2.704770 3.936264 42 H 6.107204 6.000220 4.021208 2.408707 3.472856 43 H 6.226175 6.848638 4.201507 2.541316 4.576024 44 H 7.558900 7.754505 5.532517 3.782609 4.770942 45 H 9.438440 9.345764 7.191427 5.037621 5.095770 46 H 8.662845 9.067601 6.503638 4.449482 5.438929 47 H 9.204063 9.270200 6.957872 4.844106 5.138796 48 H 10.566185 10.510411 8.279890 6.075795 5.980789 49 H 10.219261 9.467871 7.869116 5.669616 4.387443 50 H 10.483763 9.807688 8.158118 6.016338 4.861415 41 42 43 44 45 41 C 0.000000 42 H 1.092639 0.000000 43 H 1.099427 1.769028 0.000000 44 H 1.098264 1.777818 1.756722 0.000000 45 H 2.844014 3.703047 3.481221 2.535564 0.000000 46 H 2.629287 3.703245 2.676235 2.622986 1.748104 47 H 4.180941 5.020762 4.294523 4.604666 3.060749 48 H 4.682605 5.585737 5.020679 4.720869 2.429116 49 H 4.466523 4.967670 5.238431 4.609821 2.625847 50 H 5.420852 5.978016 5.958249 5.783780 3.817408 46 47 48 49 50 46 H 0.000000 47 H 2.436120 0.000000 48 H 2.573094 1.759798 0.000000 49 H 3.747782 3.062916 2.503173 0.000000 50 H 4.310939 2.539596 2.490405 1.760398 0.000000 Stoichiometry C20H28O2 Framework group C1[X(C20H28O2)] Deg. of freedom 144 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 -5.831295 -0.632439 -0.262895 2 6 0 -5.990144 0.750547 -0.888845 3 6 0 -5.234251 1.772854 -0.043481 4 6 0 -3.832893 1.333397 0.329987 5 6 0 -3.413875 0.046604 0.218204 6 6 0 -4.357397 -1.103210 -0.206926 7 6 0 -4.292886 -2.274173 0.804529 8 1 0 -3.340510 -2.814280 0.768346 9 1 0 -4.450490 -1.924890 1.831788 10 1 0 -5.080090 -3.001767 0.572901 11 6 0 -3.922917 -1.633257 -1.593735 12 1 0 -4.078255 -0.884164 -2.378135 13 1 0 -2.859453 -1.896107 -1.600111 14 1 0 -4.496094 -2.529756 -1.862782 15 6 0 -2.031622 -0.364392 0.509124 16 6 0 -0.905808 0.288377 0.137416 17 6 0 0.460756 -0.132165 0.418600 18 6 0 0.669482 -1.385558 1.231333 19 1 0 1.723419 -1.618890 1.389731 20 1 0 0.191410 -1.297901 2.214746 21 1 0 0.211106 -2.248244 0.730359 22 6 0 1.482627 0.624366 -0.077894 23 6 0 2.896001 0.416128 0.094819 24 6 0 3.825305 1.253352 -0.428613 25 6 0 5.275403 1.241451 -0.240267 26 6 0 6.132225 0.201576 -0.056390 27 6 0 5.972137 -1.256590 -0.128902 28 8 0 6.883972 -2.026549 0.116821 29 8 0 4.753085 -1.724533 -0.516401 30 1 0 4.860554 -2.693606 -0.544484 31 1 0 7.172781 0.443457 0.137114 32 6 0 5.870704 2.638728 -0.250761 33 1 0 5.452856 3.247929 0.560822 34 1 0 6.958920 2.625466 -0.148959 35 1 0 5.621197 3.150695 -1.189556 36 1 0 3.457885 2.128595 -0.967430 37 1 0 3.228676 -0.434411 0.676563 38 1 0 1.210280 1.502915 -0.664354 39 1 0 -0.999419 1.204089 -0.444067 40 1 0 -1.916555 -1.316762 1.022146 41 6 0 -2.993761 2.466450 0.876853 42 1 0 -2.142695 2.119922 1.468010 43 1 0 -2.602117 3.107107 0.073787 44 1 0 -3.615522 3.114789 1.508718 45 1 0 -5.796503 1.983719 0.881751 46 1 0 -5.174192 2.738374 -0.567074 47 1 0 -5.593326 0.751201 -1.912494 48 1 0 -7.050250 1.022539 -0.963475 49 1 0 -6.237356 -0.601934 0.758781 50 1 0 -6.419464 -1.381697 -0.808959 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6346627 0.0836849 0.0769175 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 386 symmetry adapted basis functions of A symmetry. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1679.3578695747 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 386 RedAO= T EigKep= 1.16D-03 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Initial guess from the checkpoint file: "/scratch/webmo-13362/379053/Gau-2543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001069 0.000005 -0.000415 Ang= 0.13 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -929.399198483 A.U. after 12 cycles NFock= 12 Conv=0.43D-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 ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000117845 0.000243669 -0.000498664 2 6 -0.000217990 0.000165100 0.000146061 3 6 -0.000202766 0.000322372 0.000198674 4 6 0.000708546 -0.000580816 0.000620591 5 6 0.000347558 -0.001030749 -0.000504847 6 6 -0.000396633 -0.000714632 -0.000018652 7 6 -0.000304782 0.000381189 -0.000331315 8 1 -0.000070881 -0.000380551 0.000262856 9 1 -0.000020508 -0.000064566 0.000129324 10 1 -0.000068771 -0.000084156 0.000034463 11 6 -0.000323750 0.000331971 0.000299163 12 1 0.000220286 0.000099023 -0.000115745 13 1 -0.000115717 -0.000040544 -0.000261537 14 1 0.000080619 -0.000155043 0.000102326 15 6 -0.000430180 0.000447218 -0.000558367 16 6 0.000805237 0.002393564 0.000475161 17 6 -0.001695043 -0.001630368 -0.000177849 18 6 -0.000067248 0.000272609 -0.000642348 19 1 -0.000017374 -0.000036616 0.000205234 20 1 -0.000008675 -0.000021877 -0.000039361 21 1 0.000266826 0.000005952 -0.000120473 22 6 0.001937931 0.001221045 0.000882641 23 6 -0.001300114 -0.000561985 -0.001002227 24 6 0.001181683 0.001058946 0.000953290 25 6 -0.000018971 -0.001488271 0.001193796 26 6 -0.000699080 0.001190796 -0.000424902 27 6 0.000603542 -0.002166793 -0.000078905 28 8 -0.000021029 0.001752801 -0.000876211 29 8 -0.000539212 -0.000098707 0.000326423 30 1 -0.000069233 0.000212402 -0.000047868 31 1 0.000092377 0.000002568 0.000218344 32 6 0.000282247 0.000358207 -0.000098517 33 1 -0.000045040 -0.000074240 0.000087652 34 1 0.000004713 -0.000051348 -0.000111308 35 1 0.000040505 0.000041542 -0.000062470 36 1 -0.000200612 -0.000115786 -0.000121823 37 1 0.000333038 -0.000192955 0.000061695 38 1 -0.000192420 -0.000233690 -0.000120151 39 1 -0.000371635 0.000055109 -0.000330026 40 1 0.000596216 -0.000056861 0.000475566 41 6 0.000178449 0.000089950 -0.000764253 42 1 -0.000227694 -0.000481870 0.000349018 43 1 -0.000189041 -0.000166006 0.000214531 44 1 0.000010520 -0.000208542 -0.000076022 45 1 0.000066830 -0.000007608 0.000100836 46 1 -0.000054046 0.000108255 0.000015134 47 1 -0.000035453 -0.000090290 0.000032696 48 1 0.000124984 0.000007891 -0.000041659 49 1 0.000077602 0.000087060 0.000068917 50 1 0.000062032 -0.000114367 -0.000028892 ------------------------------------------------------------------- Cartesian Forces: Max 0.002393564 RMS 0.000570568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002035008 RMS 0.000386213 Search for a local minimum. Step number 10 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 DE= -3.27D-04 DEPred=-3.14D-04 R= 1.04D+00 TightC=F SS= 1.41D+00 RLast= 3.10D-01 DXNew= 3.3941D+00 9.3027D-01 Trust test= 1.04D+00 RLast= 3.10D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00208 0.00257 0.00262 0.00382 0.00417 Eigenvalues --- 0.00575 0.00665 0.00972 0.01212 0.01457 Eigenvalues --- 0.01749 0.01859 0.01934 0.02351 0.02525 Eigenvalues --- 0.02593 0.02671 0.02750 0.02752 0.02779 Eigenvalues --- 0.02785 0.02806 0.02815 0.02838 0.02845 Eigenvalues --- 0.02863 0.02893 0.02961 0.03082 0.03458 Eigenvalues --- 0.03626 0.04220 0.04700 0.04849 0.05199 Eigenvalues --- 0.05225 0.05379 0.05440 0.05563 0.05811 Eigenvalues --- 0.05864 0.06792 0.06812 0.06847 0.06868 Eigenvalues --- 0.07139 0.07184 0.07232 0.07796 0.07870 Eigenvalues --- 0.08387 0.09630 0.09900 0.12100 0.13763 Eigenvalues --- 0.15541 0.15634 0.15943 0.15963 0.15991 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16012 0.16034 0.16052 Eigenvalues --- 0.16147 0.16221 0.16457 0.18994 0.21629 Eigenvalues --- 0.21893 0.21951 0.22114 0.22563 0.22990 Eigenvalues --- 0.23390 0.24172 0.24668 0.25005 0.25072 Eigenvalues --- 0.25321 0.25662 0.27019 0.27791 0.27810 Eigenvalues --- 0.28642 0.29268 0.29538 0.29630 0.30381 Eigenvalues --- 0.30631 0.30804 0.31801 0.31874 0.31929 Eigenvalues --- 0.31996 0.32031 0.32069 0.32097 0.32106 Eigenvalues --- 0.32121 0.32127 0.32169 0.32206 0.32218 Eigenvalues --- 0.32235 0.32249 0.32279 0.32304 0.32388 Eigenvalues --- 0.32471 0.32608 0.32991 0.33153 0.33297 Eigenvalues --- 0.33912 0.34371 0.34409 0.34658 0.41415 Eigenvalues --- 0.42414 0.51735 0.53102 0.53478 0.54369 Eigenvalues --- 0.55017 0.55568 0.55837 0.55929 0.56709 Eigenvalues --- 0.57862 0.61933 0.95740 1.01004 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 RFO step: Lambda=-8.59178617D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.33428 -0.14817 -0.71828 0.53217 Iteration 1 RMS(Cart)= 0.05497586 RMS(Int)= 0.00067267 Iteration 2 RMS(Cart)= 0.00125529 RMS(Int)= 0.00003355 Iteration 3 RMS(Cart)= 0.00000082 RMS(Int)= 0.00003355 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88435 0.00003 -0.00065 0.00160 0.00091 2.88527 R2 2.92580 -0.00031 -0.00085 -0.00062 -0.00147 2.92433 R3 2.07839 -0.00006 0.00057 -0.00092 -0.00035 2.07804 R4 2.07484 -0.00005 0.00055 -0.00079 -0.00025 2.07460 R5 2.88524 -0.00021 -0.00025 0.00095 0.00067 2.88591 R6 2.07468 -0.00003 0.00071 -0.00108 -0.00037 2.07431 R7 2.07300 -0.00007 0.00072 -0.00097 -0.00025 2.07275 R8 2.86367 -0.00017 0.00051 0.00047 0.00099 2.86466 R9 2.08440 0.00000 0.00051 -0.00047 0.00003 2.08443 R10 2.07869 0.00000 0.00023 -0.00045 -0.00022 2.07847 R11 2.56607 0.00124 0.00240 -0.00237 0.00006 2.56613 R12 2.85781 -0.00040 0.00124 -0.00351 -0.00227 2.85554 R13 2.92330 0.00134 0.00091 0.00216 0.00310 2.92640 R14 2.78000 0.00204 -0.00061 0.00423 0.00361 2.78361 R15 2.92655 -0.00010 0.00053 -0.00044 0.00009 2.92664 R16 2.92326 0.00026 0.00121 0.00179 0.00299 2.92625 R17 2.07013 -0.00046 0.00028 -0.00147 -0.00119 2.06894 R18 2.07190 -0.00002 0.00080 -0.00089 -0.00009 2.07181 R19 2.07245 0.00008 0.00045 -0.00047 -0.00002 2.07243 R20 2.07057 -0.00015 0.00067 -0.00156 -0.00088 2.06968 R21 2.07017 -0.00002 0.00062 -0.00113 -0.00050 2.06966 R22 2.07408 -0.00010 0.00064 -0.00127 -0.00063 2.07345 R23 2.55758 0.00157 0.00145 0.00139 0.00283 2.56042 R24 2.05576 -0.00056 -0.00010 -0.00121 -0.00131 2.05445 R25 2.75370 -0.00052 -0.00242 0.00064 -0.00178 2.75192 R26 2.05747 -0.00036 -0.00012 0.00065 0.00053 2.05800 R27 2.85035 0.00061 0.00148 0.00101 0.00250 2.85285 R28 2.57937 0.00166 0.00163 0.00147 0.00311 2.58247 R29 2.06172 -0.00010 0.00037 -0.00042 -0.00005 2.06167 R30 2.07297 0.00003 0.00133 -0.00085 0.00048 2.07345 R31 2.07467 -0.00022 0.00023 -0.00163 -0.00140 2.07327 R32 2.71938 -0.00029 -0.00187 0.00030 -0.00157 2.71781 R33 2.06141 -0.00006 0.00050 -0.00074 -0.00023 2.06118 R34 2.56233 0.00129 0.00127 0.00160 0.00287 2.56520 R35 2.04625 -0.00009 -0.00022 0.00043 0.00020 2.04645 R36 2.76340 -0.00049 -0.00203 0.00016 -0.00186 2.76153 R37 2.06264 -0.00007 0.00023 -0.00068 -0.00045 2.06219 R38 2.56982 0.00128 0.00156 0.00142 0.00298 2.57279 R39 2.87019 0.00010 0.00009 0.00016 0.00026 2.87045 R40 2.77548 0.00045 -0.00109 0.00127 0.00018 2.77566 R41 2.05164 0.00007 0.00114 -0.00118 -0.00004 2.05161 R42 2.30257 0.00187 0.00117 0.00183 0.00300 2.30557 R43 2.57393 0.00042 0.00041 0.00029 0.00071 2.57463 R44 1.84327 0.00015 0.00043 -0.00030 0.00013 1.84341 R45 2.07387 0.00003 0.00104 -0.00094 0.00011 2.07398 R46 2.06556 -0.00003 0.00081 -0.00091 -0.00010 2.06546 R47 2.07500 -0.00007 0.00056 -0.00129 -0.00074 2.07426 R48 2.06479 -0.00061 -0.00002 -0.00232 -0.00233 2.06245 R49 2.07762 0.00011 0.00058 -0.00038 0.00021 2.07782 R50 2.07542 0.00018 0.00066 0.00025 0.00091 2.07633 A1 1.97078 0.00012 -0.00143 0.00036 -0.00105 1.96973 A2 1.89378 0.00009 0.00018 -0.00158 -0.00137 1.89241 A3 1.93757 -0.00018 -0.00076 0.00230 0.00150 1.93907 A4 1.90320 -0.00008 0.00100 -0.00166 -0.00067 1.90253 A5 1.89700 0.00003 0.00099 0.00034 0.00134 1.89833 A6 1.85787 0.00002 0.00014 0.00014 0.00029 1.85816 A7 1.90509 -0.00001 -0.00148 0.00095 -0.00039 1.90469 A8 1.92335 0.00002 0.00085 0.00005 0.00084 1.92420 A9 1.93171 0.00002 -0.00025 0.00089 0.00063 1.93234 A10 1.91443 0.00008 0.00082 0.00040 0.00117 1.91559 A11 1.92846 -0.00012 -0.00069 -0.00145 -0.00217 1.92629 A12 1.86055 0.00000 0.00081 -0.00088 -0.00005 1.86050 A13 1.98243 0.00038 0.00177 0.00091 0.00278 1.98521 A14 1.91780 -0.00014 -0.00049 -0.00081 -0.00127 1.91653 A15 1.92965 -0.00004 -0.00142 0.00152 0.00003 1.92967 A16 1.89663 -0.00012 -0.00115 0.00057 -0.00061 1.89602 A17 1.89797 -0.00016 0.00017 -0.00102 -0.00087 1.89710 A18 1.83310 0.00005 0.00105 -0.00136 -0.00030 1.83280 A19 2.14109 -0.00001 -0.00130 0.00113 0.00004 2.14113 A20 1.96597 -0.00094 -0.00214 0.00197 -0.00018 1.96579 A21 2.17553 0.00095 0.00352 -0.00343 0.00008 2.17561 A22 2.13977 -0.00072 -0.00183 0.00048 -0.00120 2.13857 A23 2.13934 0.00077 0.00278 -0.00477 -0.00208 2.13727 A24 2.00399 -0.00005 -0.00101 0.00446 0.00335 2.00735 A25 1.94396 0.00019 0.00042 -0.00163 -0.00116 1.94280 A26 1.86834 -0.00027 0.00023 0.00013 0.00036 1.86870 A27 1.91681 -0.00002 -0.00073 0.00213 0.00138 1.91820 A28 1.93597 0.00024 -0.00056 0.00085 0.00027 1.93623 A29 1.90683 -0.00013 0.00111 -0.00059 0.00054 1.90737 A30 1.89098 -0.00003 -0.00058 -0.00084 -0.00139 1.88959 A31 1.96864 -0.00006 -0.00177 -0.00114 -0.00291 1.96574 A32 1.94450 -0.00016 0.00057 -0.00101 -0.00044 1.94405 A33 1.91112 -0.00006 0.00040 -0.00054 -0.00014 1.91098 A34 1.88913 0.00014 0.00020 0.00077 0.00097 1.89010 A35 1.86498 0.00008 0.00063 0.00215 0.00278 1.86776 A36 1.88185 0.00006 0.00005 -0.00006 -0.00002 1.88183 A37 1.94735 -0.00003 0.00006 0.00061 0.00067 1.94802 A38 1.93916 0.00000 0.00041 0.00038 0.00079 1.93995 A39 1.93153 -0.00014 0.00006 -0.00218 -0.00211 1.92942 A40 1.87287 0.00006 0.00036 0.00078 0.00114 1.87401 A41 1.88484 0.00010 -0.00056 0.00102 0.00046 1.88529 A42 1.88552 0.00003 -0.00037 -0.00054 -0.00090 1.88462 A43 2.20499 0.00088 -0.00034 -0.00528 -0.00561 2.19938 A44 2.02331 -0.00013 0.00164 0.00207 0.00373 2.02704 A45 2.05305 -0.00075 -0.00143 0.00349 0.00207 2.05512 A46 2.19926 0.00027 0.00066 0.00339 0.00407 2.20334 A47 2.07238 -0.00029 -0.00271 -0.00449 -0.00717 2.06520 A48 2.01132 0.00002 0.00194 0.00123 0.00320 2.01452 A49 2.06413 0.00066 0.00049 0.00425 0.00472 2.06885 A50 2.06229 -0.00009 0.00005 0.00027 0.00030 2.06259 A51 2.15672 -0.00057 -0.00051 -0.00445 -0.00498 2.15174 A52 1.97102 -0.00034 -0.00007 -0.00413 -0.00420 1.96682 A53 1.93514 0.00005 0.00079 0.00043 0.00123 1.93637 A54 1.92764 0.00033 -0.00059 0.00335 0.00276 1.93040 A55 1.88382 0.00009 -0.00056 0.00172 0.00116 1.88498 A56 1.87709 -0.00002 -0.00010 -0.00034 -0.00044 1.87665 A57 1.86493 -0.00012 0.00051 -0.00093 -0.00041 1.86452 A58 2.22868 -0.00016 -0.00077 -0.00313 -0.00387 2.22481 A59 2.04321 -0.00025 -0.00089 -0.00045 -0.00131 2.04190 A60 2.01117 0.00041 0.00156 0.00370 0.00529 2.01647 A61 2.13822 0.00030 0.00128 0.00141 0.00269 2.14091 A62 2.07133 -0.00012 0.00006 -0.00160 -0.00154 2.06979 A63 2.07354 -0.00019 -0.00133 0.00016 -0.00117 2.07237 A64 2.24579 -0.00068 -0.00165 -0.00519 -0.00680 2.23898 A65 2.04314 0.00007 -0.00079 0.00210 0.00136 2.04450 A66 1.98658 0.00063 0.00286 0.00369 0.00660 1.99318 A67 2.27633 -0.00077 -0.00075 -0.00612 -0.00686 2.26947 A68 1.96091 0.00103 0.00218 0.00498 0.00717 1.96807 A69 2.04593 -0.00026 -0.00145 0.00114 -0.00030 2.04563 A70 2.32380 0.00027 0.00044 -0.00032 0.00012 2.32392 A71 2.04611 -0.00035 -0.00235 0.00063 -0.00172 2.04439 A72 1.91183 0.00008 0.00194 -0.00029 0.00165 1.91348 A73 2.13630 -0.00010 -0.00060 -0.00076 -0.00141 2.13490 A74 2.04057 0.00017 0.00458 -0.00437 0.00015 2.04073 A75 2.10604 -0.00009 -0.00402 0.00467 0.00060 2.10664 A76 1.82441 -0.00019 0.00132 -0.00531 -0.00398 1.82043 A77 1.93514 0.00003 -0.00085 -0.00049 -0.00134 1.93380 A78 1.95887 -0.00011 -0.00049 -0.00023 -0.00072 1.95815 A79 1.92387 0.00004 0.00104 0.00094 0.00198 1.92585 A80 1.89328 0.00004 -0.00090 0.00058 -0.00033 1.89295 A81 1.86182 -0.00004 0.00091 -0.00150 -0.00058 1.86123 A82 1.88758 0.00005 0.00037 0.00065 0.00102 1.88860 A83 1.97167 0.00024 -0.00026 0.00331 0.00306 1.97474 A84 1.94993 -0.00023 0.00148 -0.00602 -0.00454 1.94539 A85 1.91369 -0.00022 -0.00087 -0.00111 -0.00198 1.91170 A86 1.87815 0.00020 0.00057 0.00243 0.00300 1.88115 A87 1.89327 -0.00006 -0.00055 0.00062 0.00008 1.89335 A88 1.85242 0.00008 -0.00045 0.00083 0.00037 1.85279 D1 -1.07296 -0.00012 -0.00340 0.00122 -0.00218 -1.07513 D2 1.03049 -0.00001 -0.00281 0.00235 -0.00046 1.03002 D3 3.08410 0.00002 -0.00143 0.00184 0.00039 3.08449 D4 1.03898 -0.00008 -0.00293 -0.00174 -0.00465 1.03433 D5 -3.14076 0.00003 -0.00234 -0.00061 -0.00294 3.13948 D6 -1.08715 0.00005 -0.00096 -0.00112 -0.00209 -1.08924 D7 3.07480 -0.00011 -0.00309 -0.00121 -0.00428 3.07052 D8 -1.10494 0.00000 -0.00250 -0.00008 -0.00256 -1.10751 D9 0.94867 0.00002 -0.00112 -0.00059 -0.00171 0.94696 D10 0.72977 0.00012 0.00564 0.00523 0.01095 0.74071 D11 2.84879 0.00036 0.00538 0.00539 0.01081 2.85960 D12 -1.38504 0.00017 0.00446 0.00560 0.01010 -1.37494 D13 -1.37681 -0.00001 0.00565 0.00815 0.01384 -1.36297 D14 0.74222 0.00023 0.00538 0.00831 0.01370 0.75592 D15 2.79157 0.00004 0.00447 0.00852 0.01299 2.80456 D16 2.88776 -0.00001 0.00440 0.00869 0.01313 2.90089 D17 -1.27640 0.00023 0.00413 0.00885 0.01299 -1.26341 D18 0.77295 0.00004 0.00322 0.00906 0.01228 0.78523 D19 0.81885 0.00001 -0.00153 -0.00766 -0.00920 0.80966 D20 -1.30970 0.00000 -0.00095 -0.00843 -0.00941 -1.31911 D21 2.95803 0.00005 -0.00112 -0.00718 -0.00831 2.94972 D22 -1.29005 -0.00006 -0.00213 -0.00857 -0.01071 -1.30076 D23 2.86458 -0.00007 -0.00156 -0.00934 -0.01092 2.85366 D24 0.84913 -0.00002 -0.00172 -0.00808 -0.00982 0.83931 D25 2.94695 -0.00004 -0.00321 -0.00687 -0.01007 2.93688 D26 0.81839 -0.00005 -0.00263 -0.00764 -0.01028 0.80811 D27 -1.19706 0.00000 -0.00280 -0.00639 -0.00917 -1.20624 D28 -0.27075 0.00016 0.00579 0.00669 0.01243 -0.25832 D29 2.90648 0.00018 -0.00222 0.01629 0.01399 2.92047 D30 1.86952 0.00015 0.00557 0.00668 0.01224 1.88176 D31 -1.23643 0.00017 -0.00244 0.01628 0.01379 -1.22263 D32 -2.42731 0.00007 0.00629 0.00484 0.01111 -2.41619 D33 0.74993 0.00009 -0.00172 0.01445 0.01267 0.76260 D34 -0.07605 -0.00020 -0.00430 0.00046 -0.00390 -0.07995 D35 3.07987 -0.00054 -0.00695 -0.01444 -0.02131 3.05856 D36 3.02556 -0.00026 0.00469 -0.01019 -0.00565 3.01990 D37 -0.10171 -0.00060 0.00205 -0.02509 -0.02306 -0.12477 D38 2.78191 -0.00009 0.03132 0.00291 0.03423 2.81614 D39 -1.38063 0.00018 0.03298 0.00403 0.03701 -1.34362 D40 0.66803 -0.00001 0.03278 0.00068 0.03348 0.70151 D41 -0.32321 -0.00004 0.02320 0.01263 0.03582 -0.28739 D42 1.79743 0.00022 0.02487 0.01374 0.03860 1.83603 D43 -2.43710 0.00004 0.02467 0.01040 0.03507 -2.40202 D44 -0.15284 0.00004 -0.00151 -0.00640 -0.00795 -0.16079 D45 -2.23199 0.00009 -0.00172 -0.00607 -0.00782 -2.23981 D46 1.96779 0.00006 -0.00140 -0.00518 -0.00661 1.96118 D47 2.97545 0.00037 0.00079 0.00736 0.00822 2.98367 D48 0.89630 0.00042 0.00059 0.00770 0.00835 0.90466 D49 -1.18711 0.00038 0.00091 0.00859 0.00956 -1.17754 D50 -0.74980 -0.00037 -0.00935 -0.02670 -0.03612 -0.78592 D51 2.45891 -0.00029 -0.00762 -0.03212 -0.03982 2.41909 D52 2.40509 -0.00068 -0.01186 -0.04051 -0.05228 2.35280 D53 -0.66939 -0.00060 -0.01013 -0.04592 -0.05599 -0.72537 D54 2.93561 -0.00013 0.01409 0.01681 0.03088 2.96649 D55 -1.21881 -0.00011 0.01348 0.01625 0.02972 -1.18910 D56 0.86133 -0.00016 0.01415 0.01519 0.02933 0.89066 D57 -1.22352 0.00008 0.01443 0.01541 0.02985 -1.19367 D58 0.90525 0.00010 0.01382 0.01485 0.02868 0.93393 D59 2.98539 0.00005 0.01449 0.01379 0.02829 3.01368 D60 0.86938 0.00005 0.01512 0.01467 0.02979 0.89917 D61 2.99814 0.00007 0.01451 0.01411 0.02863 3.02677 D62 -1.20490 0.00002 0.01518 0.01305 0.02824 -1.17666 D63 0.97153 0.00029 0.03345 0.02181 0.05528 1.02680 D64 3.06079 0.00034 0.03422 0.02347 0.05770 3.11849 D65 -1.12772 0.00028 0.03407 0.02159 0.05568 -1.07204 D66 -1.16545 0.00015 0.03266 0.02284 0.05548 -1.10997 D67 0.92381 0.00020 0.03344 0.02450 0.05791 0.98172 D68 3.01849 0.00013 0.03329 0.02263 0.05589 3.07437 D69 3.00671 -0.00006 0.03299 0.02267 0.05568 3.06238 D70 -1.18722 -0.00001 0.03377 0.02432 0.05810 -1.12912 D71 0.90746 -0.00007 0.03362 0.02245 0.05608 0.96354 D72 -3.13062 0.00006 0.00373 -0.00132 0.00242 -3.12820 D73 -0.01296 0.00001 0.00333 0.00520 0.00854 -0.00442 D74 -0.05717 0.00000 0.00212 0.00412 0.00623 -0.05094 D75 3.06050 -0.00005 0.00172 0.01064 0.01234 3.07284 D76 -0.03334 0.00017 0.00344 0.01296 0.01638 -0.01696 D77 3.09886 0.00025 0.00591 0.02139 0.02732 3.12618 D78 3.13145 0.00022 0.00384 0.00672 0.01054 -3.14119 D79 -0.01953 0.00030 0.00632 0.01514 0.02148 0.00195 D80 -3.14122 0.00006 -0.01519 -0.02116 -0.03635 3.10562 D81 -1.02452 -0.00002 -0.01539 -0.02153 -0.03691 -1.06143 D82 1.03933 0.00008 -0.01458 -0.02029 -0.03488 1.00445 D83 0.01031 -0.00002 -0.01782 -0.03011 -0.04792 -0.03761 D84 2.12701 -0.00011 -0.01801 -0.03047 -0.04848 2.07853 D85 -2.09233 -0.00001 -0.01721 -0.02924 -0.04645 -2.13878 D86 3.11850 0.00042 0.01257 0.00440 0.01700 3.13549 D87 -0.00513 0.00011 0.00671 -0.00371 0.00301 -0.00212 D88 -0.03302 0.00051 0.01520 0.01336 0.02855 -0.00447 D89 3.12654 0.00020 0.00933 0.00524 0.01456 3.14110 D90 -3.11973 -0.00010 -0.00241 -0.00106 -0.00348 -3.12321 D91 0.00691 -0.00011 -0.00086 -0.00375 -0.00461 0.00230 D92 0.00418 0.00020 0.00339 0.00689 0.01028 0.01446 D93 3.13082 0.00018 0.00494 0.00421 0.00915 3.13997 D94 3.03654 0.00048 0.01619 0.00840 0.02460 3.06114 D95 0.03703 0.00024 0.01052 0.00251 0.01302 0.05005 D96 -0.09008 0.00050 0.01462 0.01111 0.02574 -0.06435 D97 -3.08959 0.00025 0.00895 0.00522 0.01416 -3.07544 D98 0.57819 0.00012 0.00314 0.01451 0.01764 0.59583 D99 -2.55585 0.00010 0.00147 0.01419 0.01570 -2.54015 D100 -2.70169 0.00033 0.00849 0.02017 0.02862 -2.67307 D101 0.44746 0.00030 0.00682 0.01984 0.02667 0.47414 D102 0.14293 -0.00003 -0.00254 -0.00187 -0.00440 0.13853 D103 -3.06367 -0.00006 -0.00153 -0.00156 -0.00310 -3.06677 D104 -3.00652 0.00000 -0.00083 -0.00152 -0.00235 -3.00888 D105 0.07006 -0.00003 0.00017 -0.00121 -0.00105 0.06900 D106 1.06016 -0.00007 0.00395 -0.00767 -0.00370 1.05646 D107 -3.10263 -0.00008 0.00183 -0.00744 -0.00558 -3.10822 D108 -0.99746 -0.00007 0.00270 -0.00611 -0.00339 -1.00085 D109 -2.07496 -0.00009 0.00260 -0.00791 -0.00534 -2.08031 D110 0.04543 -0.00010 0.00048 -0.00768 -0.00722 0.03821 D111 2.15061 -0.00008 0.00134 -0.00635 -0.00503 2.14558 D112 -3.10167 -0.00043 0.00126 -0.00709 -0.00581 -3.10748 D113 0.06478 0.00043 0.00179 0.01347 0.01526 0.08004 D114 0.10126 -0.00039 0.00046 -0.00741 -0.00695 0.09431 D115 -3.01548 0.00046 0.00099 0.01315 0.01412 -3.00136 D116 3.09446 -0.00054 -0.00958 -0.00917 -0.01877 3.07570 D117 -0.02274 0.00030 -0.00915 0.01110 0.00197 -0.02076 Item Value Threshold Converged? Maximum Force 0.002035 0.000450 NO RMS Force 0.000386 0.000300 NO Maximum Displacement 0.255311 0.001800 NO RMS Displacement 0.055271 0.001200 NO Predicted change in Energy=-1.973411D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.070741 -0.200502 0.052603 2 6 0 0.220204 -0.446510 1.531117 3 6 0 1.731079 -0.432015 1.753059 4 6 0 2.435701 0.729500 1.080466 5 6 0 1.844912 1.490701 0.123632 6 6 0 0.436799 1.176278 -0.438927 7 6 0 0.457516 1.126987 -1.986714 8 1 0 0.634863 2.109008 -2.437105 9 1 0 1.225174 0.436003 -2.354460 10 1 0 -0.514113 0.775913 -2.354681 11 6 0 -0.548479 2.288080 -0.001900 12 1 0 -0.666421 2.317586 1.086561 13 1 0 -0.196441 3.275328 -0.319568 14 1 0 -1.537942 2.122215 -0.446143 15 6 0 2.495016 2.679748 -0.453719 16 6 0 3.142632 3.648380 0.237759 17 6 0 3.773406 4.833562 -0.326276 18 6 0 3.740260 5.024851 -1.823406 19 1 0 4.207749 5.958787 -2.138804 20 1 0 4.251247 4.199982 -2.335640 21 1 0 2.705776 5.033393 -2.188727 22 6 0 4.368373 5.717199 0.529737 23 6 0 5.049975 6.937955 0.192698 24 6 0 5.626970 7.736722 1.126349 25 6 0 6.422931 8.944364 0.917634 26 6 0 6.317350 9.908483 -0.037830 27 6 0 5.322803 10.181756 -1.083592 28 8 0 5.443663 11.103348 -1.873904 29 8 0 4.215446 9.388305 -1.104329 30 1 0 3.663481 9.763429 -1.815802 31 1 0 7.072241 10.688741 -0.039482 32 6 0 7.530674 9.102940 1.944790 33 1 0 8.226941 8.255704 1.900996 34 1 0 8.098702 10.025496 1.800321 35 1 0 7.111727 9.113394 2.959293 36 1 0 5.598525 7.393084 2.161704 37 1 0 5.117522 7.222937 -0.849882 38 1 0 4.331212 5.477635 1.593183 39 1 0 3.196034 3.561499 1.322021 40 1 0 2.390411 2.808622 -1.528143 41 6 0 3.859884 0.899766 1.555964 42 1 0 4.470614 1.496573 0.876263 43 1 0 3.899118 1.374291 2.547058 44 1 0 4.329349 -0.086997 1.670624 45 1 0 2.172148 -1.373263 1.384014 46 1 0 1.963449 -0.410702 2.827900 47 1 0 -0.252554 0.330439 2.145728 48 1 0 -0.204196 -1.404360 1.855909 49 1 0 0.417096 -0.992348 -0.534104 50 1 0 -1.145837 -0.275808 -0.156503 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526817 0.000000 3 C 2.488313 1.527158 0.000000 4 C 2.864202 2.548433 1.515912 0.000000 5 C 2.556352 2.893695 2.522861 1.357936 0.000000 6 C 1.547489 2.561528 3.011075 2.550251 1.548586 7 C 2.489999 3.861003 4.247158 3.671350 2.551611 8 H 3.468481 4.738080 5.021550 4.185615 2.898948 9 H 2.806864 4.109318 4.228606 3.653797 2.763586 10 H 2.635334 4.139199 4.834616 4.528111 3.495419 11 C 2.534609 3.227847 3.959190 3.536385 2.525844 12 H 2.786516 2.936658 3.708441 3.484999 2.813852 13 H 3.497957 4.177404 4.664280 3.920396 2.747442 14 H 2.792210 3.687679 4.695431 4.478842 3.488144 15 C 3.890413 4.346013 3.890570 2.482078 1.473025 16 C 5.017364 5.194370 4.575832 3.119258 2.520453 17 C 6.345298 6.629805 6.018392 4.540012 3.885386 18 C 6.734051 7.319795 6.826807 5.346437 4.457972 19 H 7.813103 8.390272 7.881804 6.391346 5.537636 20 H 6.614193 7.265742 6.672638 5.197137 4.379346 21 H 6.334529 7.074223 6.808700 5.411475 4.317263 22 C 7.413000 7.496757 6.801814 5.377329 4.939237 23 C 8.786291 8.924593 8.232026 6.794665 6.320583 24 C 9.829362 9.816427 9.071880 7.699836 7.370359 25 C 11.249206 11.271144 10.517980 9.132826 8.783268 26 C 11.958573 12.118691 11.452819 10.028535 9.533511 27 C 11.754681 12.076144 11.558512 10.117492 9.438620 28 O 12.723879 13.125468 12.649219 11.197896 10.456775 29 O 10.566698 10.937601 10.524990 9.105807 8.336634 30 H 10.803484 11.282769 10.973515 9.565965 8.689455 31 H 13.023297 13.168561 12.466452 11.042566 10.580903 32 C 12.162069 12.033540 11.161874 9.839731 9.674228 33 H 11.990643 11.831026 10.848713 9.531815 9.468611 34 H 13.204747 13.107483 12.243708 10.908864 10.712792 35 H 12.115501 11.871165 11.023666 9.781866 9.689467 36 H 9.708318 9.528022 8.738210 7.454924 7.285704 37 H 9.101648 9.406024 8.765934 7.285818 6.672049 38 H 7.347912 7.211083 6.458344 5.138154 4.923099 39 H 5.141585 4.996341 4.275517 2.942223 2.747703 40 H 4.196528 4.966361 4.658619 3.336111 2.182394 41 C 4.349770 3.880766 2.518789 1.511088 2.541829 42 H 4.917559 4.719151 3.463131 2.184256 2.731447 43 H 4.945913 4.228694 2.931478 2.169847 3.179041 44 H 4.689527 4.127200 2.622373 2.144961 3.324867 45 H 2.859821 2.165778 1.103034 2.140844 3.146098 46 H 3.447374 2.172978 1.099879 2.139300 3.307937 47 H 2.167055 1.097678 2.161093 2.919031 3.135991 48 H 2.172326 1.096852 2.168254 3.481915 3.947279 49 H 1.099650 2.145190 2.696598 3.105860 2.938845 50 H 1.097829 2.177905 3.456512 3.920223 3.484768 6 7 8 9 10 6 C 0.000000 7 C 1.548710 0.000000 8 H 2.214030 1.094838 0.000000 9 H 2.199729 1.096356 1.776019 0.000000 10 H 2.175922 1.096683 1.761840 1.772190 0.000000 11 C 1.548505 2.509909 2.713409 3.480024 2.797035 12 H 2.201543 3.482209 3.762057 4.354206 3.773871 13 H 2.195734 2.796856 2.556430 3.771411 3.238777 14 H 2.189623 2.710293 2.947064 3.757631 2.550151 15 C 2.548902 2.985389 2.778441 3.203078 4.036471 16 C 3.727027 4.302970 3.976615 4.551441 5.323870 17 C 4.951905 5.243175 4.661464 5.472252 6.241935 18 C 5.257485 5.098669 4.303749 5.259772 6.036175 19 H 6.323135 6.118306 5.260731 6.280399 7.014610 20 H 5.224014 4.894635 4.178600 4.829598 5.867986 21 H 4.804934 4.511706 3.591991 4.832768 5.340539 22 C 6.084041 6.534323 5.979991 6.788912 7.521625 23 C 7.407919 7.720613 7.051794 7.961940 8.684409 24 C 8.510429 8.950029 8.324092 9.208276 9.913795 25 C 9.900364 10.253429 9.564418 10.493593 11.205097 26 C 10.535330 10.735478 9.943792 11.001133 11.637891 27 C 10.265830 10.318696 9.432817 10.648257 11.142492 28 O 11.210467 11.153572 10.214691 11.481239 11.932399 29 O 9.064123 9.118663 8.221011 9.520938 9.904816 30 H 9.276121 9.213878 8.255223 9.655899 9.925629 31 H 11.604982 11.788700 10.990916 12.027716 12.695553 32 C 10.901245 11.362311 10.754920 11.548103 12.350847 33 H 10.783313 11.238188 10.688342 11.326137 12.266380 34 H 11.917536 12.325292 11.676277 12.508636 13.304112 35 H 10.913313 11.511916 10.960488 11.755195 12.486206 36 H 8.488544 9.105126 8.585362 9.376722 10.077154 37 H 7.657685 7.756846 6.983250 7.967221 8.691596 38 H 6.147975 6.837347 6.422917 7.116840 7.821060 39 H 4.050136 4.937009 4.774972 5.212440 5.919697 40 H 2.769032 2.602742 2.097050 2.769458 3.640237 41 C 3.971595 4.917144 5.273294 4.737952 5.868589 42 H 4.254878 4.943500 5.105534 4.700560 5.983800 43 H 4.576349 5.697444 6.003087 5.661734 6.622817 44 H 4.604131 5.462689 5.945175 5.109866 6.356636 45 H 3.582557 4.533544 5.393552 4.259858 5.080630 46 H 3.939712 5.273787 5.986181 5.302717 5.865622 47 H 2.805547 4.267993 4.995316 4.737775 4.529961 48 H 3.512385 4.648800 5.610504 4.812198 4.751707 49 H 2.170803 2.569687 3.645168 2.450893 2.703406 50 H 2.166345 2.808602 3.749585 3.310496 2.517376 11 12 13 14 15 11 C 0.000000 12 H 1.095230 0.000000 13 H 1.095218 1.765035 0.000000 14 H 1.097223 1.773950 1.773504 0.000000 15 C 3.101678 3.535295 2.759829 4.071321 0.000000 16 C 3.941085 4.123150 3.405758 4.970379 1.354915 17 C 5.026270 5.295121 4.264718 5.964577 2.507875 18 C 5.403803 5.934310 4.562891 6.179123 2.987672 19 H 6.376688 6.886135 5.468771 7.113181 4.065103 20 H 5.669134 6.279995 4.970057 6.434441 2.989496 21 H 4.786348 5.429073 3.873940 5.433295 2.931607 22 C 6.018050 6.100539 5.246101 6.982894 3.701724 23 C 7.280240 7.404322 6.418889 8.185360 5.007793 24 C 8.312450 8.305143 7.477087 9.237499 6.154571 25 C 9.682573 9.705753 8.802541 10.572469 7.520275 26 C 10.257263 10.375888 9.300946 11.067895 8.187662 27 C 9.897077 10.120551 8.873812 10.603413 8.041968 28 O 10.822159 11.103473 9.772648 11.464819 9.037062 29 O 8.621109 8.867226 7.579517 9.291434 6.956142 30 H 8.769931 9.089134 7.696309 9.344459 7.307470 31 H 11.342306 11.455615 10.386091 12.152612 9.233989 32 C 10.747309 10.675672 9.939652 11.691316 8.506944 33 H 10.781538 10.724573 10.034362 11.767825 8.336122 34 H 11.742630 11.693961 10.902665 12.663860 9.510100 35 H 10.678593 10.497130 9.911775 11.631438 8.622904 36 H 8.278159 8.134259 7.529559 9.247275 6.219947 37 H 7.561446 7.827278 6.641013 8.394973 5.260708 38 H 6.043917 5.934552 5.385946 7.061491 3.922957 39 H 4.170820 4.064643 3.779629 5.254376 2.102894 40 H 3.352231 4.052408 2.893142 4.132049 1.087169 41 C 4.877297 4.766340 5.061095 5.885519 3.011648 42 H 5.156448 5.206479 5.135697 6.184087 2.659275 43 H 5.207045 4.885387 5.348372 6.251420 3.560952 44 H 5.677282 5.575022 5.979035 6.617131 3.941127 45 H 4.767389 4.665653 5.488333 5.415958 4.461883 46 H 4.647685 4.170376 5.306458 5.421694 4.538994 47 H 2.921000 2.289514 3.840990 3.403011 4.452586 48 H 4.147783 3.828633 5.160644 4.417585 5.412954 49 H 3.460749 3.841383 4.316887 3.678371 4.220013 50 H 2.637092 2.915602 3.679471 2.447070 4.698878 16 17 18 19 20 16 C 0.000000 17 C 1.456251 0.000000 18 C 2.549555 1.509664 0.000000 19 H 3.481452 2.177164 1.090990 0.000000 20 H 2.855814 2.160393 1.097224 1.770320 0.000000 21 H 2.827886 2.156035 1.097128 1.764871 1.761999 22 C 2.422334 1.366586 2.532025 2.684264 3.244387 23 C 3.802800 2.515438 3.072457 2.665336 3.811424 24 C 4.865806 3.738203 4.428880 3.979506 5.136780 25 C 6.266581 5.046384 5.483849 4.812745 6.148915 26 C 7.024505 5.684160 5.803408 4.946171 6.491201 27 C 7.013139 5.619371 5.444762 4.493360 6.204633 28 O 8.082723 6.670467 6.312865 5.297562 7.020792 29 O 5.991566 4.641815 4.447764 3.582149 5.332551 30 H 6.471648 5.151151 4.739207 3.856924 5.618509 31 H 8.067550 6.726640 6.809121 5.914806 7.438705 32 C 7.205629 6.123920 6.722897 6.132150 7.288053 33 H 7.060028 6.042001 6.666325 6.144080 7.085486 34 H 8.226290 7.084263 7.558695 6.869814 8.114536 35 H 7.281953 6.344787 7.138430 6.661473 7.769188 36 H 4.873991 4.009022 4.994275 4.741923 5.677778 37 H 4.226182 2.791044 2.770593 2.021653 3.477954 38 H 2.568281 2.100071 3.496758 3.764900 4.132123 39 H 1.089047 2.160645 3.511593 4.329880 3.860002 40 H 2.095099 2.730850 2.611694 3.687705 2.459806 41 C 3.131612 4.361772 5.333927 6.274234 5.117536 42 H 2.607969 3.614927 4.502263 5.391761 4.203911 43 H 3.328155 4.498712 5.696734 6.562786 5.652368 44 H 4.173062 5.339343 6.219828 7.146890 5.868087 45 H 5.241434 6.634289 7.326825 8.385277 7.015663 46 H 4.957363 6.381777 7.371359 8.383043 7.290718 47 H 5.116284 6.526659 7.330354 8.362405 7.439103 48 H 6.272947 7.713296 8.392309 9.467784 8.296308 49 H 5.436973 6.726756 6.993741 8.078514 6.701235 50 H 5.826290 7.094606 7.399290 8.453435 7.342333 21 22 23 24 25 21 H 0.000000 22 C 3.259120 0.000000 23 C 3.846272 1.438201 0.000000 24 C 5.179874 2.453261 1.357445 0.000000 25 C 6.225947 3.845292 2.536970 1.461340 0.000000 26 C 6.437106 4.656985 3.237812 2.559001 1.361464 27 C 5.880118 4.842111 3.496512 3.309766 2.597369 28 O 6.666296 5.995360 4.666512 4.513235 3.662357 29 O 4.735006 4.021265 2.895330 3.113848 3.026286 30 H 4.840404 4.729736 3.733597 4.076651 3.969522 31 H 7.461115 5.687806 4.267536 3.487461 2.092970 32 C 7.544986 4.844148 3.729726 2.482033 1.518977 33 H 7.588965 4.817978 3.840295 2.762114 2.166958 34 H 8.361654 5.838764 4.627321 3.435431 2.180870 35 H 7.909547 4.996286 4.078898 2.731192 2.161338 36 H 5.732573 2.642950 2.094048 1.091263 2.152632 37 H 3.521808 2.175275 1.082936 2.104519 2.791328 38 H 4.140318 1.090729 2.147210 2.645827 4.104859 39 H 3.838251 2.578591 4.014090 4.835310 6.289008 40 H 2.342100 4.075172 5.204418 6.465896 7.738887 41 C 5.695748 4.951703 6.303533 7.074682 8.467126 42 H 5.001791 4.236061 5.514667 6.351312 7.699535 43 H 6.102520 4.811511 6.149946 6.744214 8.144364 44 H 6.614301 5.915390 7.214812 7.949254 9.301374 45 H 7.354894 7.471803 8.875666 9.746487 11.168710 46 H 7.440145 6.972545 8.394860 9.093799 10.538185 47 H 7.046772 7.278845 8.694274 9.511097 10.966769 48 H 8.140743 8.566431 9.998340 10.867113 12.324580 49 H 6.654727 7.858904 9.213116 10.300319 11.701105 50 H 6.866765 8.172733 9.515692 10.569639 11.977128 26 27 28 29 30 26 C 0.000000 27 C 1.468816 0.000000 28 O 2.358431 1.220054 0.000000 29 O 2.413712 1.362437 2.245471 0.000000 30 H 3.197695 1.861311 2.228858 0.975489 0.000000 31 H 1.085663 2.099460 2.487824 3.314561 3.953627 32 C 2.460048 3.899953 4.789537 4.513236 5.434472 33 H 3.183907 4.588187 5.486855 5.138760 6.075607 34 H 2.562364 4.005869 4.659498 4.891082 5.728544 35 H 3.200929 4.548249 5.486542 4.997704 5.925748 36 H 3.417878 4.287734 5.484175 4.069494 5.018315 37 H 3.051422 2.975125 4.026484 2.359513 3.082424 38 H 5.122242 5.502466 6.701260 4.752190 5.516800 39 H 7.202501 7.357847 8.493836 6.393593 6.966231 40 H 8.249237 7.947305 8.845586 6.841242 7.076214 41 C 9.472925 9.760262 10.880507 8.902745 9.485352 42 H 8.660614 8.944253 10.039939 8.140472 8.731529 43 H 9.239153 9.632235 10.797457 8.812327 9.458738 44 H 10.333470 10.678012 11.791064 9.873940 10.470408 45 H 12.102980 12.228416 13.303483 11.232909 11.682842 46 H 11.560901 11.780712 12.914805 10.796038 11.312251 47 H 11.818228 11.771218 12.831988 10.609940 10.954924 48 H 13.194592 13.169149 14.221554 12.032368 12.375780 49 H 12.405137 12.215912 13.166902 11.068450 11.307896 50 H 12.626679 12.331400 13.261077 11.092195 11.254736 31 32 33 34 35 31 H 0.000000 32 C 2.581135 0.000000 33 H 3.319406 1.097503 0.000000 34 H 2.208708 1.092994 1.777285 0.000000 35 H 3.387614 1.097653 1.760491 1.774617 0.000000 36 H 4.228287 2.589181 2.778607 3.648435 2.425984 37 H 4.060723 4.143417 4.278133 4.874972 4.696860 38 H 6.110193 4.847992 4.794698 5.909309 4.776638 39 H 8.226557 7.062897 6.905129 8.127003 6.988337 40 H 9.286114 8.837534 8.688774 9.785016 9.065212 41 C 10.425388 8.995440 8.561545 10.065100 8.944691 42 H 9.597031 8.268164 7.800380 9.314474 8.326491 43 H 10.174374 8.560546 8.154834 9.645594 8.389549 44 H 11.250087 9.735430 9.211133 10.792931 9.697912 45 H 13.096915 11.780454 11.386167 12.854145 11.698330 46 H 12.550668 11.058176 10.732990 12.149546 10.827301 47 H 12.873313 11.729271 11.609116 12.800661 11.490641 48 H 14.240160 13.047585 12.821972 14.127379 12.859369 49 H 13.453009 12.596140 12.347059 13.632663 12.615385 50 H 13.702986 12.948289 12.840131 13.978824 12.886143 36 37 38 39 40 36 H 0.000000 37 H 3.054499 0.000000 38 H 2.366061 3.103696 0.000000 39 H 4.599791 4.670696 2.243598 0.000000 40 H 6.702556 5.232911 4.542357 3.056024 0.000000 41 C 6.749294 6.881296 4.602218 2.753225 3.913412 42 H 6.139494 6.015756 4.047500 2.467220 3.439460 43 H 6.265969 6.872436 4.234857 2.603637 4.576107 44 H 7.602867 7.772342 5.565171 3.836333 4.730349 45 H 9.444241 9.357359 7.186105 5.040244 5.100632 46 H 8.634620 9.041388 6.465550 4.423270 5.433364 47 H 9.171496 9.236771 6.914466 4.796979 5.159843 48 H 10.543250 10.491533 8.246260 6.042050 5.994415 49 H 10.219103 9.470197 7.855338 5.648471 4.396528 50 H 10.472459 9.794979 8.133976 5.980201 4.888778 41 42 43 44 45 41 C 0.000000 42 H 1.091404 0.000000 43 H 1.099536 1.770061 0.000000 44 H 1.098747 1.777262 1.757440 0.000000 45 H 2.836314 3.711699 3.447338 2.527872 0.000000 46 H 2.632796 3.705733 2.647996 2.653592 1.747823 47 H 4.193340 5.027895 4.299659 4.625344 3.059736 48 H 4.681423 5.588289 5.003576 4.724702 2.422946 49 H 4.449862 4.961338 5.217184 4.581071 2.627638 50 H 5.419572 5.979336 5.956814 5.775093 3.819244 46 47 48 49 50 46 H 0.000000 47 H 2.434197 0.000000 48 H 2.575036 1.759506 0.000000 49 H 3.746010 3.062629 2.503581 0.000000 50 H 4.311904 2.542786 2.492012 1.760332 0.000000 Stoichiometry C20H28O2 Framework group C1[X(C20H28O2)] Deg. of freedom 144 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 -5.812083 -0.645880 -0.298359 2 6 0 -5.957686 0.721735 -0.961383 3 6 0 -5.225342 1.765772 -0.121222 4 6 0 -3.837079 1.336963 0.311028 5 6 0 -3.411237 0.049624 0.237505 6 6 0 -4.339656 -1.111098 -0.197099 7 6 0 -4.298168 -2.267897 0.831782 8 1 0 -3.332387 -2.783352 0.847365 9 1 0 -4.513332 -1.909415 1.845286 10 1 0 -5.056997 -3.015897 0.572186 11 6 0 -3.865204 -1.660785 -1.564800 12 1 0 -3.948859 -0.905946 -2.353944 13 1 0 -2.816801 -1.974715 -1.522363 14 1 0 -4.467095 -2.529194 -1.860592 15 6 0 -2.029851 -0.345806 0.561868 16 6 0 -0.903446 0.288391 0.155912 17 6 0 0.464576 -0.107025 0.460594 18 6 0 0.687869 -1.323671 1.326041 19 1 0 1.745374 -1.553839 1.463751 20 1 0 0.238565 -1.187415 2.317736 21 1 0 0.212857 -2.206698 0.880711 22 6 0 1.483312 0.646031 -0.051890 23 6 0 2.896064 0.443669 0.125885 24 6 0 3.828192 1.269314 -0.414584 25 6 0 5.278581 1.235161 -0.239317 26 6 0 6.116275 0.174287 -0.076838 27 6 0 5.924739 -1.279408 -0.163480 28 8 0 6.826769 -2.070543 0.057832 29 8 0 4.696903 -1.717388 -0.559493 30 1 0 4.792236 -2.686784 -0.612044 31 1 0 7.163273 0.393904 0.108171 32 6 0 5.903199 2.619770 -0.238232 33 1 0 5.501345 3.227931 0.582235 34 1 0 6.991125 2.581844 -0.140171 35 1 0 5.660947 3.148402 -1.169201 36 1 0 3.464205 2.139896 -0.962723 37 1 0 3.228032 -0.393305 0.727567 38 1 0 1.204726 1.503924 -0.665160 39 1 0 -1.005800 1.172177 -0.472156 40 1 0 -1.916018 -1.263584 1.133414 41 6 0 -3.022701 2.480794 0.869441 42 1 0 -2.173078 2.149779 1.469218 43 1 0 -2.636709 3.128260 0.068955 44 1 0 -3.663782 3.117144 1.494996 45 1 0 -5.817066 2.003305 0.778847 46 1 0 -5.146159 2.716185 -0.669108 47 1 0 -5.536719 0.699323 -1.974882 48 1 0 -7.015718 0.990818 -1.067439 49 1 0 -6.240127 -0.589215 0.712975 50 1 0 -6.387540 -1.409728 -0.837444 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6282103 0.0841247 0.0773647 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 386 symmetry adapted basis functions of A symmetry. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1679.8606173937 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 386 RedAO= T EigKep= 1.18D-03 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Initial guess from the checkpoint file: "/scratch/webmo-13362/379053/Gau-2543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 0.004286 0.000396 0.000413 Ang= 0.50 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -929.399422508 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000136456 0.000123389 0.000081473 2 6 -0.000087382 0.000246942 0.000021637 3 6 0.000191225 0.000003329 -0.000330920 4 6 -0.000382266 -0.000535942 -0.000278851 5 6 -0.000322367 -0.000522379 0.000322069 6 6 -0.000105464 0.000244428 -0.000250015 7 6 -0.000191400 0.000193132 0.000416286 8 1 -0.000137188 -0.000120239 -0.000111730 9 1 0.000083887 0.000055993 0.000107812 10 1 -0.000034976 -0.000055488 -0.000071933 11 6 0.000182714 -0.000446304 -0.000055830 12 1 0.000098792 0.000019426 0.000143695 13 1 0.000223080 0.000045010 -0.000006924 14 1 -0.000084224 -0.000040247 -0.000112938 15 6 0.000544456 0.001051788 0.000057732 16 6 -0.000063556 -0.000165890 -0.000215625 17 6 -0.000023647 -0.000637418 -0.000166815 18 6 -0.000411690 0.000117339 0.000093872 19 1 -0.000013939 -0.000351510 -0.000138019 20 1 0.000037916 -0.000008863 0.000107375 21 1 -0.000113817 -0.000053532 -0.000087745 22 6 0.000276365 0.000052925 -0.000125141 23 6 0.000238024 0.000340458 0.000530180 24 6 -0.000048170 -0.000037464 -0.000350448 25 6 0.000349973 -0.000000974 -0.000094592 26 6 0.000189026 -0.000484472 0.000253190 27 6 -0.000498157 0.000807725 0.000585908 28 8 -0.000072403 -0.000749583 0.000030023 29 8 0.000322205 0.000256617 -0.000433578 30 1 -0.000280777 -0.000119231 -0.000123353 31 1 0.000101264 0.000021826 -0.000035946 32 6 0.000033044 -0.000114578 -0.000364871 33 1 -0.000038368 -0.000041596 0.000086364 34 1 -0.000066979 0.000005715 -0.000022971 35 1 -0.000141738 0.000077264 0.000169513 36 1 -0.000096718 0.000082958 0.000097550 37 1 0.000093671 0.000173015 0.000192887 38 1 -0.000064048 0.000128684 -0.000033484 39 1 -0.000100867 0.000310752 -0.000202761 40 1 0.000080403 0.000208652 -0.000225952 41 6 -0.000075587 -0.000040702 0.000381105 42 1 -0.000039352 0.000024189 -0.000093344 43 1 0.000226615 -0.000169656 0.000140498 44 1 0.000069803 0.000024401 -0.000004499 45 1 0.000078292 -0.000001072 0.000134492 46 1 -0.000020123 0.000137066 0.000105366 47 1 -0.000087363 0.000037472 -0.000057270 48 1 -0.000014979 -0.000021356 -0.000045953 49 1 0.000055546 -0.000013684 -0.000098599 50 1 0.000004786 -0.000058315 0.000081077 ------------------------------------------------------------------- Cartesian Forces: Max 0.001051788 RMS 0.000241073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001177756 RMS 0.000224757 Search for a local minimum. Step number 11 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -2.24D-04 DEPred=-1.97D-04 R= 1.14D+00 TightC=F SS= 1.41D+00 RLast= 2.78D-01 DXNew= 3.3941D+00 8.3318D-01 Trust test= 1.14D+00 RLast= 2.78D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00196 0.00249 0.00275 0.00367 0.00408 Eigenvalues --- 0.00554 0.00661 0.00969 0.01187 0.01458 Eigenvalues --- 0.01718 0.01808 0.01923 0.02340 0.02460 Eigenvalues --- 0.02593 0.02671 0.02751 0.02752 0.02780 Eigenvalues --- 0.02789 0.02814 0.02817 0.02834 0.02859 Eigenvalues --- 0.02873 0.02900 0.02987 0.03127 0.03481 Eigenvalues --- 0.03730 0.04213 0.04700 0.04853 0.05216 Eigenvalues --- 0.05225 0.05384 0.05451 0.05569 0.05814 Eigenvalues --- 0.05863 0.06783 0.06814 0.06859 0.06883 Eigenvalues --- 0.07134 0.07180 0.07266 0.07806 0.07866 Eigenvalues --- 0.08378 0.09654 0.09905 0.12089 0.13781 Eigenvalues --- 0.15596 0.15708 0.15946 0.15969 0.15992 Eigenvalues --- 0.15997 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16011 0.16017 0.16035 0.16073 Eigenvalues --- 0.16183 0.16226 0.16645 0.19012 0.21610 Eigenvalues --- 0.21877 0.22092 0.22263 0.22780 0.23070 Eigenvalues --- 0.23381 0.24329 0.24760 0.25011 0.25266 Eigenvalues --- 0.25335 0.26317 0.27018 0.27802 0.28047 Eigenvalues --- 0.28633 0.29258 0.29561 0.29709 0.30519 Eigenvalues --- 0.30608 0.30909 0.31803 0.31886 0.31932 Eigenvalues --- 0.31998 0.32036 0.32071 0.32101 0.32111 Eigenvalues --- 0.32122 0.32126 0.32177 0.32206 0.32220 Eigenvalues --- 0.32237 0.32252 0.32285 0.32308 0.32396 Eigenvalues --- 0.32482 0.32673 0.32989 0.33157 0.33300 Eigenvalues --- 0.33937 0.34353 0.34387 0.34631 0.40994 Eigenvalues --- 0.42504 0.51580 0.53104 0.53525 0.54048 Eigenvalues --- 0.55053 0.55539 0.55863 0.56101 0.56695 Eigenvalues --- 0.57875 0.60579 0.95822 1.01541 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.63667661D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.83042 0.35451 -0.05087 -0.39716 0.26310 Iteration 1 RMS(Cart)= 0.01484007 RMS(Int)= 0.00005324 Iteration 2 RMS(Cart)= 0.00011306 RMS(Int)= 0.00001418 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001418 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88527 -0.00021 -0.00042 -0.00001 -0.00044 2.88482 R2 2.92433 -0.00017 -0.00019 -0.00066 -0.00086 2.92347 R3 2.07804 0.00009 0.00028 -0.00004 0.00024 2.07827 R4 2.07460 -0.00002 0.00025 -0.00021 0.00003 2.07463 R5 2.88591 -0.00003 -0.00020 0.00044 0.00024 2.88615 R6 2.07431 0.00003 0.00035 -0.00024 0.00011 2.07442 R7 2.07275 0.00001 0.00031 -0.00019 0.00012 2.07287 R8 2.86466 -0.00036 0.00013 -0.00044 -0.00030 2.86436 R9 2.08443 -0.00001 0.00018 -0.00010 0.00007 2.08450 R10 2.07847 0.00010 0.00002 0.00025 0.00028 2.07875 R11 2.56613 0.00035 0.00102 -0.00100 0.00004 2.56616 R12 2.85554 0.00029 0.00110 -0.00074 0.00036 2.85590 R13 2.92640 -0.00002 -0.00033 0.00002 -0.00030 2.92610 R14 2.78361 0.00096 -0.00069 0.00268 0.00199 2.78561 R15 2.92664 -0.00034 0.00021 -0.00109 -0.00088 2.92576 R16 2.92625 -0.00058 0.00004 -0.00109 -0.00105 2.92520 R17 2.06894 -0.00008 0.00032 -0.00050 -0.00018 2.06876 R18 2.07181 -0.00001 0.00036 -0.00031 0.00006 2.07187 R19 2.07243 0.00007 0.00013 0.00009 0.00022 2.07266 R20 2.06968 0.00013 0.00044 -0.00017 0.00027 2.06995 R21 2.06966 0.00011 0.00030 -0.00005 0.00025 2.06991 R22 2.07345 0.00013 0.00038 -0.00010 0.00028 2.07373 R23 2.56042 -0.00059 0.00000 -0.00082 -0.00082 2.55960 R24 2.05445 0.00024 0.00024 0.00031 0.00055 2.05501 R25 2.75192 -0.00060 -0.00068 -0.00035 -0.00103 2.75089 R26 2.05800 -0.00023 -0.00002 -0.00014 -0.00016 2.05784 R27 2.85285 0.00000 0.00014 0.00015 0.00029 2.85314 R28 2.58247 0.00062 0.00009 0.00089 0.00097 2.58345 R29 2.06167 -0.00027 0.00010 -0.00064 -0.00054 2.06113 R30 2.07345 -0.00003 0.00062 -0.00043 0.00020 2.07365 R31 2.07327 0.00014 0.00025 -0.00008 0.00016 2.07343 R32 2.71781 0.00010 -0.00045 0.00034 -0.00011 2.71770 R33 2.06118 -0.00006 0.00025 -0.00037 -0.00011 2.06106 R34 2.56520 -0.00041 0.00003 -0.00050 -0.00047 2.56473 R35 2.04645 -0.00013 -0.00009 -0.00018 -0.00027 2.04618 R36 2.76153 -0.00035 -0.00040 -0.00023 -0.00063 2.76090 R37 2.06219 0.00007 0.00016 -0.00004 0.00012 2.06231 R38 2.57279 -0.00037 0.00011 -0.00039 -0.00028 2.57251 R39 2.87045 -0.00025 -0.00014 -0.00056 -0.00070 2.86975 R40 2.77566 0.00035 -0.00047 0.00103 0.00055 2.77621 R41 2.05161 0.00009 0.00047 -0.00018 0.00029 2.05190 R42 2.30557 -0.00059 0.00009 -0.00029 -0.00021 2.30536 R43 2.57463 -0.00010 0.00000 -0.00020 -0.00020 2.57444 R44 1.84341 0.00020 0.00022 0.00003 0.00025 1.84366 R45 2.07398 0.00000 0.00047 -0.00032 0.00015 2.07413 R46 2.06546 -0.00003 0.00037 -0.00036 0.00001 2.06547 R47 2.07426 0.00021 0.00025 0.00024 0.00049 2.07476 R48 2.06245 0.00005 0.00031 -0.00045 -0.00014 2.06231 R49 2.07782 0.00006 0.00013 0.00010 0.00024 2.07806 R50 2.07633 0.00001 0.00012 0.00015 0.00027 2.07660 A1 1.96973 0.00001 -0.00049 -0.00082 -0.00130 1.96842 A2 1.89241 0.00012 0.00043 0.00042 0.00087 1.89328 A3 1.93907 -0.00014 -0.00072 0.00013 -0.00061 1.93846 A4 1.90253 -0.00005 0.00066 -0.00052 0.00013 1.90266 A5 1.89833 0.00006 0.00014 0.00052 0.00067 1.89900 A6 1.85816 0.00000 0.00003 0.00032 0.00035 1.85850 A7 1.90469 0.00003 -0.00037 0.00011 -0.00020 1.90449 A8 1.92420 -0.00009 0.00019 -0.00078 -0.00062 1.92357 A9 1.93234 -0.00001 -0.00034 0.00040 0.00006 1.93240 A10 1.91559 0.00009 0.00005 0.00088 0.00090 1.91649 A11 1.92629 -0.00003 0.00009 -0.00033 -0.00025 1.92604 A12 1.86050 0.00002 0.00040 -0.00028 0.00013 1.86063 A13 1.98521 -0.00003 0.00020 0.00040 0.00064 1.98585 A14 1.91653 0.00007 -0.00002 0.00062 0.00063 1.91715 A15 1.92967 -0.00001 -0.00065 0.00001 -0.00067 1.92900 A16 1.89602 0.00003 -0.00073 0.00115 0.00041 1.89642 A17 1.89710 -0.00005 0.00060 -0.00156 -0.00097 1.89613 A18 1.83280 -0.00001 0.00062 -0.00071 -0.00009 1.83271 A19 2.14113 0.00009 -0.00083 0.00123 0.00049 2.14162 A20 1.96579 -0.00044 -0.00085 -0.00027 -0.00111 1.96469 A21 2.17561 0.00035 0.00172 -0.00105 0.00067 2.17628 A22 2.13857 -0.00021 -0.00026 -0.00042 -0.00061 2.13796 A23 2.13727 0.00052 0.00096 -0.00030 0.00065 2.13792 A24 2.00735 -0.00031 -0.00075 0.00071 -0.00005 2.00730 A25 1.94280 0.00006 0.00043 -0.00164 -0.00120 1.94159 A26 1.86870 -0.00011 0.00038 0.00022 0.00060 1.86929 A27 1.91820 0.00003 -0.00068 0.00104 0.00036 1.91856 A28 1.93623 0.00014 -0.00026 0.00150 0.00123 1.93746 A29 1.90737 -0.00015 0.00032 -0.00131 -0.00099 1.90639 A30 1.88959 0.00004 -0.00023 0.00029 0.00007 1.88965 A31 1.96574 0.00025 -0.00069 0.00120 0.00051 1.96624 A32 1.94405 -0.00022 0.00056 -0.00164 -0.00109 1.94297 A33 1.91098 0.00006 0.00024 0.00014 0.00039 1.91137 A34 1.89010 -0.00002 0.00002 0.00000 0.00003 1.89013 A35 1.86776 -0.00013 -0.00014 0.00028 0.00014 1.86790 A36 1.88183 0.00005 0.00001 0.00005 0.00005 1.88189 A37 1.94802 -0.00004 -0.00011 0.00001 -0.00010 1.94792 A38 1.93995 -0.00024 -0.00005 -0.00121 -0.00125 1.93869 A39 1.92942 0.00000 0.00045 -0.00053 -0.00009 1.92933 A40 1.87401 0.00007 0.00001 -0.00012 -0.00011 1.87389 A41 1.88529 0.00010 -0.00046 0.00150 0.00105 1.88634 A42 1.88462 0.00013 0.00014 0.00045 0.00059 1.88521 A43 2.19938 0.00039 -0.00073 -0.00041 -0.00114 2.19824 A44 2.02704 0.00003 0.00087 0.00059 0.00147 2.02850 A45 2.05512 -0.00042 -0.00020 -0.00014 -0.00033 2.05479 A46 2.20334 -0.00050 -0.00021 -0.00058 -0.00077 2.20257 A47 2.06520 0.00046 -0.00059 0.00069 0.00012 2.06532 A48 2.01452 0.00004 0.00075 -0.00012 0.00064 2.01516 A49 2.06885 -0.00079 -0.00120 -0.00061 -0.00181 2.06704 A50 2.06259 -0.00039 0.00013 -0.00133 -0.00120 2.06139 A51 2.15174 0.00118 0.00107 0.00194 0.00301 2.15475 A52 1.96682 0.00035 0.00100 0.00036 0.00136 1.96818 A53 1.93637 -0.00027 0.00001 -0.00144 -0.00143 1.93494 A54 1.93040 0.00006 -0.00098 0.00166 0.00068 1.93108 A55 1.88498 -0.00012 -0.00015 -0.00062 -0.00077 1.88421 A56 1.87665 -0.00005 -0.00001 0.00049 0.00048 1.87712 A57 1.86452 0.00002 0.00009 -0.00048 -0.00038 1.86414 A58 2.22481 0.00112 0.00044 0.00270 0.00316 2.22797 A59 2.04190 -0.00049 -0.00026 -0.00139 -0.00163 2.04027 A60 2.01647 -0.00063 -0.00026 -0.00129 -0.00152 2.01494 A61 2.14091 0.00002 0.00028 0.00023 0.00051 2.14143 A62 2.06979 0.00024 0.00026 0.00056 0.00083 2.07062 A63 2.07237 -0.00025 -0.00054 -0.00081 -0.00135 2.07102 A64 2.23898 -0.00037 -0.00019 -0.00228 -0.00244 2.23654 A65 2.04450 0.00023 -0.00033 0.00149 0.00118 2.04568 A66 1.99318 0.00015 0.00045 0.00095 0.00142 1.99460 A67 2.26947 -0.00043 0.00037 -0.00253 -0.00215 2.26732 A68 1.96807 0.00015 -0.00009 0.00142 0.00134 1.96941 A69 2.04563 0.00028 -0.00030 0.00112 0.00082 2.04645 A70 2.32392 -0.00013 -0.00027 0.00012 -0.00015 2.32377 A71 2.04439 0.00006 -0.00057 0.00040 -0.00017 2.04422 A72 1.91348 0.00007 0.00087 -0.00057 0.00031 1.91379 A73 2.13490 0.00011 0.00009 -0.00012 -0.00005 2.13485 A74 2.04073 0.00035 0.00196 -0.00028 0.00166 2.04239 A75 2.10664 -0.00044 -0.00197 0.00089 -0.00110 2.10554 A76 1.82043 0.00048 0.00146 0.00007 0.00153 1.82196 A77 1.93380 0.00009 -0.00038 0.00054 0.00017 1.93396 A78 1.95815 -0.00008 -0.00012 -0.00028 -0.00040 1.95775 A79 1.92585 -0.00011 0.00030 -0.00042 -0.00013 1.92572 A80 1.89295 0.00006 -0.00039 0.00090 0.00050 1.89345 A81 1.86123 0.00001 0.00046 -0.00051 -0.00005 1.86118 A82 1.88860 0.00002 0.00017 -0.00024 -0.00007 1.88853 A83 1.97474 -0.00020 -0.00061 0.00032 -0.00029 1.97445 A84 1.94539 0.00038 0.00141 -0.00057 0.00083 1.94622 A85 1.91170 0.00003 -0.00009 -0.00014 -0.00023 1.91148 A86 1.88115 -0.00001 -0.00038 0.00135 0.00097 1.88212 A87 1.89335 -0.00001 -0.00003 -0.00044 -0.00047 1.89288 A88 1.85279 -0.00021 -0.00032 -0.00056 -0.00089 1.85191 D1 -1.07513 -0.00008 -0.00080 -0.00210 -0.00289 -1.07803 D2 1.03002 0.00000 -0.00087 -0.00144 -0.00230 1.02772 D3 3.08449 -0.00004 -0.00046 -0.00202 -0.00249 3.08200 D4 1.03433 -0.00005 0.00002 -0.00299 -0.00296 1.03136 D5 3.13948 0.00003 -0.00005 -0.00233 -0.00237 3.13711 D6 -1.08924 -0.00002 0.00036 -0.00292 -0.00256 -1.09180 D7 3.07052 -0.00005 -0.00009 -0.00228 -0.00237 3.06816 D8 -1.10751 0.00003 -0.00016 -0.00162 -0.00177 -1.10928 D9 0.94696 -0.00002 0.00025 -0.00221 -0.00196 0.94499 D10 0.74071 0.00004 0.00034 0.00843 0.00880 0.74951 D11 2.85960 0.00018 0.00052 0.00944 0.00998 2.86958 D12 -1.37494 0.00017 0.00011 0.01046 0.01059 -1.36436 D13 -1.36297 -0.00008 -0.00036 0.00880 0.00846 -1.35451 D14 0.75592 0.00005 -0.00017 0.00981 0.00963 0.76555 D15 2.80456 0.00005 -0.00058 0.01083 0.01024 2.81480 D16 2.90089 -0.00009 -0.00083 0.00842 0.00761 2.90850 D17 -1.26341 0.00004 -0.00065 0.00943 0.00879 -1.25462 D18 0.78523 0.00004 -0.00105 0.01045 0.00940 0.79463 D19 0.80966 0.00004 0.00135 -0.00623 -0.00489 0.80477 D20 -1.31911 -0.00003 0.00215 -0.00846 -0.00633 -1.32544 D21 2.94972 -0.00006 0.00178 -0.00798 -0.00620 2.94352 D22 -1.30076 0.00007 0.00133 -0.00588 -0.00455 -1.30531 D23 2.85366 0.00000 0.00213 -0.00811 -0.00599 2.84767 D24 0.83931 -0.00002 0.00177 -0.00762 -0.00587 0.83344 D25 2.93688 0.00002 0.00076 -0.00586 -0.00510 2.93178 D26 0.80811 -0.00005 0.00156 -0.00810 -0.00654 0.80157 D27 -1.20624 -0.00008 0.00119 -0.00761 -0.00642 -1.21266 D28 -0.25832 0.00002 -0.00091 0.00743 0.00649 -0.25183 D29 2.92047 -0.00002 -0.00503 0.01006 0.00499 2.92546 D30 1.88176 0.00012 -0.00131 0.00935 0.00804 1.88980 D31 -1.22263 0.00007 -0.00543 0.01198 0.00653 -1.21610 D32 -2.41619 0.00009 -0.00065 0.00831 0.00764 -2.40855 D33 0.76260 0.00004 -0.00477 0.01094 0.00614 0.76874 D34 -0.07995 -0.00002 0.00035 -0.00035 -0.00003 -0.07998 D35 3.05856 -0.00004 0.00231 -0.00439 -0.00207 3.05649 D36 3.01990 0.00001 0.00497 -0.00328 0.00163 3.02153 D37 -0.12477 -0.00001 0.00693 -0.00732 -0.00041 -0.12519 D38 2.81614 0.00001 0.01241 0.00763 0.02004 2.83618 D39 -1.34362 0.00014 0.01251 0.00921 0.02172 -1.32190 D40 0.70151 0.00013 0.01291 0.00808 0.02099 0.72250 D41 -0.28739 -0.00003 0.00824 0.01027 0.01851 -0.26888 D42 1.83603 0.00010 0.00835 0.01184 0.02019 1.85622 D43 -2.40202 0.00009 0.00874 0.01072 0.01946 -2.38257 D44 -0.16079 0.00000 -0.00004 -0.00750 -0.00756 -0.16835 D45 -2.23981 0.00002 -0.00063 -0.00769 -0.00833 -2.24814 D46 1.96118 -0.00002 -0.00039 -0.00814 -0.00854 1.95263 D47 2.98367 0.00002 -0.00194 -0.00374 -0.00566 2.97801 D48 0.90466 0.00004 -0.00252 -0.00393 -0.00644 0.89822 D49 -1.17754 0.00000 -0.00229 -0.00438 -0.00665 -1.18419 D50 -0.78592 -0.00017 -0.00635 -0.01001 -0.01638 -0.80231 D51 2.41909 -0.00010 -0.00543 -0.01080 -0.01627 2.40282 D52 2.35280 -0.00019 -0.00456 -0.01376 -0.01828 2.33452 D53 -0.72537 -0.00012 -0.00364 -0.01456 -0.01817 -0.74354 D54 2.96649 -0.00007 -0.00092 -0.00692 -0.00784 2.95865 D55 -1.18910 -0.00007 -0.00098 -0.00725 -0.00824 -1.19733 D56 0.89066 -0.00010 -0.00047 -0.00813 -0.00860 0.88206 D57 -1.19367 0.00001 -0.00031 -0.00789 -0.00820 -1.20187 D58 0.93393 0.00001 -0.00037 -0.00822 -0.00859 0.92533 D59 3.01368 -0.00002 0.00015 -0.00910 -0.00896 3.00473 D60 0.89917 -0.00007 -0.00021 -0.00842 -0.00863 0.89054 D61 3.02677 -0.00007 -0.00027 -0.00875 -0.00902 3.01774 D62 -1.17666 -0.00010 0.00024 -0.00963 -0.00939 -1.18605 D63 1.02680 0.00009 0.00296 0.00116 0.00413 1.03093 D64 3.11849 -0.00002 0.00286 0.00020 0.00307 3.12156 D65 -1.07204 -0.00001 0.00330 -0.00038 0.00293 -1.06911 D66 -1.10997 0.00009 0.00265 0.00339 0.00603 -1.10394 D67 0.98172 -0.00002 0.00256 0.00242 0.00497 0.98668 D68 3.07437 0.00000 0.00300 0.00184 0.00483 3.07921 D69 3.06238 -0.00001 0.00291 0.00217 0.00508 3.06747 D70 -1.12912 -0.00012 0.00282 0.00120 0.00402 -1.12510 D71 0.96354 -0.00011 0.00326 0.00062 0.00388 0.96743 D72 -3.12820 0.00000 0.00066 -0.00059 0.00008 -3.12812 D73 -0.00442 -0.00010 0.00029 -0.00070 -0.00040 -0.00482 D74 -0.05094 -0.00005 -0.00021 0.00024 0.00002 -0.05092 D75 3.07284 -0.00016 -0.00058 0.00014 -0.00045 3.07239 D76 -0.01696 0.00001 0.00031 0.00464 0.00495 -0.01201 D77 3.12618 -0.00005 -0.00015 0.00483 0.00468 3.13086 D78 -3.14119 0.00011 0.00068 0.00473 0.00542 -3.13578 D79 0.00195 0.00005 0.00022 0.00492 0.00514 0.00709 D80 3.10562 0.00010 -0.01007 0.00101 -0.00906 3.09656 D81 -1.06143 -0.00001 -0.00955 -0.00058 -0.01013 -1.07155 D82 1.00445 -0.00012 -0.01004 -0.00103 -0.01108 0.99337 D83 -0.03761 0.00016 -0.00959 0.00081 -0.00877 -0.04638 D84 2.07853 0.00005 -0.00907 -0.00078 -0.00984 2.06869 D85 -2.13878 -0.00005 -0.00956 -0.00123 -0.01079 -2.14957 D86 3.13549 0.00007 0.00219 0.00170 0.00389 3.13938 D87 -0.00212 -0.00004 0.00252 -0.00311 -0.00060 -0.00272 D88 -0.00447 0.00001 0.00170 0.00190 0.00360 -0.00087 D89 3.14110 -0.00010 0.00203 -0.00292 -0.00088 3.14021 D90 -3.12321 -0.00006 -0.00003 -0.00173 -0.00175 -3.12496 D91 0.00230 -0.00006 0.00083 -0.00301 -0.00218 0.00013 D92 0.01446 0.00004 -0.00034 0.00302 0.00268 0.01714 D93 3.13997 0.00004 0.00051 0.00175 0.00225 -3.14096 D94 3.06114 -0.00001 0.00305 -0.00016 0.00291 3.06405 D95 0.05005 -0.00003 0.00303 -0.00181 0.00121 0.05126 D96 -0.06435 -0.00002 0.00220 0.00111 0.00331 -0.06103 D97 -3.07544 -0.00004 0.00217 -0.00054 0.00162 -3.07382 D98 0.59583 0.00008 0.00198 0.00744 0.00941 0.60524 D99 -2.54015 0.00002 0.00197 0.00470 0.00669 -2.53347 D100 -2.67307 0.00011 0.00198 0.00909 0.01106 -2.66201 D101 0.47414 0.00005 0.00198 0.00636 0.00834 0.48247 D102 0.13853 0.00008 -0.00119 0.00292 0.00174 0.14027 D103 -3.06677 0.00006 -0.00033 0.00198 0.00165 -3.06512 D104 -3.00888 0.00014 -0.00120 0.00576 0.00456 -3.00431 D105 0.06900 0.00013 -0.00034 0.00482 0.00447 0.07347 D106 1.05646 -0.00005 0.00771 -0.01414 -0.00642 1.05004 D107 -3.10822 0.00004 0.00685 -0.01280 -0.00594 -3.11415 D108 -1.00085 -0.00006 0.00719 -0.01358 -0.00638 -1.00723 D109 -2.08031 -0.00010 0.00774 -0.01648 -0.00876 -2.08906 D110 0.03821 -0.00001 0.00687 -0.01514 -0.00827 0.02993 D111 2.14558 -0.00011 0.00721 -0.01593 -0.00872 2.13685 D112 -3.10748 0.00028 0.00262 0.00779 0.01041 -3.09706 D113 0.08004 -0.00022 -0.00060 -0.00432 -0.00491 0.07512 D114 0.09431 0.00029 0.00187 0.00865 0.01051 0.10482 D115 -3.00136 -0.00021 -0.00135 -0.00346 -0.00482 -3.00618 D116 3.07570 0.00028 -0.00165 0.00878 0.00713 3.08283 D117 -0.02076 -0.00023 -0.00486 -0.00309 -0.00795 -0.02872 Item Value Threshold Converged? Maximum Force 0.001178 0.000450 NO RMS Force 0.000225 0.000300 YES Maximum Displacement 0.062699 0.001800 NO RMS Displacement 0.014865 0.001200 NO Predicted change in Energy=-4.566627D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072176 -0.192891 0.051218 2 6 0 0.214748 -0.439303 1.530208 3 6 0 1.725370 -0.430178 1.755009 4 6 0 2.437079 0.724284 1.078110 5 6 0 1.850179 1.488372 0.121157 6 6 0 0.438326 1.183521 -0.436837 7 6 0 0.450191 1.142106 -1.984482 8 1 0 0.621412 2.126692 -2.431399 9 1 0 1.218720 0.455730 -2.359065 10 1 0 -0.522036 0.788709 -2.348983 11 6 0 -0.538440 2.297630 0.011302 12 1 0 -0.646134 2.325330 1.101013 13 1 0 -0.184064 3.283860 -0.307382 14 1 0 -1.532355 2.136817 -0.425154 15 6 0 2.507161 2.673454 -0.459246 16 6 0 3.145974 3.647167 0.232434 17 6 0 3.782817 4.827416 -0.333715 18 6 0 3.760167 5.007283 -1.832611 19 1 0 4.222764 5.941739 -2.152654 20 1 0 4.282655 4.182309 -2.333163 21 1 0 2.728857 5.003359 -2.207128 22 6 0 4.372132 5.714868 0.523083 23 6 0 5.055568 6.935697 0.190295 24 6 0 5.623367 7.736830 1.127189 25 6 0 6.416589 8.946071 0.919646 26 6 0 6.305129 9.910618 -0.034504 27 6 0 5.305252 10.182760 -1.075880 28 8 0 5.426155 11.098560 -1.872722 29 8 0 4.201412 9.384630 -1.097733 30 1 0 3.647966 9.755703 -1.810362 31 1 0 7.058727 10.692329 -0.038631 32 6 0 7.524037 9.107944 1.946062 33 1 0 8.219285 8.259559 1.906593 34 1 0 8.092823 10.029357 1.797304 35 1 0 7.104640 9.123748 2.960591 36 1 0 5.587763 7.395776 2.163244 37 1 0 5.133117 7.219562 -0.851746 38 1 0 4.324095 5.479713 1.587015 39 1 0 3.185906 3.568892 1.317843 40 1 0 2.415751 2.794471 -1.536080 41 6 0 3.863147 0.884527 1.552039 42 1 0 4.472484 1.491448 0.880210 43 1 0 3.907005 1.341112 2.551471 44 1 0 4.331523 -0.104899 1.648069 45 1 0 2.163503 -1.375677 1.393292 46 1 0 1.955081 -0.402856 2.830435 47 1 0 -0.257222 0.339622 2.143023 48 1 0 -0.213472 -1.395699 1.854490 49 1 0 0.416265 -0.984731 -0.535228 50 1 0 -1.146991 -0.266861 -0.159900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526583 0.000000 3 C 2.488047 1.527284 0.000000 4 C 2.862180 2.548938 1.515752 0.000000 5 C 2.554796 2.894130 2.523070 1.357955 0.000000 6 C 1.547036 2.559847 3.010763 2.549701 1.548425 7 C 2.489811 3.861261 4.252288 3.674475 2.552172 8 H 3.467696 4.737514 5.028152 4.192857 2.903940 9 H 2.810087 4.115276 4.238766 3.656596 2.759818 10 H 2.631896 4.135092 4.835211 4.528297 3.495501 11 C 2.534105 3.219499 3.950479 3.530894 2.524375 12 H 2.787998 2.927204 3.693855 3.474202 2.809305 13 H 3.496985 4.171059 4.657625 3.916811 2.746920 14 H 2.790447 3.675895 4.685653 4.473417 3.487187 15 C 3.889664 4.347683 3.891870 2.483473 1.474080 16 C 5.013519 5.193799 4.578329 3.124252 2.520291 17 C 6.341343 6.629002 6.019814 4.543122 3.884741 18 C 6.728854 7.317366 6.824764 5.344805 4.455109 19 H 7.806231 8.387215 7.880872 6.391271 5.534605 20 H 6.617567 7.268618 6.672923 5.196236 4.381544 21 H 6.320358 7.064772 6.799179 5.402630 4.306753 22 C 7.407843 7.494796 6.803277 5.381302 4.938123 23 C 8.782361 8.922978 8.233751 6.798997 6.320811 24 C 9.822290 9.811460 9.071304 7.702639 7.368329 25 C 11.241835 11.265917 10.517577 9.135612 8.781057 26 C 11.948148 12.110406 11.450267 10.029380 9.529168 27 C 11.740580 12.063712 11.552659 10.115773 9.432010 28 O 12.705513 13.109577 12.639939 11.192301 10.445998 29 O 10.550476 10.922876 10.516624 9.102129 8.328558 30 H 10.783295 11.264304 10.961770 9.559082 8.678223 31 H 13.013295 13.161099 12.464830 11.043942 10.576735 32 C 12.157237 12.031151 11.164086 9.844605 9.673718 33 H 11.984767 11.827277 10.849213 9.534184 9.465847 34 H 13.198877 13.104513 12.245330 10.912794 10.711138 35 H 12.114904 11.873018 11.030298 9.791878 9.693849 36 H 9.699661 9.521475 8.736721 7.457421 7.282655 37 H 9.102465 9.408628 8.770772 7.292572 6.676134 38 H 7.339230 7.205880 6.458204 5.141393 4.919329 39 H 5.135216 4.993847 4.279818 2.951273 2.746777 40 H 4.199241 4.970295 4.658997 3.334684 2.184537 41 C 4.347420 3.881214 2.517883 1.511276 2.542458 42 H 4.917129 4.720023 3.464759 2.184166 2.729955 43 H 4.943512 4.224408 2.920848 2.170703 3.187263 44 H 4.685108 4.132016 2.628550 2.145067 3.320698 45 H 2.863286 2.166377 1.103073 2.141032 3.149489 46 H 3.446433 2.172712 1.100025 2.138553 3.305743 47 H 2.166439 1.097735 2.161901 2.922544 3.138265 48 H 2.172211 1.096915 2.168233 3.481740 3.947273 49 H 1.099775 2.145722 2.695639 3.099561 2.933119 50 H 1.097847 2.177276 3.456009 3.919259 3.484661 6 7 8 9 10 6 C 0.000000 7 C 1.548244 0.000000 8 H 2.213903 1.094743 0.000000 9 H 2.198557 1.096385 1.775985 0.000000 10 H 2.175884 1.096802 1.761948 1.772345 0.000000 11 C 1.547947 2.509139 2.709476 3.478339 2.801438 12 H 2.201083 3.481699 3.758200 4.352612 3.778767 13 H 2.194436 2.793216 2.549368 3.765040 3.241626 14 H 2.189177 2.711355 2.943439 3.759585 2.557197 15 C 2.549604 2.983706 2.782874 3.191817 4.037252 16 C 3.721402 4.296196 3.972565 4.540424 5.318721 17 C 4.947143 5.235737 4.657110 5.457864 6.237325 18 C 5.253947 5.091032 4.302109 5.239536 6.033263 19 H 6.317169 6.107133 5.253763 6.258049 7.007524 20 H 5.231409 4.904304 4.199990 4.824495 5.882332 21 H 4.792872 4.489005 3.573071 4.794218 5.324631 22 C 6.076954 6.525309 5.972594 6.775641 7.514565 23 C 7.402685 7.713939 7.047096 7.950510 8.680038 24 C 8.501569 8.940617 8.316054 9.196156 9.905863 25 C 9.891251 10.243717 9.556020 10.481111 11.196920 26 C 10.523472 10.722384 9.931730 10.984992 11.626531 27 C 10.250933 10.301971 9.416795 10.628331 11.127725 28 O 11.191434 11.131204 10.192748 11.454644 11.912214 29 O 9.047418 9.099296 8.201996 9.498034 9.887691 30 H 9.255844 9.189675 8.230888 9.627658 9.903838 31 H 11.593347 11.775646 10.978821 12.011580 12.684139 32 C 10.894126 11.355310 10.749246 11.539149 12.344893 33 H 10.775216 11.231982 10.684471 11.318281 12.261085 34 H 11.909303 12.316451 11.668591 12.497320 13.296505 35 H 10.910062 11.508347 10.957400 11.750631 12.483214 36 H 8.477572 9.094320 8.575467 9.365044 10.066934 37 H 7.658133 7.755538 6.984849 7.958890 8.693581 38 H 6.136158 6.824775 6.410949 7.103190 7.809134 39 H 4.039565 4.927350 4.765857 5.203965 5.909641 40 H 2.777355 2.606684 2.113570 2.753161 3.648902 41 C 3.971703 4.921544 5.283900 4.740633 5.870007 42 H 4.254863 4.950489 5.118696 4.706654 5.988886 43 H 4.581108 5.706491 6.020071 5.667817 6.628424 44 H 4.600417 5.460328 5.948695 5.104994 6.350747 45 H 3.588190 4.547970 5.410443 4.280988 5.089333 46 H 3.936014 5.275891 5.988671 5.311338 5.863643 47 H 2.802077 4.263884 4.989083 4.739271 4.522159 48 H 3.511039 4.649581 5.610090 4.820064 4.747213 49 H 2.170595 2.573892 3.649452 2.458708 2.704663 50 H 2.166456 2.804510 3.743801 3.309842 2.509359 11 12 13 14 15 11 C 0.000000 12 H 1.095371 0.000000 13 H 1.095350 1.765181 0.000000 14 H 1.097370 1.774855 1.774110 0.000000 15 C 3.104569 3.535374 2.763757 4.075148 0.000000 16 C 3.930021 4.108743 3.393015 4.959873 1.354481 17 C 5.019176 5.285309 4.256690 5.958082 2.506513 18 C 5.405576 5.934181 4.566560 6.183146 2.983775 19 H 6.374269 6.882654 5.467128 7.112178 4.061110 20 H 5.682560 6.287678 4.986239 6.452819 2.990082 21 H 4.787236 5.431961 3.879539 5.436030 2.921078 22 C 6.004428 6.083253 5.230526 6.968828 3.700443 23 C 7.268881 7.388795 6.406040 8.173662 5.008292 24 C 8.294454 8.282008 7.457426 9.218149 6.153477 25 C 9.664331 9.682415 8.782645 10.552731 7.518690 26 C 10.236900 10.351138 9.278902 11.045847 8.184223 27 C 9.874512 10.094408 8.849746 10.578918 8.037364 28 O 10.797330 11.076343 9.746507 11.438057 9.027782 29 O 8.597775 8.841204 7.554896 9.266026 6.951117 30 H 8.744559 9.062330 7.669951 9.316756 7.299671 31 H 11.322121 11.431113 10.364153 12.130658 9.230169 32 C 10.729736 10.652214 9.920322 11.672083 8.506304 33 H 10.762643 10.698583 10.013768 11.748170 8.332473 34 H 11.724679 11.670742 10.882936 12.644190 9.507940 35 H 10.663530 10.476212 9.894905 11.613705 8.627768 36 H 8.255441 8.105505 7.505054 9.222392 6.218350 37 H 7.558891 7.820903 6.637658 8.393140 5.264674 38 H 6.021027 5.906733 5.360411 7.037171 3.919632 39 H 4.146554 4.034599 3.752239 5.229805 2.102510 40 H 3.371718 4.068107 2.916888 4.153818 1.087462 41 C 4.872854 4.755308 5.059068 5.881239 3.014005 42 H 5.149203 5.190796 5.128992 6.178881 2.655894 43 H 5.208586 4.878892 5.355759 6.251406 3.577585 44 H 5.671657 5.566179 5.974780 6.611248 3.935520 45 H 4.764827 4.655850 5.487682 5.413292 4.466035 46 H 4.632255 4.147314 5.292798 5.404721 4.537673 47 H 2.908112 2.275977 3.831236 3.383993 4.456499 48 H 4.140485 3.821122 5.154883 4.406234 5.414169 49 H 3.461798 3.842197 4.316616 3.681480 4.214254 50 H 2.641260 2.925784 3.681928 2.448782 4.699775 16 17 18 19 20 16 C 0.000000 17 C 1.455707 0.000000 18 C 2.547854 1.509819 0.000000 19 H 3.480400 2.178028 1.090703 0.000000 20 H 2.856696 2.159582 1.097328 1.769679 0.000000 21 H 2.822181 2.156726 1.097214 1.765017 1.761902 22 C 2.421430 1.367101 2.534654 2.689489 3.242667 23 C 3.802992 2.517802 3.080421 2.677859 3.813972 24 C 4.864504 3.739860 4.436480 3.992670 5.138693 25 C 6.264788 5.046879 5.490496 4.824719 6.150437 26 C 7.020137 5.682475 5.809709 4.957298 6.495210 27 C 7.006293 5.616789 5.453943 4.507492 6.215455 28 O 8.071813 6.663059 6.315124 5.302765 7.025250 29 O 5.983458 4.639735 4.460483 3.600946 5.347619 30 H 6.460589 5.146521 4.749797 3.872192 5.633726 31 H 8.063337 6.724274 6.813120 5.922828 7.439880 32 C 7.205834 6.125115 6.727593 6.141884 7.285617 33 H 7.058006 6.039936 6.666534 6.149956 7.077892 34 H 8.225112 7.083613 7.561046 6.876638 8.109630 35 H 7.287442 6.351805 7.148816 6.676501 7.772082 36 H 4.872620 4.011122 5.001186 4.754411 5.678675 37 H 4.229206 2.795358 2.782313 2.038121 3.484650 38 H 2.565362 2.099447 3.497863 3.769465 4.129501 39 H 1.088960 2.160516 3.510570 4.330107 3.861216 40 H 2.094746 2.728996 2.606131 3.681135 2.459017 41 C 3.144500 4.371373 5.335127 6.279290 5.113331 42 H 2.612732 3.616344 4.497543 5.391263 4.195538 43 H 3.357826 4.527035 5.716866 6.587433 5.663318 44 H 4.181811 5.343807 6.210957 7.142769 5.850876 45 H 5.248029 6.639511 7.327890 8.388020 7.019152 46 H 4.956867 6.380299 7.366949 8.380182 7.287255 47 H 5.115853 6.526595 7.330221 8.361030 7.443989 48 H 6.272754 7.712699 8.389439 9.464428 8.298540 49 H 5.430939 6.719772 6.983489 8.067310 6.699242 50 H 5.822636 7.091183 7.395590 8.447014 7.348417 21 22 23 24 25 21 H 0.000000 22 C 3.265066 0.000000 23 C 3.859424 1.438143 0.000000 24 C 5.193046 2.453337 1.357195 0.000000 25 C 6.238675 3.844183 2.534943 1.461007 0.000000 26 C 6.449125 4.653139 3.234516 2.557281 1.361314 27 C 5.894381 4.836265 3.494132 3.307157 2.597420 28 O 6.673734 5.986234 4.660773 4.509944 3.662170 29 O 4.753389 4.015388 2.895837 3.112472 3.028062 30 H 4.856640 4.722047 3.733149 4.075201 3.971615 31 H 7.470913 5.684051 4.263489 3.486312 2.092857 32 C 7.555817 4.844826 3.727561 2.482550 1.518609 33 H 7.594099 4.815614 3.835022 2.760345 2.166813 34 H 8.370679 5.837978 4.623648 3.435541 2.180264 35 H 7.926564 5.002850 4.081765 2.734790 2.161120 36 H 5.744315 2.644492 2.094619 1.091327 2.153347 37 H 3.539645 2.175628 1.082794 2.103353 2.786748 38 H 4.143335 1.090668 2.146106 2.644641 4.103603 39 H 3.833016 2.577593 4.012777 4.832108 6.285692 40 H 2.329705 4.073855 5.205647 6.465966 7.738183 41 C 5.690583 4.964878 6.316081 7.087519 8.479887 42 H 4.990533 4.239680 5.518679 6.355338 7.704058 43 H 6.119180 4.843598 6.180108 6.773455 8.172899 44 H 6.597377 5.927641 7.226295 7.964476 9.316553 45 H 7.346752 7.477375 8.882015 9.750859 11.173700 46 H 7.429868 6.970836 8.392718 9.089106 10.533689 47 H 7.042082 7.276564 8.691782 9.504311 10.959351 48 H 8.130312 8.565078 9.997224 10.862814 12.320059 49 H 6.633291 7.851976 9.207752 10.292869 11.693647 50 H 6.854820 8.167512 9.511635 10.561884 11.968762 26 27 28 29 30 26 C 0.000000 27 C 1.469108 0.000000 28 O 2.358569 1.219945 0.000000 29 O 2.415108 1.362333 2.244585 0.000000 30 H 3.199717 1.862375 2.229151 0.975622 0.000000 31 H 1.085817 2.100052 2.488816 3.316025 3.955957 32 C 2.460216 3.900047 4.790279 4.514541 5.436381 33 H 3.187138 4.591888 5.490422 5.141504 6.078747 34 H 2.562317 4.006154 4.660837 4.892851 5.731221 35 H 3.198277 4.544491 5.484351 4.996677 5.925365 36 H 3.416012 4.282407 5.479576 4.063432 5.012146 37 H 3.046847 2.976644 4.021802 2.369832 3.091380 38 H 5.117299 5.492935 6.689976 4.740391 5.503037 39 H 7.195546 7.346073 8.479052 6.378798 6.948078 40 H 8.247517 7.946560 8.839330 6.841851 7.074767 41 C 9.484235 9.769482 10.885700 8.909965 9.489458 42 H 8.664740 8.947553 10.039160 8.141748 8.730230 43 H 9.266861 9.658546 10.820772 8.837508 9.481457 44 H 10.345856 10.686626 11.794562 9.879651 10.471841 45 H 12.106698 12.229672 13.301066 11.231317 11.677956 46 H 11.554157 11.770226 12.901575 10.782921 11.295980 47 H 11.807203 11.755416 12.813342 10.592170 10.933541 48 H 13.186859 13.156903 14.205774 12.017583 12.357006 49 H 12.395082 12.202760 13.148909 11.052936 11.288346 50 H 12.614709 12.315236 13.240574 11.074123 11.232427 31 32 33 34 35 31 H 0.000000 32 C 2.581819 0.000000 33 H 3.324028 1.097582 0.000000 34 H 2.208968 1.092999 1.777673 0.000000 35 H 3.384949 1.097913 1.760729 1.774787 0.000000 36 H 4.228386 2.593809 2.781528 3.653079 2.433633 37 H 4.053300 4.136450 4.267840 4.865416 4.695396 38 H 6.106743 4.851042 4.796059 5.911581 4.785095 39 H 8.220834 7.063649 6.905352 8.126827 6.993678 40 H 9.283089 8.836280 8.683328 9.781828 9.070032 41 C 10.437191 9.010104 8.572791 10.078603 8.965270 42 H 9.601517 8.273998 7.803801 9.319002 8.337160 43 H 10.202316 8.589129 8.177807 9.673440 8.423876 44 H 11.263335 9.754867 9.227442 10.810772 9.725267 45 H 13.101542 11.787587 11.391828 12.860593 11.709364 46 H 12.545193 11.056705 10.729919 12.147852 10.830101 47 H 12.863174 11.724771 11.603123 12.795848 11.490270 48 H 14.233383 13.046224 12.819442 14.125498 12.862231 49 H 13.443312 12.591240 12.341252 13.626458 12.614930 50 H 13.691324 12.942518 12.833446 13.972004 12.884503 36 37 38 39 40 36 H 0.000000 37 H 3.054164 0.000000 38 H 2.366473 3.103088 0.000000 39 H 4.596592 4.671846 2.240349 0.000000 40 H 6.702138 5.237730 4.539386 3.055772 0.000000 41 C 6.763449 6.893742 4.618380 2.778367 3.908878 42 H 6.144194 6.020582 4.053129 2.482455 3.430230 43 H 6.295604 6.902276 4.269913 2.646664 4.587392 44 H 7.622576 7.780704 5.584950 3.862412 4.713314 45 H 9.447580 9.366800 7.190414 5.049729 5.102450 46 H 8.629031 9.042103 6.462425 4.424664 5.431535 47 H 9.162617 9.238938 6.907831 4.792101 5.167868 48 H 10.537537 10.494401 8.242107 6.040772 5.997191 49 H 10.210731 9.468859 7.846278 5.642718 4.391129 50 H 10.462786 9.796169 8.124506 5.972497 4.894768 41 42 43 44 45 41 C 0.000000 42 H 1.091329 0.000000 43 H 1.099663 1.770730 0.000000 44 H 1.098890 1.777020 1.757071 0.000000 45 H 2.832404 3.716861 3.429595 2.525886 0.000000 46 H 2.632939 3.705278 2.632347 2.671001 1.747913 47 H 4.198050 5.029067 4.302394 4.636718 3.060107 48 H 4.680783 5.589546 4.995422 4.729245 2.421387 49 H 4.442049 4.958613 5.207929 4.568384 2.631515 50 H 5.418294 5.979295 5.956507 5.771403 3.821158 46 47 48 49 50 46 H 0.000000 47 H 2.432713 0.000000 48 H 2.576980 1.759688 0.000000 49 H 3.746227 3.062764 2.505237 0.000000 50 H 4.310852 2.542236 2.490682 1.760675 0.000000 Stoichiometry C20H28O2 Framework group C1[X(C20H28O2)] Deg. of freedom 144 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 -5.804733 -0.652508 -0.303621 2 6 0 -5.952879 0.712193 -0.971526 3 6 0 -5.226509 1.761346 -0.132322 4 6 0 -3.840858 1.336643 0.311639 5 6 0 -3.409957 0.050766 0.241755 6 6 0 -4.331211 -1.112403 -0.200905 7 6 0 -4.287223 -2.274919 0.820703 8 1 0 -3.322091 -2.791531 0.830392 9 1 0 -4.498413 -1.921044 1.836691 10 1 0 -5.048023 -3.020710 0.560027 11 6 0 -3.850049 -1.651088 -1.570007 12 1 0 -3.930252 -0.890021 -2.353704 13 1 0 -2.801238 -1.963590 -1.523861 14 1 0 -4.449450 -2.518279 -1.874830 15 6 0 -2.028590 -0.340750 0.575605 16 6 0 -0.902043 0.286984 0.161525 17 6 0 0.464689 -0.104037 0.474937 18 6 0 0.683172 -1.311342 1.354843 19 1 0 1.739014 -1.547349 1.493148 20 1 0 0.238076 -1.158192 2.346086 21 1 0 0.199929 -2.196929 0.923459 22 6 0 1.483965 0.644981 -0.043728 23 6 0 2.897444 0.447838 0.133663 24 6 0 3.826997 1.269580 -0.416473 25 6 0 5.277312 1.235218 -0.243424 26 6 0 6.112874 0.172436 -0.083715 27 6 0 5.918302 -1.280917 -0.174200 28 8 0 6.815834 -2.074640 0.055377 29 8 0 4.688582 -1.717551 -0.565467 30 1 0 4.780201 -2.687591 -0.615147 31 1 0 7.160418 0.389769 0.101802 32 6 0 5.904056 2.618461 -0.245008 33 1 0 5.499693 3.230670 0.571311 34 1 0 6.991509 2.578680 -0.142493 35 1 0 5.666602 3.143870 -1.179339 36 1 0 3.461717 2.134822 -0.972279 37 1 0 3.233251 -0.381542 0.743423 38 1 0 1.203944 1.494640 -0.667609 39 1 0 -1.003449 1.160416 -0.480866 40 1 0 -1.915072 -1.249585 1.161869 41 6 0 -3.035148 2.484383 0.875095 42 1 0 -2.177955 2.157017 1.465901 43 1 0 -2.662811 3.144924 0.078661 44 1 0 -3.678879 3.107244 1.511659 45 1 0 -5.824400 2.004997 0.762066 46 1 0 -5.143484 2.708205 -0.686054 47 1 0 -5.529066 0.687022 -1.983836 48 1 0 -7.011516 0.977599 -1.081389 49 1 0 -6.233157 -0.594007 0.707584 50 1 0 -6.378092 -1.419165 -0.840991 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6265960 0.0842283 0.0774875 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 386 symmetry adapted basis functions of A symmetry. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1680.0725075732 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 386 RedAO= T EigKep= 1.19D-03 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Initial guess from the checkpoint file: "/scratch/webmo-13362/379053/Gau-2543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000354 0.000101 -0.000129 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -929.399461389 A.U. after 11 cycles NFock= 11 Conv=0.41D-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 ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000026803 0.000037300 0.000074427 2 6 -0.000019645 0.000026274 0.000021254 3 6 0.000152390 -0.000054574 -0.000132122 4 6 -0.000322510 -0.000161565 -0.000162756 5 6 -0.000074148 -0.000374345 0.000273704 6 6 -0.000130254 0.000235545 -0.000122413 7 6 -0.000057760 -0.000019997 0.000260781 8 1 -0.000035954 -0.000013696 -0.000046607 9 1 0.000017190 0.000003760 -0.000006423 10 1 0.000035852 0.000005350 -0.000029376 11 6 0.000054646 -0.000204468 -0.000026944 12 1 -0.000013199 0.000042310 -0.000024793 13 1 0.000111144 -0.000004057 0.000036940 14 1 -0.000021960 0.000031115 -0.000036653 15 6 0.000304288 0.000540436 0.000002414 16 6 -0.000130662 -0.000422668 -0.000041215 17 6 0.000255707 0.000106677 -0.000004252 18 6 -0.000201916 0.000021246 0.000197823 19 1 0.000140917 -0.000015978 -0.000038582 20 1 0.000010660 0.000022853 0.000052669 21 1 -0.000011483 0.000029229 0.000019005 22 6 -0.000206833 -0.000187617 -0.000325782 23 6 0.000234444 0.000135826 0.000268468 24 6 -0.000228655 -0.000125748 -0.000171186 25 6 0.000159956 0.000267909 -0.000039378 26 6 -0.000065024 -0.000067020 0.000509921 27 6 0.000234780 -0.000533240 -0.001037937 28 8 -0.000213645 0.000021874 0.000507274 29 8 0.000025534 0.000371775 0.000285090 30 1 -0.000021026 -0.000072833 -0.000031007 31 1 -0.000035189 0.000028337 -0.000035730 32 6 0.000208311 -0.000274447 -0.000297787 33 1 -0.000037824 0.000038591 0.000116357 34 1 -0.000049073 -0.000003496 0.000015197 35 1 -0.000118315 0.000066438 0.000024368 36 1 -0.000051256 0.000070418 0.000064912 37 1 -0.000026702 0.000119037 -0.000116743 38 1 0.000010276 0.000055288 0.000018116 39 1 0.000027057 0.000144783 -0.000061761 40 1 -0.000023826 -0.000021336 -0.000089815 41 6 -0.000047728 0.000089138 0.000172945 42 1 -0.000013060 0.000030113 -0.000056727 43 1 0.000082452 -0.000107146 -0.000005463 44 1 0.000041567 0.000020005 -0.000015081 45 1 0.000016178 0.000052434 0.000101929 46 1 -0.000002301 0.000069108 0.000043126 47 1 -0.000000557 -0.000074112 -0.000034164 48 1 -0.000006388 0.000028014 -0.000022535 49 1 0.000010676 0.000036804 -0.000072934 50 1 0.000006068 -0.000009643 0.000019444 ------------------------------------------------------------------- Cartesian Forces: Max 0.001037937 RMS 0.000175023 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000416795 RMS 0.000095287 Search for a local minimum. Step number 12 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -3.89D-05 DEPred=-4.57D-05 R= 8.51D-01 TightC=F SS= 1.41D+00 RLast= 9.05D-02 DXNew= 3.3941D+00 2.7137D-01 Trust test= 8.51D-01 RLast= 9.05D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00197 0.00252 0.00274 0.00318 0.00405 Eigenvalues --- 0.00518 0.00660 0.00981 0.01169 0.01450 Eigenvalues --- 0.01770 0.01868 0.01919 0.02365 0.02465 Eigenvalues --- 0.02593 0.02671 0.02750 0.02752 0.02777 Eigenvalues --- 0.02787 0.02814 0.02818 0.02834 0.02859 Eigenvalues --- 0.02868 0.02909 0.02992 0.03360 0.03463 Eigenvalues --- 0.04202 0.04657 0.04839 0.04855 0.05218 Eigenvalues --- 0.05228 0.05378 0.05455 0.05570 0.05834 Eigenvalues --- 0.05902 0.06762 0.06817 0.06863 0.06868 Eigenvalues --- 0.07137 0.07194 0.07266 0.07802 0.07863 Eigenvalues --- 0.08371 0.09657 0.09899 0.12085 0.13769 Eigenvalues --- 0.15588 0.15762 0.15956 0.15969 0.15988 Eigenvalues --- 0.15993 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16005 0.16012 0.16032 0.16065 0.16083 Eigenvalues --- 0.16169 0.16210 0.16566 0.19009 0.21549 Eigenvalues --- 0.21842 0.22071 0.22322 0.22730 0.23017 Eigenvalues --- 0.23368 0.24321 0.24763 0.25018 0.25277 Eigenvalues --- 0.25329 0.26983 0.27064 0.27791 0.27967 Eigenvalues --- 0.28628 0.29237 0.29621 0.29654 0.30395 Eigenvalues --- 0.30713 0.30943 0.31801 0.31868 0.31926 Eigenvalues --- 0.31995 0.32021 0.32075 0.32102 0.32106 Eigenvalues --- 0.32122 0.32131 0.32175 0.32205 0.32220 Eigenvalues --- 0.32241 0.32254 0.32285 0.32305 0.32391 Eigenvalues --- 0.32483 0.32821 0.33018 0.33158 0.33298 Eigenvalues --- 0.33928 0.34369 0.34381 0.34799 0.40617 Eigenvalues --- 0.42444 0.51623 0.53105 0.53566 0.53765 Eigenvalues --- 0.55080 0.55573 0.55885 0.56288 0.56691 Eigenvalues --- 0.57584 0.60919 0.96054 1.01547 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-6.10667711D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.01996 0.01608 -0.06054 0.04029 -0.01579 Iteration 1 RMS(Cart)= 0.01069036 RMS(Int)= 0.00003827 Iteration 2 RMS(Cart)= 0.00005540 RMS(Int)= 0.00000255 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000255 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88482 0.00000 0.00001 -0.00004 -0.00003 2.88480 R2 2.92347 -0.00002 -0.00008 -0.00031 -0.00038 2.92309 R3 2.07827 0.00002 -0.00004 0.00021 0.00017 2.07844 R4 2.07463 -0.00001 -0.00004 0.00007 0.00002 2.07466 R5 2.88615 0.00005 0.00003 0.00030 0.00033 2.88648 R6 2.07442 -0.00007 -0.00004 -0.00010 -0.00014 2.07428 R7 2.07287 -0.00003 -0.00005 0.00007 0.00001 2.07288 R8 2.86436 -0.00015 0.00000 -0.00038 -0.00039 2.86397 R9 2.08450 -0.00007 -0.00003 -0.00009 -0.00013 2.08438 R10 2.07875 0.00004 -0.00004 0.00028 0.00024 2.07898 R11 2.56616 -0.00010 -0.00003 -0.00016 -0.00019 2.56597 R12 2.85590 0.00009 -0.00005 0.00045 0.00040 2.85630 R13 2.92610 -0.00004 0.00014 -0.00080 -0.00066 2.92544 R14 2.78561 0.00042 0.00024 0.00140 0.00164 2.78725 R15 2.92576 -0.00018 -0.00005 -0.00076 -0.00081 2.92495 R16 2.92520 -0.00020 0.00000 -0.00082 -0.00082 2.92437 R17 2.06876 0.00000 -0.00009 0.00015 0.00006 2.06882 R18 2.07187 0.00001 -0.00004 0.00015 0.00011 2.07198 R19 2.07266 -0.00002 -0.00003 0.00004 0.00001 2.07267 R20 2.06995 -0.00002 -0.00005 0.00010 0.00005 2.07000 R21 2.06991 0.00002 -0.00004 0.00020 0.00016 2.07007 R22 2.07373 0.00003 -0.00004 0.00024 0.00020 2.07393 R23 2.55960 -0.00024 0.00001 -0.00065 -0.00064 2.55896 R24 2.05501 0.00009 -0.00005 0.00059 0.00054 2.05554 R25 2.75089 0.00007 0.00002 -0.00015 -0.00013 2.75076 R26 2.05784 -0.00007 0.00002 -0.00022 -0.00020 2.05764 R27 2.85314 -0.00022 0.00002 -0.00052 -0.00050 2.85264 R28 2.58345 -0.00028 0.00007 -0.00016 -0.00009 2.58335 R29 2.06113 0.00006 -0.00006 0.00010 0.00004 2.06117 R30 2.07365 -0.00004 -0.00001 0.00008 0.00006 2.07371 R31 2.07343 0.00000 -0.00007 0.00013 0.00006 2.07350 R32 2.71770 0.00003 0.00005 0.00000 0.00005 2.71775 R33 2.06106 0.00001 -0.00004 0.00004 0.00000 2.06107 R34 2.56473 -0.00026 0.00004 -0.00056 -0.00052 2.56421 R35 2.04618 0.00014 0.00001 0.00028 0.00028 2.04647 R36 2.76090 -0.00009 0.00004 -0.00029 -0.00024 2.76066 R37 2.06231 0.00004 -0.00003 0.00019 0.00016 2.06247 R38 2.57251 -0.00031 0.00003 -0.00056 -0.00053 2.57198 R39 2.86975 -0.00011 -0.00004 -0.00055 -0.00059 2.86916 R40 2.77621 0.00014 0.00008 0.00052 0.00060 2.77681 R41 2.05190 0.00000 -0.00005 0.00020 0.00016 2.05205 R42 2.30536 -0.00034 0.00007 -0.00039 -0.00031 2.30505 R43 2.57444 -0.00018 0.00000 -0.00034 -0.00034 2.57410 R44 1.84366 0.00001 0.00002 0.00007 0.00009 1.84375 R45 2.07413 -0.00006 -0.00003 -0.00003 -0.00006 2.07407 R46 2.06547 -0.00003 -0.00004 0.00000 -0.00004 2.06543 R47 2.07476 0.00007 -0.00006 0.00048 0.00041 2.07517 R48 2.06231 0.00004 -0.00010 0.00015 0.00005 2.06236 R49 2.07806 -0.00005 -0.00003 0.00002 -0.00002 2.07805 R50 2.07660 0.00000 -0.00001 0.00017 0.00016 2.07676 A1 1.96842 0.00001 0.00000 -0.00011 -0.00011 1.96831 A2 1.89328 0.00005 0.00001 0.00072 0.00073 1.89401 A3 1.93846 -0.00002 0.00002 -0.00045 -0.00043 1.93804 A4 1.90266 -0.00006 -0.00004 -0.00056 -0.00061 1.90206 A5 1.89900 0.00002 0.00001 0.00034 0.00035 1.89935 A6 1.85850 0.00000 0.00001 0.00005 0.00006 1.85856 A7 1.90449 0.00002 0.00006 0.00064 0.00069 1.90518 A8 1.92357 -0.00004 -0.00001 -0.00059 -0.00060 1.92297 A9 1.93240 0.00001 -0.00002 -0.00002 -0.00003 1.93237 A10 1.91649 0.00002 0.00002 0.00019 0.00021 1.91670 A11 1.92604 0.00000 -0.00004 0.00000 -0.00004 1.92600 A12 1.86063 -0.00001 -0.00001 -0.00025 -0.00025 1.86037 A13 1.98585 -0.00007 0.00000 0.00047 0.00047 1.98632 A14 1.91715 0.00006 0.00004 0.00065 0.00069 1.91784 A15 1.92900 0.00001 0.00000 -0.00056 -0.00056 1.92844 A16 1.89642 0.00001 -0.00005 0.00051 0.00045 1.89688 A17 1.89613 0.00001 0.00003 -0.00097 -0.00094 1.89519 A18 1.83271 -0.00002 -0.00002 -0.00014 -0.00017 1.83254 A19 2.14162 0.00011 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-0.00027 -0.00041 -0.00429 -0.00470 0.10012 D115 -3.00618 0.00026 0.00080 0.00676 0.00756 -2.99861 D116 3.08283 -0.00021 -0.00068 -0.00404 -0.00472 3.07811 D117 -0.02872 0.00031 0.00052 0.00681 0.00732 -0.02139 Item Value Threshold Converged? Maximum Force 0.000417 0.000450 YES RMS Force 0.000095 0.000300 YES Maximum Displacement 0.050707 0.001800 NO RMS Displacement 0.010699 0.001200 NO Predicted change in Energy=-1.516233D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072394 -0.189144 0.046670 2 6 0 0.211016 -0.441609 1.525302 3 6 0 1.721090 -0.432766 1.754926 4 6 0 2.435860 0.720406 1.079512 5 6 0 1.851806 1.487832 0.123637 6 6 0 0.438946 1.189250 -0.434225 7 6 0 0.449444 1.156891 -1.981666 8 1 0 0.621063 2.143884 -2.423162 9 1 0 1.217471 0.472228 -2.360555 10 1 0 -0.523075 0.806047 -2.347867 11 6 0 -0.534183 2.302973 0.021218 12 1 0 -0.644091 2.322496 1.110911 13 1 0 -0.173719 3.290004 -0.288318 14 1 0 -1.527757 2.150546 -0.419267 15 6 0 2.513757 2.670251 -0.458754 16 6 0 3.148351 3.646727 0.232254 17 6 0 3.789138 4.823935 -0.335596 18 6 0 3.773318 4.997409 -1.835064 19 1 0 4.240437 5.928753 -2.157668 20 1 0 4.296458 4.168747 -2.328873 21 1 0 2.743764 4.993997 -2.214480 22 6 0 4.374417 5.714407 0.520755 23 6 0 5.059038 6.934858 0.188898 24 6 0 5.620955 7.738781 1.126550 25 6 0 6.414291 8.947458 0.917073 26 6 0 6.300200 9.909247 -0.039147 27 6 0 5.296816 10.177184 -1.078685 28 8 0 5.412070 11.093839 -1.875126 29 8 0 4.189887 9.383424 -1.089618 30 1 0 3.632213 9.753065 -1.799755 31 1 0 7.052901 10.691904 -0.047306 32 6 0 7.521553 9.112152 1.942775 33 1 0 8.211372 8.258958 1.914122 34 1 0 8.095954 10.028660 1.785690 35 1 0 7.099820 9.141598 2.956267 36 1 0 5.580110 7.401794 2.163830 37 1 0 5.142586 7.216731 -0.853375 38 1 0 4.320058 5.483210 1.585252 39 1 0 3.180814 3.574532 1.318228 40 1 0 2.429329 2.786075 -1.537016 41 6 0 3.862733 0.874965 1.553586 42 1 0 4.469634 1.493489 0.890143 43 1 0 3.908866 1.314279 2.560618 44 1 0 4.332868 -0.115275 1.631987 45 1 0 2.160516 -1.379069 1.397109 46 1 0 1.946813 -0.403109 2.831263 47 1 0 -0.263393 0.334515 2.139651 48 1 0 -0.217804 -1.399431 1.844566 49 1 0 0.417699 -0.977972 -0.542616 50 1 0 -1.146768 -0.262645 -0.166911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526569 0.000000 3 C 2.488790 1.527458 0.000000 4 C 2.861011 2.549302 1.515548 0.000000 5 C 2.553570 2.894754 2.523270 1.357852 0.000000 6 C 1.546835 2.559570 3.011181 2.549291 1.548075 7 C 2.489633 3.861460 4.255140 3.675211 2.551164 8 H 3.467560 4.737434 5.030468 4.193865 2.903673 9 H 2.809964 4.116787 4.243799 3.657885 2.757724 10 H 2.631981 4.134849 4.837752 4.528748 3.494742 11 C 2.534668 3.217192 3.946679 3.527841 2.523468 12 H 2.787074 2.922876 3.687860 3.471856 2.810850 13 H 3.496705 4.166794 4.650179 3.909437 2.742313 14 H 2.794517 3.677492 4.685683 4.472348 3.486457 15 C 3.888415 4.350031 3.893253 2.484799 1.474948 16 C 5.012140 5.197538 4.582343 3.128713 2.520646 17 C 6.339442 6.632636 6.023289 4.546740 3.885065 18 C 6.725382 7.318810 6.825429 5.345681 4.454868 19 H 7.803094 8.389399 7.881905 6.392395 5.534590 20 H 6.612207 7.266421 6.669622 5.193262 4.379318 21 H 6.317316 7.067290 6.800868 5.404514 4.307617 22 C 7.406133 7.499304 6.808162 5.386118 4.938138 23 C 8.780844 8.927573 8.238703 6.803945 6.321446 24 C 9.819998 9.815560 9.076232 7.707440 7.367949 25 C 11.238869 11.269656 10.522202 9.139950 8.780195 26 C 11.941307 12.110569 11.451820 10.030918 9.525489 27 C 11.728409 12.058394 11.549294 10.113038 9.424357 28 O 12.691664 13.102687 12.635792 11.189094 10.437715 29 O 10.540030 10.917897 10.513989 9.101078 8.323399 30 H 10.769444 11.255753 10.956245 9.555646 8.670834 31 H 13.006762 13.162051 12.467339 11.046156 10.573341 32 C 12.156371 12.037133 11.170771 9.850426 9.673962 33 H 11.978254 11.826104 10.848740 9.533251 9.460341 34 H 13.196576 13.109789 12.250766 10.916911 10.709694 35 H 12.123083 11.888697 11.047280 9.807712 9.702864 36 H 9.698222 9.526482 8.742973 7.463444 7.282690 37 H 9.102366 9.414279 8.776370 7.298264 6.678627 38 H 7.337334 7.210499 6.463915 5.146871 4.918499 39 H 5.134733 4.999197 4.287183 2.959388 2.747295 40 H 4.197452 4.971584 4.658264 3.333654 2.185574 41 C 4.346073 3.881908 2.517407 1.511490 2.542477 42 H 4.916576 4.720578 3.465949 2.183977 2.727744 43 H 4.942737 4.222454 2.913361 2.171660 3.193822 44 H 4.682416 4.136126 2.633875 2.145280 3.316736 45 H 2.868013 2.166984 1.103004 2.141139 3.152167 46 H 3.446293 2.172557 1.100150 2.137775 3.303925 47 H 2.165933 1.097659 2.162153 2.925538 3.141420 48 H 2.172181 1.096923 2.168361 3.481516 3.947300 49 H 1.099864 2.146320 2.697180 3.096573 2.929291 50 H 1.097860 2.176968 3.456444 3.918569 3.484255 6 7 8 9 10 6 C 0.000000 7 C 1.547815 0.000000 8 H 2.213676 1.094773 0.000000 9 H 2.197947 1.096443 1.775967 0.000000 10 H 2.175857 1.096808 1.761968 1.772314 0.000000 11 C 1.547510 2.508500 2.708301 3.477466 2.802406 12 H 2.201059 3.481162 3.757950 4.352009 3.778546 13 H 2.193129 2.793909 2.550064 3.764232 3.245587 14 H 2.189117 2.708831 2.938208 3.757876 2.556670 15 C 2.549277 2.978407 2.778174 3.182532 4.033157 16 C 3.718100 4.287753 3.961938 4.530828 5.310919 17 C 4.944134 5.225927 4.645138 5.445300 6.227989 18 C 5.251902 5.081261 4.292456 5.223578 6.024075 19 H 6.315416 6.096989 5.243623 6.241246 6.997810 20 H 5.229483 4.898096 4.197319 4.810968 5.876735 21 H 4.791408 4.476771 3.559852 4.774652 5.313092 22 C 6.072642 6.514482 5.958435 6.763779 7.503761 23 C 7.399023 7.703545 7.033627 7.938699 8.669342 24 C 8.496211 8.928986 8.300737 9.184409 9.893608 25 C 9.885371 10.231081 9.539773 10.468013 11.183446 26 C 10.514216 10.705534 9.911457 10.967242 11.608425 27 C 10.237050 10.279984 9.391708 10.605207 11.104061 28 O 11.176271 11.107742 10.166404 11.430176 11.886467 29 O 9.035684 9.080886 8.180817 9.479449 9.867451 30 H 9.241242 9.168278 8.207027 9.606218 9.880080 31 H 11.584237 11.758565 10.958187 11.993546 12.665629 32 C 10.889713 11.344697 10.734753 11.528590 12.333574 33 H 10.765970 11.218914 10.668596 11.305780 12.247489 34 H 11.903486 12.303267 11.651529 12.483200 13.282716 35 H 10.913410 11.505052 10.948997 11.748557 12.478934 36 H 8.472140 9.083373 8.560271 9.355296 10.055255 37 H 7.657052 7.747275 6.974394 7.947731 8.685050 38 H 6.130205 6.813339 6.395392 7.092629 7.797514 39 H 4.034663 4.918808 4.753638 5.197350 5.901149 40 H 2.779861 2.602287 2.113644 2.738741 3.646187 41 C 3.971459 4.922197 5.285177 4.741319 5.870383 42 H 4.253583 4.952021 5.119815 4.710263 5.990362 43 H 4.585310 5.711805 6.027931 5.671913 6.632769 44 H 4.597135 5.455078 5.943528 5.098161 6.345727 45 H 3.593585 4.557958 5.419925 4.293795 5.099141 46 H 3.933533 5.276362 5.987801 5.315367 5.863940 47 H 2.801551 4.262592 4.987518 4.739597 4.519689 48 H 3.510766 4.649737 5.610016 4.821428 4.746980 49 H 2.170035 2.574784 3.650178 2.459190 2.706789 50 H 2.166551 2.802911 3.742630 3.307830 2.507522 11 12 13 14 15 11 C 0.000000 12 H 1.095395 0.000000 13 H 1.095434 1.764982 0.000000 14 H 1.097474 1.775353 1.774522 0.000000 15 C 3.107283 3.543556 2.763272 4.074984 0.000000 16 C 3.925719 4.111964 3.381479 4.952679 1.354144 17 C 5.017337 5.291796 4.249638 5.951755 2.506017 18 C 5.409283 5.945371 4.570204 6.181465 2.982681 19 H 6.378936 6.895456 5.471951 7.111185 4.060242 20 H 5.686751 6.296807 4.991847 6.453000 2.986780 21 H 4.794256 5.447266 3.889139 5.436349 2.921518 22 C 5.998482 6.085949 5.217076 6.958478 3.699781 23 C 7.264062 7.392542 6.394876 8.163662 5.008470 24 C 8.285861 8.281738 7.441217 9.204455 6.152874 25 C 9.655725 9.682379 8.767077 10.538498 7.517339 26 C 10.225842 10.349135 9.262186 11.028093 8.180237 27 C 9.859692 10.088847 8.830894 10.556351 8.030178 28 O 10.781158 11.069325 9.727222 11.413291 9.020152 29 O 8.583914 8.835518 7.537434 9.244206 6.947955 30 H 8.728039 9.053845 7.651191 9.291358 7.294894 31 H 11.311176 11.429442 10.347476 12.112838 9.226052 32 C 10.721576 10.652191 9.904161 11.659040 8.505495 33 H 10.749026 10.691396 9.992547 11.730645 8.326283 34 H 11.716607 11.671705 10.867313 12.631007 9.504979 35 H 10.661112 10.482063 9.882958 11.606211 8.635547 36 H 8.244594 8.102382 7.485078 9.207050 6.218357 37 H 7.558812 7.829278 6.633368 8.387381 5.266587 38 H 6.010305 5.904057 5.339893 7.022940 3.918344 39 H 4.135251 4.029948 3.730260 5.217017 2.102464 40 H 3.382882 4.083177 2.930709 4.160744 1.087746 41 C 4.870342 4.754238 5.051531 5.880190 3.015344 42 H 5.142809 5.185189 5.116343 6.173733 2.651367 43 H 5.212174 4.883398 5.356065 6.255872 3.591880 44 H 5.668394 5.566361 5.965972 6.609728 3.929315 45 H 4.765702 4.652883 5.485395 5.418557 4.468333 46 H 4.623264 4.135374 5.278969 5.399975 4.537750 47 H 2.904464 2.270529 3.825962 3.382993 4.463175 48 H 4.139142 3.817422 5.151887 4.409450 5.415628 49 H 3.462455 3.841177 4.316255 3.686141 4.208328 50 H 2.644437 2.927194 3.685495 2.456079 4.699627 16 17 18 19 20 16 C 0.000000 17 C 1.455638 0.000000 18 C 2.547299 1.509553 0.000000 19 H 3.480233 2.178128 1.090722 0.000000 20 H 2.854825 2.158656 1.097362 1.769201 0.000000 21 H 2.822293 2.156834 1.097247 1.765511 1.762096 22 C 2.421110 1.367051 2.534816 2.690324 3.242765 23 C 3.803210 2.518677 3.082727 2.681180 3.817338 24 C 4.863994 3.740287 4.438472 3.996012 5.141924 25 C 6.263632 5.046191 5.491073 4.826205 6.152841 26 C 7.016193 5.679235 5.808322 4.957327 6.497012 27 C 6.998666 5.610931 5.451900 4.508803 6.218118 28 O 8.063805 6.657007 6.312968 5.303835 7.029037 29 O 5.978447 4.638759 4.468371 3.616356 5.360966 30 H 6.453723 5.144386 4.757880 3.888881 5.648521 31 H 8.059664 6.720738 6.810214 5.920404 7.440101 32 C 7.205668 6.124598 6.726994 6.141123 7.285978 33 H 7.052342 6.034630 6.662613 6.146353 7.075265 34 H 8.223199 7.080796 7.557018 6.871996 8.105824 35 H 7.295749 6.359181 7.155192 6.682124 7.779511 36 H 4.872880 4.012488 5.003670 4.758142 5.681965 37 H 4.230897 2.797389 2.786395 2.043022 3.490448 38 H 2.564405 2.099090 3.497641 3.770186 4.129013 39 H 1.088855 2.160139 3.509828 4.329782 3.859935 40 H 2.094763 2.728620 2.604830 3.679911 2.454585 41 C 3.152606 4.378217 5.337180 6.281468 5.109853 42 H 2.610564 3.613500 4.493225 5.386395 4.189160 43 H 3.382303 4.551931 5.736362 6.607990 5.674975 44 H 4.185092 5.344420 6.202667 7.134445 5.834602 45 H 5.252745 6.643188 7.328544 8.388491 7.015943 46 H 4.959809 6.383192 7.367247 8.381087 7.283522 47 H 5.123369 6.534887 7.337301 8.369404 7.447233 48 H 6.276485 7.716151 8.389774 9.465521 8.294623 49 H 5.426300 6.713538 6.973936 8.057578 6.687615 50 H 5.821561 7.089776 7.393115 8.445028 7.344387 21 22 23 24 25 21 H 0.000000 22 C 3.264894 0.000000 23 C 3.860526 1.438170 0.000000 24 C 5.193703 2.453351 1.356920 0.000000 25 C 6.237728 3.843276 2.533280 1.460877 0.000000 26 C 6.445153 4.649603 3.231018 2.555611 1.361033 27 C 5.888424 4.829637 3.489410 3.303624 2.596926 28 O 6.666565 5.979569 4.656388 4.506673 3.661663 29 O 4.756433 4.011114 2.895773 3.108730 3.027350 30 H 4.859020 4.716608 3.732675 4.071326 3.971160 31 H 7.465351 5.680884 4.259892 3.485591 2.093070 32 C 7.554419 4.844716 3.725678 2.482871 1.518295 33 H 7.589471 4.810242 3.829732 2.757012 2.167404 34 H 8.366310 5.836323 4.619980 3.435642 2.179790 35 H 7.931863 5.010506 4.085685 2.739125 2.160082 36 H 5.745602 2.645876 2.095209 1.091411 2.153912 37 H 3.542245 2.176073 1.082943 2.102730 2.783368 38 H 4.142704 1.090670 2.145502 2.643925 4.102839 39 H 3.832221 2.576765 4.011845 4.830320 6.283680 40 H 2.330825 4.073441 5.206395 6.466093 7.737255 41 C 5.693578 4.974813 6.325806 7.098286 8.490037 42 H 4.987070 4.238121 5.517938 6.354927 7.703510 43 H 6.139980 4.872259 6.207968 6.801619 8.200233 44 H 6.589781 5.934792 7.232856 7.975013 9.326122 45 H 7.348450 7.482431 8.887215 9.756179 11.178649 46 H 7.431245 6.975365 8.397249 9.093719 10.538291 47 H 7.050689 7.285146 8.700473 9.511839 10.966720 48 H 8.131584 8.570162 10.002334 10.868007 12.324896 49 H 6.623452 7.846931 9.202718 10.287943 11.687770 50 H 6.852813 8.165875 9.510135 10.559258 11.965393 26 27 28 29 30 26 C 0.000000 27 C 1.469424 0.000000 28 O 2.358570 1.219778 0.000000 29 O 2.415243 1.362155 2.244164 0.000000 30 H 3.200357 1.862987 2.229629 0.975669 0.000000 31 H 1.085899 2.100598 2.488937 3.315929 3.956463 32 C 2.460707 3.900380 4.790968 4.513202 5.435464 33 H 3.192381 4.596860 5.498277 5.143852 6.082264 34 H 2.563011 4.007727 4.662555 4.892963 5.732046 35 H 3.193929 4.539174 5.477418 4.989527 5.917596 36 H 3.414521 4.277492 5.474723 4.055181 5.003277 37 H 3.041822 2.973017 4.018527 2.378656 3.099976 38 H 5.113652 5.484888 6.681756 4.731124 5.492091 39 H 7.190386 7.336052 8.468529 6.368608 6.935405 40 H 8.244200 7.941098 8.833459 6.842861 7.074950 41 C 9.491906 9.773265 10.889531 8.915572 9.493086 42 H 8.662536 8.942431 10.035019 8.139335 8.726822 43 H 9.292510 9.681013 10.843212 8.860829 9.502763 44 H 10.351528 10.686985 11.794437 9.881946 10.471481 45 H 12.108918 12.227547 13.298630 11.230913 11.675198 46 H 11.555774 11.766597 12.897205 10.778724 11.288701 47 H 11.811156 11.753796 12.809854 10.589741 10.927202 48 H 13.187834 13.151975 14.199063 12.012791 12.348356 49 H 12.385025 12.187315 13.131943 11.040251 11.272473 50 H 12.607182 12.302078 13.225206 11.062455 11.216919 31 32 33 34 35 31 H 0.000000 32 C 2.583733 0.000000 33 H 3.332939 1.097548 0.000000 34 H 2.210820 1.092977 1.778107 0.000000 35 H 3.380400 1.098131 1.760872 1.774659 0.000000 36 H 4.228836 2.596804 2.778601 3.656896 2.442211 37 H 4.046712 4.131654 4.261775 4.857365 4.695663 38 H 6.104438 4.852485 4.791164 5.912587 4.794847 39 H 8.216734 7.063803 6.899670 8.126062 7.002428 40 H 9.278943 8.835097 8.677259 9.777835 9.077211 41 C 10.445684 9.021623 8.576945 10.087822 8.987962 42 H 9.600152 8.274435 7.798763 9.316724 8.347474 43 H 10.228689 8.616267 8.195003 9.699106 8.462012 44 H 11.270036 9.767790 9.233102 10.820530 9.751894 45 H 13.104585 11.794244 11.391739 12.865330 11.726557 46 H 12.548211 11.063784 10.729270 12.154298 10.847605 47 H 12.868039 11.734183 11.604710 12.805484 11.508626 48 H 14.235263 13.053761 12.819529 14.132350 12.880093 49 H 13.433438 12.587793 12.332792 13.620667 12.621356 50 H 13.683969 12.941305 12.826659 13.969664 12.891867 36 37 38 39 40 36 H 0.000000 37 H 3.054374 0.000000 38 H 2.367160 3.102991 0.000000 39 H 4.595606 4.672261 2.238801 0.000000 40 H 6.702876 5.240214 4.538497 3.055947 0.000000 41 C 6.776524 6.902860 4.630990 2.794292 3.906252 42 H 6.145201 6.020649 4.052583 2.484966 3.424138 43 H 6.325214 6.929383 4.301210 2.679988 4.598458 44 H 7.638376 7.784021 5.598695 3.878189 4.699348 45 H 9.454366 9.372577 7.196520 5.058201 5.101938 46 H 8.634977 9.047181 6.467889 4.430989 5.430062 47 H 9.170253 9.249200 6.915522 4.799480 5.174821 48 H 10.544160 10.500044 8.248042 6.047144 5.996739 49 H 10.207635 9.464369 7.842392 5.641174 4.382184 50 H 10.460729 9.796339 8.122260 5.971392 4.894931 41 42 43 44 45 41 C 0.000000 42 H 1.091355 0.000000 43 H 1.099654 1.771176 0.000000 44 H 1.098976 1.776840 1.756632 0.000000 45 H 2.828904 3.720300 3.415349 2.524174 0.000000 46 H 2.633759 3.705355 2.621512 2.685958 1.747846 47 H 4.202437 5.030511 4.306379 4.646035 3.059915 48 H 4.680634 5.590348 4.990628 4.733166 2.420133 49 H 4.437984 4.957731 5.203146 4.560887 2.638338 50 H 5.417505 5.978741 5.956974 5.769242 3.825008 46 47 48 49 50 46 H 0.000000 47 H 2.430520 0.000000 48 H 2.579108 1.759467 0.000000 49 H 3.748562 3.062853 2.506019 0.000000 50 H 4.310338 2.541097 2.490240 1.760796 0.000000 Stoichiometry C20H28O2 Framework group C1[X(C20H28O2)] Deg. of freedom 144 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 -5.800141 -0.660478 -0.301817 2 6 0 -5.955908 0.702380 -0.971718 3 6 0 -5.230995 1.756785 -0.137535 4 6 0 -3.844902 1.336880 0.308908 5 6 0 -3.409039 0.052673 0.241105 6 6 0 -4.324591 -1.113993 -0.202957 7 6 0 -4.272866 -2.277933 0.816012 8 1 0 -3.305415 -2.790305 0.822529 9 1 0 -4.482947 -1.926513 1.833143 10 1 0 -5.031040 -3.026765 0.556375 11 6 0 -3.841852 -1.646925 -1.573262 12 1 0 -3.930574 -0.886247 -2.356453 13 1 0 -2.789683 -1.948467 -1.528674 14 1 0 -4.433033 -2.520179 -1.877207 15 6 0 -2.027345 -0.335381 0.581413 16 6 0 -0.900667 0.288527 0.163034 17 6 0 0.465558 -0.099349 0.482195 18 6 0 0.682301 -1.299703 1.371533 19 1 0 1.737835 -1.533332 1.516238 20 1 0 0.233727 -1.138574 2.359977 21 1 0 0.201146 -2.189135 0.945678 22 6 0 1.485217 0.645813 -0.041118 23 6 0 2.898972 0.451258 0.137148 24 6 0 3.827724 1.268945 -0.419665 25 6 0 5.277686 1.234429 -0.244786 26 6 0 6.110230 0.170039 -0.082443 27 6 0 5.911017 -1.283042 -0.172314 28 8 0 6.806955 -2.079113 0.054458 29 8 0 4.683403 -1.715724 -0.573832 30 1 0 4.772155 -2.685964 -0.625662 31 1 0 7.158214 0.384405 0.104515 32 6 0 5.906077 2.616574 -0.249387 33 1 0 5.493900 3.236353 0.557208 34 1 0 6.992358 2.575874 -0.135651 35 1 0 5.679334 3.134300 -1.190896 36 1 0 3.463023 2.129780 -0.982812 37 1 0 3.236305 -0.373020 0.753215 38 1 0 1.205210 1.489892 -0.672536 39 1 0 -1.000766 1.155184 -0.488496 40 1 0 -1.914522 -1.238718 1.176766 41 6 0 -3.044505 2.488185 0.873232 42 1 0 -2.178657 2.164014 1.453124 43 1 0 -2.686787 3.159540 0.079154 44 1 0 -3.687691 3.099588 1.521497 45 1 0 -5.829429 2.005567 0.754991 46 1 0 -5.148332 2.700464 -0.696970 47 1 0 -5.535624 0.676261 -1.985392 48 1 0 -7.015969 0.963240 -1.078780 49 1 0 -6.225186 -0.602547 0.710942 50 1 0 -6.372249 -1.430108 -0.836288 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6260109 0.0842902 0.0775596 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 386 symmetry adapted basis functions of A symmetry. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1680.2708665350 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 386 RedAO= T EigKep= 1.20D-03 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Initial guess from the checkpoint file: "/scratch/webmo-13362/379053/Gau-2543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000615 0.000016 -0.000147 Ang= 0.07 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -929.399474932 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046322 -0.000017471 0.000002557 2 6 0.000009664 -0.000026290 -0.000015518 3 6 0.000027987 0.000007146 0.000066634 4 6 -0.000064049 0.000062851 -0.000066042 5 6 0.000190972 -0.000195363 0.000049304 6 6 -0.000076163 0.000076193 -0.000016983 7 6 -0.000068627 -0.000093459 0.000010378 8 1 -0.000067586 -0.000037876 -0.000009562 9 1 -0.000010881 0.000006752 -0.000038933 10 1 0.000028852 0.000003270 -0.000004813 11 6 -0.000011657 -0.000005830 -0.000038305 12 1 -0.000046618 0.000005660 -0.000061782 13 1 -0.000003652 -0.000019758 0.000020897 14 1 0.000027011 0.000031786 0.000039071 15 6 0.000114076 0.000214426 0.000059441 16 6 -0.000110268 -0.000330525 0.000028458 17 6 0.000270481 0.000339745 0.000066858 18 6 0.000009969 -0.000035261 0.000083766 19 1 0.000100992 0.000045296 0.000009355 20 1 -0.000038577 0.000025305 -0.000013236 21 1 0.000024607 0.000054284 0.000031607 22 6 -0.000357404 -0.000172541 -0.000208562 23 6 0.000186364 0.000026160 0.000059145 24 6 -0.000214893 -0.000168040 -0.000021561 25 6 0.000133379 0.000220771 -0.000125225 26 6 0.000186926 -0.000211015 0.000142731 27 6 -0.000563236 0.000418273 0.000031309 28 8 0.000182286 -0.000142897 -0.000049384 29 8 0.000170440 -0.000131747 0.000045047 30 1 0.000085711 -0.000002691 0.000037342 31 1 -0.000043545 -0.000028983 -0.000070932 32 6 0.000074536 -0.000163692 -0.000053493 33 1 -0.000058929 0.000070565 0.000037698 34 1 -0.000011171 -0.000000825 0.000015040 35 1 -0.000025650 0.000039029 -0.000017388 36 1 -0.000011493 0.000034877 0.000004727 37 1 -0.000051039 0.000029125 -0.000129991 38 1 0.000045872 0.000016278 0.000027539 39 1 0.000071512 0.000001661 0.000058064 40 1 0.000022780 -0.000107398 0.000133107 41 6 0.000002652 0.000135776 -0.000076796 42 1 -0.000002434 -0.000037043 0.000021111 43 1 -0.000063821 -0.000013455 -0.000061133 44 1 0.000014486 -0.000008722 -0.000013986 45 1 0.000002917 0.000069501 0.000021915 46 1 -0.000022301 -0.000012675 -0.000001763 47 1 0.000013533 -0.000056690 0.000016200 48 1 0.000003110 0.000032835 -0.000022740 49 1 -0.000024153 0.000046262 -0.000005710 50 1 -0.000006650 0.000006417 0.000004538 ------------------------------------------------------------------- Cartesian Forces: Max 0.000563236 RMS 0.000110160 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000387812 RMS 0.000081184 Search for a local minimum. Step number 13 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 10 11 12 13 DE= -1.35D-05 DEPred=-1.52D-05 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 6.64D-02 DXNew= 3.3941D+00 1.9919D-01 Trust test= 8.93D-01 RLast= 6.64D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00232 0.00235 0.00258 0.00278 0.00403 Eigenvalues --- 0.00487 0.00657 0.00975 0.01111 0.01453 Eigenvalues --- 0.01768 0.01844 0.01938 0.02365 0.02498 Eigenvalues --- 0.02593 0.02671 0.02745 0.02752 0.02781 Eigenvalues --- 0.02791 0.02810 0.02820 0.02827 0.02837 Eigenvalues --- 0.02868 0.02910 0.02987 0.03393 0.03412 Eigenvalues --- 0.04230 0.04720 0.04854 0.05215 0.05225 Eigenvalues --- 0.05362 0.05456 0.05568 0.05689 0.05834 Eigenvalues --- 0.06105 0.06763 0.06824 0.06849 0.06875 Eigenvalues --- 0.07140 0.07199 0.07265 0.07811 0.07871 Eigenvalues --- 0.08367 0.09660 0.09899 0.12126 0.13613 Eigenvalues --- 0.15531 0.15702 0.15893 0.15963 0.15973 Eigenvalues --- 0.15992 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16004 Eigenvalues --- 0.16011 0.16018 0.16031 0.16037 0.16078 Eigenvalues --- 0.16173 0.16198 0.16752 0.19001 0.21587 Eigenvalues --- 0.21794 0.22030 0.22316 0.22890 0.23028 Eigenvalues --- 0.23378 0.24334 0.24738 0.25020 0.25283 Eigenvalues --- 0.25363 0.26972 0.27497 0.27812 0.28587 Eigenvalues --- 0.28621 0.29183 0.29554 0.29606 0.30378 Eigenvalues --- 0.30669 0.31063 0.31796 0.31842 0.31929 Eigenvalues --- 0.31999 0.32032 0.32075 0.32101 0.32112 Eigenvalues --- 0.32121 0.32131 0.32180 0.32207 0.32219 Eigenvalues --- 0.32242 0.32259 0.32284 0.32329 0.32398 Eigenvalues --- 0.32476 0.32860 0.33127 0.33213 0.33309 Eigenvalues --- 0.33928 0.34356 0.34436 0.35248 0.41489 Eigenvalues --- 0.42670 0.51664 0.53103 0.53553 0.53846 Eigenvalues --- 0.55075 0.55578 0.55864 0.56528 0.57140 Eigenvalues --- 0.58662 0.62819 0.95490 1.01365 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-3.21459436D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.88641 0.23113 -0.12260 -0.05728 0.06233 Iteration 1 RMS(Cart)= 0.00422554 RMS(Int)= 0.00001357 Iteration 2 RMS(Cart)= 0.00001445 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88480 0.00003 -0.00012 0.00013 0.00001 2.88481 R2 2.92309 0.00001 -0.00004 0.00005 0.00001 2.92310 R3 2.07844 -0.00004 0.00000 -0.00004 -0.00004 2.07840 R4 2.07466 0.00000 -0.00002 0.00003 0.00001 2.07466 R5 2.88648 0.00002 -0.00005 0.00014 0.00010 2.88657 R6 2.07428 -0.00004 0.00001 -0.00015 -0.00013 2.07414 R7 2.07288 -0.00004 -0.00001 -0.00008 -0.00009 2.07279 R8 2.86397 -0.00001 -0.00009 -0.00017 -0.00027 2.86370 R9 2.08438 -0.00006 0.00000 -0.00020 -0.00020 2.08418 R10 2.07898 -0.00001 0.00003 0.00003 0.00006 2.07904 R11 2.56597 -0.00026 0.00007 -0.00030 -0.00023 2.56574 R12 2.85630 -0.00008 -0.00002 -0.00002 -0.00004 2.85626 R13 2.92544 0.00027 0.00028 0.00032 0.00060 2.92604 R14 2.78725 0.00004 0.00000 0.00069 0.00069 2.78794 R15 2.92495 0.00005 -0.00006 -0.00005 -0.00010 2.92484 R16 2.92437 0.00001 -0.00018 -0.00006 -0.00024 2.92413 R17 2.06882 -0.00004 -0.00009 0.00001 -0.00009 2.06873 R18 2.07198 0.00000 -0.00004 0.00008 0.00004 2.07201 R19 2.07267 -0.00003 0.00004 -0.00009 -0.00005 2.07261 R20 2.07000 -0.00006 0.00002 -0.00013 -0.00012 2.06988 R21 2.07007 -0.00003 0.00002 -0.00001 0.00000 2.07007 R22 2.07393 -0.00004 0.00000 -0.00005 -0.00004 2.07388 R23 2.55896 -0.00002 -0.00001 -0.00012 -0.00013 2.55883 R24 2.05554 -0.00014 -0.00007 -0.00011 -0.00018 2.05536 R25 2.75076 0.00029 -0.00005 0.00047 0.00042 2.75118 R26 2.05764 0.00006 -0.00009 0.00002 -0.00007 2.05757 R27 2.85264 -0.00010 0.00005 -0.00044 -0.00039 2.85226 R28 2.58335 -0.00039 0.00013 -0.00067 -0.00053 2.58282 R29 2.06117 0.00008 -0.00009 0.00029 0.00020 2.06136 R30 2.07371 -0.00003 -0.00009 0.00000 -0.00009 2.07362 R31 2.07350 -0.00003 0.00005 -0.00008 -0.00003 2.07346 R32 2.71775 0.00003 0.00005 0.00006 0.00011 2.71786 R33 2.06107 0.00002 -0.00003 0.00009 0.00005 2.06112 R34 2.56421 -0.00009 -0.00002 -0.00021 -0.00024 2.56397 R35 2.04647 0.00013 -0.00010 0.00040 0.00031 2.04677 R36 2.76066 0.00012 0.00000 0.00021 0.00020 2.76086 R37 2.06247 -0.00001 0.00000 0.00003 0.00003 2.06250 R38 2.57198 -0.00017 -0.00001 -0.00032 -0.00033 2.57165 R39 2.86916 -0.00003 0.00001 -0.00031 -0.00030 2.86887 R40 2.77681 0.00007 0.00005 0.00040 0.00045 2.77726 R41 2.05205 -0.00005 -0.00001 -0.00003 -0.00004 2.05202 R42 2.30505 -0.00006 -0.00008 -0.00011 -0.00019 2.30486 R43 2.57410 -0.00013 0.00003 -0.00028 -0.00026 2.57384 R44 1.84375 -0.00008 0.00002 -0.00006 -0.00005 1.84370 R45 2.07407 -0.00009 -0.00003 -0.00024 -0.00027 2.07380 R46 2.06543 -0.00001 -0.00003 -0.00001 -0.00004 2.06538 R47 2.07517 0.00000 0.00003 0.00013 0.00016 2.07532 R48 2.06236 -0.00003 0.00003 -0.00013 -0.00010 2.06226 R49 2.07805 -0.00006 0.00003 -0.00018 -0.00015 2.07790 R50 2.07676 0.00001 -0.00004 0.00011 0.00007 2.07683 A1 1.96831 0.00002 -0.00005 0.00071 0.00066 1.96897 A2 1.89401 0.00001 0.00002 0.00018 0.00020 1.89421 A3 1.93804 0.00000 -0.00001 -0.00019 -0.00020 1.93783 A4 1.90206 -0.00004 0.00001 -0.00066 -0.00065 1.90141 A5 1.89935 0.00001 0.00003 0.00002 0.00004 1.89940 A6 1.85856 0.00000 0.00001 -0.00012 -0.00011 1.85846 A7 1.90518 0.00003 -0.00017 0.00079 0.00063 1.90581 A8 1.92297 0.00001 -0.00001 0.00001 0.00000 1.92297 A9 1.93237 -0.00002 0.00001 -0.00027 -0.00026 1.93211 A10 1.91670 -0.00003 0.00012 -0.00023 -0.00011 1.91659 A11 1.92600 0.00001 0.00002 -0.00003 -0.00002 1.92598 A12 1.86037 0.00000 0.00003 -0.00030 -0.00027 1.86011 A13 1.98632 -0.00003 -0.00005 0.00024 0.00018 1.98650 A14 1.91784 0.00004 0.00014 0.00035 0.00048 1.91833 A15 1.92844 -0.00001 -0.00003 -0.00031 -0.00033 1.92811 A16 1.89688 -0.00004 0.00011 -0.00010 0.00001 1.89689 A17 1.89519 0.00005 -0.00013 -0.00010 -0.00023 1.89496 A18 1.83254 -0.00001 -0.00004 -0.00010 -0.00014 1.83240 A19 2.14231 0.00009 0.00010 0.00039 0.00049 2.14280 A20 1.96411 0.00012 -0.00008 0.00002 -0.00006 1.96405 A21 2.17615 -0.00022 0.00000 -0.00042 -0.00042 2.17573 A22 2.13795 0.00000 -0.00024 0.00019 -0.00004 2.13791 A23 2.13887 -0.00036 0.00003 -0.00017 -0.00014 2.13872 A24 2.00637 0.00037 0.00021 -0.00003 0.00018 2.00655 A25 1.94071 -0.00006 -0.00002 -0.00020 -0.00021 1.94050 A26 1.86965 -0.00007 -0.00041 -0.00048 -0.00088 1.86877 A27 1.91978 0.00006 -0.00018 0.00060 0.00042 1.92020 A28 1.93704 0.00013 0.00061 0.00001 0.00062 1.93766 A29 1.90609 -0.00001 -0.00008 0.00028 0.00020 1.90629 A30 1.88972 -0.00004 0.00007 -0.00023 -0.00016 1.88957 A31 1.96643 0.00003 0.00039 -0.00014 0.00025 1.96668 A32 1.94259 0.00006 -0.00021 0.00043 0.00023 1.94281 A33 1.91184 0.00000 -0.00008 0.00010 0.00002 1.91186 A34 1.88999 -0.00002 0.00002 0.00001 0.00003 1.89002 A35 1.86789 -0.00004 -0.00015 -0.00019 -0.00035 1.86754 A36 1.88176 -0.00003 0.00002 -0.00024 -0.00022 1.88154 A37 1.94840 0.00004 -0.00011 0.00047 0.00035 1.94876 A38 1.93733 -0.00001 -0.00004 -0.00043 -0.00047 1.93686 A39 1.92967 0.00004 0.00001 0.00027 0.00028 1.92995 A40 1.87345 -0.00001 0.00000 -0.00018 -0.00019 1.87327 A41 1.88695 -0.00005 0.00012 -0.00020 -0.00008 1.88687 A42 1.88561 -0.00001 0.00004 0.00005 0.00009 1.88570 A43 2.19804 -0.00006 0.00062 0.00001 0.00062 2.19866 A44 2.02856 -0.00004 -0.00013 -0.00054 -0.00068 2.02788 A45 2.05492 0.00011 -0.00049 0.00055 0.00006 2.05498 A46 2.20235 0.00010 -0.00029 0.00034 0.00005 2.20240 A47 2.06588 -0.00001 0.00044 0.00016 0.00061 2.06648 A48 2.01481 -0.00009 -0.00016 -0.00051 -0.00067 2.01414 A49 2.06669 0.00020 -0.00016 0.00076 0.00061 2.06730 A50 2.06109 0.00011 -0.00018 0.00035 0.00017 2.06126 A51 2.15540 -0.00031 0.00033 -0.00111 -0.00078 2.15462 A52 1.96864 -0.00007 0.00012 -0.00045 -0.00033 1.96831 A53 1.93394 0.00006 -0.00012 0.00011 -0.00002 1.93392 A54 1.93152 -0.00001 0.00012 0.00006 0.00018 1.93171 A55 1.88340 -0.00001 -0.00009 -0.00026 -0.00035 1.88305 A56 1.87782 0.00003 0.00001 0.00032 0.00033 1.87815 A57 1.86436 0.00001 -0.00004 0.00025 0.00021 1.86457 A58 2.22942 -0.00019 0.00037 -0.00058 -0.00020 2.22922 A59 2.03977 0.00014 -0.00014 0.00050 0.00036 2.04013 A60 2.01399 0.00005 -0.00024 0.00008 -0.00016 2.01383 A61 2.14177 0.00001 -0.00012 0.00012 0.00000 2.14177 A62 2.07110 -0.00004 0.00011 -0.00013 -0.00002 2.07108 A63 2.07021 0.00003 0.00001 0.00002 0.00003 2.07023 A64 2.23443 -0.00009 0.00032 -0.00094 -0.00063 2.23380 A65 2.04689 0.00007 -0.00009 0.00051 0.00042 2.04731 A66 1.99551 0.00002 -0.00021 0.00032 0.00010 1.99562 A67 2.26515 -0.00014 0.00028 -0.00090 -0.00062 2.26452 A68 1.97025 0.00000 -0.00016 0.00020 0.00004 1.97029 A69 2.04779 0.00014 -0.00012 0.00070 0.00058 2.04837 A70 2.32283 -0.00018 0.00022 -0.00070 -0.00047 2.32236 A71 2.04485 0.00016 -0.00008 0.00065 0.00057 2.04542 A72 1.91408 0.00003 -0.00015 0.00002 -0.00013 1.91395 A73 2.13463 0.00001 0.00007 0.00001 0.00008 2.13471 A74 2.04241 -0.00024 0.00006 -0.00060 -0.00054 2.04187 A75 2.10535 0.00024 -0.00007 0.00067 0.00061 2.10596 A76 1.82302 -0.00009 0.00015 -0.00006 0.00008 1.82310 A77 1.93521 0.00006 0.00006 0.00080 0.00085 1.93606 A78 1.95749 0.00001 -0.00001 -0.00010 -0.00011 1.95738 A79 1.92445 -0.00006 -0.00005 -0.00085 -0.00090 1.92354 A80 1.89420 0.00000 0.00005 0.00045 0.00050 1.89470 A81 1.86118 0.00001 -0.00001 0.00005 0.00004 1.86122 A82 1.88808 -0.00001 -0.00004 -0.00035 -0.00039 1.88769 A83 1.97388 0.00004 -0.00010 0.00003 -0.00007 1.97380 A84 1.94731 -0.00009 0.00017 -0.00005 0.00013 1.94744 A85 1.91143 0.00002 0.00003 -0.00005 -0.00003 1.91140 A86 1.88279 0.00003 -0.00003 0.00033 0.00030 1.88309 A87 1.89246 -0.00002 -0.00004 -0.00016 -0.00021 1.89226 A88 1.85115 0.00004 -0.00003 -0.00010 -0.00014 1.85101 D1 -1.07768 0.00004 -0.00047 0.00193 0.00145 -1.07623 D2 1.02839 0.00003 -0.00043 0.00215 0.00172 1.03011 D3 3.08196 0.00002 -0.00039 0.00162 0.00123 3.08319 D4 1.03137 0.00001 -0.00048 0.00168 0.00120 1.03257 D5 3.13745 0.00000 -0.00044 0.00190 0.00146 3.13891 D6 -1.09217 -0.00001 -0.00040 0.00137 0.00097 -1.09120 D7 3.06844 0.00002 -0.00046 0.00153 0.00107 3.06950 D8 -1.10867 0.00001 -0.00043 0.00176 0.00133 -1.10734 D9 0.94489 -0.00001 -0.00038 0.00123 0.00084 0.94574 D10 0.75419 -0.00004 0.00000 -0.00066 -0.00065 0.75354 D11 2.87344 0.00003 0.00048 -0.00107 -0.00059 2.87286 D12 -1.35955 -0.00003 0.00024 -0.00129 -0.00105 -1.36060 D13 -1.35027 -0.00004 0.00001 -0.00089 -0.00088 -1.35115 D14 0.76898 0.00003 0.00048 -0.00130 -0.00082 0.76817 D15 2.81917 -0.00003 0.00024 -0.00152 -0.00128 2.81789 D16 2.91281 -0.00003 -0.00002 -0.00040 -0.00042 2.91238 D17 -1.25112 0.00005 0.00045 -0.00081 -0.00036 -1.25148 D18 0.79907 -0.00002 0.00021 -0.00103 -0.00082 0.79825 D19 0.79951 -0.00004 0.00025 -0.00243 -0.00218 0.79733 D20 -1.33214 0.00000 0.00004 -0.00272 -0.00268 -1.33482 D21 2.93694 0.00000 0.00003 -0.00263 -0.00260 2.93435 D22 -1.31040 -0.00005 0.00029 -0.00279 -0.00250 -1.31290 D23 2.84114 -0.00001 0.00008 -0.00309 -0.00301 2.83814 D24 0.82704 -0.00001 0.00007 -0.00299 -0.00292 0.82411 D25 2.92690 -0.00003 0.00017 -0.00227 -0.00210 2.92480 D26 0.79526 0.00001 -0.00004 -0.00256 -0.00260 0.79265 D27 -1.21885 0.00000 -0.00006 -0.00247 -0.00252 -1.22137 D28 -0.24712 0.00000 0.00045 0.00144 0.00189 -0.24523 D29 2.93062 0.00000 -0.00050 0.00190 0.00140 2.93202 D30 1.89605 0.00000 0.00067 0.00197 0.00264 1.89870 D31 -1.20939 0.00001 -0.00028 0.00243 0.00215 -1.20724 D32 -2.40274 0.00000 0.00062 0.00175 0.00237 -2.40037 D33 0.77500 0.00000 -0.00033 0.00221 0.00188 0.77688 D34 -0.07905 0.00004 -0.00099 0.00008 -0.00092 -0.07997 D35 3.05970 -0.00002 -0.00212 -0.00029 -0.00241 3.05728 D36 3.02194 0.00004 0.00007 -0.00043 -0.00036 3.02158 D37 -0.12250 -0.00001 -0.00106 -0.00080 -0.00185 -0.12435 D38 2.85138 0.00000 -0.00156 0.00425 0.00270 2.85407 D39 -1.30543 0.00000 -0.00154 0.00467 0.00313 -1.30229 D40 0.73866 0.00000 -0.00146 0.00448 0.00302 0.74168 D41 -0.25324 0.00000 -0.00253 0.00470 0.00218 -0.25107 D42 1.87314 -0.00001 -0.00251 0.00512 0.00261 1.87575 D43 -2.36597 -0.00001 -0.00243 0.00493 0.00250 -2.36346 D44 -0.17386 -0.00001 0.00074 -0.00041 0.00033 -0.17352 D45 -2.25324 0.00003 0.00087 0.00031 0.00118 -2.25207 D46 1.94789 0.00001 0.00045 0.00041 0.00086 1.94875 D47 2.97038 0.00003 0.00179 -0.00007 0.00173 2.97211 D48 0.89100 0.00008 0.00192 0.00065 0.00257 0.89357 D49 -1.19105 0.00006 0.00150 0.00075 0.00225 -1.18880 D50 -0.81316 0.00003 0.00373 -0.00395 -0.00022 -0.81338 D51 2.39228 0.00000 0.00387 -0.00415 -0.00028 2.39200 D52 2.32579 -0.00001 0.00268 -0.00430 -0.00162 2.32417 D53 -0.75196 -0.00005 0.00282 -0.00450 -0.00167 -0.75364 D54 2.95845 -0.00002 -0.00414 -0.00034 -0.00448 2.95397 D55 -1.19785 0.00001 -0.00398 -0.00011 -0.00410 -1.20195 D56 0.88145 0.00001 -0.00414 -0.00007 -0.00421 0.87723 D57 -1.20317 -0.00006 -0.00406 -0.00088 -0.00493 -1.20810 D58 0.92371 -0.00003 -0.00391 -0.00065 -0.00455 0.91916 D59 3.00301 -0.00003 -0.00406 -0.00061 -0.00467 2.99834 D60 0.88867 -0.00002 -0.00374 -0.00067 -0.00441 0.88426 D61 3.01555 0.00001 -0.00359 -0.00044 -0.00403 3.01152 D62 -1.18834 0.00000 -0.00374 -0.00040 -0.00415 -1.19248 D63 1.02608 0.00000 0.00054 -0.00319 -0.00265 1.02343 D64 3.11555 0.00000 0.00043 -0.00340 -0.00297 3.11258 D65 -1.07528 0.00001 0.00046 -0.00344 -0.00298 -1.07826 D66 -1.10829 0.00004 0.00073 -0.00352 -0.00279 -1.11108 D67 0.98118 0.00005 0.00062 -0.00373 -0.00311 0.97807 D68 3.07354 0.00005 0.00065 -0.00377 -0.00312 3.07042 D69 3.06376 -0.00008 0.00000 -0.00356 -0.00357 3.06020 D70 -1.12996 -0.00008 -0.00011 -0.00377 -0.00388 -1.13384 D71 0.96240 -0.00007 -0.00009 -0.00381 -0.00390 0.95850 D72 -3.12763 0.00000 -0.00007 0.00045 0.00037 -3.12726 D73 -0.00531 0.00000 -0.00055 0.00007 -0.00048 -0.00579 D74 -0.05074 0.00003 -0.00020 0.00061 0.00041 -0.05034 D75 3.07158 0.00003 -0.00068 0.00023 -0.00045 3.07113 D76 -0.00993 -0.00003 -0.00064 -0.00034 -0.00098 -0.01091 D77 3.13198 -0.00004 -0.00107 -0.00070 -0.00177 3.13020 D78 -3.13274 -0.00003 -0.00019 0.00003 -0.00016 -3.13290 D79 0.00916 -0.00004 -0.00061 -0.00034 -0.00095 0.00821 D80 3.09896 0.00004 0.00326 0.00731 0.01057 3.10953 D81 -1.07060 0.00002 0.00314 0.00674 0.00988 -1.06072 D82 0.99424 0.00006 0.00309 0.00716 0.01025 1.00448 D83 -0.04297 0.00005 0.00371 0.00770 0.01141 -0.03156 D84 2.07066 0.00003 0.00359 0.00713 0.01072 2.08138 D85 -2.14769 0.00007 0.00354 0.00755 0.01109 -2.13660 D86 3.14144 -0.00002 -0.00002 0.00034 0.00032 -3.14143 D87 -0.00270 0.00002 -0.00021 0.00089 0.00067 -0.00203 D88 0.00017 -0.00003 -0.00047 -0.00005 -0.00051 -0.00034 D89 3.13922 0.00001 -0.00066 0.00050 -0.00017 3.13906 D90 -3.12597 0.00002 -0.00020 0.00038 0.00018 -3.12580 D91 -0.00074 0.00003 -0.00022 0.00066 0.00044 -0.00030 D92 0.01813 -0.00002 -0.00001 -0.00016 -0.00017 0.01796 D93 -3.13983 -0.00001 -0.00003 0.00013 0.00010 -3.13973 D94 3.06393 -0.00004 -0.00040 -0.00081 -0.00121 3.06272 D95 0.05092 -0.00001 -0.00048 0.00027 -0.00021 0.05071 D96 -0.06131 -0.00005 -0.00038 -0.00110 -0.00147 -0.06278 D97 -3.07432 -0.00002 -0.00046 -0.00001 -0.00047 -3.07479 D98 0.61145 0.00005 -0.00146 0.00423 0.00277 0.61423 D99 -2.52841 0.00004 -0.00165 0.00363 0.00198 -2.52643 D100 -2.65555 0.00002 -0.00137 0.00319 0.00182 -2.65373 D101 0.48777 0.00001 -0.00157 0.00259 0.00102 0.48880 D102 0.14113 0.00005 0.00039 0.00216 0.00255 0.14367 D103 -3.06483 0.00004 0.00017 0.00162 0.00179 -3.06304 D104 -3.00226 0.00006 0.00060 0.00278 0.00338 -2.99888 D105 0.07497 0.00005 0.00038 0.00224 0.00262 0.07759 D106 1.03869 -0.00003 -0.00160 -0.00708 -0.00867 1.03002 D107 -3.12383 0.00002 -0.00149 -0.00600 -0.00749 -3.13133 D108 -1.01853 -0.00003 -0.00159 -0.00710 -0.00869 -1.02722 D109 -2.10141 -0.00003 -0.00177 -0.00759 -0.00936 -2.11077 D110 0.01926 0.00001 -0.00166 -0.00652 -0.00818 0.01107 D111 2.12455 -0.00004 -0.00176 -0.00762 -0.00938 2.11518 D112 -3.10228 0.00014 0.00053 0.00202 0.00255 -3.09973 D113 0.08217 -0.00011 -0.00135 -0.00020 -0.00154 0.08063 D114 0.10012 0.00014 0.00074 0.00250 0.00324 0.10337 D115 -2.99861 -0.00011 -0.00114 0.00029 -0.00085 -2.99946 D116 3.07811 0.00013 0.00126 0.00156 0.00282 3.08093 D117 -0.02139 -0.00011 -0.00059 -0.00059 -0.00118 -0.02258 Item Value Threshold Converged? Maximum Force 0.000388 0.000450 YES RMS Force 0.000081 0.000300 YES Maximum Displacement 0.026960 0.001800 NO RMS Displacement 0.004225 0.001200 NO Predicted change in Energy=-6.043783D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073999 -0.187348 0.047401 2 6 0 0.210083 -0.440715 1.525754 3 6 0 1.720187 -0.432692 1.755548 4 6 0 2.436108 0.718649 1.078548 5 6 0 1.852863 1.486758 0.122900 6 6 0 0.439048 1.190082 -0.434446 7 6 0 0.448250 1.155651 -1.981795 8 1 0 0.616437 2.142410 -2.425016 9 1 0 1.217712 0.472568 -2.360684 10 1 0 -0.523582 0.801614 -2.346657 11 6 0 -0.532166 2.305694 0.020031 12 1 0 -0.644298 2.324918 1.109440 13 1 0 -0.168176 3.291907 -0.287989 14 1 0 -1.525270 2.156452 -0.422540 15 6 0 2.515908 2.669466 -0.458588 16 6 0 3.150580 3.645675 0.232588 17 6 0 3.791798 4.823028 -0.335051 18 6 0 3.777830 4.996869 -1.834290 19 1 0 4.254704 5.923544 -2.156416 20 1 0 4.292961 4.163291 -2.328141 21 1 0 2.748405 5.003882 -2.213959 22 6 0 4.375229 5.714253 0.521326 23 6 0 5.059405 6.934978 0.189299 24 6 0 5.619757 7.739864 1.126878 25 6 0 6.413629 8.948147 0.916417 26 6 0 6.298578 9.909252 -0.040127 27 6 0 5.292080 10.177809 -1.076829 28 8 0 5.407435 11.091726 -1.876245 29 8 0 4.185033 9.384402 -1.083863 30 1 0 3.626214 9.752313 -1.793962 31 1 0 7.052090 10.691065 -0.051222 32 6 0 7.521096 9.113069 1.941630 33 1 0 8.205992 8.255891 1.920135 34 1 0 8.100509 10.025447 1.779160 35 1 0 7.097928 9.152177 2.954287 36 1 0 5.578104 7.404053 2.164522 37 1 0 5.143632 7.216315 -0.853234 38 1 0 4.320145 5.483831 1.585983 39 1 0 3.182531 3.574325 1.318595 40 1 0 2.431958 2.785189 -1.536801 41 6 0 3.863591 0.871350 1.551320 42 1 0 4.470145 1.490498 0.888232 43 1 0 3.911266 1.308509 2.559133 44 1 0 4.333161 -0.119393 1.627240 45 1 0 2.159285 -1.379859 1.399938 46 1 0 1.945454 -0.401066 2.831956 47 1 0 -0.263934 0.335038 2.140747 48 1 0 -0.219183 -1.398457 1.844495 49 1 0 0.414400 -0.976618 -0.542659 50 1 0 -1.148665 -0.259335 -0.165249 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526573 0.000000 3 C 2.489390 1.527509 0.000000 4 C 2.860898 2.549373 1.515406 0.000000 5 C 2.553650 2.895147 2.523376 1.357730 0.000000 6 C 1.546838 2.560139 3.011774 2.549441 1.548394 7 C 2.488780 3.861089 4.255394 3.675357 2.551922 8 H 3.466601 4.737747 5.032547 4.196816 2.906975 9 H 2.811206 4.117500 4.244448 3.656961 2.756843 10 H 2.629008 4.132459 4.835917 4.527547 3.495086 11 C 2.534941 3.218835 3.947641 3.528431 2.523807 12 H 2.786512 2.924382 3.689533 3.474184 2.812754 13 H 3.496651 4.167158 4.649150 3.907861 2.740801 14 H 2.796503 3.681383 4.688361 4.473596 3.486801 15 C 3.889092 4.350594 3.893450 2.484924 1.475316 16 C 5.012411 5.197824 4.582412 3.129472 2.521314 17 C 6.339915 6.633119 6.023683 4.547756 3.885857 18 C 6.727069 7.320249 6.826490 5.346776 4.456117 19 H 7.806246 8.391729 7.882193 6.392434 5.536171 20 H 6.606179 7.260803 6.664738 5.188351 4.373272 21 H 6.326815 7.076169 6.809592 5.413073 4.316604 22 C 7.406020 7.499396 6.808633 5.387647 4.938906 23 C 8.780632 8.927647 8.239300 6.805527 6.322138 24 C 9.819614 9.815577 9.077034 7.709437 7.368772 25 C 11.238406 11.269694 10.522959 9.141750 8.780808 26 C 11.939796 12.109648 11.451721 10.031814 9.525197 27 C 11.725834 12.056251 11.548312 10.113256 9.423478 28 O 12.687160 13.098979 12.633206 11.187506 10.434892 29 O 10.537434 10.915276 10.512518 9.101101 8.322745 30 H 10.764714 11.251146 10.952912 9.553782 8.668249 31 H 13.005028 13.161172 12.467220 11.046844 10.572680 32 C 12.156123 12.037386 11.171693 9.852325 9.674568 33 H 11.973039 11.820366 10.843626 9.529420 9.455869 34 H 13.195558 13.109675 12.250785 10.917544 10.709131 35 H 12.129025 11.895658 11.055622 9.817095 9.710104 36 H 9.698342 9.527017 8.744447 7.466331 7.284232 37 H 9.102145 9.414330 8.776846 7.299461 6.679059 38 H 7.337439 7.210859 6.464811 5.149179 4.919826 39 H 5.135281 4.999891 4.287839 2.961361 2.748753 40 H 4.198273 4.972165 4.658426 3.333265 2.185379 41 C 4.345944 3.882046 2.517223 1.511468 2.542074 42 H 4.916443 4.720609 3.466001 2.183868 2.726887 43 H 4.942542 4.222133 2.911762 2.171671 3.194374 44 H 4.682262 4.136825 2.634816 2.145271 3.315817 45 H 2.870365 2.167304 1.102901 2.140947 3.153127 46 H 3.446392 2.172383 1.100182 2.137508 3.303247 47 H 2.165885 1.097589 2.162065 2.926713 3.143087 48 H 2.171960 1.096875 2.168357 3.481290 3.947369 49 H 1.099842 2.146456 2.698646 3.096699 2.929226 50 H 1.097865 2.176830 3.456852 3.918429 3.484399 6 7 8 9 10 6 C 0.000000 7 C 1.547759 0.000000 8 H 2.213767 1.094727 0.000000 9 H 2.198076 1.096463 1.775963 0.000000 10 H 2.175803 1.096780 1.761681 1.772167 0.000000 11 C 1.547384 2.508211 2.706327 3.477101 2.804201 12 H 2.201153 3.480888 3.757012 4.352016 3.778841 13 H 2.192678 2.795094 2.550263 3.763698 3.250536 14 H 2.189191 2.706966 2.932067 3.757103 2.557576 15 C 2.550002 2.981108 2.784353 3.182710 4.036357 16 C 3.718504 4.290255 3.967939 4.530964 5.314193 17 C 4.944604 5.228837 4.651514 5.445696 6.232242 18 C 5.253442 5.085550 4.300151 5.224997 6.030326 19 H 6.319024 6.103473 5.254151 6.243251 7.007309 20 H 5.222901 4.893634 4.196448 4.804128 5.873696 21 H 4.800507 4.489264 3.574612 4.785118 5.327529 22 C 6.072490 6.516719 5.963851 6.763960 7.507177 23 C 7.398688 7.705648 7.038701 7.938750 8.672887 24 C 8.495712 8.930856 8.305459 9.184480 9.896736 25 C 9.884736 10.232711 9.544143 10.467682 11.186534 26 C 10.512540 10.706164 9.914548 10.965910 11.610815 27 C 10.234442 10.280126 9.393981 10.603795 11.106189 28 O 11.171669 11.105415 10.165877 11.426065 11.886322 29 O 9.033328 9.081970 8.184132 9.479243 9.870662 30 H 9.236780 9.167188 8.207777 9.603943 9.881361 31 H 11.582222 11.758484 10.960476 11.991300 12.667324 32 C 10.889208 11.346317 10.739274 11.528261 12.336391 33 H 10.760814 11.216997 10.670348 11.302282 12.246519 34 H 11.902172 12.303460 11.654557 12.480733 13.284442 35 H 10.918752 11.512061 10.958260 11.754210 12.486766 36 H 8.472188 9.085696 8.565447 9.356067 10.058505 37 H 7.656630 7.749317 6.979292 7.947539 8.688845 38 H 6.130361 6.815699 6.400833 7.093238 7.800674 39 H 4.035402 4.921265 4.759185 5.197933 5.904005 40 H 2.780511 2.605477 2.120899 2.738867 3.650433 41 C 3.971442 4.922223 5.288748 4.739565 5.869104 42 H 4.253172 4.952253 5.123834 4.708498 5.989690 43 H 4.586048 5.712781 6.032664 5.670858 6.632616 44 H 4.596672 5.453751 5.945635 5.095094 6.342560 45 H 3.595661 4.559886 5.423747 4.296547 5.098389 46 H 3.933242 5.276096 5.989267 5.315671 5.861793 47 H 2.803016 4.263327 4.988771 4.740998 4.519060 48 H 3.511036 4.648594 5.609342 4.821714 4.743282 49 H 2.169541 2.572708 3.648619 2.459809 2.701171 50 H 2.166589 2.802170 3.740389 3.309887 2.504971 11 12 13 14 15 11 C 0.000000 12 H 1.095333 0.000000 13 H 1.095436 1.764814 0.000000 14 H 1.097451 1.775234 1.774560 0.000000 15 C 3.106793 3.544620 2.760588 4.073771 0.000000 16 C 3.924709 4.112707 3.377912 4.950813 1.354073 17 C 5.015946 5.292075 4.245933 5.948907 2.506189 18 C 5.408974 5.946435 4.568250 6.179311 2.983590 19 H 6.382780 6.900445 5.475254 7.113748 4.061410 20 H 5.678594 6.290715 4.982296 6.442866 2.980714 21 H 4.799279 5.452730 3.891872 5.438873 2.929996 22 C 5.996007 6.085155 5.212033 6.954475 3.699734 23 C 7.261170 7.391315 6.389630 8.158836 5.008365 24 C 8.282600 8.280116 7.435479 9.199272 6.152765 25 C 9.652448 9.680844 8.761496 10.533092 7.516960 26 C 10.221388 10.346359 9.255788 11.021104 8.179132 27 C 9.853686 10.084059 8.823396 10.547347 8.028983 28 O 10.773535 11.063213 9.718393 11.402402 9.016935 29 O 8.577800 8.830024 7.530096 9.235159 6.947467 30 H 8.719795 9.046171 7.642134 9.279854 7.292648 31 H 11.306656 11.426895 10.340979 12.105726 9.224367 32 C 10.718578 10.651065 9.898588 11.654208 8.504879 33 H 10.741072 10.684629 9.982166 11.721294 8.321269 34 H 11.713761 11.671260 10.862082 12.626329 9.502933 35 H 10.663138 10.486037 9.881872 11.606148 8.641074 36 H 8.241814 8.101178 7.479592 9.202615 6.218847 37 H 7.555890 7.828026 6.628408 8.382241 5.266357 38 H 6.008135 5.903517 5.334916 7.019579 3.918698 39 H 4.134570 4.031052 3.726676 5.215871 2.102745 40 H 3.382259 4.083845 2.928650 4.158911 1.087649 41 C 4.870818 4.757013 5.049485 5.881108 3.014831 42 H 5.142124 5.186783 5.112983 6.173056 2.650082 43 H 5.213972 4.887520 5.355541 6.258219 3.592474 44 H 5.668825 5.569369 5.963817 6.610771 3.928209 45 H 4.767741 4.655087 5.485578 5.422441 4.469713 46 H 4.622994 4.135803 5.276319 5.401720 4.536658 47 H 2.907381 2.273300 3.827662 3.388061 4.464708 48 H 4.140937 3.818972 5.152630 4.413920 5.415987 49 H 3.462107 3.840627 4.315618 3.686852 4.209196 50 H 2.644574 2.925335 3.686155 2.458466 4.700321 16 17 18 19 20 16 C 0.000000 17 C 1.455862 0.000000 18 C 2.547774 1.509349 0.000000 19 H 3.480678 2.177794 1.090825 0.000000 20 H 2.851367 2.158431 1.097315 1.769023 0.000000 21 H 2.827024 2.156774 1.097230 1.765793 1.762181 22 C 2.421188 1.366768 2.533862 2.688612 3.245260 23 C 3.803288 2.518353 3.081170 2.678230 3.821934 24 C 4.864050 3.739867 4.436804 3.992795 5.146787 25 C 6.263491 5.045471 5.488754 4.821979 6.157859 26 C 7.015459 5.678081 5.805574 4.953985 6.501813 27 C 6.997812 5.610237 5.450581 4.510036 6.224022 28 O 8.061280 6.654482 6.309092 5.302583 7.032031 29 O 5.977970 4.639125 4.469832 3.623915 5.368414 30 H 6.451679 5.143316 4.758031 3.896902 5.653943 31 H 8.058527 6.718923 6.806172 5.914936 7.443721 32 C 7.205182 6.123348 6.724040 6.134849 7.290549 33 H 7.046922 6.029554 6.657743 6.137653 7.078773 34 H 8.221629 7.078138 7.551766 6.863278 8.107540 35 H 7.301423 6.363314 7.156822 6.680365 7.788508 36 H 4.873464 4.012536 5.002601 4.755397 5.686664 37 H 4.230927 2.797105 2.784569 2.039543 3.495704 38 H 2.564836 2.099091 3.497071 3.768711 4.130972 39 H 1.088818 2.159863 3.509800 4.329444 3.857281 40 H 2.094657 2.728764 2.606031 3.681792 2.447185 41 C 3.153462 4.379419 5.337567 6.278929 5.106021 42 H 2.610730 3.614185 4.492891 5.382211 4.185722 43 H 3.384346 4.554384 5.737942 6.607034 5.672823 44 H 4.185605 5.345202 6.202155 7.130168 5.829926 45 H 5.253699 6.644628 7.330933 8.389167 7.012678 46 H 4.958342 6.382012 7.366761 8.379569 7.278100 47 H 5.124479 6.536099 7.339581 8.373475 7.442564 48 H 6.276688 7.716558 8.391053 9.467557 8.288749 49 H 5.427087 6.714597 6.975924 8.060048 6.682053 50 H 5.821587 7.089952 7.394845 8.449209 7.338188 21 22 23 24 25 21 H 0.000000 22 C 3.260824 0.000000 23 C 3.852986 1.438231 0.000000 24 C 5.185697 2.453293 1.356795 0.000000 25 C 6.228190 3.843077 2.532878 1.460983 0.000000 26 C 6.433656 4.648927 3.230247 2.555179 1.360859 27 C 5.876468 4.828877 3.489007 3.302616 2.596723 28 O 6.651791 5.977542 4.654691 4.505419 3.661464 29 O 4.746575 4.010337 2.895711 3.106495 3.026231 30 H 4.847117 4.714607 3.731587 4.068842 3.970204 31 H 7.452731 5.679970 4.258737 3.485554 2.093257 32 C 7.545391 4.844140 3.724872 2.482862 1.518138 33 H 7.579680 4.805344 3.826436 2.753934 2.167771 34 H 8.355006 5.834916 4.618113 3.435621 2.179556 35 H 7.927009 5.015148 4.088607 2.742087 2.159354 36 H 5.739261 2.646210 2.095373 1.091426 2.154088 37 H 3.533206 2.176247 1.083106 2.102770 2.782768 38 H 4.140082 1.090698 2.145474 2.643758 4.102740 39 H 3.835497 2.576326 4.011477 4.829963 6.283287 40 H 2.341213 4.073279 5.206115 6.465760 7.736538 41 C 5.700771 4.977587 6.328717 7.102166 8.493553 42 H 4.993180 4.240723 5.520697 6.358706 7.706779 43 H 6.147393 4.876320 6.212205 6.806807 8.205145 44 H 6.596530 5.937696 7.235969 7.979575 9.330267 45 H 7.359311 7.483901 8.888917 9.758011 11.180381 46 H 7.437705 6.974234 8.396301 9.092994 10.537630 47 H 7.059444 7.285623 8.700879 9.511950 10.966972 48 H 8.140489 8.570300 10.002465 10.868169 12.325085 49 H 6.633792 7.847801 9.203542 10.288837 11.688482 50 H 6.861910 8.165080 9.509152 10.557856 11.963946 26 27 28 29 30 26 C 0.000000 27 C 1.469664 0.000000 28 O 2.358751 1.219678 0.000000 29 O 2.414937 1.362019 2.244346 0.000000 30 H 3.200328 1.862911 2.230144 0.975643 0.000000 31 H 1.085880 2.100699 2.489202 3.315680 3.956643 32 C 2.460857 3.900420 4.791535 4.511822 5.434463 33 H 3.196006 4.600701 5.503306 5.144477 6.083433 34 H 2.563252 4.008386 4.663859 4.892728 5.732462 35 H 3.190398 4.534634 5.472993 4.984530 5.912600 36 H 3.414027 4.275733 5.473194 4.051473 4.999380 37 H 3.040880 2.973630 4.016833 2.381743 3.101421 38 H 5.113001 5.483490 6.679648 4.728719 5.488671 39 H 7.189379 7.334457 8.465725 6.366616 6.931984 40 H 8.242757 7.939943 8.829905 6.843101 7.073415 41 C 9.494501 9.775374 10.889800 8.917375 9.493091 42 H 8.664896 8.944630 10.035159 8.141508 8.727197 43 H 9.296676 9.684593 10.845387 8.863769 9.504132 44 H 10.354549 10.689429 11.794814 9.884034 10.471627 45 H 12.109977 12.228183 13.297528 11.231305 11.673822 46 H 11.554272 11.763975 12.893282 10.775191 11.283403 47 H 11.810518 11.751690 12.806521 10.586897 10.922466 48 H 13.187012 13.149832 14.195330 12.010097 12.343627 49 H 12.384597 12.185990 13.128357 11.039081 11.269049 50 H 12.604651 12.298298 13.219551 11.058655 11.210944 31 32 33 34 35 31 H 0.000000 32 C 2.584859 0.000000 33 H 3.338834 1.097406 0.000000 34 H 2.211906 1.092954 1.778293 0.000000 35 H 3.376887 1.098215 1.760853 1.774456 0.000000 36 H 4.229256 2.597236 2.773292 3.658242 2.447352 37 H 4.044666 4.130530 4.260322 4.854260 4.697239 38 H 6.104036 4.852210 4.784953 5.912254 4.800531 39 H 8.215709 7.063215 6.893045 8.124998 7.008441 40 H 9.276607 8.834074 8.672857 9.774937 9.081832 41 C 10.448038 9.025277 8.574609 10.089642 9.000075 42 H 9.602054 8.277774 7.796917 9.317652 8.359135 43 H 10.232844 8.621099 8.192625 9.702738 8.475499 44 H 11.272791 9.772417 9.232008 10.822835 9.765602 45 H 13.105442 11.795931 11.387754 12.865572 11.735841 46 H 12.546945 11.063419 10.722344 12.153405 10.854833 47 H 12.867643 11.734572 11.598630 12.806197 11.515242 48 H 14.234525 13.054254 12.813888 14.132484 12.887499 49 H 13.432620 12.588829 12.329375 13.620299 12.628961 50 H 13.681252 12.940079 12.820589 13.967988 12.896292 36 37 38 39 40 36 H 0.000000 37 H 3.054647 0.000000 38 H 2.367366 3.103130 0.000000 39 H 4.595778 4.671922 2.238722 0.000000 40 H 6.703128 5.239782 4.538689 3.056040 0.000000 41 C 6.781725 6.904997 4.635152 2.797156 3.904977 42 H 6.150335 6.022563 4.056607 2.487066 3.422165 43 H 6.331644 6.932903 4.306683 2.684010 4.598435 44 H 7.644658 7.786028 5.603391 3.881078 4.697055 45 H 9.456744 9.374290 7.198206 5.059406 5.103568 46 H 8.634900 9.046185 6.467118 4.429939 5.429083 47 H 9.170657 9.249739 6.916040 4.800733 5.176430 48 H 10.544910 10.500087 8.248528 6.047875 5.997049 49 H 10.209227 9.465001 7.843683 5.642508 4.382927 50 H 10.459673 9.795492 8.121493 5.971432 4.896033 41 42 43 44 45 41 C 0.000000 42 H 1.091302 0.000000 43 H 1.099577 1.771264 0.000000 44 H 1.099014 1.776695 1.756510 0.000000 45 H 2.827634 3.720331 3.411817 2.523129 0.000000 46 H 2.634068 3.705421 2.619445 2.689205 1.747694 47 H 4.203750 5.031440 4.307550 4.647955 3.059683 48 H 4.680493 5.590197 4.989888 4.733608 2.419729 49 H 4.438091 4.958143 5.202979 4.560700 2.642141 50 H 5.417358 5.978525 5.956785 5.769144 3.827260 46 47 48 49 50 46 H 0.000000 47 H 2.429201 0.000000 48 H 2.579830 1.759196 0.000000 49 H 3.750122 3.062882 2.505570 0.000000 50 H 4.310093 2.540403 2.490101 1.760712 0.000000 Stoichiometry C20H28O2 Framework group C1[X(C20H28O2)] Deg. of freedom 144 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 -5.799034 -0.662092 -0.304410 2 6 0 -5.955229 0.700597 -0.974566 3 6 0 -5.231289 1.756173 -0.140928 4 6 0 -3.846223 1.336757 0.308671 5 6 0 -3.409261 0.052983 0.242199 6 6 0 -4.323439 -1.114850 -0.202736 7 6 0 -4.274268 -2.277996 0.817181 8 1 0 -3.308551 -2.793535 0.823317 9 1 0 -4.482515 -1.925303 1.834271 10 1 0 -5.034851 -3.024806 0.558891 11 6 0 -3.837750 -1.649092 -1.571345 12 1 0 -3.927694 -0.890543 -2.356372 13 1 0 -2.784654 -1.947060 -1.524630 14 1 0 -4.425680 -2.524869 -1.874248 15 6 0 -2.026867 -0.333408 0.583149 16 6 0 -0.900360 0.290475 0.164502 17 6 0 0.466156 -0.096632 0.484374 18 6 0 0.684020 -1.295030 1.375727 19 1 0 1.740140 -1.521066 1.528758 20 1 0 0.227069 -1.136406 2.360681 21 1 0 0.212224 -2.187914 0.946682 22 6 0 1.485627 0.646885 -0.040905 23 6 0 2.899395 0.452141 0.137537 24 6 0 3.828285 1.268177 -0.421160 25 6 0 5.278174 1.233613 -0.244810 26 6 0 6.109729 0.168820 -0.081503 27 6 0 5.909563 -1.284192 -0.174249 28 8 0 6.803319 -2.081425 0.056479 29 8 0 4.682132 -1.714529 -0.578377 30 1 0 4.768909 -2.684964 -0.629423 31 1 0 7.157452 0.381914 0.108242 32 6 0 5.906771 2.615489 -0.250137 33 1 0 5.488170 3.239630 0.549563 34 1 0 6.992095 2.574969 -0.127756 35 1 0 5.687979 3.128187 -1.196364 36 1 0 3.464248 2.127961 -0.986367 37 1 0 3.236542 -0.371217 0.755220 38 1 0 1.206000 1.489865 -0.674005 39 1 0 -0.999907 1.156040 -0.488501 40 1 0 -1.913950 -1.235866 1.179639 41 6 0 -3.047310 2.488513 0.874121 42 1 0 -2.181191 2.164817 1.453774 43 1 0 -2.690663 3.161298 0.080879 44 1 0 -3.691272 3.098352 1.523150 45 1 0 -5.830948 2.007419 0.749956 46 1 0 -5.147092 2.698604 -0.702297 47 1 0 -5.534901 0.674445 -1.988145 48 1 0 -7.015410 0.960590 -1.082061 49 1 0 -6.225459 -0.604762 0.707780 50 1 0 -6.369827 -1.432127 -0.839712 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6257223 0.0843014 0.0775756 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 386 symmetry adapted basis functions of A symmetry. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1680.2694314774 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 386 RedAO= T EigKep= 1.20D-03 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Initial guess from the checkpoint file: "/scratch/webmo-13362/379053/Gau-2543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000325 0.000034 -0.000009 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -929.399481790 A.U. after 10 cycles NFock= 10 Conv=0.43D-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 ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000003825 -0.000053620 0.000025707 2 6 0.000012562 -0.000010501 -0.000040807 3 6 -0.000007994 -0.000012826 0.000054776 4 6 0.000010540 0.000109848 -0.000007299 5 6 0.000047729 0.000033667 0.000030683 6 6 -0.000024603 0.000021310 0.000064360 7 6 0.000053761 -0.000044918 -0.000061500 8 1 0.000021704 0.000037373 -0.000000150 9 1 -0.000019106 0.000007477 -0.000023304 10 1 0.000001894 0.000009092 0.000012904 11 6 0.000014459 0.000053621 -0.000033220 12 1 -0.000034686 -0.000024314 0.000002436 13 1 -0.000041425 -0.000009537 0.000008381 14 1 0.000021431 0.000006764 0.000031001 15 6 0.000000888 -0.000038696 0.000001499 16 6 -0.000095098 -0.000177858 -0.000006374 17 6 0.000158354 0.000167449 0.000023482 18 6 0.000071733 -0.000042145 -0.000012310 19 1 0.000016806 -0.000033737 -0.000005610 20 1 -0.000046405 0.000014884 -0.000022876 21 1 -0.000017048 0.000024932 0.000002889 22 6 -0.000231521 -0.000059061 -0.000023969 23 6 0.000148387 0.000024742 -0.000002508 24 6 -0.000151505 -0.000084142 0.000037240 25 6 0.000048392 0.000119278 -0.000098178 26 6 0.000040945 0.000026118 0.000079510 27 6 -0.000121467 -0.000092891 -0.000135791 28 8 0.000041635 0.000050929 0.000012362 29 8 0.000039180 0.000001233 0.000081881 30 1 0.000049104 0.000003900 0.000025665 31 1 -0.000023186 -0.000007782 -0.000007961 32 6 0.000045747 -0.000098527 0.000008606 33 1 -0.000012023 0.000035714 0.000004004 34 1 0.000010619 0.000005811 0.000008166 35 1 0.000001246 0.000019354 -0.000019849 36 1 -0.000014936 0.000014516 -0.000006129 37 1 -0.000030773 0.000020751 -0.000015500 38 1 0.000030129 0.000015924 0.000011086 39 1 0.000057661 -0.000078290 0.000089116 40 1 0.000000988 -0.000057082 -0.000000032 41 6 0.000029825 0.000076936 -0.000086222 42 1 0.000011169 -0.000015369 0.000022326 43 1 -0.000064857 0.000024463 -0.000029350 44 1 0.000000413 -0.000008562 -0.000010234 45 1 -0.000009126 0.000010812 -0.000016738 46 1 -0.000010659 -0.000019832 -0.000015641 47 1 -0.000003144 0.000012843 0.000021884 48 1 -0.000002485 0.000001473 -0.000007826 49 1 -0.000022215 -0.000001533 0.000025598 50 1 -0.000006863 0.000020009 0.000003812 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231521 RMS 0.000053390 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000191017 RMS 0.000042660 Search for a local minimum. Step number 14 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -6.86D-06 DEPred=-6.04D-06 R= 1.13D+00 TightC=F SS= 1.41D+00 RLast= 4.10D-02 DXNew= 3.3941D+00 1.2311D-01 Trust test= 1.13D+00 RLast= 4.10D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00195 0.00237 0.00253 0.00286 0.00408 Eigenvalues --- 0.00469 0.00658 0.00941 0.01087 0.01452 Eigenvalues --- 0.01762 0.01889 0.01950 0.02327 0.02471 Eigenvalues --- 0.02594 0.02671 0.02695 0.02759 0.02784 Eigenvalues --- 0.02792 0.02803 0.02816 0.02835 0.02850 Eigenvalues --- 0.02884 0.02935 0.02988 0.03305 0.03415 Eigenvalues --- 0.04226 0.04723 0.04853 0.05212 0.05223 Eigenvalues --- 0.05420 0.05462 0.05568 0.05800 0.05847 Eigenvalues --- 0.06520 0.06771 0.06809 0.06858 0.06879 Eigenvalues --- 0.07141 0.07198 0.07267 0.07819 0.07875 Eigenvalues --- 0.08383 0.09670 0.09908 0.12110 0.13992 Eigenvalues --- 0.15584 0.15681 0.15895 0.15963 0.15975 Eigenvalues --- 0.15992 0.15997 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16003 0.16009 Eigenvalues --- 0.16016 0.16026 0.16033 0.16078 0.16133 Eigenvalues --- 0.16199 0.16311 0.17004 0.19019 0.21595 Eigenvalues --- 0.21824 0.22104 0.22511 0.22893 0.23107 Eigenvalues --- 0.23445 0.24305 0.24745 0.25022 0.25316 Eigenvalues --- 0.25474 0.27011 0.27722 0.27857 0.28615 Eigenvalues --- 0.29005 0.29339 0.29595 0.29947 0.30535 Eigenvalues --- 0.30830 0.31102 0.31803 0.31832 0.31933 Eigenvalues --- 0.32000 0.32047 0.32087 0.32098 0.32115 Eigenvalues --- 0.32128 0.32134 0.32182 0.32215 0.32229 Eigenvalues --- 0.32242 0.32260 0.32288 0.32347 0.32425 Eigenvalues --- 0.32625 0.32907 0.33134 0.33241 0.33315 Eigenvalues --- 0.33966 0.34380 0.34709 0.35255 0.41542 Eigenvalues --- 0.41948 0.51629 0.53104 0.53576 0.54306 Eigenvalues --- 0.55113 0.55604 0.55837 0.56840 0.57510 Eigenvalues --- 0.58731 0.61000 0.94151 1.01606 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-9.37293560D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23851 -0.17111 -0.13636 0.04642 0.02254 Iteration 1 RMS(Cart)= 0.00321664 RMS(Int)= 0.00000853 Iteration 2 RMS(Cart)= 0.00000979 RMS(Int)= 0.00000053 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000053 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88481 -0.00001 0.00001 -0.00009 -0.00008 2.88473 R2 2.92310 0.00003 0.00007 0.00005 0.00012 2.92322 R3 2.07840 -0.00002 -0.00001 -0.00005 -0.00006 2.07834 R4 2.07466 0.00000 0.00001 0.00001 0.00002 2.07469 R5 2.88657 0.00003 0.00001 0.00006 0.00007 2.88664 R6 2.07414 0.00002 -0.00004 0.00010 0.00006 2.07420 R7 2.07279 0.00000 -0.00002 0.00000 -0.00003 2.07277 R8 2.86370 0.00005 -0.00009 0.00006 -0.00004 2.86367 R9 2.08418 -0.00001 -0.00006 -0.00001 -0.00007 2.08411 R10 2.07904 -0.00002 0.00002 -0.00004 -0.00003 2.07902 R11 2.56574 -0.00019 -0.00007 -0.00028 -0.00035 2.56539 R12 2.85626 -0.00004 0.00004 -0.00011 -0.00007 2.85620 R13 2.92604 -0.00003 0.00005 -0.00003 0.00002 2.92606 R14 2.78794 -0.00019 0.00006 0.00002 0.00007 2.78802 R15 2.92484 0.00008 -0.00002 0.00020 0.00018 2.92502 R16 2.92413 0.00004 -0.00011 0.00001 -0.00010 2.92403 R17 2.06873 0.00004 0.00002 0.00007 0.00010 2.06883 R18 2.07201 -0.00001 0.00001 -0.00003 -0.00001 2.07200 R19 2.07261 -0.00001 -0.00003 0.00000 -0.00003 2.07259 R20 2.06988 0.00000 -0.00002 0.00006 0.00003 2.06991 R21 2.07007 -0.00003 0.00001 -0.00005 -0.00005 2.07003 R22 2.07388 -0.00003 0.00000 -0.00008 -0.00009 2.07379 R23 2.55883 -0.00006 -0.00008 -0.00019 -0.00027 2.55856 R24 2.05536 -0.00001 -0.00002 0.00001 -0.00001 2.05535 R25 2.75118 0.00014 0.00020 0.00022 0.00042 2.75160 R26 2.05757 0.00010 -0.00003 0.00023 0.00019 2.05776 R27 2.85226 0.00003 -0.00020 0.00020 0.00000 2.85225 R28 2.58282 -0.00007 -0.00027 0.00002 -0.00025 2.58257 R29 2.06136 -0.00002 0.00009 -0.00017 -0.00008 2.06128 R30 2.07362 -0.00002 -0.00004 -0.00006 -0.00010 2.07353 R31 2.07346 0.00002 0.00002 0.00008 0.00010 2.07356 R32 2.71786 0.00007 0.00007 0.00020 0.00027 2.71813 R33 2.06112 0.00001 0.00003 0.00000 0.00003 2.06115 R34 2.56397 -0.00002 -0.00012 -0.00008 -0.00020 2.56377 R35 2.04677 0.00002 0.00011 -0.00001 0.00010 2.04687 R36 2.76086 0.00012 0.00012 0.00025 0.00037 2.76123 R37 2.06250 -0.00001 0.00002 -0.00002 -0.00001 2.06249 R38 2.57165 -0.00006 -0.00016 -0.00013 -0.00030 2.57135 R39 2.86887 0.00003 -0.00007 0.00001 -0.00006 2.86881 R40 2.77726 0.00000 0.00011 0.00017 0.00027 2.77754 R41 2.05202 -0.00002 -0.00002 -0.00002 -0.00004 2.05198 R42 2.30486 0.00003 -0.00012 0.00001 -0.00011 2.30475 R43 2.57384 -0.00007 -0.00009 -0.00016 -0.00025 2.57360 R44 1.84370 -0.00005 -0.00003 -0.00004 -0.00007 1.84363 R45 2.07380 -0.00004 -0.00008 -0.00011 -0.00019 2.07360 R46 2.06538 0.00001 -0.00001 0.00003 0.00002 2.06540 R47 2.07532 -0.00002 0.00005 0.00001 0.00005 2.07538 R48 2.06226 -0.00002 0.00004 -0.00013 -0.00009 2.06217 R49 2.07790 -0.00002 -0.00006 -0.00004 -0.00009 2.07781 R50 2.07683 0.00001 -0.00001 0.00006 0.00005 2.07689 A1 1.96897 -0.00002 0.00026 -0.00015 0.00011 1.96908 A2 1.89421 -0.00002 0.00007 0.00008 0.00015 1.89436 A3 1.93783 0.00002 -0.00007 -0.00018 -0.00025 1.93758 A4 1.90141 0.00002 -0.00019 0.00031 0.00012 1.90153 A5 1.89940 0.00000 -0.00004 -0.00012 -0.00016 1.89924 A6 1.85846 0.00000 -0.00005 0.00009 0.00004 1.85850 A7 1.90581 0.00001 0.00022 0.00018 0.00040 1.90622 A8 1.92297 0.00001 -0.00002 0.00004 0.00003 1.92300 A9 1.93211 -0.00001 -0.00008 -0.00020 -0.00028 1.93183 A10 1.91659 -0.00002 -0.00010 -0.00002 -0.00012 1.91647 A11 1.92598 0.00001 0.00006 -0.00003 0.00003 1.92601 A12 1.86011 0.00000 -0.00009 0.00002 -0.00007 1.86003 A13 1.98650 -0.00003 -0.00003 -0.00001 -0.00005 1.98645 A14 1.91833 0.00001 0.00015 -0.00003 0.00012 1.91844 A15 1.92811 0.00000 -0.00007 -0.00004 -0.00011 1.92800 A16 1.89689 0.00000 0.00002 -0.00017 -0.00015 1.89674 A17 1.89496 0.00002 -0.00003 0.00023 0.00020 1.89517 A18 1.83240 0.00000 -0.00003 0.00002 -0.00001 1.83239 A19 2.14280 0.00000 0.00013 -0.00004 0.00010 2.14290 A20 1.96405 0.00014 0.00003 0.00030 0.00033 1.96438 A21 2.17573 -0.00014 -0.00016 -0.00027 -0.00043 2.17530 A22 2.13791 0.00007 0.00006 0.00020 0.00026 2.13817 A23 2.13872 -0.00019 0.00003 -0.00049 -0.00045 2.13827 A24 2.00655 0.00011 -0.00009 0.00028 0.00019 2.00674 A25 1.94050 -0.00003 0.00000 -0.00018 -0.00018 1.94032 A26 1.86877 0.00005 -0.00024 0.00044 0.00020 1.86897 A27 1.92020 -0.00002 0.00013 -0.00032 -0.00019 1.92001 A28 1.93766 -0.00003 0.00003 -0.00006 -0.00003 1.93762 A29 1.90629 0.00004 0.00008 0.00008 0.00016 1.90646 A30 1.88957 -0.00001 -0.00001 0.00005 0.00004 1.88961 A31 1.96668 -0.00003 0.00010 -0.00017 -0.00007 1.96661 A32 1.94281 0.00005 0.00011 0.00024 0.00035 1.94317 A33 1.91186 -0.00002 0.00001 -0.00009 -0.00008 1.91178 A34 1.89002 -0.00001 -0.00003 -0.00002 -0.00005 1.88997 A35 1.86754 0.00002 -0.00016 0.00004 -0.00011 1.86743 A36 1.88154 -0.00001 -0.00006 0.00000 -0.00006 1.88148 A37 1.94876 -0.00001 0.00011 -0.00013 -0.00003 1.94873 A38 1.93686 0.00005 -0.00014 0.00035 0.00021 1.93707 A39 1.92995 0.00000 0.00014 -0.00014 0.00001 1.92996 A40 1.87327 0.00000 -0.00009 0.00022 0.00013 1.87339 A41 1.88687 -0.00002 -0.00006 -0.00029 -0.00035 1.88652 A42 1.88570 -0.00002 0.00003 0.00000 0.00003 1.88572 A43 2.19866 -0.00018 0.00034 -0.00074 -0.00040 2.19826 A44 2.02788 0.00004 -0.00034 0.00018 -0.00016 2.02771 A45 2.05498 0.00014 0.00000 0.00056 0.00056 2.05554 A46 2.20240 0.00002 -0.00004 -0.00008 -0.00012 2.20228 A47 2.06648 -0.00005 0.00034 -0.00016 0.00017 2.06666 A48 2.01414 0.00003 -0.00030 0.00024 -0.00006 2.01408 A49 2.06730 -0.00004 0.00014 -0.00048 -0.00034 2.06696 A50 2.06126 0.00002 0.00010 -0.00009 0.00001 2.06127 A51 2.15462 0.00001 -0.00024 0.00057 0.00033 2.15495 A52 1.96831 0.00001 -0.00005 0.00027 0.00022 1.96853 A53 1.93392 0.00005 0.00000 0.00020 0.00020 1.93413 A54 1.93171 -0.00002 -0.00004 -0.00010 -0.00014 1.93157 A55 1.88305 -0.00002 -0.00011 -0.00013 -0.00024 1.88281 A56 1.87815 0.00000 0.00010 -0.00002 0.00009 1.87824 A57 1.86457 -0.00002 0.00010 -0.00025 -0.00015 1.86441 A58 2.22922 -0.00002 -0.00008 0.00040 0.00032 2.22954 A59 2.04013 0.00004 0.00019 0.00000 0.00020 2.04034 A60 2.01383 -0.00002 -0.00012 -0.00041 -0.00052 2.01331 A61 2.14177 0.00001 -0.00007 0.00009 0.00001 2.14178 A62 2.07108 -0.00001 0.00000 0.00009 0.00009 2.07117 A63 2.07023 0.00000 0.00007 -0.00017 -0.00010 2.07013 A64 2.23380 -0.00006 0.00003 -0.00060 -0.00057 2.23323 A65 2.04731 0.00003 0.00007 0.00023 0.00030 2.04762 A66 1.99562 0.00003 -0.00016 0.00028 0.00011 1.99573 A67 2.26452 -0.00006 0.00001 -0.00048 -0.00047 2.26405 A68 1.97029 0.00000 -0.00019 0.00015 -0.00003 1.97026 A69 2.04837 0.00006 0.00018 0.00033 0.00051 2.04887 A70 2.32236 -0.00012 -0.00017 -0.00059 -0.00076 2.32159 A71 2.04542 0.00008 0.00023 0.00033 0.00056 2.04598 A72 1.91395 0.00005 -0.00007 0.00025 0.00018 1.91413 A73 2.13471 0.00000 0.00004 0.00000 0.00004 2.13475 A74 2.04187 -0.00012 -0.00025 -0.00034 -0.00059 2.04128 A75 2.10596 0.00012 0.00019 0.00032 0.00052 2.10647 A76 1.82310 -0.00006 0.00008 -0.00009 -0.00002 1.82309 A77 1.93606 0.00002 0.00031 0.00023 0.00054 1.93660 A78 1.95738 0.00001 0.00000 -0.00003 -0.00003 1.95735 A79 1.92354 -0.00001 -0.00034 -0.00016 -0.00050 1.92304 A80 1.89470 -0.00001 0.00014 0.00005 0.00019 1.89490 A81 1.86122 0.00001 0.00003 0.00009 0.00011 1.86133 A82 1.88769 -0.00001 -0.00014 -0.00017 -0.00031 1.88738 A83 1.97380 0.00005 -0.00010 0.00035 0.00024 1.97405 A84 1.94744 -0.00010 0.00015 -0.00063 -0.00048 1.94696 A85 1.91140 0.00001 0.00005 0.00000 0.00005 1.91145 A86 1.88309 0.00001 -0.00002 0.00011 0.00009 1.88319 A87 1.89226 -0.00001 -0.00005 -0.00002 -0.00007 1.89218 A88 1.85101 0.00005 -0.00003 0.00020 0.00017 1.85118 D1 -1.07623 0.00001 0.00062 -0.00003 0.00059 -1.07564 D2 1.03011 0.00000 0.00062 0.00009 0.00072 1.03083 D3 3.08319 0.00000 0.00045 0.00002 0.00047 3.08366 D4 1.03257 0.00001 0.00060 0.00032 0.00092 1.03349 D5 3.13891 0.00000 0.00060 0.00044 0.00104 3.13995 D6 -1.09120 0.00000 0.00043 0.00037 0.00080 -1.09040 D7 3.06950 0.00001 0.00053 0.00038 0.00091 3.07041 D8 -1.10734 0.00000 0.00054 0.00050 0.00104 -1.10631 D9 0.94574 0.00000 0.00037 0.00042 0.00079 0.94653 D10 0.75354 -0.00001 -0.00069 0.00067 -0.00002 0.75352 D11 2.87286 -0.00003 -0.00081 0.00077 -0.00004 2.87282 D12 -1.36060 -0.00002 -0.00088 0.00091 0.00002 -1.36058 D13 -1.35115 0.00001 -0.00082 0.00046 -0.00036 -1.35152 D14 0.76817 -0.00001 -0.00094 0.00055 -0.00038 0.76778 D15 2.81789 0.00000 -0.00101 0.00069 -0.00032 2.81757 D16 2.91238 0.00000 -0.00063 0.00024 -0.00039 2.91200 D17 -1.25148 -0.00002 -0.00075 0.00034 -0.00041 -1.25189 D18 0.79825 -0.00001 -0.00082 0.00048 -0.00035 0.79790 D19 0.79733 0.00000 -0.00033 -0.00039 -0.00072 0.79661 D20 -1.33482 0.00001 -0.00044 -0.00014 -0.00058 -1.33540 D21 2.93435 0.00001 -0.00045 -0.00013 -0.00057 2.93377 D22 -1.31290 -0.00001 -0.00038 -0.00055 -0.00094 -1.31384 D23 2.83814 0.00000 -0.00050 -0.00030 -0.00080 2.83734 D24 0.82411 0.00000 -0.00050 -0.00028 -0.00079 0.82333 D25 2.92480 -0.00001 -0.00025 -0.00054 -0.00079 2.92401 D26 0.79265 0.00001 -0.00036 -0.00029 -0.00065 0.79200 D27 -1.22137 0.00000 -0.00037 -0.00027 -0.00064 -1.22202 D28 -0.24523 0.00000 0.00004 0.00012 0.00016 -0.24508 D29 2.93202 0.00000 0.00002 0.00030 0.00032 2.93234 D30 1.89870 -0.00001 0.00022 -0.00006 0.00016 1.89886 D31 -1.20724 -0.00001 0.00020 0.00012 0.00033 -1.20691 D32 -2.40037 0.00000 0.00018 0.00000 0.00018 -2.40020 D33 0.77688 0.00000 0.00016 0.00018 0.00034 0.77722 D34 -0.07997 0.00001 -0.00007 0.00074 0.00067 -0.07929 D35 3.05728 0.00001 0.00026 -0.00001 0.00026 3.05754 D36 3.02158 0.00002 -0.00004 0.00055 0.00051 3.02209 D37 -0.12435 0.00001 0.00029 -0.00020 0.00009 -0.12427 D38 2.85407 0.00001 -0.00049 -0.00007 -0.00056 2.85352 D39 -1.30229 -0.00001 -0.00048 -0.00014 -0.00062 -1.30291 D40 0.74168 -0.00001 -0.00039 -0.00027 -0.00067 0.74101 D41 -0.25107 0.00000 -0.00051 0.00011 -0.00040 -0.25147 D42 1.87575 -0.00002 -0.00050 0.00004 -0.00046 1.87529 D43 -2.36346 -0.00002 -0.00042 -0.00009 -0.00051 -2.36397 D44 -0.17352 0.00000 0.00041 -0.00111 -0.00071 -0.17423 D45 -2.25207 -0.00003 0.00069 -0.00150 -0.00082 -2.25288 D46 1.94875 -0.00003 0.00062 -0.00158 -0.00095 1.94780 D47 2.97211 0.00000 0.00010 -0.00042 -0.00032 2.97180 D48 0.89357 -0.00002 0.00038 -0.00081 -0.00043 0.89314 D49 -1.18880 -0.00002 0.00032 -0.00088 -0.00056 -1.18936 D50 -0.81338 0.00002 0.00116 -0.00199 -0.00083 -0.81421 D51 2.39200 0.00000 0.00124 -0.00211 -0.00087 2.39113 D52 2.32417 0.00001 0.00147 -0.00268 -0.00122 2.32295 D53 -0.75364 0.00000 0.00155 -0.00281 -0.00126 -0.75490 D54 2.95397 0.00001 -0.00124 0.00120 -0.00003 2.95394 D55 -1.20195 0.00001 -0.00111 0.00122 0.00011 -1.20184 D56 0.87723 0.00002 -0.00111 0.00132 0.00020 0.87744 D57 -1.20810 -0.00001 -0.00137 0.00122 -0.00015 -1.20825 D58 0.91916 -0.00001 -0.00125 0.00124 -0.00001 0.91915 D59 2.99834 0.00000 -0.00125 0.00134 0.00009 2.99843 D60 0.88426 0.00001 -0.00125 0.00131 0.00006 0.88432 D61 3.01152 0.00001 -0.00113 0.00133 0.00020 3.01172 D62 -1.19248 0.00002 -0.00113 0.00143 0.00030 -1.19219 D63 1.02343 -0.00004 -0.00249 -0.00003 -0.00252 1.02091 D64 3.11258 -0.00002 -0.00263 0.00039 -0.00224 3.11034 D65 -1.07826 -0.00001 -0.00258 0.00052 -0.00206 -1.08032 D66 -1.11108 -0.00002 -0.00262 0.00034 -0.00228 -1.11336 D67 0.97807 0.00001 -0.00276 0.00077 -0.00199 0.97608 D68 3.07042 0.00001 -0.00272 0.00090 -0.00182 3.06860 D69 3.06020 0.00000 -0.00271 0.00034 -0.00236 3.05784 D70 -1.13384 0.00002 -0.00284 0.00077 -0.00208 -1.13592 D71 0.95850 0.00003 -0.00280 0.00090 -0.00190 0.95660 D72 -3.12726 0.00001 0.00006 0.00046 0.00052 -3.12674 D73 -0.00579 0.00002 -0.00031 0.00067 0.00035 -0.00544 D74 -0.05034 0.00002 -0.00003 0.00056 0.00053 -0.04980 D75 3.07113 0.00003 -0.00041 0.00078 0.00037 3.07150 D76 -0.01091 -0.00003 -0.00080 -0.00076 -0.00157 -0.01248 D77 3.13020 -0.00004 -0.00129 -0.00146 -0.00274 3.12746 D78 -3.13290 -0.00004 -0.00044 -0.00097 -0.00141 -3.13431 D79 0.00821 -0.00005 -0.00093 -0.00166 -0.00258 0.00563 D80 3.10953 0.00002 0.00413 0.00497 0.00909 3.11862 D81 -1.06072 0.00003 0.00395 0.00513 0.00908 -1.05164 D82 1.00448 0.00003 0.00405 0.00488 0.00893 1.01341 D83 -0.03156 0.00003 0.00464 0.00570 0.01033 -0.02123 D84 2.08138 0.00004 0.00446 0.00586 0.01032 2.09170 D85 -2.13660 0.00004 0.00456 0.00561 0.01017 -2.12643 D86 -3.14143 -0.00001 -0.00044 0.00028 -0.00016 -3.14158 D87 -0.00203 0.00002 0.00014 0.00079 0.00092 -0.00111 D88 -0.00034 -0.00002 -0.00094 -0.00045 -0.00139 -0.00173 D89 3.13906 0.00001 -0.00037 0.00006 -0.00031 3.13874 D90 -3.12580 0.00002 0.00017 0.00058 0.00075 -3.12505 D91 -0.00030 0.00003 0.00030 0.00082 0.00112 0.00082 D92 0.01796 -0.00001 -0.00039 0.00008 -0.00031 0.01765 D93 -3.13973 0.00000 -0.00026 0.00032 0.00006 -3.13967 D94 3.06272 -0.00002 -0.00105 -0.00061 -0.00167 3.06106 D95 0.05071 0.00000 -0.00045 0.00034 -0.00011 0.05060 D96 -0.06278 -0.00003 -0.00118 -0.00086 -0.00204 -0.06481 D97 -3.07479 -0.00001 -0.00058 0.00009 -0.00048 -3.07527 D98 0.61423 0.00004 0.00003 0.00301 0.00304 0.61727 D99 -2.52643 0.00005 0.00000 0.00306 0.00306 -2.52338 D100 -2.65373 0.00001 -0.00054 0.00208 0.00154 -2.65218 D101 0.48880 0.00002 -0.00057 0.00213 0.00156 0.49035 D102 0.14367 0.00001 0.00064 0.00088 0.00153 0.14520 D103 -3.06304 0.00001 0.00040 0.00067 0.00107 -3.06196 D104 -2.99888 0.00000 0.00068 0.00083 0.00152 -2.99737 D105 0.07759 0.00000 0.00044 0.00062 0.00106 0.07865 D106 1.03002 0.00000 -0.00231 -0.00246 -0.00477 1.02525 D107 -3.13133 0.00000 -0.00190 -0.00226 -0.00416 -3.13549 D108 -1.02722 -0.00002 -0.00232 -0.00261 -0.00493 -1.03215 D109 -2.11077 0.00000 -0.00234 -0.00242 -0.00476 -2.11552 D110 0.01107 0.00001 -0.00194 -0.00221 -0.00415 0.00692 D111 2.11518 -0.00001 -0.00235 -0.00256 -0.00491 2.11026 D112 -3.09973 -0.00001 -0.00033 0.00058 0.00025 -3.09948 D113 0.08063 0.00003 0.00010 0.00095 0.00105 0.08168 D114 0.10337 -0.00001 -0.00011 0.00077 0.00066 0.10403 D115 -2.99946 0.00003 0.00032 0.00114 0.00147 -2.99800 D116 3.08093 -0.00002 0.00029 -0.00022 0.00007 3.08100 D117 -0.02258 0.00002 0.00072 0.00015 0.00087 -0.02171 Item Value Threshold Converged? Maximum Force 0.000191 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.023307 0.001800 NO RMS Displacement 0.003217 0.001200 NO Predicted change in Energy=-2.067725D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074579 -0.186274 0.047993 2 6 0 0.210327 -0.440074 1.526070 3 6 0 1.720511 -0.432387 1.755593 4 6 0 2.436572 0.718469 1.077960 5 6 0 1.853450 1.486390 0.122346 6 6 0 0.439040 1.190910 -0.434153 7 6 0 0.447263 1.156846 -1.981609 8 1 0 0.615782 2.143689 -2.424646 9 1 0 1.215870 0.473371 -2.361501 10 1 0 -0.525108 0.803713 -2.345875 11 6 0 -0.531236 2.306891 0.021247 12 1 0 -0.644476 2.324321 1.110589 13 1 0 -0.166039 3.293242 -0.284806 14 1 0 -1.524146 2.159409 -0.422236 15 6 0 2.517480 2.668393 -0.459552 16 6 0 3.152160 3.644322 0.231730 17 6 0 3.794011 4.821572 -0.335983 18 6 0 3.782065 4.993721 -1.835432 19 1 0 4.267037 5.915724 -2.158721 20 1 0 4.290024 4.155229 -2.328275 21 1 0 2.752772 5.009064 -2.215363 22 6 0 4.374571 5.714313 0.520556 23 6 0 5.058955 6.935214 0.188989 24 6 0 5.616902 7.741047 1.127035 25 6 0 6.412281 8.948540 0.916391 26 6 0 6.298076 9.909054 -0.040625 27 6 0 5.290319 10.177912 -1.076231 28 8 0 5.405853 11.090561 -1.876980 29 8 0 4.181940 9.386566 -1.079318 30 1 0 3.622384 9.753949 -1.789062 31 1 0 7.052534 10.689903 -0.053287 32 6 0 7.519625 9.112490 1.941849 33 1 0 8.201052 8.252588 1.924558 34 1 0 8.102736 10.022047 1.776753 35 1 0 7.095303 9.157354 2.953816 36 1 0 5.573269 7.406370 2.164962 37 1 0 5.145019 7.216043 -0.853584 38 1 0 4.317881 5.485024 1.585389 39 1 0 3.183678 3.573244 1.317871 40 1 0 2.434087 2.783321 -1.537890 41 6 0 3.864354 0.871124 1.549730 42 1 0 4.470898 1.489412 0.885905 43 1 0 3.912250 1.309242 2.557063 44 1 0 4.333672 -0.119711 1.626393 45 1 0 2.159392 -1.379698 1.400222 46 1 0 1.945860 -0.400521 2.831964 47 1 0 -0.263359 0.335496 2.141603 48 1 0 -0.219064 -1.397837 1.844535 49 1 0 0.412533 -0.975877 -0.542630 50 1 0 -1.149531 -0.257233 -0.163611 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526531 0.000000 3 C 2.489743 1.527546 0.000000 4 C 2.860992 2.549351 1.515388 0.000000 5 C 2.553553 2.895093 2.523267 1.357546 0.000000 6 C 1.546902 2.560253 3.012017 2.549474 1.548404 7 C 2.489091 3.861361 4.255996 3.675662 2.551978 8 H 3.466882 4.737972 5.032990 4.196996 2.907066 9 H 2.811770 4.118095 4.245648 3.657878 2.757211 10 H 2.629382 4.132775 4.836609 4.527853 3.495097 11 C 2.534783 3.218731 3.947400 3.528118 2.523920 12 H 2.785136 2.923217 3.688988 3.474577 2.813964 13 H 3.496591 4.166362 4.647861 3.906427 2.740224 14 H 2.797246 3.682609 4.689152 4.473721 3.486787 15 C 3.889151 4.350658 3.893182 2.484491 1.475355 16 C 5.011893 5.197306 4.581630 3.128704 2.520968 17 C 6.339712 6.632869 6.023137 4.547233 3.885779 18 C 6.727061 7.320051 6.825549 5.345651 4.455763 19 H 7.807279 8.392303 7.880683 6.390474 5.536033 20 H 6.598868 7.253738 6.657822 5.181606 4.366364 21 H 6.333106 7.082051 6.814942 5.418040 4.322371 22 C 7.405078 7.498564 6.808177 5.387485 4.938619 23 C 8.780014 8.927030 8.238993 6.805519 6.322135 24 C 9.818335 9.814327 9.076451 7.709312 7.368425 25 C 11.237362 11.268630 10.522298 9.141468 8.780497 26 C 11.938771 12.108662 11.451022 10.031416 9.524838 27 C 11.724435 12.054871 11.547346 10.112639 9.422909 28 O 12.684938 13.096938 12.631534 11.186089 10.433454 29 O 10.536985 10.914422 10.512240 9.101432 8.323379 30 H 10.763380 11.249460 10.951856 9.553317 8.668053 31 H 13.003739 13.160036 12.466268 11.046100 10.571943 32 C 12.154244 12.035373 11.170008 9.851057 9.673341 33 H 11.967538 11.814096 10.837654 9.524122 9.451002 34 H 13.193442 13.107591 12.248609 10.915599 10.707384 35 H 12.130722 11.897562 11.058357 9.820254 9.712771 36 H 9.696803 9.525545 8.743994 7.466489 7.283920 37 H 9.102272 9.414355 8.776875 7.299659 6.679505 38 H 7.336274 7.209876 6.464600 5.149452 4.919653 39 H 5.134473 4.999089 4.286903 2.960653 2.748408 40 H 4.198443 4.972246 4.658003 3.332610 2.185303 41 C 4.346090 3.882231 2.517456 1.511434 2.541596 42 H 4.916440 4.720720 3.466165 2.183969 2.726548 43 H 4.942348 4.222237 2.911931 2.171263 3.193412 44 H 4.682783 4.136988 2.634970 2.145300 3.315602 45 H 2.871135 2.167392 1.102862 2.140791 3.152940 46 H 3.446530 2.172326 1.100169 2.137631 3.303181 47 H 2.165892 1.097620 2.162034 2.927052 3.143699 48 H 2.171710 1.096861 2.168399 3.481205 3.947153 49 H 1.099812 2.146507 2.699633 3.097395 2.929368 50 H 1.097876 2.176618 3.457046 3.918370 3.484234 6 7 8 9 10 6 C 0.000000 7 C 1.547853 0.000000 8 H 2.213840 1.094778 0.000000 9 H 2.198408 1.096455 1.775966 0.000000 10 H 2.175818 1.096766 1.761638 1.772110 0.000000 11 C 1.547333 2.508285 2.706414 3.477307 2.804076 12 H 2.201103 3.480888 3.757495 4.352276 3.778046 13 H 2.192767 2.796331 2.551791 3.764839 3.251875 14 H 2.189117 2.706146 2.930731 3.756482 2.556633 15 C 2.550199 2.981146 2.784486 3.182722 4.036407 16 C 3.718017 4.289857 3.967549 4.530893 5.313699 17 C 4.944408 5.228673 4.651313 5.445768 6.231985 18 C 5.253644 5.085655 4.300605 5.224526 6.030626 19 H 6.320725 6.104831 5.256485 6.242592 7.009446 20 H 5.215838 4.886439 4.189944 4.796624 5.866725 21 H 4.806700 4.495508 3.580628 4.791235 5.333526 22 C 6.071330 6.515757 5.962556 6.763957 7.505816 23 C 7.397902 7.705112 7.037869 7.939126 8.671943 24 C 8.494224 8.929755 8.303978 9.184665 9.895048 25 C 9.883542 10.231830 9.542952 10.467844 11.185166 26 C 10.511385 10.705166 9.913270 10.965738 11.609361 27 C 10.232956 10.278839 9.392458 10.603357 11.104359 28 O 11.169336 11.103029 10.163229 11.424335 11.883408 29 O 9.032957 9.082413 8.184538 9.480855 9.870452 30 H 9.235535 9.166715 8.207295 9.604589 9.880205 31 H 11.580770 11.757007 10.958691 11.990497 12.665440 32 C 10.887217 11.344783 10.737482 11.527815 12.334426 33 H 10.755447 11.212892 10.666327 11.299526 12.242066 34 H 11.899972 12.301356 11.652243 12.479234 13.282072 35 H 10.920092 11.513600 10.959176 11.757206 12.487622 36 H 8.470398 9.084412 8.563702 9.356402 10.056486 37 H 7.656657 7.749531 6.979327 7.948311 8.688800 38 H 6.128897 6.814565 6.399253 7.093454 7.798978 39 H 4.034618 4.920723 4.758587 5.198005 5.903256 40 H 2.781047 2.605720 2.121721 2.738294 3.650825 41 C 3.971250 4.922246 5.288507 4.740295 5.869212 42 H 4.252944 4.952058 5.123450 4.708842 5.989546 43 H 4.585255 5.712171 6.031618 5.671103 6.632081 44 H 4.596927 5.454490 5.946142 5.096640 6.343451 45 H 3.596188 4.560946 5.424629 4.298216 5.099712 46 H 3.933278 5.276521 5.989496 5.316827 5.862241 47 H 2.803501 4.263858 4.989297 4.741843 4.519425 48 H 3.511001 4.648631 5.609392 4.821948 4.743418 49 H 2.169662 2.573008 3.648970 2.460479 2.701444 50 H 2.166534 2.802585 3.740726 3.310532 2.505551 11 12 13 14 15 11 C 0.000000 12 H 1.095351 0.000000 13 H 1.095411 1.764890 0.000000 14 H 1.097405 1.774984 1.774519 0.000000 15 C 3.107494 3.547068 2.760842 4.073720 0.000000 16 C 3.924339 4.114516 3.376464 4.949796 1.353930 17 C 5.015874 5.294242 4.245045 5.947886 2.506188 18 C 5.410257 5.949706 4.569858 6.179508 2.983181 19 H 6.387438 6.907208 5.480979 7.117801 4.061192 20 H 5.672844 6.287074 4.977478 6.435904 2.974007 21 H 4.805088 5.459953 3.897506 5.443148 2.935468 22 C 5.993895 6.085312 5.208391 6.951336 3.699598 23 C 7.259460 7.391807 6.386627 8.155926 5.008539 24 C 8.279639 8.279253 7.430926 9.195079 6.152681 25 C 9.650141 9.680693 8.757829 10.529535 7.516844 26 C 10.219405 10.346618 9.252750 11.017704 8.178972 27 C 9.851291 10.083792 8.820254 10.543293 8.028811 28 O 10.770569 11.062504 9.714895 11.397659 9.015803 29 O 8.575959 8.829796 7.527601 9.231629 6.948984 30 H 8.717136 9.045078 7.639089 9.275345 7.293388 31 H 11.304602 11.427228 10.337891 12.102268 9.223686 32 C 10.715468 10.650013 9.893992 11.650066 8.503797 33 H 10.734373 10.679432 9.974197 11.713827 8.316862 34 H 11.711145 11.671010 10.858153 12.622737 9.501177 35 H 10.662688 10.487707 9.879452 11.604476 8.643735 36 H 8.238033 8.099338 7.473877 9.197689 6.218870 37 H 7.555460 7.829762 6.627158 8.380536 5.266910 38 H 6.005083 5.902582 5.329829 7.015665 3.918755 39 H 4.133458 4.032064 3.723920 5.214452 2.102810 40 H 3.383938 4.086891 2.931024 4.159515 1.087646 41 C 4.870206 4.757539 5.047400 5.880838 3.013546 42 H 5.141717 5.187929 5.111316 6.172575 2.648791 43 H 5.212508 4.887374 5.352094 6.257268 3.590632 44 H 5.668529 5.569678 5.962242 6.610999 3.927245 45 H 4.767808 4.654603 5.484826 5.423568 4.469232 46 H 4.622361 4.134942 5.274302 5.402222 4.536415 47 H 2.907588 2.272370 3.826904 3.389619 4.465589 48 H 4.140874 3.817606 5.152002 4.415369 5.415876 49 H 3.461968 3.839493 4.315854 3.687172 4.209324 50 H 2.644086 2.922856 3.686165 2.459142 4.700408 16 17 18 19 20 16 C 0.000000 17 C 1.456086 0.000000 18 C 2.547708 1.509347 0.000000 19 H 3.480872 2.177911 1.090781 0.000000 20 H 2.847698 2.158535 1.097263 1.768791 0.000000 21 H 2.830246 2.156710 1.097281 1.765854 1.762080 22 C 2.421275 1.366637 2.533969 2.688988 3.248651 23 C 3.803639 2.518564 3.081903 2.679223 3.828341 24 C 4.864121 3.739877 4.437413 3.993761 5.153432 25 C 6.263536 5.045359 5.489186 4.822485 6.165036 26 C 7.015543 5.678033 5.806216 4.955616 6.509388 27 C 6.997877 5.610462 5.452252 4.514990 6.232249 28 O 8.060537 6.653790 6.309506 5.306148 7.039004 29 O 5.979353 4.641358 4.475343 3.635807 5.379449 30 H 6.452306 5.144826 4.763132 3.909501 5.664112 31 H 8.058186 6.718274 6.805770 5.914781 7.450437 32 C 7.204174 6.122148 6.723204 6.132969 7.296487 33 H 7.042236 6.025274 6.654711 6.132745 7.083155 34 H 8.220139 7.076278 7.549844 6.860206 8.112188 35 H 7.304221 6.365557 7.158931 6.681713 7.796880 36 H 4.873619 4.012688 5.003243 4.756311 5.692611 37 H 4.231617 2.797611 2.785747 2.040849 3.503472 38 H 2.565051 2.099114 3.497213 3.769144 4.133509 39 H 1.088921 2.160107 3.509864 4.329846 3.854490 40 H 2.094876 2.729183 2.606040 3.681995 2.439537 41 C 3.151979 4.378002 5.334969 6.273974 5.099555 42 H 2.609722 3.613098 4.490027 5.376201 4.179742 43 H 3.381938 4.551939 5.734661 6.601830 5.666469 44 H 4.184376 5.344009 6.199653 7.124465 5.823780 45 H 5.252784 6.643955 7.329597 8.386383 7.005476 46 H 4.957533 6.381364 7.365737 8.377932 7.271728 47 H 5.124619 6.536479 7.340390 8.375931 7.436630 48 H 6.276118 7.716247 8.390661 9.467805 8.281350 49 H 5.426917 6.714723 6.975756 8.059970 6.674706 50 H 5.820908 7.089610 7.395143 8.451335 7.331053 21 22 23 24 25 21 H 0.000000 22 C 3.257739 0.000000 23 C 3.848304 1.438374 0.000000 24 C 5.180598 2.453335 1.356687 0.000000 25 C 6.222489 3.843068 2.532605 1.461178 0.000000 26 C 6.427175 4.648726 3.229840 2.554934 1.360702 27 C 5.869733 4.828255 3.488467 3.301417 2.596285 28 O 6.643639 5.976267 4.653544 4.504209 3.661157 29 O 4.742957 4.010255 2.896012 3.104005 3.024755 30 H 4.842716 4.713680 3.731178 4.066140 3.968839 31 H 7.445432 5.679549 4.258021 3.485679 2.093453 32 C 7.539456 4.843454 3.723969 2.482969 1.518109 33 H 7.572525 4.801668 3.823669 2.752371 2.168052 34 H 8.348000 5.833851 4.616723 3.435763 2.179513 35 H 7.923780 5.017735 4.090096 2.743852 2.158986 36 H 5.734939 2.646508 2.095465 1.091423 2.154335 37 H 3.528179 2.176475 1.083158 2.102654 2.782142 38 H 4.137852 1.090713 2.145268 2.643327 4.102439 39 H 3.838098 2.576453 4.011718 4.829862 6.283221 40 H 2.348289 4.073499 5.206752 6.466156 7.736889 41 C 5.703865 4.977549 6.328655 7.102530 8.493392 42 H 4.995774 4.241762 5.521618 6.360377 7.707690 43 H 6.148911 4.875012 6.210818 6.805800 8.203708 44 H 6.600202 5.938046 7.236307 7.980448 9.330482 45 H 7.364837 7.483704 8.888887 9.757919 11.180056 46 H 7.442461 6.973696 8.395814 9.092219 10.536759 47 H 7.065581 7.284907 8.700346 9.510468 10.965849 48 H 8.146346 8.569543 10.001903 10.867037 12.324110 49 H 6.640351 7.847723 9.203796 10.288731 11.688446 50 H 6.868153 8.163525 9.507940 10.555702 11.962176 26 27 28 29 30 26 C 0.000000 27 C 1.469809 0.000000 28 O 2.358860 1.219621 0.000000 29 O 2.414521 1.361889 2.244510 0.000000 30 H 3.200065 1.862761 2.230475 0.975607 0.000000 31 H 1.085860 2.100941 2.489567 3.315379 3.956621 32 C 2.461077 3.900479 4.792103 4.510289 5.433199 33 H 3.197990 4.602605 5.506261 5.144165 6.083523 34 H 2.563674 4.009177 4.665262 4.892200 5.732404 35 H 3.188621 4.532194 5.470660 4.980602 5.908636 36 H 3.413706 4.273973 5.471617 4.047509 4.995136 37 H 3.040190 2.973778 4.015876 2.385298 3.103950 38 H 5.112449 5.482066 6.677853 4.726645 5.485832 39 H 7.189400 7.334255 8.464938 6.366927 6.931566 40 H 8.243075 7.940477 8.829304 6.846030 7.075649 41 C 9.494020 9.774730 10.888317 8.917707 9.492663 42 H 8.665299 8.944912 10.034427 8.143134 8.728001 43 H 9.294994 9.682624 10.842775 8.862232 9.501889 44 H 10.354418 10.689266 11.793786 9.884999 10.471888 45 H 12.109528 12.227587 13.296124 11.231708 11.673473 46 H 11.553394 11.762765 12.891496 10.774287 11.281750 47 H 11.809639 11.750360 12.804702 10.585693 10.920458 48 H 13.186081 13.148465 14.193288 12.009209 12.341883 49 H 12.384400 12.185423 13.126791 11.039777 11.268802 50 H 12.602991 12.296210 13.216698 11.057394 11.208793 31 32 33 34 35 31 H 0.000000 32 C 2.585918 0.000000 33 H 3.342374 1.097303 0.000000 34 H 2.213143 1.092964 1.778341 0.000000 35 H 3.375382 1.098244 1.760868 1.774287 0.000000 36 H 4.229710 2.597870 2.771123 3.659328 2.450474 37 H 4.043117 4.129129 4.258149 4.851847 4.697722 38 H 6.103634 4.851467 4.780529 5.911541 4.803402 39 H 8.215531 7.062084 6.887552 8.123716 7.011377 40 H 9.276214 8.833440 8.669447 9.773413 9.084638 41 C 10.447132 9.024127 8.569332 10.087359 9.004004 42 H 9.601873 8.277746 7.793163 9.316100 8.364275 43 H 10.230938 8.618719 8.185593 9.699589 8.478331 44 H 11.272147 9.771558 9.227184 10.820523 9.769984 45 H 13.104610 11.794552 11.382333 12.863316 11.739094 46 H 12.545928 11.061489 10.715741 12.151153 10.857467 47 H 12.866763 11.732449 11.591968 12.804450 11.516717 48 H 14.233458 13.052346 12.807632 14.130488 12.889628 49 H 13.432032 12.588031 12.325283 13.618851 12.631980 50 H 13.679394 12.937501 12.814480 13.965423 12.896902 36 37 38 39 40 36 H 0.000000 37 H 3.054708 0.000000 38 H 2.367165 3.103091 0.000000 39 H 4.595711 4.672479 2.238948 0.000000 40 H 6.703593 5.240845 4.539026 3.056343 0.000000 41 C 6.782944 6.904637 4.636274 2.796164 3.903274 42 H 6.153178 6.022836 4.059262 2.487144 3.420172 43 H 6.331484 6.931271 4.306488 2.681812 4.596358 44 H 7.646473 7.786004 5.604908 3.880154 4.695605 45 H 9.456974 9.374453 7.198456 5.058417 5.102811 46 H 8.634265 9.045990 6.466845 4.428937 5.428705 47 H 9.168644 9.250061 6.914823 4.800376 5.177522 48 H 10.543616 10.500103 8.247715 6.047121 5.996839 49 H 10.209129 9.465763 7.843689 5.642270 4.382783 50 H 10.457012 9.795268 8.119428 5.970263 4.896522 41 42 43 44 45 41 C 0.000000 42 H 1.091256 0.000000 43 H 1.099528 1.771248 0.000000 44 H 1.099041 1.776635 1.756602 0.000000 45 H 2.827622 3.720131 3.411919 2.523135 0.000000 46 H 2.634734 3.706051 2.620220 2.689591 1.747646 47 H 4.204192 5.032047 4.307726 4.648156 3.059618 48 H 4.680747 5.590252 4.990363 4.733772 2.419669 49 H 4.438970 4.958698 5.203641 4.562128 2.643722 50 H 5.417358 5.978417 5.956302 5.769622 3.828117 46 47 48 49 50 46 H 0.000000 47 H 2.428779 0.000000 48 H 2.580029 1.759163 0.000000 49 H 3.751002 3.062946 2.505099 0.000000 50 H 4.309924 2.539811 2.489859 1.760724 0.000000 Stoichiometry C20H28O2 Framework group C1[X(C20H28O2)] Deg. of freedom 144 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 -5.798253 -0.662735 -0.306039 2 6 0 -5.954430 0.700134 -0.975736 3 6 0 -5.230915 1.755948 -0.141962 4 6 0 -3.846202 1.336503 0.308632 5 6 0 -3.409245 0.052892 0.242734 6 6 0 -4.322563 -1.115179 -0.203377 7 6 0 -4.273583 -2.278774 0.816180 8 1 0 -3.307606 -2.793928 0.822660 9 1 0 -4.482693 -1.926944 1.833383 10 1 0 -5.033576 -3.025830 0.556923 11 6 0 -3.835931 -1.648649 -1.571894 12 1 0 -3.927930 -0.890539 -2.357131 13 1 0 -2.782210 -1.944361 -1.525495 14 1 0 -4.422081 -2.525633 -1.874589 15 6 0 -2.026989 -0.332835 0.585162 16 6 0 -0.900720 0.291169 0.166519 17 6 0 0.466002 -0.095401 0.487183 18 6 0 0.683343 -1.292019 1.381047 19 1 0 1.739332 -1.512772 1.542162 20 1 0 0.218450 -1.135184 2.362507 21 1 0 0.219030 -2.187521 0.949173 22 6 0 1.485420 0.646053 -0.040765 23 6 0 2.899413 0.451888 0.137684 24 6 0 3.827959 1.266507 -0.423384 25 6 0 5.277874 1.233064 -0.245424 26 6 0 6.109399 0.168682 -0.080601 27 6 0 5.908953 -1.284359 -0.174586 28 8 0 6.801779 -2.082013 0.057976 29 8 0 4.682576 -1.713259 -0.582977 30 1 0 4.768596 -2.683714 -0.634224 31 1 0 7.156770 0.381540 0.111225 32 6 0 5.905449 2.615371 -0.250940 33 1 0 5.482442 3.241656 0.544614 34 1 0 6.990203 2.575921 -0.123182 35 1 0 5.691254 3.124957 -1.199930 36 1 0 3.463957 2.124835 -0.990817 37 1 0 3.236982 -0.370074 0.757083 38 1 0 1.206022 1.487700 -0.675762 39 1 0 -1.000224 1.156302 -0.487232 40 1 0 -1.914504 -1.234653 1.182696 41 6 0 -3.047292 2.487911 0.874700 42 1 0 -2.181946 2.164126 1.455371 43 1 0 -2.689624 3.159980 0.081378 44 1 0 -3.691621 3.098343 1.522855 45 1 0 -5.830949 2.007514 0.748531 46 1 0 -5.146464 2.698169 -0.703620 47 1 0 -5.533997 0.674366 -1.989315 48 1 0 -7.014681 0.959742 -1.083339 49 1 0 -6.225695 -0.606221 0.705735 50 1 0 -6.368211 -1.432631 -0.842453 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6255458 0.0843143 0.0775962 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 386 symmetry adapted basis functions of A symmetry. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1680.3189591373 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 386 RedAO= T EigKep= 1.20D-03 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Initial guess from the checkpoint file: "/scratch/webmo-13362/379053/Gau-2543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000089 0.000019 -0.000017 Ang= 0.01 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -929.399484763 A.U. after 10 cycles NFock= 10 Conv=0.37D-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 ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000019409 -0.000004050 -0.000018697 2 6 0.000010460 -0.000001634 0.000000450 3 6 -0.000015494 -0.000006319 0.000031325 4 6 0.000061875 0.000033211 0.000022673 5 6 -0.000033069 0.000131869 -0.000044359 6 6 0.000029600 -0.000038631 0.000045014 7 6 0.000026423 0.000002031 -0.000039911 8 1 0.000022140 0.000015714 0.000019631 9 1 -0.000005871 0.000001306 0.000005720 10 1 -0.000007260 0.000000471 0.000011728 11 6 0.000001210 0.000059687 0.000002910 12 1 -0.000001832 -0.000006953 -0.000002709 13 1 -0.000030484 -0.000002445 -0.000001458 14 1 -0.000001195 -0.000003063 0.000002127 15 6 -0.000093638 -0.000145504 -0.000038358 16 6 0.000008895 0.000027471 0.000018467 17 6 0.000054216 0.000036033 0.000010187 18 6 0.000056152 -0.000040035 -0.000014441 19 1 0.000024566 0.000010667 0.000004447 20 1 -0.000022669 0.000007970 0.000001333 21 1 -0.000020674 0.000018332 -0.000000700 22 6 -0.000078129 0.000011712 0.000030591 23 6 0.000043089 -0.000015254 -0.000048620 24 6 -0.000042967 -0.000017446 0.000060550 25 6 0.000029937 -0.000001563 -0.000050728 26 6 -0.000005485 0.000073992 -0.000015646 27 6 -0.000020033 -0.000099813 0.000054444 28 8 0.000016281 0.000051703 -0.000060580 29 8 0.000005517 0.000003983 0.000004164 30 1 0.000004541 0.000006127 0.000004358 31 1 0.000000779 -0.000002796 0.000018622 32 6 -0.000005611 -0.000008562 0.000032904 33 1 0.000009667 -0.000001291 -0.000018481 34 1 0.000011567 0.000004751 -0.000004716 35 1 0.000015407 -0.000001400 -0.000008505 36 1 -0.000018741 0.000005612 -0.000003828 37 1 -0.000019932 -0.000001997 -0.000019619 38 1 -0.000006070 -0.000004011 -0.000001508 39 1 0.000020793 -0.000063602 0.000014047 40 1 0.000008590 -0.000007625 0.000000389 41 6 0.000019295 -0.000025183 -0.000016549 42 1 0.000005172 -0.000000839 0.000009196 43 1 -0.000016180 0.000026131 0.000003804 44 1 -0.000007996 0.000005035 0.000004595 45 1 -0.000008566 -0.000013991 -0.000023219 46 1 -0.000000178 -0.000012326 -0.000010347 47 1 0.000001841 0.000002403 0.000004307 48 1 0.000001311 -0.000006594 0.000011497 49 1 -0.000005210 -0.000007581 0.000019588 50 1 -0.000002634 0.000004294 -0.000006090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000145504 RMS 0.000031002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000126470 RMS 0.000021217 Search for a local minimum. Step number 15 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 DE= -2.97D-06 DEPred=-2.07D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.88D-02 DXNew= 3.3941D+00 8.6305D-02 Trust test= 1.44D+00 RLast= 2.88D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00163 0.00256 0.00261 0.00287 0.00409 Eigenvalues --- 0.00434 0.00663 0.00777 0.01079 0.01451 Eigenvalues --- 0.01748 0.01890 0.01955 0.02318 0.02436 Eigenvalues --- 0.02596 0.02640 0.02672 0.02762 0.02788 Eigenvalues --- 0.02794 0.02807 0.02823 0.02835 0.02864 Eigenvalues --- 0.02907 0.02943 0.03009 0.03284 0.03421 Eigenvalues --- 0.04229 0.04727 0.04853 0.05221 0.05223 Eigenvalues --- 0.05397 0.05460 0.05567 0.05812 0.05872 Eigenvalues --- 0.06481 0.06768 0.06851 0.06871 0.06934 Eigenvalues --- 0.07136 0.07203 0.07268 0.07822 0.07883 Eigenvalues --- 0.08385 0.09667 0.09914 0.12119 0.14005 Eigenvalues --- 0.15661 0.15816 0.15951 0.15966 0.15986 Eigenvalues --- 0.15993 0.15997 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16006 0.16011 Eigenvalues --- 0.16021 0.16032 0.16067 0.16126 0.16172 Eigenvalues --- 0.16205 0.16448 0.16760 0.19050 0.21636 Eigenvalues --- 0.21886 0.22225 0.22485 0.22945 0.23067 Eigenvalues --- 0.23351 0.24617 0.24784 0.25039 0.25328 Eigenvalues --- 0.25690 0.27009 0.27775 0.27906 0.28579 Eigenvalues --- 0.29182 0.29370 0.29604 0.29813 0.30525 Eigenvalues --- 0.30818 0.31162 0.31805 0.31857 0.31931 Eigenvalues --- 0.31999 0.32037 0.32087 0.32102 0.32117 Eigenvalues --- 0.32124 0.32151 0.32182 0.32224 0.32237 Eigenvalues --- 0.32244 0.32264 0.32273 0.32363 0.32409 Eigenvalues --- 0.32560 0.33033 0.33141 0.33294 0.33357 Eigenvalues --- 0.33954 0.34483 0.34611 0.35438 0.41543 Eigenvalues --- 0.42448 0.51714 0.53104 0.53539 0.53797 Eigenvalues --- 0.55106 0.55608 0.55833 0.56680 0.57832 Eigenvalues --- 0.58046 0.62258 0.94286 1.01932 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 12 11 RFO step: Lambda=-3.22261454D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48151 -0.44806 -0.06277 0.00069 0.02863 Iteration 1 RMS(Cart)= 0.00383126 RMS(Int)= 0.00000677 Iteration 2 RMS(Cart)= 0.00000900 RMS(Int)= 0.00000016 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88473 0.00002 -0.00002 0.00006 0.00004 2.88477 R2 2.92322 0.00002 0.00009 -0.00001 0.00009 2.92331 R3 2.07834 -0.00001 -0.00004 0.00000 -0.00004 2.07831 R4 2.07469 0.00000 0.00001 0.00001 0.00002 2.07470 R5 2.88664 0.00000 0.00002 0.00000 0.00002 2.88667 R6 2.07420 0.00000 0.00002 -0.00003 0.00000 2.07420 R7 2.07277 0.00001 -0.00002 0.00003 0.00001 2.07278 R8 2.86367 0.00004 -0.00001 0.00004 0.00003 2.86370 R9 2.08411 0.00002 -0.00004 0.00005 0.00001 2.08412 R10 2.07902 -0.00001 -0.00003 -0.00001 -0.00003 2.07898 R11 2.56539 0.00003 -0.00017 0.00010 -0.00007 2.56532 R12 2.85620 0.00000 -0.00005 0.00010 0.00004 2.85624 R13 2.92606 -0.00005 0.00006 -0.00014 -0.00008 2.92598 R14 2.78802 -0.00013 -0.00005 -0.00003 -0.00008 2.78794 R15 2.92502 0.00001 0.00013 -0.00015 -0.00002 2.92500 R16 2.92403 0.00005 0.00000 0.00005 0.00005 2.92409 R17 2.06883 0.00001 0.00005 -0.00002 0.00003 2.06886 R18 2.07200 -0.00001 -0.00001 -0.00002 -0.00003 2.07197 R19 2.07259 0.00000 -0.00002 0.00002 0.00000 2.07259 R20 2.06991 0.00000 0.00000 -0.00001 -0.00001 2.06990 R21 2.07003 -0.00001 -0.00003 -0.00002 -0.00005 2.06998 R22 2.07379 0.00000 -0.00006 0.00005 -0.00001 2.07378 R23 2.55856 0.00004 -0.00009 0.00001 -0.00008 2.55847 R24 2.05535 0.00000 -0.00004 0.00002 -0.00002 2.05534 R25 2.75160 0.00005 0.00025 0.00002 0.00027 2.75188 R26 2.05776 0.00002 0.00010 -0.00001 0.00010 2.05786 R27 2.85225 0.00001 -0.00001 -0.00005 -0.00006 2.85219 R28 2.58257 -0.00003 -0.00016 -0.00006 -0.00022 2.58235 R29 2.06128 0.00002 -0.00002 0.00007 0.00005 2.06133 R30 2.07353 -0.00002 -0.00006 -0.00007 -0.00013 2.07340 R31 2.07356 0.00002 0.00004 0.00009 0.00013 2.07369 R32 2.71813 0.00002 0.00014 0.00002 0.00015 2.71829 R33 2.06115 0.00000 0.00002 -0.00001 0.00001 2.06116 R34 2.56377 0.00003 -0.00008 -0.00003 -0.00010 2.56366 R35 2.04687 0.00002 0.00006 0.00008 0.00014 2.04701 R36 2.76123 0.00006 0.00021 0.00005 0.00026 2.76148 R37 2.06249 0.00000 -0.00001 0.00001 0.00000 2.06249 R38 2.57135 0.00002 -0.00013 -0.00004 -0.00017 2.57119 R39 2.86881 0.00002 0.00000 -0.00002 -0.00001 2.86879 R40 2.77754 -0.00001 0.00011 0.00003 0.00015 2.77768 R41 2.05198 0.00000 -0.00003 0.00001 -0.00002 2.05196 R42 2.30475 0.00008 -0.00004 0.00004 0.00000 2.30475 R43 2.57360 -0.00001 -0.00011 -0.00006 -0.00017 2.57342 R44 1.84363 0.00000 -0.00004 0.00003 -0.00002 1.84361 R45 2.07360 0.00001 -0.00011 0.00003 -0.00008 2.07352 R46 2.06540 0.00001 0.00001 0.00003 0.00004 2.06544 R47 2.07538 -0.00001 0.00001 0.00001 0.00002 2.07540 R48 2.06217 0.00000 -0.00004 0.00000 -0.00004 2.06213 R49 2.07781 0.00001 -0.00006 0.00006 0.00000 2.07781 R50 2.07689 -0.00001 0.00001 -0.00002 -0.00001 2.07688 A1 1.96908 0.00000 0.00012 -0.00002 0.00010 1.96918 A2 1.89436 -0.00002 0.00003 -0.00014 -0.00010 1.89426 A3 1.93758 0.00001 -0.00010 0.00008 -0.00002 1.93756 A4 1.90153 0.00001 0.00005 0.00000 0.00005 1.90158 A5 1.89924 -0.00001 -0.00011 0.00008 -0.00003 1.89921 A6 1.85850 0.00000 0.00000 0.00000 0.00000 1.85850 A7 1.90622 0.00000 0.00020 0.00000 0.00020 1.90642 A8 1.92300 0.00001 0.00005 0.00002 0.00007 1.92307 A9 1.93183 0.00000 -0.00015 0.00004 -0.00010 1.93173 A10 1.91647 0.00000 -0.00009 0.00006 -0.00004 1.91644 A11 1.92601 0.00000 0.00002 -0.00010 -0.00008 1.92593 A12 1.86003 0.00000 -0.00004 -0.00003 -0.00007 1.85997 A13 1.98645 0.00001 -0.00005 0.00001 -0.00004 1.98641 A14 1.91844 -0.00001 0.00003 -0.00006 -0.00003 1.91841 A15 1.92800 0.00000 -0.00003 0.00000 -0.00003 1.92797 A16 1.89674 0.00000 -0.00010 0.00000 -0.00009 1.89664 A17 1.89517 0.00000 0.00015 0.00001 0.00016 1.89532 A18 1.83239 0.00000 0.00000 0.00004 0.00004 1.83243 A19 2.14290 -0.00003 0.00003 -0.00008 -0.00005 2.14284 A20 1.96438 0.00001 0.00021 -0.00011 0.00010 1.96448 A21 2.17530 0.00002 -0.00024 0.00019 -0.00005 2.17525 A22 2.13817 0.00002 0.00014 0.00003 0.00017 2.13834 A23 2.13827 -0.00002 -0.00027 -0.00002 -0.00029 2.13798 A24 2.00674 -0.00001 0.00013 0.00000 0.00012 2.00686 A25 1.94032 0.00000 -0.00003 0.00011 0.00008 1.94040 A26 1.86897 0.00002 0.00004 0.00010 0.00014 1.86911 A27 1.92001 -0.00001 -0.00012 0.00009 -0.00003 1.91998 A28 1.93762 -0.00003 -0.00002 -0.00019 -0.00021 1.93741 A29 1.90646 0.00002 0.00012 0.00001 0.00013 1.90659 A30 1.88961 0.00000 0.00001 -0.00012 -0.00011 1.88950 A31 1.96661 -0.00003 -0.00005 -0.00015 -0.00019 1.96642 A32 1.94317 0.00000 0.00022 -0.00014 0.00008 1.94325 A33 1.91178 -0.00001 -0.00006 0.00002 -0.00004 1.91174 A34 1.88997 0.00001 -0.00002 0.00003 0.00001 1.88998 A35 1.86743 0.00002 -0.00007 0.00016 0.00009 1.86752 A36 1.88148 0.00001 -0.00003 0.00010 0.00006 1.88154 A37 1.94873 -0.00001 -0.00001 -0.00005 -0.00006 1.94867 A38 1.93707 0.00004 0.00016 0.00009 0.00025 1.93732 A39 1.92996 -0.00001 0.00001 -0.00009 -0.00009 1.92987 A40 1.87339 0.00000 0.00007 0.00002 0.00009 1.87349 A41 1.88652 0.00000 -0.00022 0.00006 -0.00016 1.88636 A42 1.88572 -0.00001 -0.00001 -0.00003 -0.00005 1.88568 A43 2.19826 -0.00009 -0.00013 -0.00047 -0.00060 2.19767 A44 2.02771 0.00004 -0.00015 0.00033 0.00019 2.02790 A45 2.05554 0.00005 0.00028 0.00013 0.00040 2.05594 A46 2.20228 0.00004 -0.00003 0.00018 0.00016 2.20244 A47 2.06666 -0.00007 0.00008 -0.00036 -0.00027 2.06639 A48 2.01408 0.00002 -0.00006 0.00017 0.00011 2.01419 A49 2.06696 0.00002 -0.00008 0.00001 -0.00007 2.06689 A50 2.06127 0.00004 0.00005 0.00011 0.00016 2.06143 A51 2.15495 -0.00006 0.00003 -0.00012 -0.00009 2.15486 A52 1.96853 -0.00002 0.00004 -0.00008 -0.00004 1.96849 A53 1.93413 0.00002 0.00017 -0.00008 0.00008 1.93421 A54 1.93157 -0.00001 -0.00009 0.00006 -0.00004 1.93153 A55 1.88281 0.00000 -0.00008 -0.00007 -0.00015 1.88266 A56 1.87824 0.00001 0.00002 0.00011 0.00013 1.87837 A57 1.86441 0.00000 -0.00006 0.00008 0.00002 1.86443 A58 2.22954 -0.00008 0.00002 -0.00019 -0.00018 2.22936 A59 2.04034 0.00003 0.00017 0.00005 0.00022 2.04055 A60 2.01331 0.00005 -0.00019 0.00015 -0.00004 2.01327 A61 2.14178 0.00001 -0.00002 0.00011 0.00009 2.14187 A62 2.07117 -0.00002 0.00001 -0.00008 -0.00008 2.07109 A63 2.07013 0.00001 0.00001 -0.00002 -0.00001 2.07012 A64 2.23323 -0.00003 -0.00017 -0.00047 -0.00064 2.23259 A65 2.04762 0.00001 0.00009 0.00018 0.00027 2.04789 A66 1.99573 0.00002 -0.00001 0.00027 0.00026 1.99599 A67 2.26405 -0.00001 -0.00012 -0.00034 -0.00046 2.26360 A68 1.97026 0.00001 -0.00008 0.00018 0.00010 1.97036 A69 2.04887 0.00000 0.00020 0.00016 0.00036 2.04923 A70 2.32159 -0.00004 -0.00035 -0.00034 -0.00070 2.32090 A71 2.04598 0.00001 0.00028 0.00006 0.00033 2.04631 A72 1.91413 0.00004 0.00007 0.00029 0.00036 1.91449 A73 2.13475 0.00000 0.00003 0.00002 0.00005 2.13479 A74 2.04128 0.00000 -0.00035 0.00010 -0.00025 2.04103 A75 2.10647 0.00000 0.00031 -0.00011 0.00020 2.10667 A76 1.82309 -0.00001 -0.00008 0.00016 0.00008 1.82317 A77 1.93660 -0.00002 0.00025 -0.00007 0.00018 1.93678 A78 1.95735 0.00000 0.00000 -0.00008 -0.00008 1.95727 A79 1.92304 0.00002 -0.00023 0.00011 -0.00012 1.92292 A80 1.89490 0.00000 0.00007 -0.00003 0.00004 1.89494 A81 1.86133 0.00000 0.00006 0.00007 0.00013 1.86146 A82 1.88738 0.00000 -0.00015 0.00001 -0.00014 1.88724 A83 1.97405 0.00002 0.00014 0.00000 0.00014 1.97418 A84 1.94696 -0.00003 -0.00028 -0.00001 -0.00029 1.94667 A85 1.91145 0.00000 0.00003 0.00006 0.00009 1.91155 A86 1.88319 0.00000 0.00001 -0.00004 -0.00004 1.88315 A87 1.89218 0.00000 -0.00002 0.00002 0.00001 1.89219 A88 1.85118 0.00002 0.00012 -0.00002 0.00010 1.85128 D1 -1.07564 0.00000 0.00041 0.00012 0.00052 -1.07512 D2 1.03083 0.00000 0.00045 0.00020 0.00065 1.03147 D3 3.08366 0.00000 0.00034 0.00021 0.00055 3.08421 D4 1.03349 0.00000 0.00057 0.00001 0.00058 1.03406 D5 3.13995 0.00000 0.00061 0.00009 0.00070 3.14065 D6 -1.09040 0.00001 0.00050 0.00010 0.00060 -1.08980 D7 3.07041 0.00000 0.00053 -0.00003 0.00050 3.07092 D8 -1.10631 0.00000 0.00058 0.00005 0.00063 -1.10568 D9 0.94653 0.00000 0.00047 0.00006 0.00053 0.94706 D10 0.75352 0.00000 -0.00042 -0.00012 -0.00054 0.75298 D11 2.87282 -0.00002 -0.00044 -0.00022 -0.00066 2.87215 D12 -1.36058 -0.00002 -0.00047 -0.00027 -0.00073 -1.36131 D13 -1.35152 0.00002 -0.00057 0.00007 -0.00050 -1.35202 D14 0.76778 -0.00001 -0.00059 -0.00004 -0.00063 0.76716 D15 2.81757 0.00000 -0.00062 -0.00008 -0.00070 2.81687 D16 2.91200 0.00001 -0.00054 0.00003 -0.00052 2.91148 D17 -1.25189 -0.00001 -0.00056 -0.00008 -0.00064 -1.25253 D18 0.79790 -0.00001 -0.00059 -0.00012 -0.00071 0.79719 D19 0.79661 0.00000 -0.00013 0.00024 0.00011 0.79672 D20 -1.33540 0.00001 0.00001 0.00028 0.00028 -1.33511 D21 2.93377 0.00001 0.00001 0.00026 0.00027 2.93404 D22 -1.31384 0.00000 -0.00026 0.00018 -0.00008 -1.31392 D23 2.83734 0.00000 -0.00012 0.00021 0.00009 2.83743 D24 0.82333 0.00000 -0.00012 0.00020 0.00008 0.82340 D25 2.92401 0.00000 -0.00016 0.00023 0.00007 2.92407 D26 0.79200 0.00001 -0.00003 0.00027 0.00024 0.79224 D27 -1.22202 0.00001 -0.00003 0.00026 0.00023 -1.22179 D28 -0.24508 -0.00001 -0.00019 -0.00055 -0.00074 -0.24581 D29 2.93234 -0.00001 -0.00009 -0.00052 -0.00061 2.93172 D30 1.89886 -0.00001 -0.00025 -0.00062 -0.00087 1.89799 D31 -1.20691 -0.00001 -0.00015 -0.00059 -0.00075 -1.20766 D32 -2.40020 -0.00001 -0.00022 -0.00057 -0.00079 -2.40099 D33 0.77722 -0.00001 -0.00013 -0.00054 -0.00067 0.77655 D34 -0.07929 0.00000 0.00027 0.00054 0.00081 -0.07849 D35 3.05754 0.00001 0.00001 0.00095 0.00096 3.05850 D36 3.02209 0.00000 0.00017 0.00050 0.00067 3.02276 D37 -0.12427 0.00001 -0.00009 0.00091 0.00083 -0.12344 D38 2.85352 0.00000 -0.00120 0.00027 -0.00092 2.85259 D39 -1.30291 -0.00001 -0.00130 0.00021 -0.00109 -1.30400 D40 0.74101 -0.00001 -0.00129 0.00020 -0.00109 0.73992 D41 -0.25147 0.00000 -0.00111 0.00031 -0.00080 -0.25227 D42 1.87529 -0.00001 -0.00121 0.00024 -0.00097 1.87432 D43 -2.36397 -0.00001 -0.00121 0.00024 -0.00096 -2.36494 D44 -0.17423 0.00000 0.00005 -0.00020 -0.00015 -0.17438 D45 -2.25288 -0.00001 0.00003 -0.00027 -0.00024 -2.25312 D46 1.94780 0.00000 -0.00005 -0.00001 -0.00005 1.94775 D47 2.97180 -0.00001 0.00029 -0.00059 -0.00030 2.97150 D48 0.89314 -0.00002 0.00028 -0.00066 -0.00038 0.89276 D49 -1.18936 -0.00001 0.00020 -0.00039 -0.00020 -1.18956 D50 -0.81421 -0.00001 0.00038 -0.00203 -0.00165 -0.81586 D51 2.39113 -0.00001 0.00035 -0.00184 -0.00149 2.38963 D52 2.32295 0.00000 0.00014 -0.00164 -0.00150 2.32145 D53 -0.75490 0.00000 0.00011 -0.00145 -0.00135 -0.75624 D54 2.95394 0.00001 0.00006 0.00026 0.00033 2.95427 D55 -1.20184 0.00000 0.00017 0.00009 0.00026 -1.20159 D56 0.87744 0.00000 0.00022 0.00014 0.00036 0.87780 D57 -1.20825 0.00001 0.00004 0.00035 0.00038 -1.20787 D58 0.91915 0.00000 0.00014 0.00017 0.00031 0.91946 D59 2.99843 0.00001 0.00019 0.00022 0.00041 2.99885 D60 0.88432 0.00001 0.00018 0.00017 0.00035 0.88466 D61 3.01172 0.00000 0.00028 -0.00001 0.00028 3.01200 D62 -1.19219 0.00001 0.00034 0.00004 0.00038 -1.19181 D63 1.02091 -0.00001 -0.00128 0.00100 -0.00028 1.02063 D64 3.11034 0.00000 -0.00109 0.00106 -0.00003 3.11031 D65 -1.08032 0.00000 -0.00100 0.00102 0.00002 -1.08030 D66 -1.11336 -0.00002 -0.00124 0.00080 -0.00044 -1.11380 D67 0.97608 -0.00001 -0.00105 0.00086 -0.00019 0.97589 D68 3.06860 -0.00001 -0.00095 0.00081 -0.00014 3.06846 D69 3.05784 0.00001 -0.00129 0.00110 -0.00019 3.05764 D70 -1.13592 0.00002 -0.00110 0.00116 0.00005 -1.13586 D71 0.95660 0.00002 -0.00101 0.00111 0.00010 0.95671 D72 -3.12674 0.00001 0.00024 0.00035 0.00059 -3.12615 D73 -0.00544 0.00001 0.00018 0.00020 0.00038 -0.00505 D74 -0.04980 0.00001 0.00026 0.00017 0.00043 -0.04937 D75 3.07150 0.00001 0.00020 0.00002 0.00022 3.07172 D76 -0.01248 -0.00003 -0.00099 -0.00098 -0.00197 -0.01444 D77 3.12746 -0.00004 -0.00155 -0.00157 -0.00312 3.12435 D78 -3.13431 -0.00003 -0.00093 -0.00083 -0.00176 -3.13607 D79 0.00563 -0.00004 -0.00148 -0.00142 -0.00291 0.00272 D80 3.11862 0.00001 0.00492 0.00316 0.00808 3.12670 D81 -1.05164 0.00001 0.00497 0.00296 0.00792 -1.04372 D82 1.01341 0.00002 0.00493 0.00304 0.00797 1.02138 D83 -0.02123 0.00002 0.00551 0.00379 0.00930 -0.01193 D84 2.09170 0.00002 0.00555 0.00358 0.00914 2.10083 D85 -2.12643 0.00002 0.00552 0.00366 0.00918 -2.11725 D86 -3.14158 0.00001 -0.00024 0.00095 0.00072 -3.14087 D87 -0.00111 0.00001 0.00048 0.00057 0.00106 -0.00005 D88 -0.00173 0.00001 -0.00082 0.00033 -0.00050 -0.00223 D89 3.13874 0.00001 -0.00010 -0.00005 -0.00015 3.13859 D90 -3.12505 0.00001 0.00045 0.00035 0.00080 -3.12424 D91 0.00082 0.00002 0.00064 0.00057 0.00121 0.00203 D92 0.01765 0.00001 -0.00026 0.00073 0.00046 0.01811 D93 -3.13967 0.00002 -0.00007 0.00094 0.00088 -3.13880 D94 3.06106 0.00000 -0.00092 0.00024 -0.00069 3.06037 D95 0.05060 0.00001 -0.00009 0.00038 0.00029 0.05089 D96 -0.06481 0.00000 -0.00112 0.00002 -0.00110 -0.06591 D97 -3.07527 0.00001 -0.00028 0.00016 -0.00012 -3.07539 D98 0.61727 0.00003 0.00111 0.00217 0.00328 0.62055 D99 -2.52338 0.00003 0.00120 0.00214 0.00333 -2.52004 D100 -2.65218 0.00002 0.00030 0.00203 0.00233 -2.64985 D101 0.49035 0.00003 0.00039 0.00200 0.00238 0.49274 D102 0.14520 0.00000 0.00075 0.00001 0.00076 0.14596 D103 -3.06196 0.00000 0.00052 0.00012 0.00064 -3.06132 D104 -2.99737 -0.00001 0.00065 0.00005 0.00070 -2.99667 D105 0.07865 0.00000 0.00043 0.00016 0.00058 0.07923 D106 1.02525 0.00001 -0.00207 0.00029 -0.00178 1.02348 D107 -3.13549 -0.00001 -0.00180 0.00015 -0.00165 -3.13714 D108 -1.03215 0.00000 -0.00215 0.00018 -0.00197 -1.03412 D109 -2.11552 0.00001 -0.00199 0.00026 -0.00173 -2.11725 D110 0.00692 0.00000 -0.00172 0.00012 -0.00160 0.00532 D111 2.11026 0.00001 -0.00207 0.00015 -0.00192 2.10834 D112 -3.09948 0.00001 0.00006 0.00090 0.00095 -3.09853 D113 0.08168 0.00001 0.00039 0.00071 0.00110 0.08277 D114 0.10403 0.00001 0.00026 0.00080 0.00106 0.10509 D115 -2.99800 0.00001 0.00059 0.00061 0.00120 -2.99679 D116 3.08100 -0.00001 0.00006 -0.00002 0.00004 3.08104 D117 -0.02171 0.00000 0.00039 -0.00020 0.00019 -0.02152 Item Value Threshold Converged? Maximum Force 0.000126 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.028450 0.001800 NO RMS Displacement 0.003831 0.001200 NO Predicted change in Energy=-1.083173D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.076369 -0.183952 0.048603 2 6 0 0.209539 -0.438640 1.526356 3 6 0 1.719897 -0.432799 1.754869 4 6 0 2.436782 0.717602 1.077299 5 6 0 1.854092 1.486061 0.121903 6 6 0 0.439006 1.192540 -0.433796 7 6 0 0.446625 1.158630 -1.981247 8 1 0 0.616711 2.145325 -2.424049 9 1 0 1.213928 0.473949 -2.361559 10 1 0 -0.526509 0.807246 -2.345170 11 6 0 -0.529616 2.309869 0.021913 12 1 0 -0.642632 2.327256 1.111275 13 1 0 -0.163400 3.295809 -0.284147 14 1 0 -1.522847 2.163632 -0.421247 15 6 0 2.519719 2.666845 -0.460538 16 6 0 3.154629 3.642368 0.231021 17 6 0 3.797823 4.819270 -0.336261 18 6 0 3.789305 4.990037 -1.835861 19 1 0 4.282092 5.907851 -2.159339 20 1 0 4.291318 4.147201 -2.327236 21 1 0 2.760615 5.013115 -2.217220 22 6 0 4.375176 5.713505 0.520703 23 6 0 5.059305 6.934679 0.189258 24 6 0 5.614832 7.741892 1.127475 25 6 0 6.410321 8.949354 0.916117 26 6 0 6.295068 9.909448 -0.041068 27 6 0 5.285251 10.177499 -1.074986 28 8 0 5.399640 11.088913 -1.877304 29 8 0 4.176473 9.386866 -1.074232 30 1 0 3.615475 9.753333 -1.783297 31 1 0 7.049604 10.690177 -0.055427 32 6 0 7.518555 9.113284 1.940604 33 1 0 8.198924 8.252580 1.924208 34 1 0 8.102631 10.021942 1.773848 35 1 0 7.094824 9.160305 2.952729 36 1 0 5.569884 7.408382 2.165721 37 1 0 5.146800 7.214708 -0.853488 38 1 0 4.316223 5.485467 1.585684 39 1 0 3.185059 3.571248 1.317241 40 1 0 2.437263 2.781119 -1.539008 41 6 0 3.864837 0.869075 1.548693 42 1 0 4.472012 1.486222 0.884421 43 1 0 3.913075 1.308021 2.555651 44 1 0 4.333150 -0.122169 1.626154 45 1 0 2.157449 -1.380380 1.398561 46 1 0 1.945972 -0.401891 2.831097 47 1 0 -0.262815 0.337124 2.142669 48 1 0 -0.220673 -1.396073 1.844722 49 1 0 0.408871 -0.974248 -0.542596 50 1 0 -1.151647 -0.253119 -0.161976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526552 0.000000 3 C 2.489948 1.527558 0.000000 4 C 2.861283 2.549345 1.515404 0.000000 5 C 2.553624 2.895085 2.523214 1.357511 0.000000 6 C 1.546949 2.560391 3.012087 2.549526 1.548363 7 C 2.489245 3.861446 4.255871 3.675587 2.551748 8 H 3.466973 4.737970 5.032604 4.196485 2.906478 9 H 2.811865 4.117949 4.245372 3.657934 2.757130 10 H 2.629686 4.133123 4.836773 4.527960 3.494925 11 C 2.534815 3.219316 3.947869 3.528267 2.524029 12 H 2.784976 2.923810 3.689669 3.474900 2.814266 13 H 3.496718 4.166907 4.648324 3.906614 2.740500 14 H 2.797179 3.683224 4.689598 4.473847 3.486809 15 C 3.889208 4.350714 3.893011 2.484224 1.475313 16 C 5.011321 5.196737 4.581217 3.128217 2.520508 17 C 6.339536 6.632552 6.022859 4.546896 3.885651 18 C 6.727913 7.320503 6.825170 5.345046 4.455978 19 H 7.809050 8.393330 7.879703 6.389028 5.536377 20 H 6.593950 7.248519 6.652232 5.176129 4.361194 21 H 6.339711 7.088299 6.820452 5.423113 4.328209 22 C 7.403994 7.497517 6.808137 5.387598 4.938237 23 C 8.778943 8.926023 8.239084 6.805754 6.321816 24 C 9.816961 9.813123 9.076878 7.709939 7.368158 25 C 11.235969 11.267498 10.522755 9.142030 8.780133 26 C 11.936497 12.106750 11.450749 10.031308 9.523774 27 C 11.720456 12.051234 11.545486 10.111169 9.420535 28 O 12.679640 13.092232 12.628659 11.183572 10.429885 29 O 10.533184 10.910554 10.510204 9.100095 8.321472 30 H 10.758029 11.244132 10.948475 9.550746 8.664874 31 H 13.001423 13.158233 12.466096 11.045969 10.570740 32 C 12.153236 12.034641 11.170794 9.851761 9.673073 33 H 11.965510 11.812106 10.837078 9.523414 9.449390 34 H 13.192148 13.106713 12.249133 10.915941 10.706746 35 H 12.131574 11.898799 11.061299 9.823127 9.714569 36 H 9.695664 9.524592 8.745017 7.467766 7.284105 37 H 9.101397 9.413498 8.776762 7.299625 6.679125 38 H 7.334834 7.208565 6.464936 5.150076 4.919348 39 H 5.133018 4.997664 4.286095 2.959862 2.747418 40 H 4.198869 4.972530 4.657629 3.332141 2.185381 41 C 4.346520 3.882244 2.517568 1.511455 2.541553 42 H 4.916893 4.720789 3.466188 2.184064 2.726708 43 H 4.942361 4.222139 2.912342 2.171074 3.192842 44 H 4.683624 4.136941 2.634796 2.145383 3.315856 45 H 2.871196 2.167386 1.102868 2.140739 3.152517 46 H 3.446684 2.172303 1.100151 2.137749 3.303414 47 H 2.165962 1.097619 2.162017 2.927047 3.144018 48 H 2.171659 1.096867 2.168359 3.481182 3.947082 49 H 1.099792 2.146433 2.700056 3.098199 2.929734 50 H 1.097884 2.176628 3.457216 3.918536 3.484222 6 7 8 9 10 6 C 0.000000 7 C 1.547841 0.000000 8 H 2.213704 1.094792 0.000000 9 H 2.198442 1.096440 1.775971 0.000000 10 H 2.175780 1.096767 1.761712 1.772139 0.000000 11 C 1.547360 2.508196 2.706265 3.477282 2.803741 12 H 2.201082 3.480784 3.757334 4.352257 3.777688 13 H 2.192950 2.796393 2.551738 3.765046 3.251555 14 H 2.189074 2.706002 2.930744 3.756299 2.556159 15 C 2.550227 2.980770 2.783667 3.182415 4.036019 16 C 3.717290 4.289099 3.966303 4.530637 5.312762 17 C 4.944122 5.228460 4.650625 5.446115 6.231525 18 C 5.254643 5.086682 4.301594 5.225321 6.031699 19 H 6.323051 6.107178 5.259438 6.243542 7.012371 20 H 5.211088 4.881898 4.185644 4.792106 5.862343 21 H 4.813238 4.501920 3.586547 4.797614 5.339559 22 C 6.069895 6.514611 5.960665 6.764161 7.504073 23 C 7.396453 7.703938 7.035903 7.939435 8.670068 24 C 8.492394 8.928261 8.301572 9.185005 9.892656 25 C 9.881651 10.230140 9.540305 10.467958 11.182554 26 C 10.508672 10.702588 9.909790 10.965004 11.605726 27 C 10.228719 10.274902 9.387814 10.601407 11.099169 28 O 11.163772 11.097463 10.156924 11.420690 11.876482 29 O 9.029163 9.079554 8.181309 9.480188 9.866265 30 H 9.230291 9.162407 8.202739 9.602540 9.874421 31 H 11.577922 11.754085 10.954770 11.989357 12.661466 32 C 10.885586 11.343264 10.734901 11.528011 12.332120 33 H 10.752705 11.210479 10.662826 11.298897 12.239026 34 H 11.898033 12.299328 11.649139 12.478782 13.279269 35 H 10.920336 11.513882 10.958359 11.759225 12.487035 36 H 8.468772 9.083201 8.561523 9.357189 10.054310 37 H 7.655454 7.748521 6.977608 7.948560 8.687182 38 H 6.127017 6.813098 6.396944 7.093679 7.796757 39 H 4.033013 4.919326 4.756776 5.197325 5.901584 40 H 2.781745 2.605894 2.121777 2.737914 3.651029 41 C 3.971298 4.922245 5.287893 4.740624 5.869404 42 H 4.253126 4.952081 5.122864 4.709160 5.989697 43 H 4.584680 5.711571 6.030299 5.670981 6.631646 44 H 4.597414 5.455169 5.946225 5.097721 6.344407 45 H 3.595900 4.560329 5.423727 4.297356 5.099495 46 H 3.933534 5.276546 5.989308 5.316641 5.862501 47 H 2.804008 4.264371 4.989796 4.742105 4.520093 48 H 3.511088 4.648638 5.609378 4.821604 4.743769 49 H 2.169727 2.572996 3.648945 2.460491 2.701467 50 H 2.166562 2.803080 3.741203 3.311003 2.506293 11 12 13 14 15 11 C 0.000000 12 H 1.095346 0.000000 13 H 1.095384 1.764925 0.000000 14 H 1.097399 1.774874 1.774463 0.000000 15 C 3.107834 3.547728 2.761492 4.073955 0.000000 16 C 3.923383 4.113825 3.375621 4.948828 1.353886 17 C 5.015188 5.293688 4.244401 5.947199 2.506378 18 C 5.411812 5.951309 4.571882 6.181316 2.983385 19 H 6.391860 6.911619 5.486484 7.123024 4.061527 20 H 5.668835 6.283264 4.974293 6.432096 2.968936 21 H 4.811120 5.465785 3.903303 5.449140 2.940909 22 C 5.990869 6.082257 5.204969 6.948060 3.699688 23 C 7.256232 7.388541 6.382956 8.152321 5.008606 24 C 8.275468 8.274925 7.426189 9.190320 6.152853 25 C 9.645988 9.676487 8.753114 10.524719 7.516773 26 C 10.214395 10.341625 9.247222 11.011903 8.178295 27 C 9.844565 10.076996 8.813108 10.535637 8.027181 28 O 10.762654 11.054740 9.706597 11.388660 9.012902 29 O 8.569287 8.822601 7.520618 9.224085 6.948390 30 H 8.708945 9.036406 7.630659 9.266126 7.291686 31 H 11.299563 11.422352 10.332299 12.096393 9.222680 32 C 10.711718 10.646264 9.889639 11.645728 8.503554 33 H 10.729489 10.674428 9.968694 11.708513 8.315095 34 H 11.707307 11.667340 10.853731 12.618293 9.500465 35 H 10.660686 10.485692 9.876816 11.601785 8.645634 36 H 8.233751 8.094755 7.468980 9.192750 6.219559 37 H 7.552846 7.827196 6.624209 8.377613 5.266785 38 H 6.000996 5.898271 5.325213 7.011213 3.919066 39 H 4.131315 4.030032 3.721893 5.212303 2.102646 40 H 3.385398 4.088489 2.933092 4.160907 1.087638 41 C 4.870129 4.757614 5.047279 5.880789 3.013026 42 H 5.141847 5.188292 5.111477 6.172681 2.648439 43 H 5.211624 4.886668 5.351019 6.256456 3.589601 44 H 5.668764 5.569846 5.962448 6.611311 3.927011 45 H 4.767957 4.655056 5.484942 5.423680 4.468503 46 H 4.623169 4.136049 5.275148 5.402996 4.536650 47 H 2.908696 2.273469 3.827942 3.390793 4.466182 48 H 4.141507 3.818268 5.152584 4.416081 5.415836 49 H 3.461914 3.839384 4.315979 3.686808 4.209509 50 H 2.643794 2.922088 3.685980 2.458800 4.700453 16 17 18 19 20 16 C 0.000000 17 C 1.456230 0.000000 18 C 2.547749 1.509315 0.000000 19 H 3.481007 2.177875 1.090807 0.000000 20 H 2.844573 2.158517 1.097196 1.768661 0.000000 21 H 2.833386 2.156707 1.097347 1.766011 1.762090 22 C 2.421417 1.366521 2.533780 2.688691 3.251322 23 C 3.803794 2.518424 3.081499 2.678497 3.833091 24 C 4.864394 3.739754 4.436959 3.992875 5.158345 25 C 6.263624 5.044917 5.488104 4.820635 6.170104 26 C 7.015175 5.677436 5.805233 4.954990 6.514989 27 C 6.996652 5.609703 5.452205 4.517969 6.238632 28 O 8.058297 6.651996 6.308025 5.307717 7.044018 29 O 5.978888 4.642295 4.479071 3.645841 5.388626 30 H 6.450872 5.145108 4.766756 3.920907 5.672860 31 H 8.057574 6.717179 6.803755 5.912378 7.455186 32 C 7.203989 6.120990 6.720874 6.128542 7.300103 33 H 7.040302 6.022211 6.650341 6.124923 7.085076 34 H 8.219611 7.074724 7.546843 6.855087 8.115269 35 H 7.306194 6.366494 7.158783 6.680057 7.801852 36 H 4.874361 4.012931 5.003150 4.755644 5.697078 37 H 4.231610 2.797389 2.785141 2.039815 3.509044 38 H 2.565430 2.099150 3.497151 3.768922 4.135520 39 H 1.088971 2.160349 3.510004 4.330105 3.851979 40 H 2.095081 2.729796 2.606811 3.683023 2.434133 41 C 3.151477 4.377395 5.333220 6.269997 5.094195 42 H 2.609865 3.613005 4.488066 5.371345 4.174709 43 H 3.380580 4.550309 5.732184 6.597404 5.660971 44 H 4.184142 5.343732 6.198061 7.119951 5.818811 45 H 5.252191 6.643500 7.328482 8.383977 6.999222 46 H 4.957548 6.381382 7.365546 8.377038 7.266588 47 H 5.124252 6.536323 7.341525 8.378333 7.432151 48 H 6.275554 7.715925 8.391009 9.468617 8.275940 49 H 5.426860 6.715089 6.976573 8.060954 6.669900 50 H 5.820075 7.089200 7.396323 8.454143 7.326461 21 22 23 24 25 21 H 0.000000 22 C 3.254777 0.000000 23 C 3.842854 1.438455 0.000000 24 C 5.174917 2.453421 1.356633 0.000000 25 C 6.215475 3.843031 2.532288 1.461314 0.000000 26 C 6.418884 4.648388 3.229460 2.554704 1.360613 27 C 5.860832 4.827183 3.487872 3.300249 2.595884 28 O 6.632897 5.974527 4.652330 4.503061 3.660927 29 O 4.737169 4.009598 2.896381 3.101988 3.023736 30 H 4.836191 4.712299 3.731009 4.063978 3.967919 31 H 7.436250 5.679063 4.257338 3.485716 2.093572 32 C 7.532389 4.843083 3.723096 2.483155 1.518101 33 H 7.564441 4.799768 3.821533 2.751930 2.168143 34 H 8.339911 5.833260 4.615620 3.435924 2.179464 35 H 7.919149 5.019130 4.090662 2.744781 2.158897 36 H 5.730573 2.646889 2.095588 1.091422 2.154631 37 H 3.521457 2.176560 1.083232 2.102663 2.781542 38 H 4.135833 1.090717 2.145319 2.643443 4.102692 39 H 3.840775 2.576843 4.012208 4.830536 6.283887 40 H 2.355066 4.073918 5.207118 6.466556 7.736921 41 C 5.707405 4.978525 6.329800 7.104612 8.495325 42 H 4.998802 4.244006 5.523934 6.363844 7.710796 43 H 6.151112 4.874714 6.210711 6.806640 8.204527 44 H 6.604205 5.939602 7.238167 7.983410 9.333344 45 H 7.369834 7.484126 8.889510 9.759243 11.181371 46 H 7.447916 6.974025 8.396274 9.093078 10.537711 47 H 7.072104 7.283352 8.698765 9.508309 10.963835 48 H 8.152616 8.568603 10.001008 10.866000 12.323159 49 H 6.647073 7.847816 9.203981 10.288938 11.688589 50 H 6.874812 8.161643 9.505984 10.553109 11.959563 26 27 28 29 30 26 C 0.000000 27 C 1.469887 0.000000 28 O 2.358959 1.219621 0.000000 29 O 2.414325 1.361797 2.244555 0.000000 30 H 3.199992 1.862733 2.230663 0.975597 0.000000 31 H 1.085849 2.101257 2.490102 3.315338 3.956824 32 C 2.461264 3.900510 4.792632 4.509279 5.432415 33 H 3.198780 4.603256 5.507474 5.143672 6.083244 34 H 2.563954 4.009699 4.666422 4.891789 5.732364 35 H 3.188048 4.531195 5.470137 4.978406 5.906564 36 H 3.413376 4.272143 5.470040 4.043920 4.991317 37 H 3.039764 2.974283 4.015170 2.389253 3.107107 38 H 5.112119 5.480269 6.675679 4.723939 5.482314 39 H 7.189572 7.333220 8.463142 6.365804 6.929413 40 H 8.242546 7.939319 8.826640 6.846660 7.075283 41 C 9.495352 9.774867 10.887523 8.917937 9.491805 42 H 8.667803 8.946448 10.034904 8.145172 8.729003 43 H 9.295234 9.681530 10.840978 8.860765 9.499385 44 H 10.356741 10.690454 11.794065 9.886272 10.472103 45 H 12.110022 12.226453 13.293847 11.230527 11.670887 46 H 11.553687 11.761453 12.889354 10.772488 11.278672 47 H 11.806944 11.745950 12.799397 10.580811 10.914181 48 H 13.184305 13.144865 14.188597 12.005288 12.336442 49 H 12.383605 12.182938 13.122845 11.037669 11.265107 50 H 12.599442 12.290852 13.209974 11.052166 11.201929 31 32 33 34 35 31 H 0.000000 32 C 2.586627 0.000000 33 H 3.343915 1.097261 0.000000 34 H 2.213967 1.092982 1.778348 0.000000 35 H 3.375138 1.098252 1.760925 1.774219 0.000000 36 H 4.230040 2.598978 2.771795 3.660473 2.452357 37 H 4.041837 4.127561 4.255376 4.849782 4.697598 38 H 6.103575 4.852006 4.779841 5.912013 4.805608 39 H 8.215721 7.062715 6.886372 8.124190 7.014174 40 H 9.275123 8.833094 8.667612 9.772458 9.086396 41 C 10.448444 9.026087 8.569799 10.088834 9.008253 42 H 9.604170 8.280642 7.794526 9.318315 8.369504 43 H 10.231343 8.619739 8.184993 9.700310 8.481719 44 H 11.274469 9.774420 9.228730 10.822836 9.775017 45 H 13.105175 11.796282 11.382866 12.864640 11.743046 46 H 12.546436 11.062786 10.715490 12.152306 10.860988 47 H 12.864246 11.730795 11.588926 12.802829 11.516926 48 H 14.231828 13.051875 12.805953 14.129879 12.891132 49 H 13.431138 12.588574 12.324950 13.618959 12.634414 50 H 13.675803 12.935330 12.811411 13.963021 12.896442 36 37 38 39 40 36 H 0.000000 37 H 3.054853 0.000000 38 H 2.367639 3.103175 0.000000 39 H 4.596837 4.672825 2.239605 0.000000 40 H 6.704469 5.241016 4.539570 3.056413 0.000000 41 C 6.786048 6.905140 4.638555 2.795962 3.902278 42 H 6.157844 6.024219 4.063250 2.488154 3.419060 43 H 6.333361 6.930603 4.307483 2.680645 4.595027 44 H 7.650480 7.787195 5.607807 3.880060 4.694861 45 H 9.459154 9.374619 7.199665 5.057787 5.101537 46 H 8.635731 9.046218 6.467622 4.428649 5.428696 47 H 9.166440 9.248896 6.912544 4.798826 5.178637 48 H 10.542866 10.499317 8.246582 6.045785 5.996931 49 H 10.209776 9.465919 7.843780 5.641608 4.382920 50 H 10.454461 9.793726 8.116852 5.968323 4.897253 41 42 43 44 45 41 C 0.000000 42 H 1.091233 0.000000 43 H 1.099530 1.771208 0.000000 44 H 1.099037 1.776618 1.756665 0.000000 45 H 2.828031 3.720073 3.413002 2.523602 0.000000 46 H 2.634760 3.706130 2.620910 2.688634 1.747662 47 H 4.203961 5.032117 4.307117 4.647648 3.059607 48 H 4.680803 5.590268 4.990533 4.733699 2.419663 49 H 4.440161 4.959778 5.204549 4.563932 2.643966 50 H 5.417639 5.978778 5.956010 5.770403 3.828329 46 47 48 49 50 46 H 0.000000 47 H 2.428748 0.000000 48 H 2.579861 1.759124 0.000000 49 H 3.751277 3.062924 2.504706 0.000000 50 H 4.309972 2.539644 2.489958 1.760714 0.000000 Stoichiometry C20H28O2 Framework group C1[X(C20H28O2)] Deg. of freedom 144 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 -5.796658 -0.664841 -0.308831 2 6 0 -5.953144 0.697998 -0.978565 3 6 0 -5.231417 1.754498 -0.144087 4 6 0 -3.846749 1.336286 0.307846 5 6 0 -3.408950 0.052939 0.243113 6 6 0 -4.320681 -1.115981 -0.203876 7 6 0 -4.271925 -2.279052 0.816273 8 1 0 -3.305271 -2.792942 0.824341 9 1 0 -4.482954 -1.927084 1.833016 10 1 0 -5.030626 -3.027110 0.556115 11 6 0 -3.831735 -1.649785 -1.571467 12 1 0 -3.923596 -0.892230 -2.357250 13 1 0 -2.777856 -1.944620 -1.523754 14 1 0 -4.416794 -2.527405 -1.874412 15 6 0 -2.026990 -0.331446 0.588048 16 6 0 -0.900968 0.292783 0.169214 17 6 0 0.466056 -0.092117 0.491242 18 6 0 0.683811 -1.285630 1.389098 19 1 0 1.739902 -1.500502 1.557502 20 1 0 0.211956 -1.129124 2.367208 21 1 0 0.226826 -2.184478 0.956192 22 6 0 1.485234 0.647017 -0.040112 23 6 0 2.899323 0.453056 0.138452 24 6 0 3.827919 1.265615 -0.425383 25 6 0 5.277860 1.232042 -0.246544 26 6 0 6.108620 0.167287 -0.081007 27 6 0 5.906595 -1.285558 -0.175852 28 8 0 6.797915 -2.084410 0.058364 29 8 0 4.680601 -1.712488 -0.587144 30 1 0 4.765224 -2.683049 -0.638523 31 1 0 7.155939 0.379235 0.112046 32 6 0 5.905724 2.614210 -0.251947 33 1 0 5.481218 3.241439 0.542006 34 1 0 6.990214 2.574564 -0.121871 35 1 0 5.693827 3.122783 -1.202005 36 1 0 3.464301 2.122536 -0.995182 37 1 0 3.236864 -0.367380 0.760016 38 1 0 1.205860 1.486500 -0.677984 39 1 0 -1.001009 1.156755 -0.486074 40 1 0 -1.914631 -1.232085 1.187365 41 6 0 -3.048986 2.488504 0.873940 42 1 0 -2.184393 2.165695 1.456232 43 1 0 -2.690329 3.159592 0.080232 44 1 0 -3.694405 3.099567 1.520406 45 1 0 -5.832499 2.005368 0.745903 46 1 0 -5.147447 2.696812 -0.705625 47 1 0 -5.531723 0.672696 -1.991744 48 1 0 -7.013507 0.956729 -1.087222 49 1 0 -6.225799 -0.608817 0.702228 50 1 0 -6.365047 -1.435201 -0.846259 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6251864 0.0843425 0.0776307 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 386 symmetry adapted basis functions of A symmetry. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1680.3901636458 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 386 RedAO= T EigKep= 1.20D-03 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Initial guess from the checkpoint file: "/scratch/webmo-13362/379053/Gau-2543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000345 0.000027 -0.000019 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -929.399486320 A.U. after 9 cycles NFock= 9 Conv=0.83D-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 ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000005508 0.000012320 -0.000014810 2 6 -0.000002046 -0.000001854 0.000013762 3 6 -0.000021074 0.000006349 0.000013604 4 6 0.000056302 0.000003581 0.000010827 5 6 -0.000032747 0.000083825 -0.000036939 6 6 0.000035660 -0.000046857 0.000019576 7 6 -0.000000169 0.000013490 -0.000034649 8 1 0.000011233 0.000001648 0.000011325 9 1 -0.000000481 -0.000005663 0.000005828 10 1 -0.000003165 0.000000262 0.000001127 11 6 -0.000013966 0.000024463 0.000029505 12 1 0.000005344 -0.000000815 0.000009802 13 1 -0.000005295 0.000002252 -0.000005863 14 1 -0.000001812 -0.000006045 -0.000007026 15 6 -0.000094169 -0.000100290 -0.000015294 16 6 0.000069649 0.000106836 0.000013005 17 6 -0.000041313 -0.000064699 -0.000003782 18 6 0.000028991 -0.000016872 -0.000029908 19 1 -0.000000602 -0.000009239 -0.000000410 20 1 -0.000005413 -0.000005258 0.000004782 21 1 -0.000008198 0.000005848 -0.000006233 22 6 0.000022609 0.000049944 0.000059384 23 6 -0.000002136 -0.000010699 -0.000034850 24 6 0.000015290 0.000013141 0.000038091 25 6 0.000019620 -0.000050526 -0.000004539 26 6 -0.000043666 0.000065708 -0.000035195 27 6 0.000037644 -0.000078029 0.000061007 28 8 0.000007240 0.000043266 -0.000054504 29 8 -0.000020075 -0.000004048 -0.000005630 30 1 -0.000000140 0.000007358 -0.000002758 31 1 0.000006300 0.000004052 0.000020311 32 6 -0.000019999 0.000037854 0.000020951 33 1 0.000015129 -0.000017570 -0.000019579 34 1 0.000007720 0.000001020 -0.000006808 35 1 0.000017813 -0.000015987 -0.000004659 36 1 -0.000017939 0.000005392 -0.000003773 37 1 -0.000005371 -0.000002254 0.000012531 38 1 -0.000017013 -0.000005467 -0.000006850 39 1 0.000004394 -0.000023696 -0.000017519 40 1 0.000008691 0.000013262 -0.000005086 41 6 -0.000005618 -0.000050748 0.000011574 42 1 0.000003521 0.000010428 -0.000003529 43 1 0.000004418 0.000016255 0.000006995 44 1 -0.000010134 0.000005934 0.000007545 45 1 -0.000007369 -0.000011613 -0.000018071 46 1 0.000001906 -0.000008963 -0.000003994 47 1 0.000001922 0.000015334 -0.000001961 48 1 -0.000001744 -0.000004922 0.000010991 49 1 0.000003440 -0.000008542 0.000005236 50 1 0.000002326 0.000000832 -0.000003542 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106836 RMS 0.000027464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000069003 RMS 0.000015113 Search for a local minimum. Step number 16 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 DE= -1.56D-06 DEPred=-1.08D-06 R= 1.44D+00 TightC=F SS= 1.41D+00 RLast= 2.39D-02 DXNew= 3.3941D+00 7.1642D-02 Trust test= 1.44D+00 RLast= 2.39D-02 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00152 0.00254 0.00261 0.00282 0.00372 Eigenvalues --- 0.00420 0.00658 0.00691 0.01079 0.01447 Eigenvalues --- 0.01754 0.01891 0.01954 0.02247 0.02394 Eigenvalues --- 0.02574 0.02602 0.02673 0.02758 0.02785 Eigenvalues --- 0.02795 0.02809 0.02826 0.02833 0.02860 Eigenvalues --- 0.02878 0.02950 0.02991 0.03334 0.03446 Eigenvalues --- 0.04236 0.04748 0.04854 0.05220 0.05223 Eigenvalues --- 0.05399 0.05465 0.05571 0.05808 0.05855 Eigenvalues --- 0.06480 0.06757 0.06848 0.06871 0.06900 Eigenvalues --- 0.07151 0.07202 0.07270 0.07820 0.07885 Eigenvalues --- 0.08381 0.09661 0.09923 0.12143 0.13828 Eigenvalues --- 0.15591 0.15786 0.15918 0.15962 0.15974 Eigenvalues --- 0.15993 0.15995 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16002 0.16005 0.16013 Eigenvalues --- 0.16030 0.16036 0.16051 0.16104 0.16158 Eigenvalues --- 0.16195 0.16269 0.17077 0.19026 0.21669 Eigenvalues --- 0.21852 0.22074 0.22453 0.22904 0.23075 Eigenvalues --- 0.23356 0.24552 0.24738 0.25077 0.25348 Eigenvalues --- 0.25717 0.26984 0.27786 0.27990 0.28623 Eigenvalues --- 0.29161 0.29412 0.29609 0.29790 0.30356 Eigenvalues --- 0.30864 0.31234 0.31799 0.31867 0.31933 Eigenvalues --- 0.32000 0.32037 0.32087 0.32102 0.32120 Eigenvalues --- 0.32125 0.32140 0.32180 0.32220 0.32241 Eigenvalues --- 0.32244 0.32266 0.32284 0.32375 0.32447 Eigenvalues --- 0.32611 0.32990 0.33144 0.33300 0.33482 Eigenvalues --- 0.33947 0.34525 0.34660 0.35828 0.41607 Eigenvalues --- 0.43069 0.51723 0.53105 0.53584 0.53672 Eigenvalues --- 0.55148 0.55600 0.55825 0.56717 0.58136 Eigenvalues --- 0.58566 0.64781 0.94731 1.01476 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 12 RFO step: Lambda=-1.39681707D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.60066 -0.66026 -0.04933 0.08685 0.02208 Iteration 1 RMS(Cart)= 0.00373320 RMS(Int)= 0.00000328 Iteration 2 RMS(Cart)= 0.00000727 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88477 0.00001 0.00003 0.00002 0.00004 2.88481 R2 2.92331 -0.00001 0.00005 -0.00009 -0.00004 2.92327 R3 2.07831 0.00001 -0.00002 0.00002 0.00000 2.07831 R4 2.07470 0.00000 0.00001 -0.00001 -0.00001 2.07469 R5 2.88667 -0.00001 -0.00001 -0.00002 -0.00003 2.88664 R6 2.07420 0.00001 0.00001 0.00000 0.00002 2.07421 R7 2.07278 0.00001 0.00002 0.00000 0.00002 2.07280 R8 2.86370 0.00002 0.00006 0.00004 0.00009 2.86379 R9 2.08412 0.00001 0.00004 0.00000 0.00003 2.08415 R10 2.07898 0.00000 -0.00003 0.00000 -0.00003 2.07895 R11 2.56532 0.00006 0.00001 -0.00002 -0.00001 2.56531 R12 2.85624 0.00000 0.00002 -0.00004 -0.00002 2.85622 R13 2.92598 -0.00003 -0.00010 0.00003 -0.00007 2.92591 R14 2.78794 -0.00004 -0.00016 0.00008 -0.00009 2.78785 R15 2.92500 0.00002 0.00001 0.00010 0.00010 2.92510 R16 2.92409 0.00003 0.00008 0.00005 0.00013 2.92422 R17 2.06886 0.00000 0.00002 -0.00003 -0.00001 2.06885 R18 2.07197 0.00000 -0.00002 0.00002 0.00000 2.07197 R19 2.07259 0.00000 0.00001 -0.00001 -0.00001 2.07258 R20 2.06990 0.00001 0.00000 0.00001 0.00002 2.06992 R21 2.06998 0.00000 -0.00003 0.00001 -0.00002 2.06995 R22 2.07378 0.00001 0.00000 0.00000 0.00000 2.07378 R23 2.55847 0.00007 0.00000 0.00007 0.00006 2.55854 R24 2.05534 0.00001 0.00000 -0.00001 -0.00001 2.05533 R25 2.75188 -0.00004 0.00009 -0.00007 0.00002 2.75190 R26 2.05786 -0.00002 0.00006 -0.00003 0.00002 2.05788 R27 2.85219 0.00003 0.00002 0.00004 0.00006 2.85225 R28 2.58235 0.00007 -0.00006 0.00006 0.00001 2.58236 R29 2.06133 -0.00001 0.00001 -0.00002 -0.00001 2.06132 R30 2.07340 0.00000 -0.00006 0.00001 -0.00006 2.07335 R31 2.07369 0.00001 0.00007 0.00000 0.00007 2.07376 R32 2.71829 0.00001 0.00006 0.00001 0.00008 2.71836 R33 2.06116 0.00000 0.00000 -0.00001 -0.00001 2.06115 R34 2.56366 0.00003 -0.00001 -0.00001 -0.00003 2.56364 R35 2.04701 -0.00001 0.00004 0.00001 0.00005 2.04706 R36 2.76148 0.00001 0.00012 0.00001 0.00012 2.76161 R37 2.06249 0.00000 -0.00001 -0.00001 -0.00002 2.06247 R38 2.57119 0.00004 -0.00004 -0.00001 -0.00005 2.57114 R39 2.86879 0.00001 0.00004 -0.00005 -0.00001 2.86879 R40 2.77768 -0.00002 0.00001 0.00000 0.00001 2.77769 R41 2.05196 0.00001 -0.00001 0.00001 0.00000 2.05196 R42 2.30475 0.00007 0.00003 0.00004 0.00007 2.30482 R43 2.57342 0.00002 -0.00005 -0.00002 -0.00008 2.57334 R44 1.84361 0.00000 0.00000 -0.00001 -0.00001 1.84360 R45 2.07352 0.00002 0.00000 0.00003 0.00003 2.07355 R46 2.06544 0.00001 0.00003 0.00000 0.00003 2.06547 R47 2.07540 -0.00001 -0.00002 -0.00002 -0.00004 2.07536 R48 2.06213 0.00001 -0.00001 0.00004 0.00002 2.06216 R49 2.07781 0.00001 0.00002 -0.00001 0.00002 2.07783 R50 2.07688 -0.00001 -0.00002 -0.00001 -0.00003 2.07685 A1 1.96918 0.00000 -0.00002 -0.00011 -0.00013 1.96905 A2 1.89426 0.00000 -0.00011 0.00008 -0.00003 1.89423 A3 1.93756 0.00000 0.00003 0.00002 0.00005 1.93761 A4 1.90158 0.00001 0.00011 0.00000 0.00010 1.90168 A5 1.89921 0.00000 -0.00002 0.00000 -0.00002 1.89919 A6 1.85850 0.00000 0.00001 0.00002 0.00003 1.85853 A7 1.90642 -0.00001 0.00001 -0.00011 -0.00010 1.90631 A8 1.92307 0.00000 0.00005 -0.00003 0.00003 1.92310 A9 1.93173 0.00000 -0.00001 0.00007 0.00006 1.93178 A10 1.91644 0.00000 -0.00001 -0.00001 -0.00002 1.91642 A11 1.92593 0.00000 -0.00004 0.00004 -0.00001 1.92593 A12 1.85997 0.00000 0.00000 0.00005 0.00005 1.86002 A13 1.98641 0.00001 -0.00005 0.00001 -0.00004 1.98637 A14 1.91841 -0.00001 -0.00009 -0.00007 -0.00017 1.91825 A15 1.92797 0.00000 0.00004 0.00004 0.00008 1.92805 A16 1.89664 0.00000 -0.00006 -0.00006 -0.00011 1.89653 A17 1.89532 -0.00001 0.00013 0.00007 0.00020 1.89552 A18 1.83243 0.00000 0.00004 0.00002 0.00006 1.83249 A19 2.14284 -0.00002 -0.00011 -0.00003 -0.00014 2.14271 A20 1.96448 -0.00002 0.00006 0.00002 0.00008 1.96455 A21 2.17525 0.00005 0.00005 0.00002 0.00006 2.17531 A22 2.13834 -0.00001 0.00009 -0.00004 0.00005 2.13839 A23 2.13798 0.00004 -0.00015 -0.00007 -0.00022 2.13775 A24 2.00686 -0.00003 0.00006 0.00011 0.00017 2.00703 A25 1.94040 0.00002 0.00010 -0.00003 0.00007 1.94047 A26 1.86911 0.00001 0.00016 0.00003 0.00019 1.86929 A27 1.91998 -0.00002 -0.00008 -0.00011 -0.00019 1.91979 A28 1.93741 -0.00002 -0.00018 0.00015 -0.00003 1.93738 A29 1.90659 0.00000 0.00006 -0.00012 -0.00007 1.90652 A30 1.88950 0.00001 -0.00005 0.00009 0.00004 1.88954 A31 1.96642 -0.00001 -0.00014 -0.00003 -0.00018 1.96624 A32 1.94325 -0.00001 0.00001 0.00000 0.00001 1.94325 A33 1.91174 0.00000 -0.00003 0.00008 0.00005 1.91179 A34 1.88998 0.00001 0.00001 0.00001 0.00002 1.89000 A35 1.86752 0.00001 0.00010 0.00000 0.00010 1.86762 A36 1.88154 0.00000 0.00007 -0.00006 0.00001 1.88155 A37 1.94867 -0.00001 -0.00008 0.00007 -0.00001 1.94866 A38 1.93732 0.00001 0.00022 -0.00012 0.00009 1.93741 A39 1.92987 -0.00001 -0.00009 -0.00004 -0.00013 1.92974 A40 1.87349 0.00000 0.00008 0.00001 0.00009 1.87358 A41 1.88636 0.00001 -0.00008 0.00006 -0.00002 1.88634 A42 1.88568 0.00000 -0.00005 0.00003 -0.00002 1.88565 A43 2.19767 0.00001 -0.00040 -0.00004 -0.00044 2.19723 A44 2.02790 0.00001 0.00019 0.00006 0.00026 2.02816 A45 2.05594 -0.00002 0.00020 -0.00001 0.00019 2.05613 A46 2.20244 0.00001 0.00010 0.00005 0.00015 2.20259 A47 2.06639 -0.00002 -0.00025 -0.00007 -0.00032 2.06607 A48 2.01419 0.00002 0.00015 0.00001 0.00016 2.01436 A49 2.06689 -0.00002 -0.00008 -0.00004 -0.00012 2.06677 A50 2.06143 -0.00001 0.00008 -0.00008 0.00000 2.06143 A51 2.15486 0.00003 0.00000 0.00012 0.00012 2.15498 A52 1.96849 0.00000 -0.00001 0.00004 0.00003 1.96851 A53 1.93421 -0.00001 0.00006 -0.00011 -0.00005 1.93416 A54 1.93153 0.00001 -0.00004 0.00008 0.00004 1.93157 A55 1.88266 0.00000 -0.00002 -0.00005 -0.00007 1.88260 A56 1.87837 0.00000 0.00002 0.00003 0.00005 1.87842 A57 1.86443 0.00000 -0.00001 0.00001 0.00000 1.86442 A58 2.22936 0.00000 -0.00014 0.00011 -0.00003 2.22933 A59 2.04055 -0.00002 0.00009 -0.00011 -0.00002 2.04053 A60 2.01327 0.00001 0.00005 0.00000 0.00005 2.01332 A61 2.14187 0.00001 0.00005 0.00005 0.00010 2.14197 A62 2.07109 0.00000 -0.00006 0.00002 -0.00005 2.07105 A63 2.07012 0.00000 0.00002 -0.00006 -0.00005 2.07008 A64 2.23259 -0.00001 -0.00023 -0.00026 -0.00050 2.23210 A65 2.04789 0.00000 0.00007 0.00012 0.00019 2.04808 A66 1.99599 0.00001 0.00012 0.00016 0.00028 1.99627 A67 2.26360 0.00000 -0.00013 -0.00025 -0.00038 2.26321 A68 1.97036 0.00002 0.00004 0.00016 0.00020 1.97056 A69 2.04923 -0.00002 0.00009 0.00009 0.00018 2.04942 A70 2.32090 0.00001 -0.00030 -0.00010 -0.00040 2.32050 A71 2.04631 -0.00002 0.00009 0.00003 0.00012 2.04643 A72 1.91449 0.00001 0.00021 0.00008 0.00029 1.91478 A73 2.13479 -0.00001 0.00002 -0.00004 -0.00002 2.13477 A74 2.04103 0.00003 -0.00006 -0.00004 -0.00009 2.04094 A75 2.10667 -0.00002 0.00003 0.00009 0.00011 2.10678 A76 1.82317 -0.00001 0.00002 -0.00013 -0.00011 1.82306 A77 1.93678 -0.00003 -0.00004 -0.00010 -0.00015 1.93663 A78 1.95727 0.00000 -0.00003 0.00000 -0.00003 1.95724 A79 1.92292 0.00003 0.00008 0.00007 0.00016 1.92308 A80 1.89494 0.00000 -0.00006 0.00000 -0.00006 1.89488 A81 1.86146 0.00000 0.00006 -0.00004 0.00002 1.86148 A82 1.88724 0.00000 -0.00001 0.00008 0.00007 1.88731 A83 1.97418 0.00000 0.00009 -0.00006 0.00003 1.97421 A84 1.94667 0.00000 -0.00019 0.00001 -0.00017 1.94649 A85 1.91155 0.00000 0.00006 0.00002 0.00008 1.91162 A86 1.88315 -0.00001 -0.00007 -0.00003 -0.00011 1.88304 A87 1.89219 0.00001 0.00004 0.00007 0.00011 1.89230 A88 1.85128 0.00000 0.00008 0.00000 0.00008 1.85136 D1 -1.07512 -0.00001 0.00011 -0.00031 -0.00020 -1.07532 D2 1.03147 -0.00001 0.00014 -0.00042 -0.00027 1.03120 D3 3.08421 0.00000 0.00017 -0.00033 -0.00016 3.08405 D4 1.03406 0.00000 0.00016 -0.00033 -0.00017 1.03389 D5 3.14065 0.00000 0.00019 -0.00044 -0.00024 3.14041 D6 -1.08980 0.00000 0.00022 -0.00035 -0.00013 -1.08993 D7 3.07092 0.00000 0.00012 -0.00024 -0.00012 3.07080 D8 -1.10568 0.00000 0.00016 -0.00035 -0.00019 -1.10587 D9 0.94706 0.00000 0.00018 -0.00026 -0.00008 0.94698 D10 0.75298 0.00001 -0.00035 0.00038 0.00003 0.75301 D11 2.87215 0.00000 -0.00042 0.00057 0.00015 2.87231 D12 -1.36131 0.00001 -0.00043 0.00063 0.00020 -1.36111 D13 -1.35202 0.00001 -0.00028 0.00036 0.00008 -1.35194 D14 0.76716 0.00000 -0.00034 0.00054 0.00020 0.76736 D15 2.81687 0.00001 -0.00036 0.00061 0.00025 2.81712 D16 2.91148 0.00000 -0.00034 0.00033 0.00000 2.91148 D17 -1.25253 0.00000 -0.00040 0.00052 0.00012 -1.25242 D18 0.79719 0.00001 -0.00042 0.00058 0.00016 0.79735 D19 0.79672 0.00001 0.00046 0.00011 0.00058 0.79730 D20 -1.33511 0.00001 0.00064 0.00023 0.00088 -1.33424 D21 2.93404 0.00001 0.00063 0.00024 0.00086 2.93490 D22 -1.31392 0.00001 0.00039 0.00022 0.00062 -1.31330 D23 2.83743 0.00000 0.00057 0.00035 0.00092 2.83835 D24 0.82340 0.00001 0.00055 0.00035 0.00090 0.82431 D25 2.92407 0.00001 0.00042 0.00015 0.00057 2.92465 D26 0.79224 0.00000 0.00061 0.00027 0.00088 0.79312 D27 -1.22179 0.00001 0.00059 0.00027 0.00086 -1.22093 D28 -0.24581 0.00000 -0.00076 0.00001 -0.00075 -0.24657 D29 2.93172 0.00000 -0.00065 -0.00010 -0.00075 2.93097 D30 1.89799 -0.00001 -0.00096 -0.00012 -0.00108 1.89691 D31 -1.20766 -0.00001 -0.00085 -0.00023 -0.00108 -1.20874 D32 -2.40099 0.00000 -0.00087 -0.00010 -0.00097 -2.40196 D33 0.77655 -0.00001 -0.00077 -0.00021 -0.00097 0.77558 D34 -0.07849 -0.00001 0.00052 0.00004 0.00057 -0.07792 D35 3.05850 0.00000 0.00075 -0.00009 0.00066 3.05916 D36 3.02276 -0.00001 0.00040 0.00017 0.00057 3.02333 D37 -0.12344 0.00000 0.00063 0.00003 0.00066 -0.12277 D38 2.85259 0.00000 -0.00115 0.00062 -0.00053 2.85207 D39 -1.30400 -0.00001 -0.00132 0.00055 -0.00078 -1.30478 D40 0.73992 -0.00001 -0.00130 0.00056 -0.00074 0.73919 D41 -0.25227 0.00000 -0.00104 0.00051 -0.00053 -0.25279 D42 1.87432 -0.00001 -0.00121 0.00043 -0.00078 1.87355 D43 -2.36494 -0.00001 -0.00119 0.00045 -0.00074 -2.36567 D44 -0.17438 0.00001 0.00004 -0.00025 -0.00021 -0.17459 D45 -2.25312 0.00000 -0.00011 -0.00036 -0.00047 -2.25359 D46 1.94775 -0.00001 0.00004 -0.00049 -0.00046 1.94729 D47 2.97150 0.00000 -0.00018 -0.00012 -0.00030 2.97120 D48 0.89276 -0.00001 -0.00032 -0.00023 -0.00056 0.89220 D49 -1.18956 -0.00001 -0.00018 -0.00036 -0.00054 -1.19010 D50 -0.81586 -0.00001 -0.00067 -0.00123 -0.00190 -0.81776 D51 2.38963 -0.00001 -0.00058 -0.00138 -0.00196 2.38767 D52 2.32145 -0.00001 -0.00046 -0.00136 -0.00181 2.31964 D53 -0.75624 0.00000 -0.00037 -0.00151 -0.00187 -0.75812 D54 2.95427 0.00000 0.00069 0.00054 0.00123 2.95549 D55 -1.20159 -0.00001 0.00061 0.00053 0.00113 -1.20045 D56 0.87780 -0.00001 0.00067 0.00051 0.00118 0.87898 D57 -1.20787 0.00001 0.00080 0.00061 0.00142 -1.20645 D58 0.91946 0.00001 0.00072 0.00060 0.00132 0.92079 D59 2.99885 0.00001 0.00079 0.00058 0.00137 3.00022 D60 0.88466 0.00001 0.00073 0.00061 0.00134 0.88600 D61 3.01200 0.00000 0.00064 0.00060 0.00124 3.01324 D62 -1.19181 0.00000 0.00071 0.00058 0.00129 -1.19052 D63 1.02063 0.00000 0.00038 -0.00048 -0.00010 1.02053 D64 3.11031 0.00001 0.00057 -0.00051 0.00006 3.11038 D65 -1.08030 0.00000 0.00060 -0.00058 0.00001 -1.08029 D66 -1.11380 -0.00001 0.00027 -0.00030 -0.00003 -1.11382 D67 0.97589 0.00000 0.00046 -0.00032 0.00014 0.97603 D68 3.06846 -0.00001 0.00049 -0.00040 0.00009 3.06855 D69 3.05764 0.00001 0.00049 -0.00046 0.00003 3.05767 D70 -1.13586 0.00001 0.00069 -0.00049 0.00020 -1.13566 D71 0.95671 0.00001 0.00071 -0.00056 0.00015 0.95686 D72 -3.12615 0.00000 0.00027 -0.00005 0.00022 -3.12593 D73 -0.00505 0.00000 0.00027 -0.00029 -0.00002 -0.00507 D74 -0.04937 0.00000 0.00018 0.00010 0.00028 -0.04909 D75 3.07172 -0.00001 0.00018 -0.00013 0.00004 3.07176 D76 -0.01444 -0.00003 -0.00103 -0.00104 -0.00207 -0.01652 D77 3.12435 -0.00003 -0.00154 -0.00090 -0.00244 3.12191 D78 -3.13607 -0.00002 -0.00102 -0.00081 -0.00183 -3.13791 D79 0.00272 -0.00002 -0.00154 -0.00067 -0.00220 0.00052 D80 3.12670 0.00001 0.00311 0.00166 0.00477 3.13146 D81 -1.04372 0.00001 0.00312 0.00154 0.00466 -1.03906 D82 1.02138 0.00000 0.00312 0.00153 0.00465 1.02604 D83 -0.01193 0.00001 0.00365 0.00150 0.00515 -0.00678 D84 2.10083 0.00001 0.00366 0.00139 0.00505 2.10588 D85 -2.11725 0.00000 0.00366 0.00138 0.00504 -2.11221 D86 -3.14087 0.00002 0.00036 0.00054 0.00090 -3.13996 D87 -0.00005 0.00001 0.00051 0.00019 0.00070 0.00065 D88 -0.00223 0.00002 -0.00018 0.00070 0.00051 -0.00171 D89 3.13859 0.00001 -0.00003 0.00035 0.00031 3.13890 D90 -3.12424 0.00001 0.00044 0.00030 0.00074 -3.12351 D91 0.00203 0.00001 0.00063 0.00041 0.00105 0.00308 D92 0.01811 0.00002 0.00029 0.00064 0.00093 0.01905 D93 -3.13880 0.00002 0.00049 0.00076 0.00125 -3.13755 D94 3.06037 0.00001 -0.00018 0.00040 0.00022 3.06059 D95 0.05089 0.00001 0.00021 0.00022 0.00043 0.05132 D96 -0.06591 0.00001 -0.00037 0.00028 -0.00009 -0.06600 D97 -3.07539 0.00001 0.00002 0.00010 0.00012 -3.07528 D98 0.62055 0.00002 0.00135 0.00136 0.00271 0.62326 D99 -2.52004 0.00002 0.00149 0.00145 0.00295 -2.51710 D100 -2.64985 0.00002 0.00097 0.00153 0.00250 -2.64735 D101 0.49274 0.00003 0.00111 0.00163 0.00274 0.49548 D102 0.14596 -0.00001 0.00007 -0.00031 -0.00024 0.14572 D103 -3.06132 -0.00001 0.00012 0.00001 0.00013 -3.06120 D104 -2.99667 -0.00002 -0.00008 -0.00040 -0.00049 -2.99716 D105 0.07923 -0.00001 -0.00003 -0.00009 -0.00012 0.07911 D106 1.02348 0.00001 0.00041 0.00105 0.00146 1.02493 D107 -3.13714 -0.00001 0.00029 0.00097 0.00126 -3.13588 D108 -1.03412 0.00001 0.00031 0.00112 0.00143 -1.03269 D109 -2.11725 0.00001 0.00054 0.00113 0.00167 -2.11558 D110 0.00532 0.00000 0.00041 0.00106 0.00147 0.00679 D111 2.10834 0.00002 0.00043 0.00120 0.00164 2.10998 D112 -3.09853 0.00001 0.00040 0.00080 0.00120 -3.09733 D113 0.08277 0.00001 0.00061 0.00065 0.00126 0.08403 D114 0.10509 0.00000 0.00035 0.00051 0.00086 0.10595 D115 -2.99679 0.00001 0.00056 0.00036 0.00092 -2.99588 D116 3.08104 -0.00001 -0.00018 0.00010 -0.00008 3.08096 D117 -0.02152 0.00000 0.00003 -0.00005 -0.00002 -0.02154 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.023961 0.001800 NO RMS Displacement 0.003734 0.001200 NO Predicted change in Energy=-4.694264D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.078013 -0.181697 0.049198 2 6 0 0.208489 -0.436657 1.526813 3 6 0 1.719013 -0.433038 1.754176 4 6 0 2.436963 0.716725 1.076540 5 6 0 1.854711 1.485773 0.121363 6 6 0 0.438927 1.194104 -0.433435 7 6 0 0.445504 1.160596 -1.980954 8 1 0 0.617909 2.147037 -2.423413 9 1 0 1.210841 0.474086 -2.361935 10 1 0 -0.528735 0.811819 -2.344417 11 6 0 -0.527999 2.312589 0.023274 12 1 0 -0.640231 2.329814 1.112729 13 1 0 -0.160914 3.298166 -0.282873 14 1 0 -1.521709 2.167553 -0.419210 15 6 0 2.521838 2.665397 -0.461593 16 6 0 3.156748 3.640847 0.230135 17 6 0 3.801446 4.817064 -0.336889 18 6 0 3.797015 4.985721 -1.836777 19 1 0 4.294772 5.900755 -2.160503 20 1 0 4.296261 4.139904 -2.325779 21 1 0 2.769265 5.012930 -2.220499 22 6 0 4.375958 5.712683 0.520541 23 6 0 5.059976 6.934057 0.189425 24 6 0 5.613295 7.742401 1.127952 25 6 0 6.408173 8.950292 0.916289 26 6 0 6.291348 9.910358 -0.040699 27 6 0 5.280127 10.177241 -1.073553 28 8 0 5.393317 11.087958 -1.876891 29 8 0 4.171552 9.386401 -1.070464 30 1 0 3.609544 9.752140 -1.779095 31 1 0 7.045397 10.691540 -0.055958 32 6 0 7.517484 9.114433 1.939569 33 1 0 8.199005 8.254667 1.920997 34 1 0 8.100134 10.024088 1.773160 35 1 0 7.095152 9.159495 2.952346 36 1 0 5.567140 7.409725 2.166403 37 1 0 5.148959 7.213458 -0.853390 38 1 0 4.314342 5.485838 1.585621 39 1 0 3.185619 3.570091 1.316434 40 1 0 2.440724 2.778859 -1.540247 41 6 0 3.865279 0.866769 1.547573 42 1 0 4.473053 1.482942 0.882923 43 1 0 3.914045 1.306337 2.554245 44 1 0 4.332474 -0.124941 1.625591 45 1 0 2.154846 -1.381013 1.396763 46 1 0 1.946029 -0.403235 2.830220 47 1 0 -0.262221 0.339917 2.143377 48 1 0 -0.222902 -1.393428 1.845617 49 1 0 0.405807 -0.972702 -0.542218 50 1 0 -1.153507 -0.249377 -0.160742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526576 0.000000 3 C 2.489864 1.527544 0.000000 4 C 2.861416 2.549340 1.515453 0.000000 5 C 2.553641 2.895009 2.523159 1.357504 0.000000 6 C 1.546929 2.560285 3.011952 2.549522 1.548326 7 C 2.489445 3.861583 4.255901 3.675759 2.551733 8 H 3.467148 4.737867 5.032044 4.195762 2.905655 9 H 2.811540 4.117830 4.245407 3.658601 2.757689 10 H 2.630517 4.133838 4.837407 4.528505 3.495011 11 C 2.534684 3.218913 3.947601 3.528053 2.523995 12 H 2.784757 2.923209 3.689286 3.474549 2.814239 13 H 3.496654 4.166573 4.648181 3.906509 2.740606 14 H 2.796897 3.682730 4.689238 4.473618 3.486725 15 C 3.889226 4.350642 3.892873 2.484025 1.475266 16 C 5.010814 5.196118 4.581083 3.128096 2.520213 17 C 6.339312 6.632067 6.022679 4.546689 3.885521 18 C 6.728666 7.320754 6.824661 5.344295 4.456063 19 H 7.810265 8.393855 7.878844 6.387806 5.536504 20 H 6.591739 7.245499 6.648311 5.172129 4.358220 21 H 6.343711 7.092103 6.823462 5.425704 4.331462 22 C 7.402955 7.496318 6.808165 5.387805 4.937895 23 C 8.777958 8.924851 8.239210 6.806055 6.321563 24 C 9.815601 9.811627 9.077191 7.710503 7.367875 25 C 11.234575 11.266039 10.523173 9.142637 8.779805 26 C 11.934254 12.104503 11.450488 10.031321 9.522796 27 C 11.716562 12.047334 11.543640 10.109790 9.418223 28 O 12.674793 13.087566 12.626104 11.181469 10.426730 29 O 10.529052 10.906154 10.507851 9.098445 8.319142 30 H 10.752760 11.238674 10.945135 9.548211 8.661640 31 H 12.999281 13.156187 12.466082 11.046137 10.569807 32 C 12.152494 12.033915 11.171878 9.852818 9.673124 33 H 11.965989 11.812826 10.839481 9.525482 9.450221 34 H 13.191367 13.105951 12.250329 10.917133 10.706847 35 H 12.130146 11.897244 11.061428 9.823327 9.714047 36 H 9.694328 9.523126 8.745682 7.468739 7.284060 37 H 9.100781 9.412644 8.776835 7.299801 6.678966 38 H 7.333098 7.206763 6.465078 5.150549 4.918776 39 H 5.131578 4.996158 4.285743 2.959685 2.746615 40 H 4.199436 4.972854 4.657293 3.331665 2.185505 41 C 4.346718 3.882198 2.517666 1.511446 2.541579 42 H 4.917145 4.720801 3.466237 2.184087 2.726847 43 H 4.942270 4.221942 2.912680 2.170950 3.192487 44 H 4.684083 4.136929 2.634699 2.145418 3.316084 45 H 2.870531 2.167263 1.102884 2.140710 3.152014 46 H 3.446724 2.172333 1.100133 2.137924 3.303724 47 H 2.166009 1.097627 2.161995 2.926725 3.143712 48 H 2.171729 1.096879 2.168350 3.481250 3.947065 49 H 1.099793 2.146432 2.699847 3.098409 2.929806 50 H 1.097881 2.176683 3.457168 3.918634 3.484207 6 7 8 9 10 6 C 0.000000 7 C 1.547896 0.000000 8 H 2.213623 1.094788 0.000000 9 H 2.198497 1.096441 1.775983 0.000000 10 H 2.175860 1.096764 1.761772 1.772144 0.000000 11 C 1.547430 2.508332 2.706804 3.477482 2.803261 12 H 2.201145 3.480915 3.757741 4.352411 3.777380 13 H 2.193070 2.796504 2.552170 3.765586 3.250720 14 H 2.189041 2.706092 2.931760 3.756174 2.555471 15 C 2.550296 2.980613 2.782513 3.183058 4.035688 16 C 3.716641 4.288520 3.964654 4.531419 5.311732 17 C 4.943854 5.228294 4.649465 5.447339 6.230780 18 C 5.255709 5.087730 4.302206 5.226752 6.032517 19 H 6.324781 6.108863 5.261068 6.244993 7.014079 20 H 5.209388 4.880934 4.184653 4.791591 5.861492 21 H 4.817416 4.505300 3.589268 4.801020 5.342424 22 C 6.068595 6.513636 5.958492 6.765319 7.502165 23 C 7.395208 7.703036 7.033807 7.940813 8.668094 24 C 8.490713 8.927012 8.299046 9.186366 9.890139 25 C 9.879883 10.228725 9.537559 10.469244 11.179787 26 C 10.506100 10.700319 9.906280 10.965533 11.601899 27 C 10.224662 10.271166 9.383100 10.600483 11.093652 28 O 11.158758 11.092529 10.151023 11.418522 11.869638 29 O 9.025077 9.076139 8.177239 9.479613 9.860989 30 H 9.225161 9.157867 8.197720 9.600821 9.867841 31 H 11.575371 11.751728 10.951071 11.989826 12.657544 32 C 10.884334 11.342264 10.732397 11.529626 12.329947 33 H 10.752381 11.210167 10.660678 11.301123 12.237777 34 H 11.896712 12.298302 11.646581 12.480541 13.276962 35 H 10.918622 11.512501 10.955730 11.760231 12.484513 36 H 8.467093 9.082034 8.559040 9.358754 10.051843 37 H 7.654631 7.747970 6.975959 7.950070 8.685641 38 H 6.124900 6.811468 6.394025 7.094545 7.794039 39 H 4.031336 4.917995 4.754437 5.197633 5.899688 40 H 2.782745 2.606512 2.121752 2.738569 3.651523 41 C 3.971325 4.922570 5.287081 4.741781 5.870091 42 H 4.253280 4.952459 5.122012 4.710512 5.990327 43 H 4.584242 5.711397 6.028961 5.671753 6.631722 44 H 4.597736 5.456035 5.945949 5.099391 6.345852 45 H 3.595168 4.559671 5.422459 4.296551 5.099662 46 H 3.933737 5.276792 5.989027 5.316828 5.863248 47 H 2.803784 4.264328 4.989577 4.741914 4.520400 48 H 3.511042 4.648919 5.609498 4.821485 4.744790 49 H 2.169788 2.573421 3.649199 2.460212 2.702925 50 H 2.166528 2.803217 3.741710 3.310406 2.506973 11 12 13 14 15 11 C 0.000000 12 H 1.095356 0.000000 13 H 1.095372 1.764981 0.000000 14 H 1.097399 1.774871 1.774440 0.000000 15 C 3.108227 3.548208 2.762155 4.074299 0.000000 16 C 3.922298 4.112763 3.374535 4.947747 1.353920 17 C 5.014599 5.293042 4.243850 5.946651 2.506515 18 C 5.413979 5.953367 4.574676 6.183882 2.983473 19 H 6.395540 6.915195 5.491093 7.127436 4.061666 20 H 5.668387 6.282413 4.974776 6.432258 2.966132 21 H 4.816462 5.471214 3.909061 5.454656 2.943787 22 C 5.988048 6.079198 5.201786 6.945039 3.699771 23 C 7.253347 7.385384 6.379691 8.149146 5.008735 24 C 8.271558 8.270606 7.421802 9.185909 6.153026 25 C 9.641943 9.672090 8.748567 10.520083 7.516785 26 C 10.209489 10.336432 9.241829 11.006278 8.177763 27 C 9.838196 10.070381 8.806349 10.528449 8.025613 28 O 10.755450 11.047470 9.699032 11.380511 9.010438 29 O 8.562760 8.815611 7.513798 9.216785 6.947242 30 H 8.701420 9.028519 7.622914 9.257700 7.289777 31 H 11.294664 11.417231 10.326877 12.090724 9.222044 32 C 10.708271 10.642511 9.885647 11.641735 8.503654 33 H 10.727080 10.671891 9.965550 11.705631 8.315461 34 H 11.703589 11.663276 10.849434 12.613940 9.500623 35 H 10.657018 10.481645 9.872807 11.597627 8.645432 36 H 8.229491 8.089943 7.464213 9.187902 6.220038 37 H 7.550822 7.824981 6.621915 8.375409 5.266890 38 H 5.996558 5.893378 5.320253 7.006415 3.919061 39 H 4.128503 4.027022 3.719007 5.209463 2.102488 40 H 3.387525 4.090502 2.935846 4.163087 1.087635 41 C 4.869782 4.757016 5.047025 5.880468 3.012747 42 H 5.141773 5.188031 5.111533 6.172634 2.648238 43 H 5.210578 4.885376 5.349946 6.255441 3.588950 44 H 5.668614 5.569259 5.962419 6.611218 3.926923 45 H 4.767267 4.654392 5.484400 5.422834 4.467841 46 H 4.623360 4.136190 5.275502 5.403049 4.536969 47 H 2.908077 2.272623 3.827296 3.390194 4.465950 48 H 4.141085 3.817567 5.152220 4.415532 5.415798 49 H 3.461923 3.839226 4.316103 3.686685 4.209496 50 H 2.643632 2.921884 3.685813 2.458440 4.700487 16 17 18 19 20 16 C 0.000000 17 C 1.456241 0.000000 18 C 2.547696 1.509347 0.000000 19 H 3.481010 2.177917 1.090801 0.000000 20 H 2.842577 2.158488 1.097167 1.768591 0.000000 21 H 2.835200 2.156790 1.097384 1.766070 1.762094 22 C 2.421429 1.366523 2.533891 2.688859 3.252926 23 C 3.803836 2.518445 3.081652 2.678697 3.836249 24 C 4.864509 3.739807 4.437092 3.993007 5.161475 25 C 6.263608 5.044706 5.487745 4.820041 6.173411 26 C 7.014687 5.677058 5.805139 4.955482 6.519210 27 C 6.995198 5.608981 5.452891 4.521142 6.243837 28 O 8.056131 6.650546 6.307700 5.309832 7.048438 29 O 5.977690 4.642623 4.482577 3.654189 5.396026 30 H 6.449026 5.145071 4.770453 3.930417 5.680461 31 H 8.057029 6.716518 6.802917 5.911571 7.458805 32 C 7.204050 6.120342 6.719297 6.125700 7.301740 33 H 7.040647 6.021104 6.647134 6.119035 7.085040 34 H 8.219718 7.074187 7.545437 6.852472 8.117535 35 H 7.305953 6.365869 7.157780 6.678529 7.803121 36 H 4.874789 4.013233 5.003458 4.755842 5.699698 37 H 4.231605 2.797368 2.785250 2.039944 3.513084 38 H 2.565416 2.099135 3.497221 3.769083 4.136534 39 H 1.088984 2.160478 3.510065 4.330278 3.850185 40 H 2.095225 2.730185 2.607239 3.683536 2.431567 41 C 3.151693 4.377226 5.331440 6.267002 5.089402 42 H 2.610622 3.613222 4.485896 5.367616 4.169709 43 H 3.380078 4.549345 5.729978 6.594125 5.655955 44 H 4.184590 5.343850 6.196255 7.116526 5.814081 45 H 5.252039 6.643268 7.327196 8.381979 6.994534 46 H 4.957911 6.381588 7.365314 8.376407 7.262783 47 H 5.123083 6.535286 7.341834 8.379289 7.429200 48 H 6.275009 7.715498 8.391263 9.469080 8.272916 49 H 5.426697 6.715200 6.977032 8.061470 6.667493 50 H 5.819357 7.088822 7.397500 8.456175 7.324830 21 22 23 24 25 21 H 0.000000 22 C 3.253370 0.000000 23 C 3.840028 1.438496 0.000000 24 C 5.172102 2.453509 1.356619 0.000000 25 C 6.211594 3.842997 2.532029 1.461380 0.000000 26 C 6.414156 4.648030 3.229180 2.554513 1.360588 27 C 5.855768 4.826068 3.487381 3.299405 2.595643 28 O 6.626437 5.972962 4.651415 4.502246 3.660792 29 O 4.734579 4.008651 2.896654 3.100708 3.023219 30 H 4.833324 4.710937 3.731007 4.062634 3.967415 31 H 7.430824 5.678668 4.256852 3.485682 2.093624 32 C 7.528219 4.843008 3.722417 2.483371 1.518096 33 H 7.559294 4.799859 3.820452 2.752677 2.168043 34 H 8.335417 5.833245 4.615091 3.436096 2.179449 35 H 7.916162 5.018785 4.090018 2.744534 2.158990 36 H 5.728668 2.647211 2.095690 1.091413 2.154871 37 H 3.517706 2.176589 1.083257 2.102642 2.781002 38 H 4.134907 1.090711 2.145384 2.643637 4.102996 39 H 3.842529 2.577025 4.012435 4.830871 6.284229 40 H 2.358337 4.074225 5.207487 6.466935 7.737041 41 C 5.708788 4.979807 6.331181 7.106755 8.497540 42 H 4.999494 4.246347 5.526308 6.367184 7.714086 43 H 6.152035 4.874957 6.211020 6.807693 8.205707 44 H 6.605585 5.941455 7.240255 7.986440 9.336567 45 H 7.371879 7.484760 8.890323 9.760626 11.182912 46 H 7.451330 6.974498 8.396804 9.093841 10.538611 47 H 7.076042 7.280998 8.696344 9.505238 10.960770 48 H 8.156456 8.567506 9.999938 10.864603 12.321824 49 H 6.650590 7.847671 9.203990 10.288850 11.688518 50 H 6.879143 8.159981 9.504299 10.550775 11.957128 26 27 28 29 30 26 C 0.000000 27 C 1.469892 0.000000 28 O 2.358982 1.219659 0.000000 29 O 2.414225 1.361755 2.244622 0.000000 30 H 3.199863 1.862619 2.230654 0.975590 0.000000 31 H 1.085849 2.101471 2.490444 3.315358 3.956863 32 C 2.461376 3.900543 4.792937 4.508828 5.432047 33 H 3.198237 4.602551 5.506666 5.142960 6.082455 34 H 2.564124 4.009947 4.667071 4.891483 5.732179 35 H 3.188765 4.531886 5.471448 4.978145 5.906541 36 H 3.413055 4.270695 5.468805 4.041314 4.988591 37 H 3.039538 2.974843 4.014849 2.392515 3.109926 38 H 5.111736 5.478432 6.673599 4.721183 5.478995 39 H 7.189322 7.331674 8.461062 6.363867 6.926741 40 H 8.242222 7.938266 8.824525 6.846610 7.074591 41 C 9.497101 9.775326 10.887358 8.918075 9.491151 42 H 8.670676 8.948185 10.035925 8.146858 8.729928 43 H 9.295939 9.680911 10.839895 8.859586 9.497481 44 H 10.359582 10.691978 11.794993 9.887377 10.472404 45 H 12.110822 12.225510 13.292093 11.229048 11.668304 46 H 11.553968 11.760192 12.887520 10.770573 11.275846 47 H 11.803084 11.740495 12.793281 10.574781 10.907167 48 H 13.182155 13.140976 14.183933 12.000811 12.330850 49 H 12.382734 12.180417 13.119303 11.034985 11.261263 50 H 12.596050 12.285733 13.203833 11.046812 11.195358 31 32 33 34 35 31 H 0.000000 32 C 2.586940 0.000000 33 H 3.343279 1.097276 0.000000 34 H 2.214416 1.092998 1.778337 0.000000 35 H 3.376319 1.098232 1.760933 1.774257 0.000000 36 H 4.230182 2.600255 2.775043 3.661365 2.452392 37 H 4.040969 4.126044 4.252542 4.848488 4.696632 38 H 6.103506 4.853051 4.782207 5.912961 4.805892 39 H 8.215618 7.063504 6.888018 8.124970 7.014421 40 H 9.274516 8.833013 8.667323 9.772458 9.086232 41 C 10.450387 9.028634 8.573311 10.091649 9.009705 42 H 9.607119 8.284005 7.798499 9.321986 8.371821 43 H 10.232329 8.621425 8.187868 9.702196 8.482336 44 H 11.277580 9.777981 9.233372 10.826810 9.777189 45 H 13.106275 11.798599 11.386528 12.867185 11.744309 46 H 12.547016 11.064374 10.718473 12.153989 10.861592 47 H 12.860578 11.728491 11.588144 12.800360 11.513919 48 H 14.229919 13.051343 12.807026 14.129325 12.889645 49 H 13.430382 12.589103 12.326626 13.619583 12.634110 50 H 13.672478 12.933612 12.811006 13.961157 12.894129 36 37 38 39 40 36 H 0.000000 37 H 3.054921 0.000000 38 H 2.368154 3.103229 0.000000 39 H 4.597486 4.673004 2.239769 0.000000 40 H 6.705121 5.241371 4.539739 3.056394 0.000000 41 C 6.788929 6.906006 4.641003 2.797019 3.901292 42 H 6.162070 6.025815 4.067205 2.490303 3.417824 43 H 6.335179 6.930445 4.308909 2.680926 4.593895 44 H 7.654284 7.788715 5.610951 3.881252 4.693965 45 H 9.461140 9.375118 7.200884 5.057903 5.100225 46 H 8.636865 9.046643 6.468316 4.428933 5.428759 47 H 9.163197 9.247002 6.909162 4.796401 5.179135 48 H 10.541489 10.498572 8.244906 6.044383 5.997246 49 H 10.209852 9.466126 7.843283 5.640826 4.383054 50 H 10.452011 9.792586 8.114175 5.966439 4.898136 41 42 43 44 45 41 C 0.000000 42 H 1.091246 0.000000 43 H 1.099540 1.771157 0.000000 44 H 1.099021 1.776683 1.756712 0.000000 45 H 2.828577 3.720262 3.414147 2.524311 0.000000 46 H 2.634694 3.706140 2.621428 2.687694 1.747700 47 H 4.203428 5.031706 4.306272 4.647087 3.059615 48 H 4.680869 5.590372 4.990512 4.733806 2.419774 49 H 4.440589 4.960212 5.204790 4.564736 2.643010 50 H 5.417779 5.978991 5.955794 5.770828 3.827743 46 47 48 49 50 46 H 0.000000 47 H 2.429073 0.000000 48 H 2.579570 1.759173 0.000000 49 H 3.750988 3.062948 2.504804 0.000000 50 H 4.310063 2.539807 2.490052 1.760733 0.000000 Stoichiometry C20H28O2 Framework group C1[X(C20H28O2)] Deg. of freedom 144 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 -5.795077 -0.666714 -0.311521 2 6 0 -5.951517 0.695888 -0.981802 3 6 0 -5.231885 1.752984 -0.146297 4 6 0 -3.847309 1.336039 0.307249 5 6 0 -3.408643 0.052944 0.243552 6 6 0 -4.318913 -1.116677 -0.204452 7 6 0 -4.270392 -2.279695 0.815851 8 1 0 -3.302806 -2.791783 0.825923 9 1 0 -4.484184 -1.928078 1.832139 10 1 0 -5.027231 -3.029074 0.554092 11 6 0 -3.827847 -1.650103 -1.571510 12 1 0 -3.919395 -0.892614 -2.357408 13 1 0 -2.773841 -1.944239 -1.522575 14 1 0 -4.411961 -2.528131 -1.875091 15 6 0 -2.026980 -0.330200 0.590852 16 6 0 -0.901011 0.293961 0.171667 17 6 0 0.466100 -0.089264 0.495372 18 6 0 0.683932 -1.279260 1.397917 19 1 0 1.739984 -1.490378 1.571208 20 1 0 0.207803 -1.120996 2.373637 21 1 0 0.231316 -2.180910 0.966155 22 6 0 1.485130 0.647853 -0.039065 23 6 0 2.899308 0.454316 0.139584 24 6 0 3.827846 1.265145 -0.426798 25 6 0 5.277850 1.231161 -0.248001 26 6 0 6.107897 0.165865 -0.082575 27 6 0 5.904298 -1.286764 -0.177434 28 8 0 6.794517 -2.086613 0.057765 29 8 0 4.678240 -1.712204 -0.589936 30 1 0 4.761833 -2.682856 -0.641168 31 1 0 7.155359 0.376985 0.110611 32 6 0 5.906327 2.613047 -0.252988 33 1 0 5.483070 3.239628 0.542161 34 1 0 6.990963 2.572770 -0.124202 35 1 0 5.693501 3.122696 -1.202239 36 1 0 3.464392 2.120781 -0.998612 37 1 0 3.236979 -0.364586 0.763142 38 1 0 1.205555 1.484970 -0.679942 39 1 0 -1.001444 1.156438 -0.485549 40 1 0 -1.914704 -1.229469 1.192233 41 6 0 -3.050893 2.489078 0.873546 42 1 0 -2.186933 2.167169 1.457296 43 1 0 -2.691332 3.159482 0.079656 44 1 0 -3.697485 3.100492 1.518479 45 1 0 -5.834298 2.002771 0.743117 46 1 0 -5.148404 2.695575 -0.707409 47 1 0 -5.528394 0.670741 -1.994284 48 1 0 -7.011893 0.953873 -1.092200 49 1 0 -6.225729 -0.610719 0.698899 50 1 0 -6.362106 -1.437627 -0.849587 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6247943 0.0843683 0.0776635 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 386 symmetry adapted basis functions of A symmetry. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1680.4448291016 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 386 RedAO= T EigKep= 1.20D-03 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Initial guess from the checkpoint file: "/scratch/webmo-13362/379053/Gau-2543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000304 0.000026 -0.000014 Ang= 0.04 deg. ExpMin= 1.61D-01 ExpMax= 5.48D+03 ExpMxC= 8.25D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. 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. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -929.399487172 A.U. after 9 cycles NFock= 9 Conv=0.72D-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 ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000003607 0.000010481 -0.000007283 2 6 -0.000002140 -0.000004508 0.000011131 3 6 -0.000004287 -0.000000251 -0.000005879 4 6 0.000012407 -0.000014629 0.000012657 5 6 -0.000015938 0.000020718 -0.000024797 6 6 0.000013849 -0.000024115 -0.000005510 7 6 -0.000007476 0.000018776 0.000013335 8 1 -0.000000892 -0.000002438 0.000000562 9 1 0.000004539 -0.000000004 0.000010384 10 1 -0.000003438 -0.000002516 0.000001878 11 6 -0.000010219 0.000005878 0.000005392 12 1 0.000010086 0.000004115 -0.000000394 13 1 0.000006183 0.000005196 -0.000004741 14 1 -0.000003421 -0.000003114 -0.000004861 15 6 -0.000041474 -0.000011905 0.000014800 16 6 0.000048665 0.000060871 -0.000008728 17 6 -0.000042434 -0.000070232 -0.000008782 18 6 0.000001934 -0.000001544 -0.000008275 19 1 -0.000000800 -0.000004916 -0.000000801 20 1 0.000003163 -0.000005439 0.000010614 21 1 -0.000001925 -0.000000367 -0.000007345 22 6 0.000039537 0.000034928 0.000024357 23 6 -0.000012411 -0.000007574 -0.000001827 24 6 0.000020792 0.000011935 0.000001197 25 6 0.000022802 -0.000036248 0.000003494 26 6 -0.000035711 0.000022669 -0.000007050 27 6 0.000054812 -0.000025482 0.000027533 28 8 -0.000009478 -0.000002413 -0.000016332 29 8 -0.000014760 0.000014169 -0.000013676 30 1 -0.000013659 -0.000002457 -0.000010384 31 1 0.000004761 0.000006299 0.000011446 32 6 -0.000016240 0.000034166 0.000001452 33 1 0.000010253 -0.000014779 -0.000010929 34 1 0.000001971 -0.000002566 -0.000004037 35 1 0.000011667 -0.000015045 0.000000780 36 1 -0.000012325 0.000006335 0.000001567 37 1 -0.000002357 0.000001675 0.000007530 38 1 -0.000013819 0.000000610 -0.000004153 39 1 0.000002084 0.000003465 -0.000019087 40 1 0.000002178 0.000015056 -0.000010604 41 6 -0.000012764 -0.000028505 0.000020125 42 1 -0.000001355 0.000003937 -0.000004599 43 1 0.000012861 0.000003009 0.000006837 44 1 -0.000003929 0.000003525 0.000005040 45 1 -0.000001959 -0.000007043 -0.000003018 46 1 0.000003669 0.000001083 0.000000678 47 1 0.000000151 0.000004118 -0.000004663 48 1 -0.000001387 0.000002011 0.000006320 49 1 0.000002284 -0.000004250 0.000000464 50 1 -0.000000443 -0.000002687 -0.000001814 ------------------------------------------------------------------- Cartesian Forces: Max 0.000070232 RMS 0.000016041 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000054129 RMS 0.000011794 Search for a local minimum. Step number 17 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 DE= -8.53D-07 DEPred=-4.69D-07 R= 1.82D+00 Trust test= 1.82D+00 RLast= 1.63D-02 DXMaxT set to 2.02D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00147 0.00255 0.00260 0.00281 0.00297 Eigenvalues --- 0.00415 0.00639 0.00701 0.01078 0.01445 Eigenvalues --- 0.01753 0.01890 0.01942 0.02076 0.02341 Eigenvalues --- 0.02488 0.02602 0.02673 0.02740 0.02784 Eigenvalues --- 0.02793 0.02806 0.02809 0.02835 0.02845 Eigenvalues --- 0.02879 0.02954 0.02997 0.03340 0.03443 Eigenvalues --- 0.04238 0.04745 0.04854 0.05215 0.05225 Eigenvalues --- 0.05428 0.05468 0.05573 0.05814 0.05874 Eigenvalues --- 0.06467 0.06758 0.06826 0.06872 0.06896 Eigenvalues --- 0.07155 0.07203 0.07273 0.07822 0.07885 Eigenvalues --- 0.08383 0.09665 0.09935 0.12137 0.13891 Eigenvalues --- 0.15552 0.15723 0.15897 0.15963 0.15974 Eigenvalues --- 0.15993 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16002 0.16005 0.16009 0.16013 Eigenvalues --- 0.16024 0.16049 0.16051 0.16112 0.16174 Eigenvalues --- 0.16249 0.16327 0.17329 0.19004 0.21619 Eigenvalues --- 0.21869 0.22192 0.22705 0.22985 0.23131 Eigenvalues --- 0.23570 0.24467 0.24747 0.25087 0.25361 Eigenvalues --- 0.25692 0.27041 0.27716 0.28141 0.28673 Eigenvalues --- 0.29221 0.29452 0.29613 0.30082 0.30510 Eigenvalues --- 0.30876 0.31335 0.31800 0.31844 0.31935 Eigenvalues --- 0.32001 0.32045 0.32090 0.32102 0.32125 Eigenvalues --- 0.32131 0.32138 0.32188 0.32219 0.32245 Eigenvalues --- 0.32249 0.32269 0.32292 0.32374 0.32474 Eigenvalues --- 0.32718 0.32999 0.33145 0.33302 0.33642 Eigenvalues --- 0.33985 0.34508 0.34784 0.35937 0.41707 Eigenvalues --- 0.42600 0.51632 0.53108 0.53613 0.54161 Eigenvalues --- 0.55121 0.55615 0.55835 0.56816 0.58258 Eigenvalues --- 0.59197 0.64040 0.94570 1.01360 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-6.97519395D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.49649 -0.39309 -0.30768 0.20137 0.00290 Iteration 1 RMS(Cart)= 0.00240607 RMS(Int)= 0.00000138 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000003 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88481 0.00000 0.00004 0.00000 0.00004 2.88485 R2 2.92327 0.00000 -0.00003 0.00004 0.00001 2.92328 R3 2.07831 0.00001 0.00001 0.00000 0.00001 2.07832 R4 2.07469 0.00000 -0.00001 0.00001 0.00000 2.07469 R5 2.88664 -0.00001 -0.00003 0.00000 -0.00002 2.88662 R6 2.07421 0.00000 0.00000 0.00000 -0.00001 2.07421 R7 2.07280 0.00000 0.00002 -0.00001 0.00000 2.07280 R8 2.86379 0.00000 0.00006 -0.00001 0.00005 2.86384 R9 2.08415 0.00001 0.00003 0.00000 0.00003 2.08418 R10 2.07895 0.00000 -0.00001 0.00000 -0.00001 2.07894 R11 2.56531 0.00005 0.00006 -0.00003 0.00003 2.56534 R12 2.85622 0.00000 0.00001 -0.00003 -0.00002 2.85620 R13 2.92591 -0.00001 -0.00005 0.00001 -0.00004 2.92587 R14 2.78785 0.00002 -0.00007 0.00005 -0.00002 2.78783 R15 2.92510 -0.00002 0.00001 -0.00007 -0.00005 2.92505 R16 2.92422 0.00000 0.00009 -0.00001 0.00008 2.92430 R17 2.06885 0.00000 -0.00002 0.00002 0.00000 2.06885 R18 2.07197 0.00000 0.00000 0.00000 0.00000 2.07197 R19 2.07258 0.00000 0.00000 0.00000 0.00000 2.07258 R20 2.06992 0.00000 0.00000 -0.00002 -0.00001 2.06991 R21 2.06995 0.00001 -0.00001 0.00002 0.00001 2.06996 R22 2.07378 0.00001 0.00002 -0.00001 0.00000 2.07379 R23 2.55854 0.00002 0.00008 -0.00003 0.00004 2.55858 R24 2.05533 0.00001 0.00000 0.00004 0.00003 2.05537 R25 2.75190 -0.00005 -0.00005 -0.00003 -0.00008 2.75182 R26 2.05788 -0.00002 -0.00002 0.00001 -0.00001 2.05787 R27 2.85225 0.00000 0.00003 0.00000 0.00002 2.85228 R28 2.58236 0.00005 0.00003 0.00003 0.00007 2.58242 R29 2.06132 0.00000 0.00002 -0.00002 -0.00001 2.06131 R30 2.07335 0.00000 -0.00002 0.00000 -0.00002 2.07332 R31 2.07376 0.00000 0.00003 0.00001 0.00003 2.07379 R32 2.71836 -0.00001 0.00000 0.00002 0.00001 2.71838 R33 2.06115 0.00000 -0.00001 0.00000 -0.00001 2.06113 R34 2.56364 0.00001 0.00002 -0.00003 -0.00001 2.56363 R35 2.04706 -0.00001 0.00002 0.00000 0.00002 2.04708 R36 2.76161 -0.00001 0.00001 0.00002 0.00003 2.76164 R37 2.06247 0.00000 -0.00001 0.00000 -0.00001 2.06247 R38 2.57114 0.00001 0.00002 -0.00004 -0.00001 2.57112 R39 2.86879 0.00000 0.00001 -0.00002 -0.00001 2.86877 R40 2.77769 0.00000 -0.00004 0.00002 -0.00002 2.77768 R41 2.05196 0.00001 0.00001 0.00001 0.00001 2.05197 R42 2.30482 0.00001 0.00006 -0.00003 0.00003 2.30485 R43 2.57334 0.00002 -0.00001 0.00000 -0.00001 2.57334 R44 1.84360 0.00001 0.00001 0.00001 0.00001 1.84361 R45 2.07355 0.00002 0.00005 0.00001 0.00006 2.07361 R46 2.06547 0.00000 0.00001 -0.00001 0.00001 2.06547 R47 2.07536 0.00000 -0.00003 0.00000 -0.00003 2.07533 R48 2.06216 0.00001 0.00003 0.00000 0.00003 2.06218 R49 2.07783 0.00001 0.00003 -0.00001 0.00002 2.07785 R50 2.07685 0.00000 -0.00003 0.00001 -0.00002 2.07683 A1 1.96905 0.00000 -0.00008 0.00005 -0.00002 1.96903 A2 1.89423 0.00000 -0.00006 -0.00002 -0.00008 1.89415 A3 1.93761 0.00000 0.00008 -0.00001 0.00007 1.93768 A4 1.90168 0.00000 0.00003 -0.00001 0.00002 1.90171 A5 1.89919 0.00000 0.00002 0.00000 0.00002 1.89921 A6 1.85853 0.00000 0.00001 -0.00002 -0.00001 1.85852 A7 1.90631 0.00000 -0.00011 0.00002 -0.00010 1.90622 A8 1.92310 0.00000 0.00002 -0.00003 -0.00001 1.92309 A9 1.93178 0.00000 0.00008 0.00000 0.00008 1.93186 A10 1.91642 0.00000 0.00001 -0.00002 -0.00001 1.91641 A11 1.92593 0.00000 -0.00002 0.00004 0.00002 1.92595 A12 1.86002 0.00000 0.00003 -0.00001 0.00002 1.86004 A13 1.98637 0.00001 -0.00002 -0.00002 -0.00004 1.98634 A14 1.91825 0.00000 -0.00011 0.00003 -0.00008 1.91817 A15 1.92805 0.00000 0.00006 0.00001 0.00007 1.92812 A16 1.89653 0.00000 -0.00004 0.00003 -0.00001 1.89652 A17 1.89552 -0.00001 0.00007 -0.00004 0.00004 1.89555 A18 1.83249 0.00000 0.00003 -0.00001 0.00003 1.83251 A19 2.14271 0.00000 -0.00009 0.00003 -0.00006 2.14264 A20 1.96455 -0.00003 -0.00002 0.00002 0.00000 1.96456 A21 2.17531 0.00004 0.00011 -0.00006 0.00006 2.17537 A22 2.13839 -0.00001 -0.00001 0.00000 -0.00001 2.13838 A23 2.13775 0.00005 -0.00005 0.00003 -0.00001 2.13774 A24 2.00703 -0.00004 0.00006 -0.00004 0.00002 2.00705 A25 1.94047 0.00001 0.00008 0.00002 0.00010 1.94057 A26 1.86929 0.00000 0.00007 0.00000 0.00007 1.86936 A27 1.91979 0.00000 -0.00006 0.00011 0.00005 1.91984 A28 1.93738 0.00000 -0.00003 -0.00004 -0.00007 1.93731 A29 1.90652 -0.00001 -0.00005 0.00000 -0.00005 1.90647 A30 1.88954 0.00000 0.00000 -0.00010 -0.00010 1.88944 A31 1.96624 0.00000 -0.00010 0.00006 -0.00003 1.96620 A32 1.94325 -0.00002 -0.00006 -0.00003 -0.00009 1.94316 A33 1.91179 0.00000 0.00004 -0.00003 0.00001 1.91180 A34 1.89000 0.00000 0.00002 -0.00001 0.00002 1.89001 A35 1.86762 0.00000 0.00008 -0.00001 0.00007 1.86769 A36 1.88155 0.00001 0.00003 0.00001 0.00004 1.88159 A37 1.94866 0.00000 -0.00001 -0.00001 -0.00001 1.94865 A38 1.93741 -0.00001 0.00003 -0.00005 -0.00002 1.93739 A39 1.92974 0.00000 -0.00008 0.00003 -0.00005 1.92969 A40 1.87358 0.00000 0.00003 -0.00001 0.00002 1.87359 A41 1.88634 0.00001 0.00005 0.00001 0.00006 1.88640 A42 1.88565 0.00000 -0.00002 0.00003 0.00001 1.88566 A43 2.19723 0.00005 -0.00020 0.00016 -0.00004 2.19719 A44 2.02816 -0.00001 0.00018 -0.00010 0.00008 2.02824 A45 2.05613 -0.00004 0.00002 -0.00006 -0.00004 2.05609 A46 2.20259 -0.00001 0.00012 -0.00009 0.00002 2.20262 A47 2.06607 0.00001 -0.00022 0.00012 -0.00011 2.06596 A48 2.01436 0.00000 0.00011 -0.00003 0.00008 2.01443 A49 2.06677 -0.00001 0.00000 -0.00005 -0.00005 2.06672 A50 2.06143 -0.00001 0.00001 -0.00003 -0.00002 2.06141 A51 2.15498 0.00002 -0.00002 0.00009 0.00007 2.15505 A52 1.96851 0.00000 -0.00003 0.00005 0.00001 1.96853 A53 1.93416 -0.00002 -0.00006 -0.00011 -0.00016 1.93400 A54 1.93157 0.00001 0.00004 0.00008 0.00013 1.93169 A55 1.88260 0.00000 0.00000 -0.00003 -0.00003 1.88257 A56 1.87842 0.00000 0.00002 0.00002 0.00004 1.87845 A57 1.86442 0.00000 0.00003 -0.00001 0.00002 1.86444 A58 2.22933 0.00002 -0.00010 0.00014 0.00004 2.22937 A59 2.04053 -0.00002 -0.00003 -0.00004 -0.00006 2.04047 A60 2.01332 0.00000 0.00013 -0.00010 0.00003 2.01335 A61 2.14197 0.00000 0.00005 0.00000 0.00005 2.14202 A62 2.07105 0.00000 -0.00005 0.00004 -0.00001 2.07103 A63 2.07008 0.00000 0.00000 -0.00003 -0.00004 2.07004 A64 2.23210 0.00000 -0.00019 -0.00002 -0.00022 2.23188 A65 2.04808 0.00000 0.00006 0.00003 0.00009 2.04818 A66 1.99627 0.00000 0.00014 0.00000 0.00014 1.99641 A67 2.26321 0.00000 -0.00014 -0.00009 -0.00023 2.26298 A68 1.97056 0.00001 0.00012 0.00004 0.00015 1.97071 A69 2.04942 -0.00001 0.00002 0.00006 0.00008 2.04950 A70 2.32050 0.00002 -0.00011 0.00000 -0.00011 2.32039 A71 2.04643 -0.00002 -0.00002 0.00003 0.00000 2.04643 A72 1.91478 0.00000 0.00015 -0.00001 0.00013 1.91492 A73 2.13477 0.00000 -0.00001 0.00001 0.00000 2.13477 A74 2.04094 0.00003 0.00005 -0.00001 0.00004 2.04098 A75 2.10678 -0.00004 -0.00003 -0.00001 -0.00004 2.10674 A76 1.82306 0.00002 -0.00004 0.00008 0.00004 1.82310 A77 1.93663 -0.00002 -0.00017 -0.00005 -0.00022 1.93641 A78 1.95724 0.00000 -0.00002 0.00003 0.00001 1.95725 A79 1.92308 0.00002 0.00017 0.00005 0.00021 1.92329 A80 1.89488 0.00000 -0.00006 0.00000 -0.00007 1.89481 A81 1.86148 0.00000 0.00000 -0.00005 -0.00005 1.86143 A82 1.88731 0.00000 0.00008 0.00004 0.00012 1.88743 A83 1.97421 -0.00001 -0.00002 -0.00003 -0.00005 1.97416 A84 1.94649 0.00002 -0.00002 0.00003 0.00001 1.94651 A85 1.91162 0.00000 0.00004 0.00000 0.00004 1.91166 A86 1.88304 -0.00001 -0.00008 0.00000 -0.00007 1.88297 A87 1.89230 0.00000 0.00007 -0.00001 0.00006 1.89235 A88 1.85136 -0.00001 0.00002 0.00000 0.00002 1.85137 D1 -1.07532 0.00000 -0.00017 0.00012 -0.00005 -1.07537 D2 1.03120 0.00000 -0.00022 0.00008 -0.00014 1.03107 D3 3.08405 0.00000 -0.00012 0.00006 -0.00007 3.08399 D4 1.03389 0.00000 -0.00022 0.00013 -0.00009 1.03380 D5 3.14041 0.00000 -0.00027 0.00009 -0.00017 3.14024 D6 -1.08993 0.00000 -0.00017 0.00006 -0.00010 -1.09003 D7 3.07080 0.00000 -0.00020 0.00009 -0.00011 3.07069 D8 -1.10587 0.00000 -0.00025 0.00005 -0.00019 -1.10606 D9 0.94698 0.00000 -0.00015 0.00003 -0.00012 0.94686 D10 0.75301 0.00000 -0.00003 -0.00018 -0.00022 0.75280 D11 2.87231 0.00000 0.00002 -0.00022 -0.00020 2.87211 D12 -1.36111 0.00000 0.00002 -0.00027 -0.00025 -1.36136 D13 -1.35194 0.00000 0.00006 -0.00019 -0.00012 -1.35206 D14 0.76736 0.00000 0.00012 -0.00022 -0.00011 0.76725 D15 2.81712 0.00000 0.00012 -0.00028 -0.00016 2.81697 D16 2.91148 0.00000 0.00003 -0.00015 -0.00013 2.91135 D17 -1.25242 0.00000 0.00008 -0.00019 -0.00011 -1.25253 D18 0.79735 0.00000 0.00008 -0.00024 -0.00016 0.79719 D19 0.79730 0.00000 0.00045 0.00007 0.00052 0.79781 D20 -1.33424 0.00000 0.00059 0.00002 0.00061 -1.33362 D21 2.93490 0.00000 0.00058 0.00001 0.00059 2.93549 D22 -1.31330 0.00001 0.00050 0.00010 0.00060 -1.31270 D23 2.83835 0.00000 0.00064 0.00006 0.00069 2.83905 D24 0.82431 0.00000 0.00063 0.00004 0.00067 0.82498 D25 2.92465 0.00000 0.00046 0.00011 0.00057 2.92521 D26 0.79312 0.00000 0.00060 0.00006 0.00066 0.79378 D27 -1.22093 0.00000 0.00059 0.00005 0.00064 -1.22029 D28 -0.24657 0.00000 -0.00049 -0.00020 -0.00068 -0.24725 D29 2.93097 0.00000 -0.00051 -0.00003 -0.00054 2.93043 D30 1.89691 0.00000 -0.00067 -0.00015 -0.00082 1.89609 D31 -1.20874 0.00000 -0.00069 0.00001 -0.00068 -1.20942 D32 -2.40196 0.00000 -0.00061 -0.00017 -0.00077 -2.40273 D33 0.77558 0.00000 -0.00063 0.00000 -0.00063 0.77494 D34 -0.07792 0.00000 0.00023 0.00014 0.00037 -0.07755 D35 3.05916 0.00000 0.00038 0.00022 0.00060 3.05976 D36 3.02333 -0.00001 0.00025 -0.00005 0.00020 3.02353 D37 -0.12277 0.00000 0.00040 0.00003 0.00044 -0.12234 D38 2.85207 0.00000 -0.00025 -0.00005 -0.00030 2.85177 D39 -1.30478 0.00000 -0.00038 -0.00004 -0.00042 -1.30520 D40 0.73919 0.00000 -0.00035 -0.00001 -0.00036 0.73882 D41 -0.25279 0.00000 -0.00027 0.00012 -0.00015 -0.25294 D42 1.87355 0.00000 -0.00040 0.00013 -0.00027 1.87328 D43 -2.36567 0.00000 -0.00037 0.00015 -0.00021 -2.36589 D44 -0.17459 0.00000 0.00002 0.00007 0.00009 -0.17451 D45 -2.25359 0.00000 -0.00010 0.00008 -0.00002 -2.25361 D46 1.94729 0.00001 -0.00004 0.00022 0.00018 1.94747 D47 2.97120 0.00000 -0.00012 -0.00001 -0.00013 2.97107 D48 0.89220 0.00000 -0.00024 0.00000 -0.00023 0.89197 D49 -1.19010 0.00000 -0.00018 0.00014 -0.00004 -1.19014 D50 -0.81776 -0.00001 -0.00094 -0.00004 -0.00098 -0.81874 D51 2.38767 0.00000 -0.00095 -0.00013 -0.00108 2.38659 D52 2.31964 0.00000 -0.00080 0.00004 -0.00077 2.31887 D53 -0.75812 0.00000 -0.00081 -0.00005 -0.00086 -0.75898 D54 2.95549 0.00000 0.00066 -0.00073 -0.00007 2.95542 D55 -1.20045 0.00000 0.00058 -0.00072 -0.00014 -1.20059 D56 0.87898 0.00000 0.00059 -0.00074 -0.00015 0.87883 D57 -1.20645 0.00001 0.00079 -0.00074 0.00005 -1.20640 D58 0.92079 0.00000 0.00070 -0.00072 -0.00002 0.92077 D59 3.00022 0.00000 0.00072 -0.00074 -0.00002 3.00019 D60 0.88600 0.00000 0.00070 -0.00082 -0.00012 0.88588 D61 3.01324 -0.00001 0.00062 -0.00080 -0.00019 3.01305 D62 -1.19052 -0.00001 0.00063 -0.00082 -0.00019 -1.19071 D63 1.02053 0.00001 0.00044 0.00037 0.00081 1.02134 D64 3.11038 0.00000 0.00049 0.00032 0.00081 3.11119 D65 -1.08029 0.00000 0.00044 0.00034 0.00078 -1.07951 D66 -1.11382 0.00000 0.00042 0.00027 0.00069 -1.11313 D67 0.97603 0.00000 0.00047 0.00022 0.00069 0.97672 D68 3.06855 -0.00001 0.00041 0.00025 0.00066 3.06920 D69 3.05767 0.00001 0.00049 0.00038 0.00087 3.05854 D70 -1.13566 0.00000 0.00054 0.00033 0.00087 -1.13479 D71 0.95686 0.00000 0.00048 0.00035 0.00083 0.95769 D72 -3.12593 0.00000 0.00006 0.00004 0.00010 -3.12582 D73 -0.00507 -0.00001 -0.00004 -0.00013 -0.00017 -0.00524 D74 -0.04909 0.00000 0.00007 0.00013 0.00020 -0.04889 D75 3.07176 -0.00001 -0.00003 -0.00004 -0.00007 3.07169 D76 -0.01652 -0.00002 -0.00091 -0.00067 -0.00157 -0.01809 D77 3.12191 -0.00002 -0.00097 -0.00062 -0.00159 3.12032 D78 -3.13791 -0.00001 -0.00080 -0.00050 -0.00131 -3.13921 D79 0.00052 -0.00001 -0.00086 -0.00046 -0.00132 -0.00080 D80 3.13146 0.00000 0.00131 0.00082 0.00214 3.13360 D81 -1.03906 0.00000 0.00125 0.00074 0.00199 -1.03707 D82 1.02604 0.00000 0.00128 0.00071 0.00199 1.02803 D83 -0.00678 0.00000 0.00138 0.00078 0.00215 -0.00463 D84 2.10588 0.00000 0.00131 0.00069 0.00201 2.10789 D85 -2.11221 0.00000 0.00134 0.00066 0.00201 -2.11020 D86 -3.13996 0.00001 0.00055 0.00013 0.00068 -3.13928 D87 0.00065 0.00000 0.00027 0.00006 0.00032 0.00097 D88 -0.00171 0.00001 0.00049 0.00018 0.00067 -0.00104 D89 3.13890 0.00000 0.00020 0.00010 0.00031 3.13921 D90 -3.12351 0.00000 0.00029 0.00024 0.00054 -3.12297 D91 0.00308 0.00000 0.00042 0.00027 0.00069 0.00377 D92 0.01905 0.00001 0.00058 0.00032 0.00089 0.01994 D93 -3.13755 0.00001 0.00070 0.00035 0.00105 -3.13650 D94 3.06059 0.00001 0.00038 -0.00004 0.00034 3.06093 D95 0.05132 0.00000 0.00027 -0.00010 0.00016 0.05148 D96 -0.06600 0.00001 0.00026 -0.00007 0.00019 -0.06582 D97 -3.07528 0.00000 0.00015 -0.00014 0.00001 -3.07527 D98 0.62326 0.00001 0.00105 0.00044 0.00150 0.62475 D99 -2.51710 0.00001 0.00118 0.00051 0.00168 -2.51541 D100 -2.64735 0.00001 0.00116 0.00051 0.00167 -2.64569 D101 0.49548 0.00002 0.00129 0.00057 0.00185 0.49733 D102 0.14572 -0.00001 -0.00036 -0.00029 -0.00065 0.14507 D103 -3.06120 0.00000 -0.00010 -0.00005 -0.00015 -3.06135 D104 -2.99716 -0.00001 -0.00049 -0.00035 -0.00084 -2.99800 D105 0.07911 -0.00001 -0.00023 -0.00012 -0.00034 0.07877 D106 1.02493 0.00001 0.00154 0.00083 0.00237 1.02731 D107 -3.13588 0.00000 0.00133 0.00081 0.00214 -3.13374 D108 -1.03269 0.00001 0.00154 0.00091 0.00244 -1.03025 D109 -2.11558 0.00001 0.00165 0.00089 0.00254 -2.11305 D110 0.00679 0.00000 0.00143 0.00086 0.00230 0.00908 D111 2.10998 0.00001 0.00164 0.00096 0.00260 2.11258 D112 -3.09733 0.00001 0.00064 0.00039 0.00103 -3.09630 D113 0.08403 0.00001 0.00053 0.00050 0.00103 0.08506 D114 0.10595 0.00000 0.00039 0.00017 0.00056 0.10651 D115 -2.99588 0.00001 0.00028 0.00027 0.00056 -2.99532 D116 3.08096 0.00000 -0.00006 0.00012 0.00006 3.08102 D117 -0.02154 0.00000 -0.00016 0.00022 0.00005 -0.02149 Item Value Threshold Converged? Maximum Force 0.000054 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.013256 0.001800 NO RMS Displacement 0.002406 0.001200 NO Predicted change in Energy=-1.928716D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079215 -0.180219 0.049405 2 6 0 0.207583 -0.435726 1.526890 3 6 0 1.718204 -0.433628 1.753550 4 6 0 2.436842 0.715985 1.076331 5 6 0 1.854979 1.485662 0.121403 6 6 0 0.438870 1.195192 -0.433130 7 6 0 0.445189 1.161992 -1.980630 8 1 0 0.618339 2.148395 -2.422881 9 1 0 1.209981 0.474963 -2.361771 10 1 0 -0.529361 0.814015 -2.344027 11 6 0 -0.526999 2.314552 0.023815 12 1 0 -0.638437 2.332289 1.113337 13 1 0 -0.159443 3.299750 -0.283008 14 1 0 -1.521095 2.169983 -0.417957 15 6 0 2.523030 2.664686 -0.461679 16 6 0 3.158181 3.640023 0.230033 17 6 0 3.803698 4.815722 -0.337023 18 6 0 3.801727 4.982868 -1.837098 19 1 0 4.301787 5.896557 -2.161058 20 1 0 4.300107 4.135557 -2.324363 21 1 0 2.774611 5.011633 -2.222450 22 6 0 4.376679 5.712239 0.520551 23 6 0 5.060476 6.933770 0.189526 24 6 0 5.612723 7.742732 1.128145 25 6 0 6.406927 8.951053 0.916292 26 6 0 6.288705 9.911243 -0.040389 27 6 0 5.276685 10.177226 -1.072679 28 8 0 5.388991 11.087593 -1.876562 29 8 0 4.168394 9.386001 -1.068482 30 1 0 3.605789 9.751145 -1.776957 31 1 0 7.042220 10.692942 -0.056070 32 6 0 7.517177 9.115374 1.938513 33 1 0 8.200358 8.256954 1.917109 34 1 0 8.097872 10.026471 1.773144 35 1 0 7.096258 9.157386 2.951992 36 1 0 5.566072 7.410485 2.166708 37 1 0 5.150064 7.212877 -0.853326 38 1 0 4.313511 5.486188 1.585702 39 1 0 3.186304 3.569599 1.316367 40 1 0 2.442590 2.777831 -1.540436 41 6 0 3.865277 0.864929 1.547314 42 1 0 4.473432 1.480769 0.882680 43 1 0 3.914427 1.304440 2.554003 44 1 0 4.331769 -0.127106 1.625250 45 1 0 2.152953 -1.381754 1.395169 46 1 0 1.945819 -0.404838 2.829487 47 1 0 -0.262056 0.341261 2.143745 48 1 0 -0.224626 -1.392104 1.845773 49 1 0 0.403706 -0.971592 -0.542268 50 1 0 -1.154828 -0.246884 -0.160246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526598 0.000000 3 C 2.489787 1.527532 0.000000 4 C 2.861521 2.549321 1.515479 0.000000 5 C 2.553713 2.895003 2.523150 1.357519 0.000000 6 C 1.546935 2.560287 3.011864 2.549511 1.548304 7 C 2.489492 3.861588 4.255664 3.675679 2.551629 8 H 3.467164 4.737837 5.031811 4.195622 2.905490 9 H 2.811594 4.117748 4.244962 3.658392 2.757478 10 H 2.630523 4.133877 4.837179 4.528446 3.494929 11 C 2.534768 3.219142 3.947837 3.528110 2.523965 12 H 2.785207 2.923814 3.689706 3.474357 2.813865 13 H 3.496730 4.167040 4.648789 3.906961 2.740868 14 H 2.796587 3.682456 4.689061 4.473509 3.486701 15 C 3.889264 4.350662 3.892883 2.484018 1.475254 16 C 5.010749 5.196114 4.581406 3.128347 2.520200 17 C 6.339225 6.632038 6.022912 4.546836 3.885481 18 C 6.728898 7.320892 6.824387 5.343901 4.456008 19 H 7.810668 8.394122 7.878471 6.387256 5.536469 20 H 6.590839 7.244138 6.646281 5.170102 4.356875 21 H 6.345154 7.093724 6.824621 5.426661 4.332649 22 C 7.402569 7.496103 6.808778 5.388359 4.937838 23 C 8.777522 8.924606 8.239873 6.806668 6.321529 24 C 9.815039 9.811305 9.078066 7.711296 7.367842 25 C 11.233951 11.265714 10.524132 9.143497 8.779757 26 C 11.932983 12.103561 11.450941 10.031784 9.522317 27 C 11.714154 12.045261 11.542988 10.109304 9.416856 28 O 12.671788 13.085005 12.625012 11.180564 10.424883 29 O 10.526368 10.903684 10.506780 9.097675 8.317637 30 H 10.749272 11.235460 10.943358 9.546823 8.659522 31 H 12.998138 13.155428 12.466773 11.046788 10.569436 32 C 12.152447 12.034248 11.173440 9.854081 9.673412 33 H 11.967687 11.815220 10.843030 9.528444 9.451920 34 H 13.191382 13.106291 12.252111 10.918698 10.707352 35 H 12.128615 11.895906 11.061071 9.822704 9.712806 36 H 9.693865 9.522910 8.746823 7.469762 7.284162 37 H 9.100448 9.412475 8.777386 7.300326 6.678972 38 H 7.332422 7.206328 6.465911 5.151328 4.918614 39 H 5.131271 4.995972 4.286290 2.960140 2.746482 40 H 4.199661 4.972997 4.657097 3.331473 2.185565 41 C 4.346847 3.882119 2.517679 1.511434 2.541619 42 H 4.917298 4.720745 3.466210 2.184055 2.726878 43 H 4.942307 4.221828 2.912903 2.170956 3.192446 44 H 4.684323 4.136886 2.634604 2.145427 3.316182 45 H 2.870077 2.167206 1.102899 2.140738 3.151721 46 H 3.446748 2.172367 1.100126 2.137967 3.303932 47 H 2.166017 1.097624 2.161975 2.926404 3.143463 48 H 2.171807 1.096881 2.168356 3.481306 3.947118 49 H 1.099799 2.146399 2.699646 3.098616 2.929974 50 H 1.097881 2.176754 3.457138 3.918716 3.484247 6 7 8 9 10 6 C 0.000000 7 C 1.547869 0.000000 8 H 2.213575 1.094787 0.000000 9 H 2.198408 1.096441 1.775992 0.000000 10 H 2.175843 1.096765 1.761818 1.772169 0.000000 11 C 1.547472 2.508256 2.706608 3.477386 2.803265 12 H 2.201168 3.480873 3.757412 4.352320 3.777621 13 H 2.193098 2.795981 2.551395 3.765103 3.250157 14 H 2.189044 2.706339 2.932127 3.756366 2.555765 15 C 2.550285 2.980390 2.782214 3.182661 4.035506 16 C 3.716402 4.288123 3.964052 4.531063 5.311316 17 C 4.943637 5.227884 4.648866 5.446940 6.230339 18 C 5.256085 5.087833 4.302481 5.226245 6.032797 19 H 6.325401 6.109174 5.261659 6.244456 7.014677 20 H 5.208806 4.880639 4.184965 4.790639 5.861466 21 H 4.818981 4.506043 3.589960 4.800922 5.343315 22 C 6.067913 6.512854 5.957339 6.764969 7.501175 23 C 7.394473 7.702199 7.032572 7.940504 8.666982 24 C 8.489795 8.926031 8.297606 9.186082 9.888796 25 C 9.878868 10.227607 9.535931 10.468908 11.178245 26 C 10.504493 10.698627 9.904097 10.964745 11.599669 27 C 10.222055 10.268504 9.380051 10.598761 11.090366 28 O 11.155572 11.089164 10.147258 11.416105 11.865572 29 O 9.022327 9.073511 8.174364 9.477943 9.857731 30 H 9.221691 9.154476 8.194137 9.598409 9.863738 31 H 11.573836 11.750054 10.948850 11.989093 12.655307 32 C 10.883769 11.341472 10.731008 11.529522 12.328808 33 H 10.753270 11.210420 10.660067 11.301927 12.237754 34 H 11.896195 12.297698 11.645348 12.480860 13.275903 35 H 10.916795 11.510596 10.953477 11.758775 12.482377 36 H 8.466241 9.081163 8.557685 9.358638 10.050595 37 H 7.654048 7.747249 6.974884 7.949788 8.684670 38 H 6.123820 6.810383 6.392488 7.094139 7.792649 39 H 4.030750 4.917364 4.753550 5.197242 5.898974 40 H 2.783122 2.606591 2.121978 2.738086 3.651688 41 C 3.971334 4.922564 5.286997 4.741689 5.870091 42 H 4.253305 4.952465 5.121934 4.710437 5.990337 43 H 4.584147 5.711287 6.028750 5.671587 6.631626 44 H 4.597832 5.456156 5.945993 5.099449 6.345979 45 H 3.594636 4.558851 5.421670 4.295486 5.098804 46 H 3.933913 5.276749 5.989038 5.316453 5.863222 47 H 2.803708 4.264301 4.989479 4.741776 4.520514 48 H 3.511086 4.649023 5.609556 4.821562 4.744918 49 H 2.169815 2.573477 3.649259 2.460324 2.702840 50 H 2.166546 2.803352 3.741791 3.310604 2.507113 11 12 13 14 15 11 C 0.000000 12 H 1.095350 0.000000 13 H 1.095378 1.764992 0.000000 14 H 1.097402 1.774905 1.774453 0.000000 15 C 3.108211 3.547681 2.762406 4.074505 0.000000 16 C 3.921728 4.111533 3.374259 4.947377 1.353944 17 C 5.014080 5.291839 4.243533 5.946421 2.506513 18 C 5.414866 5.953629 4.575910 6.185364 2.983422 19 H 6.396999 6.916031 5.493000 7.129636 4.061632 20 H 5.668417 6.281622 4.975268 6.433060 2.964971 21 H 4.818774 5.473140 3.911604 5.457496 2.944786 22 C 5.986408 6.076746 5.200212 6.943494 3.699779 23 C 7.251518 7.382728 6.377847 8.147379 5.008770 24 C 8.269272 8.267413 7.419524 9.183536 6.153072 25 C 9.639449 9.668714 8.746014 10.517446 7.516772 26 C 10.206256 10.332325 9.238469 11.002848 8.177431 27 C 9.833956 10.065305 8.801973 10.523993 8.024599 28 O 10.750656 11.041953 9.694071 11.375438 9.008939 29 O 8.558342 8.810268 7.509300 9.212187 6.946330 30 H 8.696300 9.022565 7.617700 9.252343 7.288362 31 H 11.291451 11.413174 10.323504 12.087273 9.221740 32 C 10.706354 10.639794 9.883680 11.639664 8.503752 33 H 10.726764 10.671083 9.964972 11.705145 8.316499 34 H 11.701378 11.660141 10.847109 12.611497 9.501009 35 H 10.654231 10.477983 9.870275 11.594790 8.644230 36 H 8.227152 8.086631 7.461955 9.185385 6.220219 37 H 7.549305 7.822701 6.620324 8.374049 5.266947 38 H 5.994105 5.889991 5.317885 7.003892 3.918987 39 H 4.127281 4.025022 3.718177 5.208302 2.102438 40 H 3.388210 4.090691 2.936682 4.164162 1.087653 41 C 4.869758 4.756566 5.047454 5.880345 3.012774 42 H 5.141707 5.187437 5.111854 6.172604 2.648213 43 H 5.210417 4.884728 5.350356 6.255127 3.588955 44 H 5.668678 5.568988 5.962866 6.611152 3.926947 45 H 4.767120 4.654612 5.484518 5.422259 4.467497 46 H 4.624036 4.137079 5.276716 5.403248 4.537283 47 H 2.908294 2.273235 3.827834 3.389944 4.465786 48 H 4.141287 3.818220 5.152615 4.415174 5.415856 49 H 3.461994 3.839624 4.316099 3.686435 4.209578 50 H 2.643672 2.922465 3.685712 2.458009 4.700505 16 17 18 19 20 16 C 0.000000 17 C 1.456198 0.000000 18 C 2.547629 1.509359 0.000000 19 H 3.480962 2.177935 1.090797 0.000000 20 H 2.841564 2.158371 1.097154 1.768557 0.000000 21 H 2.836038 2.156905 1.097402 1.766104 1.762111 22 C 2.421408 1.366558 2.533980 2.688979 3.253509 23 C 3.803832 2.518506 3.081829 2.678930 3.837681 24 C 4.864525 3.739876 4.437253 3.993216 5.162798 25 C 6.263572 5.044656 5.487687 4.819921 6.174912 26 C 7.014378 5.676934 5.805351 4.956086 6.521473 27 C 6.994293 5.608618 5.453548 4.523176 6.246774 28 O 8.054846 6.649789 6.307822 5.311290 7.051028 29 O 5.976867 4.642789 4.484729 3.658925 5.400162 30 H 6.447804 5.144996 4.772680 3.935708 5.684766 31 H 8.056753 6.716299 6.802778 5.911536 7.460807 32 C 7.204111 6.120049 6.718438 6.124215 7.302071 33 H 7.041720 6.021113 6.645424 6.115700 7.084346 34 H 8.220003 7.074223 7.545106 6.851598 8.118833 35 H 7.304711 6.364638 7.156529 6.677227 7.802381 36 H 4.874939 4.013405 5.003668 4.756044 5.700661 37 H 4.231613 2.797431 2.785454 2.040205 3.515149 38 H 2.565336 2.099120 3.497258 3.769185 4.136785 39 H 1.088977 2.160485 3.510045 4.330302 3.849127 40 H 2.095234 2.730168 2.607192 3.683509 2.430706 41 C 3.152199 4.377589 5.330638 6.265768 5.086842 42 H 2.611171 3.613604 4.484761 5.365910 4.166901 43 H 3.380488 4.549659 5.729337 6.593132 5.653532 44 H 4.185117 5.344242 6.195210 7.114882 5.811259 45 H 5.252264 6.643355 7.326283 8.380815 6.991846 46 H 4.958618 6.382222 7.365378 8.376378 7.260856 47 H 5.122709 6.534935 7.342068 8.379815 7.427920 48 H 6.275054 7.715510 8.391384 9.469302 8.271533 49 H 5.426838 6.715287 6.977014 8.061451 6.666391 50 H 5.819142 7.088597 7.397944 8.456936 7.324309 21 22 23 24 25 21 H 0.000000 22 C 3.252925 0.000000 23 C 3.838934 1.438504 0.000000 24 C 5.171099 2.453544 1.356614 0.000000 25 C 6.210028 3.842972 2.531906 1.461397 0.000000 26 C 6.412209 4.647809 3.229048 2.554381 1.360581 27 C 5.853691 4.825401 3.487106 3.298985 2.595564 28 O 6.623587 5.972047 4.650901 4.501823 3.660742 29 O 4.733853 4.008109 2.896866 3.100257 3.023168 30 H 4.832421 4.710157 3.731055 4.062158 3.967382 31 H 7.428523 5.678468 4.256642 3.485623 2.093624 32 C 7.526370 4.843003 3.722061 2.483504 1.518089 33 H 7.556904 4.800675 3.820238 2.753679 2.167903 34 H 8.333695 5.833427 4.615021 3.436198 2.179453 35 H 7.914465 5.017675 4.089021 2.743819 2.159126 36 H 5.728128 2.647363 2.095741 1.091411 2.154977 37 H 3.516070 2.176597 1.083267 2.102624 2.780739 38 H 4.134663 1.090705 2.145404 2.643729 4.103144 39 H 3.843459 2.577057 4.012472 4.830939 6.284307 40 H 2.359079 4.074201 5.207487 6.466940 7.736934 41 C 5.709275 4.981183 6.332687 7.108688 8.499622 42 H 4.999483 4.248040 5.528138 6.369491 7.716519 43 H 6.152802 4.876197 6.212370 6.809471 8.207639 44 H 6.605768 5.943091 7.242119 7.988887 9.339265 45 H 7.372180 7.485630 8.891300 9.762047 11.184477 46 H 7.452995 6.975594 8.397956 9.095254 10.540138 47 H 7.077950 7.280112 8.695372 9.504012 10.959493 48 H 8.158045 8.567374 9.999781 10.864385 12.321620 49 H 6.651555 7.847783 9.204117 10.289003 11.688667 50 H 6.880783 8.159179 9.503375 10.549581 11.955798 26 27 28 29 30 26 C 0.000000 27 C 1.469882 0.000000 28 O 2.358986 1.219676 0.000000 29 O 2.414245 1.361750 2.244608 0.000000 30 H 3.199897 1.862645 2.230655 0.975598 0.000000 31 H 1.085856 2.101564 2.490604 3.315411 3.956955 32 C 2.461423 3.900591 4.793081 4.508837 5.432116 33 H 3.197325 4.601536 5.505292 5.142494 6.081842 34 H 2.564227 4.010053 4.667373 4.891405 5.732175 35 H 3.189793 4.533088 5.473152 4.978842 5.907528 36 H 3.412809 4.269921 5.468136 4.040127 4.987373 37 H 3.039498 2.975149 4.014663 2.394251 3.111381 38 H 5.111426 5.477274 6.672306 4.719566 5.477063 39 H 7.189028 7.330618 8.459719 6.362589 6.925037 40 H 8.241863 7.937376 8.823061 6.846098 7.073619 41 C 9.498926 9.776262 10.887951 8.918685 9.491204 42 H 8.672956 8.949693 10.037068 8.148177 8.730728 43 H 9.297587 9.681678 10.840402 8.859940 9.497332 44 H 10.362065 10.693500 11.796180 9.888483 10.472913 45 H 12.111856 12.225301 13.291380 11.228363 11.666815 46 H 11.555015 11.760172 12.887137 10.770077 11.274699 47 H 11.801164 11.737514 12.789873 10.571406 10.903121 48 H 13.181302 13.138918 14.181371 11.998294 12.327540 49 H 12.382293 12.178809 13.117063 11.033110 11.258547 50 H 12.593970 12.282465 13.199911 11.043281 11.190970 31 32 33 34 35 31 H 0.000000 32 C 2.587019 0.000000 33 H 3.341969 1.097306 0.000000 34 H 2.214635 1.093001 1.778319 0.000000 35 H 3.377764 1.098215 1.760908 1.774322 0.000000 36 H 4.230163 2.601063 2.778178 3.661733 2.451490 37 H 4.040634 4.125177 4.250847 4.848116 4.695661 38 H 6.103406 4.853756 4.784826 5.913603 4.805011 39 H 8.215454 7.063933 6.890060 8.125475 7.013300 40 H 9.274099 8.832835 8.667601 9.772656 9.085002 41 C 10.452447 9.031016 8.577395 10.094539 9.009839 42 H 9.609582 8.286517 7.802353 9.325155 8.372080 43 H 10.234234 8.623766 8.192209 9.704884 8.482406 44 H 11.280373 9.781023 9.238162 10.830537 9.777752 45 H 13.107605 11.800840 11.390708 12.869830 11.744507 46 H 12.548326 11.066540 10.722796 12.156308 10.861776 47 H 12.858808 11.727901 11.589738 12.799572 11.511825 48 H 14.229279 13.051866 12.809753 14.129865 12.888398 49 H 13.430101 12.589783 12.328925 13.620525 12.633143 50 H 13.670488 12.932917 12.812110 13.960382 12.892120 36 37 38 39 40 36 H 0.000000 37 H 3.054949 0.000000 38 H 2.368417 3.103246 0.000000 39 H 4.597693 4.673049 2.239743 0.000000 40 H 6.705262 5.241390 4.539634 3.056359 0.000000 41 C 6.791219 6.907256 4.643104 2.798139 3.900952 42 H 6.164749 6.027322 4.069790 2.491585 3.417335 43 H 6.337328 6.931545 4.310903 2.681950 4.593649 44 H 7.657151 7.790269 5.613463 3.882413 4.693529 45 H 9.462987 9.375825 7.202287 5.058649 5.099394 46 H 8.638564 9.047645 6.469710 4.429954 5.428848 47 H 9.161962 9.246220 6.907785 4.795614 5.179302 48 H 10.541383 10.498481 8.244587 6.044271 5.997400 49 H 10.210181 9.466266 7.843325 5.640903 4.383099 50 H 10.450862 9.791836 8.112902 5.965849 4.898494 41 42 43 44 45 41 C 0.000000 42 H 1.091260 0.000000 43 H 1.099549 1.771129 0.000000 44 H 1.099010 1.776722 1.756724 0.000000 45 H 2.828920 3.720391 3.414868 2.524741 0.000000 46 H 2.634501 3.705995 2.621630 2.687021 1.747724 47 H 4.202956 5.031263 4.305699 4.646658 3.059643 48 H 4.680874 5.590411 4.990461 4.733876 2.419924 49 H 4.440905 4.960567 5.205034 4.565191 2.642302 50 H 5.417873 5.979113 5.955762 5.771056 3.827357 46 47 48 49 50 46 H 0.000000 47 H 2.429325 0.000000 48 H 2.579383 1.759187 0.000000 49 H 3.750741 3.062920 2.504869 0.000000 50 H 4.310159 2.539947 2.490164 1.760730 0.000000 Stoichiometry C20H28O2 Framework group C1[X(C20H28O2)] Deg. of freedom 144 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 -5.794095 -0.668275 -0.313097 2 6 0 -5.950896 0.694131 -0.983740 3 6 0 -5.232712 1.751751 -0.147673 4 6 0 -3.847979 1.335965 0.306542 5 6 0 -3.408468 0.053110 0.243532 6 6 0 -4.317702 -1.117191 -0.204728 7 6 0 -4.269066 -2.279801 0.815991 8 1 0 -3.301121 -2.791195 0.826866 9 1 0 -4.483726 -1.927876 1.831990 10 1 0 -5.025259 -3.029763 0.554035 11 6 0 -3.825151 -1.650857 -1.571207 12 1 0 -3.915837 -0.893486 -2.357309 13 1 0 -2.771198 -1.945004 -1.521061 14 1 0 -4.408963 -2.528939 -1.875222 15 6 0 -2.026891 -0.329089 0.592163 16 6 0 -0.900903 0.295073 0.172951 17 6 0 0.466142 -0.087233 0.497823 18 6 0 0.683831 -1.274932 1.403443 19 1 0 1.739823 -1.484303 1.579180 20 1 0 0.205756 -1.114881 2.377904 21 1 0 0.233094 -2.178190 0.973033 22 6 0 1.485217 0.648602 -0.038380 23 6 0 2.899416 0.455192 0.140303 24 6 0 3.827977 1.265021 -0.427459 25 6 0 5.278021 1.230612 -0.248942 26 6 0 6.107561 0.164868 -0.083914 27 6 0 5.902899 -1.287623 -0.178441 28 8 0 6.792452 -2.088087 0.057277 29 8 0 4.676677 -1.712307 -0.591220 30 1 0 4.759544 -2.683047 -0.642102 31 1 0 7.155196 0.375417 0.108998 32 6 0 5.907041 2.612244 -0.253468 33 1 0 5.485743 3.237720 0.543631 34 1 0 6.991935 2.571377 -0.127035 35 1 0 5.692270 3.123510 -1.201390 36 1 0 3.464654 2.119949 -1.000409 37 1 0 3.237113 -0.362890 0.764939 38 1 0 1.205596 1.484224 -0.681175 39 1 0 -1.001398 1.156633 -0.485447 40 1 0 -1.914563 -1.227572 1.194738 41 6 0 -3.052637 2.489760 0.872778 42 1 0 -2.188832 2.168612 1.457204 43 1 0 -2.692898 3.159962 0.078785 44 1 0 -3.699983 3.101129 1.516977 45 1 0 -5.835868 2.000701 0.741492 46 1 0 -5.149834 2.694560 -0.708493 47 1 0 -5.526779 0.669133 -1.995806 48 1 0 -7.011334 0.951426 -1.095171 49 1 0 -6.225622 -0.612317 0.696959 50 1 0 -6.360172 -1.439702 -0.851428 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6245564 0.0843814 0.0776804 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 386 symmetry adapted basis functions of A symmetry. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1680.4642322239 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 386 RedAO= T EigKep= 1.20D-03 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Initial guess from the checkpoint file: "/scratch/webmo-13362/379053/Gau-2543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000248 0.000017 -0.000015 Ang= 0.03 deg. 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) = -929.399487525 A.U. after 8 cycles NFock= 8 Conv=0.29D-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 ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004683 0.000004898 0.000001792 2 6 -0.000002902 0.000006734 0.000002903 3 6 0.000000739 0.000002926 -0.000004165 4 6 -0.000009693 -0.000020716 -0.000000474 5 6 0.000000294 -0.000015206 -0.000006780 6 6 -0.000001397 0.000007391 -0.000010767 7 6 -0.000006603 0.000001379 0.000009875 8 1 -0.000003861 -0.000005121 -0.000001676 9 1 0.000000203 -0.000000946 0.000000846 10 1 -0.000001859 -0.000000405 -0.000003303 11 6 -0.000001458 -0.000011431 0.000003808 12 1 0.000000989 0.000001582 0.000005524 13 1 0.000007947 -0.000000042 0.000000196 14 1 -0.000001601 0.000000256 -0.000002757 15 6 -0.000004393 0.000027045 0.000018704 16 6 0.000016065 0.000009209 -0.000009165 17 6 -0.000016103 -0.000029780 -0.000001694 18 6 -0.000006184 0.000005519 0.000004072 19 1 0.000000345 -0.000000332 -0.000000402 20 1 0.000004426 -0.000003566 0.000005173 21 1 0.000002717 -0.000002320 -0.000003634 22 6 0.000018696 0.000010520 -0.000006343 23 6 -0.000005162 -0.000006571 0.000009869 24 6 0.000008248 0.000003634 -0.000011582 25 6 0.000017797 -0.000011440 0.000001288 26 6 -0.000015650 -0.000002619 0.000013235 27 6 0.000022727 0.000004712 -0.000012822 28 8 -0.000002306 -0.000015365 0.000004323 29 8 -0.000004994 0.000008876 -0.000001757 30 1 -0.000003729 -0.000003224 -0.000005003 31 1 0.000000315 0.000004547 0.000002093 32 6 -0.000007715 0.000011759 -0.000007704 33 1 0.000004065 -0.000006346 -0.000003369 34 1 -0.000000139 -0.000002156 -0.000002247 35 1 0.000004696 -0.000007231 -0.000000049 36 1 -0.000004812 0.000003924 0.000002385 37 1 -0.000000912 0.000002780 0.000000029 38 1 -0.000005421 0.000002339 -0.000000411 39 1 0.000001346 0.000010300 -0.000009643 40 1 -0.000004783 0.000005696 -0.000001229 41 6 -0.000006994 -0.000001207 0.000013396 42 1 -0.000002183 -0.000001237 -0.000001794 43 1 0.000008042 -0.000003392 0.000003599 44 1 0.000000394 0.000000816 0.000002277 45 1 0.000000278 0.000001705 0.000003204 46 1 -0.000000608 0.000002481 0.000003244 47 1 -0.000002159 0.000005767 -0.000001424 48 1 -0.000001722 0.000002281 -0.000000106 49 1 0.000000532 0.000001602 -0.000003327 50 1 -0.000000200 -0.000000026 0.000001792 ------------------------------------------------------------------- Cartesian Forces: Max 0.000029780 RMS 0.000007530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000036302 RMS 0.000006197 Search for a local minimum. Step number 18 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 DE= -3.53D-07 DEPred=-1.93D-07 R= 1.83D+00 Trust test= 1.83D+00 RLast= 1.03D-02 DXMaxT set to 2.02D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00145 0.00230 0.00259 0.00273 0.00296 Eigenvalues --- 0.00431 0.00643 0.00725 0.01069 0.01459 Eigenvalues --- 0.01731 0.01774 0.01892 0.01982 0.02351 Eigenvalues --- 0.02460 0.02610 0.02673 0.02725 0.02789 Eigenvalues --- 0.02791 0.02804 0.02810 0.02836 0.02848 Eigenvalues --- 0.02883 0.02959 0.03019 0.03289 0.03448 Eigenvalues --- 0.04251 0.04744 0.04855 0.05218 0.05228 Eigenvalues --- 0.05426 0.05464 0.05569 0.05818 0.05942 Eigenvalues --- 0.06473 0.06785 0.06816 0.06878 0.06917 Eigenvalues --- 0.07138 0.07204 0.07271 0.07829 0.07885 Eigenvalues --- 0.08393 0.09669 0.09944 0.12118 0.13993 Eigenvalues --- 0.15628 0.15717 0.15888 0.15963 0.15973 Eigenvalues --- 0.15994 0.15995 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16004 0.16007 0.16010 0.16014 Eigenvalues --- 0.16027 0.16053 0.16064 0.16129 0.16192 Eigenvalues --- 0.16283 0.16452 0.17112 0.19051 0.21611 Eigenvalues --- 0.21884 0.22228 0.22710 0.23010 0.23136 Eigenvalues --- 0.23559 0.24462 0.24768 0.25085 0.25375 Eigenvalues --- 0.25661 0.27062 0.27842 0.28194 0.28644 Eigenvalues --- 0.29225 0.29477 0.29658 0.29994 0.30659 Eigenvalues --- 0.31012 0.31306 0.31809 0.31813 0.31935 Eigenvalues --- 0.32000 0.32049 0.32091 0.32103 0.32126 Eigenvalues --- 0.32133 0.32148 0.32188 0.32221 0.32245 Eigenvalues --- 0.32262 0.32266 0.32316 0.32374 0.32460 Eigenvalues --- 0.32662 0.33022 0.33149 0.33305 0.33611 Eigenvalues --- 0.33997 0.34438 0.34733 0.35752 0.41605 Eigenvalues --- 0.41994 0.51635 0.53110 0.53594 0.54195 Eigenvalues --- 0.55039 0.55613 0.55824 0.56907 0.58201 Eigenvalues --- 0.58861 0.60603 0.93998 1.01787 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-2.07880756D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22044 -0.07283 -0.32458 0.18370 -0.00673 Iteration 1 RMS(Cart)= 0.00084134 RMS(Int)= 0.00000035 Iteration 2 RMS(Cart)= 0.00000042 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88485 0.00000 0.00001 -0.00002 -0.00001 2.88484 R2 2.92328 -0.00001 -0.00002 -0.00003 -0.00005 2.92323 R3 2.07832 0.00000 0.00001 0.00000 0.00001 2.07833 R4 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 R5 2.88662 0.00000 -0.00001 0.00000 -0.00001 2.88661 R6 2.07421 0.00000 0.00000 0.00001 0.00001 2.07422 R7 2.07280 0.00000 0.00000 -0.00001 0.00000 2.07280 R8 2.86384 -0.00001 0.00002 -0.00003 -0.00001 2.86383 R9 2.08418 0.00000 0.00001 -0.00001 0.00000 2.08418 R10 2.07894 0.00000 0.00000 0.00000 0.00000 2.07894 R11 2.56534 0.00002 0.00001 0.00002 0.00004 2.56537 R12 2.85620 0.00001 -0.00001 0.00002 0.00001 2.85620 R13 2.92587 0.00000 -0.00001 0.00001 0.00000 2.92587 R14 2.78783 0.00003 0.00000 0.00002 0.00002 2.78784 R15 2.92505 0.00000 0.00001 -0.00002 -0.00001 2.92504 R16 2.92430 -0.00001 0.00003 -0.00004 -0.00001 2.92429 R17 2.06885 0.00000 -0.00001 0.00000 -0.00001 2.06884 R18 2.07197 0.00000 0.00001 0.00000 0.00000 2.07198 R19 2.07258 0.00000 0.00000 0.00001 0.00001 2.07259 R20 2.06991 0.00001 0.00000 0.00001 0.00001 2.06992 R21 2.06996 0.00000 0.00001 0.00000 0.00000 2.06997 R22 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 R23 2.55858 0.00000 0.00003 -0.00002 0.00001 2.55860 R24 2.05537 0.00000 0.00001 0.00000 0.00001 2.05538 R25 2.75182 -0.00002 -0.00006 0.00000 -0.00006 2.75176 R26 2.05787 -0.00001 -0.00001 -0.00001 -0.00002 2.05785 R27 2.85228 -0.00001 0.00002 -0.00003 -0.00001 2.85227 R28 2.58242 0.00001 0.00005 -0.00002 0.00003 2.58245 R29 2.06131 0.00000 -0.00001 0.00002 0.00000 2.06131 R30 2.07332 0.00000 0.00001 -0.00001 0.00000 2.07332 R31 2.07379 0.00000 0.00000 0.00000 0.00000 2.07379 R32 2.71838 -0.00001 -0.00001 -0.00001 -0.00002 2.71836 R33 2.06113 0.00000 -0.00001 0.00000 0.00000 2.06113 R34 2.56363 0.00000 0.00001 -0.00001 0.00000 2.56363 R35 2.04708 0.00000 -0.00001 0.00002 0.00001 2.04709 R36 2.76164 -0.00001 -0.00002 0.00000 -0.00001 2.76163 R37 2.06247 0.00000 0.00000 0.00001 0.00000 2.06247 R38 2.57112 0.00000 0.00002 -0.00002 0.00000 2.57112 R39 2.86877 -0.00001 0.00000 -0.00002 -0.00003 2.86875 R40 2.77768 0.00000 -0.00003 0.00002 -0.00001 2.77767 R41 2.05197 0.00000 0.00001 0.00000 0.00001 2.05198 R42 2.30485 -0.00001 0.00002 -0.00002 0.00000 2.30485 R43 2.57334 0.00001 0.00002 0.00000 0.00001 2.57335 R44 1.84361 0.00000 0.00000 0.00000 0.00001 1.84362 R45 2.07361 0.00001 0.00003 0.00000 0.00003 2.07364 R46 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R47 2.07533 0.00000 -0.00002 0.00000 -0.00002 2.07531 R48 2.06218 0.00000 0.00002 -0.00001 0.00001 2.06219 R49 2.07785 0.00000 0.00001 0.00000 0.00001 2.07785 R50 2.07683 0.00000 -0.00001 0.00000 0.00000 2.07682 A1 1.96903 0.00000 -0.00004 -0.00004 -0.00008 1.96895 A2 1.89415 0.00001 0.00000 0.00004 0.00004 1.89419 A3 1.93768 0.00000 0.00003 -0.00001 0.00001 1.93770 A4 1.90171 0.00000 0.00001 0.00001 0.00002 1.90173 A5 1.89921 0.00000 0.00000 -0.00001 0.00000 1.89921 A6 1.85852 0.00000 0.00000 0.00001 0.00001 1.85853 A7 1.90622 0.00000 -0.00007 0.00001 -0.00006 1.90616 A8 1.92309 0.00000 -0.00001 -0.00002 -0.00003 1.92306 A9 1.93186 0.00000 0.00004 -0.00001 0.00003 1.93189 A10 1.91641 0.00000 0.00000 0.00002 0.00002 1.91642 A11 1.92595 0.00000 0.00002 0.00000 0.00002 1.92597 A12 1.86004 0.00000 0.00002 0.00001 0.00003 1.86007 A13 1.98634 0.00000 -0.00001 -0.00002 -0.00003 1.98631 A14 1.91817 0.00000 -0.00004 0.00004 0.00000 1.91817 A15 1.92812 0.00000 0.00003 -0.00001 0.00002 1.92814 A16 1.89652 0.00000 0.00000 0.00001 0.00001 1.89653 A17 1.89555 0.00000 0.00001 -0.00002 -0.00001 1.89555 A18 1.83251 0.00000 0.00001 0.00000 0.00001 1.83252 A19 2.14264 0.00000 -0.00002 0.00001 -0.00001 2.14263 A20 1.96456 -0.00001 0.00000 -0.00001 -0.00002 1.96454 A21 2.17537 0.00001 0.00003 0.00001 0.00003 2.17540 A22 2.13838 -0.00001 -0.00002 -0.00001 -0.00004 2.13835 A23 2.13774 0.00003 0.00001 0.00007 0.00009 2.13783 A24 2.00705 -0.00002 0.00001 -0.00006 -0.00005 2.00700 A25 1.94057 0.00000 0.00002 -0.00003 -0.00001 1.94055 A26 1.86936 -0.00001 0.00002 -0.00002 0.00000 1.86936 A27 1.91984 0.00000 -0.00001 -0.00002 -0.00003 1.91981 A28 1.93731 0.00000 0.00002 0.00004 0.00005 1.93736 A29 1.90647 -0.00001 -0.00004 0.00000 -0.00004 1.90643 A30 1.88944 0.00001 0.00000 0.00003 0.00004 1.88948 A31 1.96620 0.00001 0.00000 0.00002 0.00002 1.96623 A32 1.94316 0.00000 -0.00003 0.00001 -0.00002 1.94314 A33 1.91180 0.00000 0.00002 0.00000 0.00002 1.91182 A34 1.89001 0.00000 0.00000 -0.00001 -0.00001 1.89001 A35 1.86769 0.00000 0.00001 -0.00002 0.00000 1.86769 A36 1.88159 0.00000 0.00000 -0.00001 -0.00001 1.88158 A37 1.94865 0.00000 0.00001 -0.00001 0.00000 1.94865 A38 1.93739 -0.00001 -0.00003 -0.00003 -0.00006 1.93733 A39 1.92969 0.00000 -0.00002 0.00001 0.00000 1.92969 A40 1.87359 0.00000 0.00000 0.00000 0.00000 1.87359 A41 1.88640 0.00000 0.00004 0.00000 0.00004 1.88644 A42 1.88566 0.00001 0.00001 0.00002 0.00002 1.88569 A43 2.19719 0.00004 0.00003 0.00011 0.00014 2.19733 A44 2.02824 -0.00002 0.00002 -0.00008 -0.00006 2.02818 A45 2.05609 -0.00002 -0.00005 -0.00004 -0.00009 2.05600 A46 2.20262 -0.00001 0.00000 -0.00002 -0.00002 2.20260 A47 2.06596 0.00001 -0.00002 0.00005 0.00003 2.06599 A48 2.01443 -0.00001 0.00002 -0.00004 -0.00002 2.01442 A49 2.06672 0.00000 -0.00002 0.00006 0.00004 2.06676 A50 2.06141 0.00000 -0.00003 0.00002 -0.00001 2.06140 A51 2.15505 0.00000 0.00005 -0.00009 -0.00003 2.15502 A52 1.96853 0.00000 0.00002 -0.00004 -0.00002 1.96851 A53 1.93400 -0.00001 -0.00006 -0.00005 -0.00010 1.93390 A54 1.93169 0.00001 0.00004 0.00006 0.00010 1.93179 A55 1.88257 0.00000 0.00001 -0.00001 0.00000 1.88256 A56 1.87845 0.00000 -0.00001 0.00002 0.00002 1.87847 A57 1.86444 0.00000 0.00000 0.00002 0.00002 1.86446 A58 2.22937 0.00001 0.00004 -0.00001 0.00003 2.22940 A59 2.04047 -0.00001 -0.00005 0.00002 -0.00004 2.04043 A60 2.01335 -0.00001 0.00002 -0.00001 0.00001 2.01336 A61 2.14202 0.00000 0.00001 -0.00001 0.00000 2.14201 A62 2.07103 0.00000 0.00001 0.00000 0.00001 2.07104 A63 2.07004 0.00000 -0.00001 0.00001 -0.00001 2.07004 A64 2.23188 0.00001 -0.00001 0.00001 0.00000 2.23188 A65 2.04818 0.00000 0.00000 0.00000 0.00001 2.04818 A66 1.99641 0.00000 0.00003 -0.00001 0.00001 1.99642 A67 2.26298 0.00000 -0.00003 -0.00003 -0.00006 2.26291 A68 1.97071 0.00000 0.00005 0.00001 0.00006 1.97076 A69 2.04950 0.00000 -0.00002 0.00002 0.00001 2.04951 A70 2.32039 0.00001 0.00003 0.00000 0.00003 2.32042 A71 2.04643 -0.00001 -0.00004 0.00002 -0.00002 2.04641 A72 1.91492 -0.00001 0.00001 -0.00001 0.00000 1.91492 A73 2.13477 0.00000 -0.00001 0.00001 0.00000 2.13477 A74 2.04098 0.00001 0.00004 -0.00001 0.00003 2.04101 A75 2.10674 -0.00001 -0.00002 0.00000 -0.00003 2.10672 A76 1.82310 0.00001 -0.00002 0.00006 0.00003 1.82313 A77 1.93641 -0.00001 -0.00010 -0.00001 -0.00011 1.93630 A78 1.95725 0.00000 0.00001 0.00000 0.00001 1.95725 A79 1.92329 0.00001 0.00009 0.00002 0.00011 1.92340 A80 1.89481 0.00000 -0.00003 0.00000 -0.00003 1.89478 A81 1.86143 0.00000 -0.00003 -0.00001 -0.00004 1.86138 A82 1.88743 0.00000 0.00006 0.00001 0.00007 1.88749 A83 1.97416 -0.00001 -0.00003 -0.00001 -0.00004 1.97412 A84 1.94651 0.00001 0.00003 0.00006 0.00008 1.94659 A85 1.91166 0.00000 0.00000 0.00000 0.00000 1.91166 A86 1.88297 0.00000 -0.00003 0.00002 -0.00001 1.88296 A87 1.89235 0.00000 0.00003 -0.00003 -0.00001 1.89235 A88 1.85137 -0.00001 0.00000 -0.00003 -0.00003 1.85135 D1 -1.07537 0.00000 -0.00013 -0.00010 -0.00023 -1.07560 D2 1.03107 0.00000 -0.00018 -0.00008 -0.00026 1.03080 D3 3.08399 0.00000 -0.00013 -0.00010 -0.00023 3.08376 D4 1.03380 0.00000 -0.00014 -0.00008 -0.00023 1.03358 D5 3.14024 0.00000 -0.00019 -0.00007 -0.00026 3.13998 D6 -1.09003 0.00000 -0.00014 -0.00008 -0.00023 -1.09025 D7 3.07069 0.00000 -0.00012 -0.00006 -0.00018 3.07050 D8 -1.10606 0.00000 -0.00018 -0.00004 -0.00022 -1.10628 D9 0.94686 0.00000 -0.00013 -0.00005 -0.00018 0.94667 D10 0.75280 0.00000 0.00005 0.00014 0.00020 0.75299 D11 2.87211 0.00001 0.00009 0.00015 0.00025 2.87236 D12 -1.36136 0.00001 0.00010 0.00017 0.00028 -1.36109 D13 -1.35206 0.00000 0.00007 0.00011 0.00018 -1.35188 D14 0.76725 0.00000 0.00011 0.00012 0.00023 0.76748 D15 2.81697 0.00000 0.00012 0.00014 0.00026 2.81723 D16 2.91135 0.00000 0.00006 0.00010 0.00016 2.91151 D17 -1.25253 0.00000 0.00010 0.00011 0.00021 -1.25232 D18 0.79719 0.00000 0.00011 0.00013 0.00024 0.79743 D19 0.79781 0.00000 0.00017 -0.00005 0.00012 0.79793 D20 -1.33362 0.00000 0.00021 -0.00008 0.00013 -1.33350 D21 2.93549 0.00000 0.00020 -0.00010 0.00011 2.93560 D22 -1.31270 0.00000 0.00023 -0.00005 0.00018 -1.31252 D23 2.83905 0.00000 0.00027 -0.00008 0.00019 2.83924 D24 0.82498 0.00000 0.00026 -0.00009 0.00017 0.82515 D25 2.92521 0.00000 0.00019 -0.00007 0.00013 2.92534 D26 0.79378 0.00000 0.00023 -0.00009 0.00013 0.79391 D27 -1.22029 0.00000 0.00022 -0.00011 0.00011 -1.22018 D28 -0.24725 0.00000 -0.00013 0.00014 0.00001 -0.24724 D29 2.93043 0.00000 -0.00012 -0.00005 -0.00017 2.93026 D30 1.89609 0.00000 -0.00018 0.00019 0.00000 1.89609 D31 -1.20942 0.00000 -0.00017 0.00000 -0.00018 -1.20959 D32 -2.40273 0.00000 -0.00017 0.00018 0.00001 -2.40273 D33 0.77494 0.00000 -0.00016 -0.00001 -0.00017 0.77477 D34 -0.07755 0.00000 0.00003 -0.00007 -0.00004 -0.07760 D35 3.05976 0.00000 0.00006 -0.00022 -0.00016 3.05960 D36 3.02353 0.00000 0.00001 0.00014 0.00016 3.02369 D37 -0.12234 0.00000 0.00005 -0.00001 0.00004 -0.12230 D38 2.85177 0.00000 0.00002 0.00009 0.00011 2.85188 D39 -1.30520 0.00000 -0.00002 0.00014 0.00012 -1.30507 D40 0.73882 0.00000 0.00000 0.00014 0.00014 0.73897 D41 -0.25294 0.00000 0.00003 -0.00010 -0.00007 -0.25302 D42 1.87328 0.00000 -0.00001 -0.00005 -0.00006 1.87322 D43 -2.36589 0.00000 0.00001 -0.00005 -0.00004 -2.36592 D44 -0.17451 0.00000 0.00001 -0.00008 -0.00007 -0.17457 D45 -2.25361 0.00000 -0.00004 -0.00005 -0.00009 -2.25370 D46 1.94747 0.00000 -0.00002 -0.00012 -0.00014 1.94733 D47 2.97107 0.00000 -0.00002 0.00006 0.00004 2.97111 D48 0.89197 0.00000 -0.00007 0.00009 0.00002 0.89198 D49 -1.19014 0.00000 -0.00006 0.00002 -0.00004 -1.19018 D50 -0.81874 0.00000 -0.00021 0.00037 0.00016 -0.81859 D51 2.38659 0.00000 -0.00027 0.00042 0.00015 2.38675 D52 2.31887 0.00000 -0.00018 0.00023 0.00005 2.31892 D53 -0.75898 0.00000 -0.00024 0.00028 0.00005 -0.75893 D54 2.95542 0.00000 0.00011 -0.00008 0.00003 2.95545 D55 -1.20059 0.00000 0.00009 -0.00008 0.00002 -1.20058 D56 0.87883 0.00000 0.00008 -0.00008 0.00000 0.87884 D57 -1.20640 0.00000 0.00015 -0.00011 0.00004 -1.20636 D58 0.92077 0.00000 0.00014 -0.00011 0.00003 0.92080 D59 3.00019 0.00000 0.00012 -0.00011 0.00002 3.00021 D60 0.88588 0.00000 0.00011 -0.00007 0.00004 0.88593 D61 3.01305 0.00000 0.00009 -0.00006 0.00003 3.01309 D62 -1.19071 0.00000 0.00008 -0.00006 0.00002 -1.19069 D63 1.02134 0.00000 0.00019 -0.00036 -0.00017 1.02117 D64 3.11119 0.00000 0.00018 -0.00038 -0.00021 3.11098 D65 -1.07951 0.00000 0.00016 -0.00037 -0.00021 -1.07973 D66 -1.11313 0.00000 0.00021 -0.00031 -0.00010 -1.11324 D67 0.97672 0.00000 0.00019 -0.00034 -0.00014 0.97658 D68 3.06920 0.00000 0.00017 -0.00032 -0.00015 3.06905 D69 3.05854 0.00000 0.00021 -0.00038 -0.00017 3.05837 D70 -1.13479 -0.00001 0.00020 -0.00040 -0.00020 -1.13500 D71 0.95769 -0.00001 0.00017 -0.00039 -0.00021 0.95748 D72 -3.12582 0.00000 -0.00005 0.00010 0.00006 -3.12577 D73 -0.00524 0.00000 -0.00011 -0.00001 -0.00012 -0.00536 D74 -0.04889 0.00000 0.00001 0.00005 0.00006 -0.04883 D75 3.07169 -0.00001 -0.00005 -0.00007 -0.00011 3.07158 D76 -0.01809 -0.00001 -0.00031 -0.00029 -0.00060 -0.01869 D77 3.12032 0.00000 -0.00018 -0.00035 -0.00053 3.11979 D78 -3.13921 0.00000 -0.00026 -0.00018 -0.00043 -3.13965 D79 -0.00080 0.00000 -0.00012 -0.00024 -0.00036 -0.00116 D80 3.13360 0.00000 -0.00019 0.00042 0.00022 3.13382 D81 -1.03707 0.00000 -0.00021 0.00034 0.00013 -1.03694 D82 1.02803 0.00000 -0.00022 0.00037 0.00015 1.02817 D83 -0.00463 0.00000 -0.00034 0.00049 0.00014 -0.00448 D84 2.10789 0.00000 -0.00036 0.00041 0.00005 2.10794 D85 -2.11020 0.00000 -0.00037 0.00044 0.00007 -2.11013 D86 -3.13928 0.00000 0.00016 0.00011 0.00027 -3.13902 D87 0.00097 0.00000 -0.00001 0.00007 0.00006 0.00104 D88 -0.00104 0.00000 0.00030 0.00004 0.00034 -0.00070 D89 3.13921 0.00000 0.00014 0.00000 0.00014 3.13935 D90 -3.12297 0.00000 0.00009 0.00013 0.00022 -3.12275 D91 0.00377 0.00000 0.00010 0.00016 0.00026 0.00403 D92 0.01994 0.00001 0.00025 0.00017 0.00042 0.02036 D93 -3.13650 0.00001 0.00026 0.00020 0.00046 -3.13605 D94 3.06093 0.00000 0.00022 -0.00002 0.00020 3.06113 D95 0.05148 0.00000 0.00005 -0.00004 0.00001 0.05150 D96 -0.06582 0.00000 0.00021 -0.00005 0.00016 -0.06565 D97 -3.07527 0.00000 0.00004 -0.00006 -0.00003 -3.07529 D98 0.62475 0.00000 0.00017 0.00016 0.00033 0.62509 D99 -2.51541 0.00000 0.00024 0.00017 0.00041 -2.51501 D100 -2.64569 0.00001 0.00033 0.00018 0.00052 -2.64517 D101 0.49733 0.00001 0.00040 0.00019 0.00059 0.49792 D102 0.14507 -0.00001 -0.00030 -0.00014 -0.00044 0.14463 D103 -3.06135 0.00000 -0.00012 -0.00001 -0.00013 -3.06148 D104 -2.99800 -0.00001 -0.00037 -0.00014 -0.00052 -2.99852 D105 0.07877 0.00000 -0.00019 -0.00002 -0.00021 0.07856 D106 1.02731 0.00000 0.00102 0.00028 0.00130 1.02861 D107 -3.13374 0.00000 0.00092 0.00027 0.00119 -3.13255 D108 -1.03025 0.00001 0.00106 0.00029 0.00136 -1.02889 D109 -2.11305 0.00000 0.00108 0.00029 0.00137 -2.11168 D110 0.00908 0.00000 0.00098 0.00028 0.00125 0.01034 D111 2.11258 0.00001 0.00112 0.00030 0.00142 2.11401 D112 -3.09630 0.00001 0.00024 0.00030 0.00054 -3.09576 D113 0.08506 0.00001 0.00023 0.00031 0.00054 0.08559 D114 0.10651 0.00000 0.00007 0.00018 0.00025 0.10676 D115 -2.99532 0.00000 0.00006 0.00019 0.00025 -2.99507 D116 3.08102 0.00000 -0.00001 0.00007 0.00006 3.08108 D117 -0.02149 0.00000 -0.00002 0.00008 0.00006 -0.02143 Item Value Threshold Converged? Maximum Force 0.000036 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.004335 0.001800 NO RMS Displacement 0.000841 0.001200 YES Predicted change in Energy=-4.944111D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079421 -0.179870 0.049211 2 6 0 0.207069 -0.435329 1.526757 3 6 0 1.717665 -0.433732 1.753547 4 6 0 2.436705 0.715665 1.076395 5 6 0 1.855124 1.485545 0.121430 6 6 0 0.438973 1.195441 -0.433194 7 6 0 0.445274 1.162379 -1.980691 8 1 0 0.618675 2.148764 -2.422873 9 1 0 1.209899 0.475187 -2.361876 10 1 0 -0.529358 0.814668 -2.344135 11 6 0 -0.526636 2.314952 0.023913 12 1 0 -0.638166 2.332478 1.113435 13 1 0 -0.158718 3.300097 -0.282655 14 1 0 -1.520719 2.170769 -0.418019 15 6 0 2.523395 2.664512 -0.461537 16 6 0 3.158806 3.639738 0.230106 17 6 0 3.804409 4.815313 -0.337030 18 6 0 3.802958 4.982123 -1.837137 19 1 0 4.303266 5.895672 -2.161117 20 1 0 4.301477 4.134629 -2.323940 21 1 0 2.776012 5.010890 -2.222943 22 6 0 4.377117 5.712055 0.520515 23 6 0 5.060690 6.933694 0.189472 24 6 0 5.612869 7.742723 1.128074 25 6 0 6.406670 8.951296 0.916199 26 6 0 6.287698 9.911684 -0.040188 27 6 0 5.275357 10.177389 -1.072228 28 8 0 5.387269 11.087717 -1.876210 29 8 0 4.167208 9.385956 -1.067712 30 1 0 3.604362 9.750897 -1.776107 31 1 0 7.040922 10.693669 -0.055956 32 6 0 7.517428 9.115623 1.937847 33 1 0 8.201523 8.257952 1.914815 34 1 0 8.097035 10.027530 1.773148 35 1 0 7.097281 9.155847 2.951709 36 1 0 5.566353 7.410445 2.166635 37 1 0 5.150138 7.212864 -0.853380 38 1 0 4.313697 5.486173 1.585687 39 1 0 3.186950 3.569404 1.316433 40 1 0 2.442916 2.777746 -1.540288 41 6 0 3.865082 0.864287 1.547666 42 1 0 4.473465 1.480031 0.883147 43 1 0 3.914216 1.303728 2.554390 44 1 0 4.331360 -0.127845 1.625620 45 1 0 2.152136 -1.381994 1.395181 46 1 0 1.945221 -0.405021 2.829500 47 1 0 -0.262364 0.341927 2.143436 48 1 0 -0.225518 -1.391512 1.845700 49 1 0 0.403483 -0.971329 -0.542367 50 1 0 -1.155005 -0.246349 -0.160639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526590 0.000000 3 C 2.489724 1.527527 0.000000 4 C 2.861465 2.549292 1.515475 0.000000 5 C 2.553681 2.894958 2.523157 1.357537 0.000000 6 C 1.546909 2.560194 3.011825 2.549505 1.548306 7 C 2.489466 3.861554 4.255712 3.675749 2.551672 8 H 3.467142 4.737777 5.031853 4.195698 2.905537 9 H 2.811545 4.117787 4.245075 3.658495 2.757526 10 H 2.630523 4.133838 4.837211 4.528504 3.494974 11 C 2.534715 3.218836 3.947630 3.528006 2.523927 12 H 2.785079 2.923356 3.689391 3.474232 2.813870 13 H 3.496655 4.166674 4.648485 3.906729 2.740702 14 H 2.796632 3.682275 4.688950 4.473456 3.486669 15 C 3.889219 4.350597 3.892931 2.484100 1.475263 16 C 5.010812 5.196174 4.581585 3.128552 2.520307 17 C 6.339178 6.632028 6.023079 4.547032 3.885519 18 C 6.728845 7.320860 6.824437 5.343967 4.456019 19 H 7.810615 8.394094 7.878533 6.387332 5.536483 20 H 6.590828 7.244071 6.646195 5.170007 4.356849 21 H 6.345090 7.093730 6.824696 5.426759 4.332687 22 C 7.402543 7.496142 6.809094 5.388703 4.937926 23 C 8.777426 8.924599 8.240213 6.807042 6.321599 24 C 9.814968 9.811328 9.078450 7.711695 7.367921 25 C 11.233843 11.265725 10.524575 9.143955 8.779844 26 C 11.932630 12.103307 11.451215 10.032132 9.522272 27 C 11.713415 12.044586 11.542880 10.109340 9.416527 28 O 12.670851 13.084160 12.624774 11.180482 10.424410 29 O 10.525512 10.902825 10.506476 9.097571 8.317229 30 H 10.748124 11.234309 10.942794 9.546497 8.658899 31 H 12.997853 13.155269 12.467173 11.047244 10.569461 32 C 12.152582 12.034576 11.174139 9.854702 9.673631 33 H 11.968766 11.816727 10.844898 9.530068 9.452964 34 H 13.191566 13.106628 12.252949 10.919507 10.707714 35 H 12.127867 11.895216 11.060556 9.822141 9.712066 36 H 9.693871 9.523000 8.747237 7.470167 7.284265 37 H 9.100301 9.412430 8.777720 7.300709 6.679039 38 H 7.332413 7.206389 6.466284 5.151721 4.918704 39 H 5.131481 4.996180 4.286603 2.960459 2.746682 40 H 4.199546 4.972889 4.657137 3.331553 2.185542 41 C 4.346807 3.882074 2.517665 1.511438 2.541660 42 H 4.917264 4.720696 3.466196 2.184031 2.726893 43 H 4.942279 4.221764 2.912894 2.171020 3.192524 44 H 4.684310 4.136919 2.634641 2.145431 3.316226 45 H 2.869945 2.167204 1.102901 2.140742 3.151735 46 H 3.446719 2.172379 1.100128 2.137959 3.303936 47 H 2.165992 1.097628 2.161985 2.926300 3.143267 48 H 2.171818 1.096879 2.168362 3.481300 3.947104 49 H 1.099803 2.146427 2.699501 3.098440 2.929866 50 H 1.097879 2.176756 3.457088 3.918687 3.484236 6 7 8 9 10 6 C 0.000000 7 C 1.547863 0.000000 8 H 2.213581 1.094781 0.000000 9 H 2.198387 1.096443 1.775985 0.000000 10 H 2.175856 1.096768 1.761814 1.772167 0.000000 11 C 1.547466 2.508280 2.706680 3.477395 2.803303 12 H 2.201168 3.480889 3.757509 4.352316 3.777615 13 H 2.193051 2.796063 2.551557 3.765154 3.250297 14 H 2.189039 2.706275 2.932053 3.756309 2.555725 15 C 2.550252 2.980406 2.782229 3.182719 4.035517 16 C 3.716455 4.288145 3.964034 4.531113 5.311335 17 C 4.943569 5.227747 4.648670 5.446850 6.230182 18 C 5.256083 5.087740 4.302404 5.226067 6.032718 19 H 6.325397 6.109069 5.261564 6.244268 7.014581 20 H 5.208904 4.880819 4.185270 4.790700 5.861699 21 H 4.818983 4.505781 3.589686 4.800480 5.343073 22 C 6.067812 6.512678 5.957052 6.764926 7.500941 23 C 7.394290 7.701932 7.032170 7.940420 8.666618 24 C 8.489620 8.925771 8.297204 9.186020 9.888434 25 C 9.878641 10.227289 9.535446 10.468840 11.177789 26 C 10.504043 10.698122 9.903431 10.964568 11.598971 27 C 10.221270 10.267688 9.379113 10.598295 11.089320 28 O 11.154598 11.088127 10.146094 11.415431 11.864272 29 O 9.021468 9.072681 8.173463 9.477464 9.856671 30 H 9.220571 9.153378 8.192989 9.597675 9.862377 31 H 11.573433 11.749581 10.948194 11.988972 12.654625 32 C 10.883732 11.341269 10.730601 11.529513 12.328503 33 H 10.754041 11.210778 10.660081 11.302404 12.238032 34 H 11.896203 12.297628 11.645060 12.481118 13.275673 35 H 10.915983 11.509705 10.952520 11.757946 12.481460 36 H 8.466132 9.080974 8.557359 9.358626 10.050323 37 H 7.653823 7.746932 6.974424 7.949675 8.684235 38 H 6.123703 6.810208 6.392186 7.094137 7.792409 39 H 4.030915 4.917478 4.753596 5.197390 5.899091 40 H 2.783008 2.606519 2.121894 2.738086 3.651610 41 C 3.971358 4.922728 5.287175 4.741931 5.870236 42 H 4.253336 4.952655 5.122146 4.710705 5.990516 43 H 4.584179 5.711436 6.028916 5.671814 6.631747 44 H 4.597877 5.456357 5.946198 5.099734 6.346169 45 H 3.594586 4.558917 5.421742 4.295626 5.098844 46 H 3.933882 5.276791 5.989070 5.316563 5.863248 47 H 2.803459 4.264073 4.989195 4.741640 4.520295 48 H 3.511016 4.649042 5.609539 4.821689 4.744920 49 H 2.169809 2.573564 3.649327 2.460351 2.703025 50 H 2.166521 2.803212 3.741685 3.310413 2.506959 11 12 13 14 15 11 C 0.000000 12 H 1.095356 0.000000 13 H 1.095380 1.764999 0.000000 14 H 1.097404 1.774937 1.774472 0.000000 15 C 3.108141 3.547710 2.762191 4.074376 0.000000 16 C 3.921741 4.111714 3.374055 4.947311 1.353950 17 C 5.013984 5.291955 4.243255 5.946189 2.506480 18 C 5.415043 5.953997 4.576080 6.185399 2.983434 19 H 6.397176 6.916414 5.493171 7.129663 4.061639 20 H 5.668713 6.281988 4.975604 6.433293 2.965024 21 H 4.819121 5.473748 3.912055 5.457650 2.944801 22 C 5.986127 6.076690 5.199656 6.943056 3.699761 23 C 7.251096 7.382537 6.377159 8.146745 5.008752 24 C 8.268820 8.267188 7.418781 9.182873 6.153043 25 C 9.638877 9.668369 8.745148 10.516615 7.516757 26 C 10.205371 10.331641 9.237324 11.001632 8.177348 27 C 9.832729 10.064269 8.800554 10.522387 8.024311 28 O 10.749239 11.040745 9.692493 11.373592 9.008521 29 O 8.557039 8.809119 7.507838 9.210513 6.946033 30 H 8.694739 9.021166 7.616035 9.250362 7.287896 31 H 11.290580 11.412509 10.322360 12.086050 9.221708 32 C 10.706037 10.639756 9.883025 11.639124 8.503778 33 H 10.727326 10.672093 9.965082 11.705466 8.317137 34 H 11.700914 11.659879 10.846297 12.610754 9.501227 35 H 10.653353 10.477345 9.869166 11.593805 8.643386 36 H 8.226774 8.086472 7.461261 9.184837 6.220189 37 H 7.548838 7.822467 6.619625 8.373327 5.266956 38 H 5.993713 5.889801 5.317154 7.003367 3.918938 39 H 4.127345 4.025259 3.717944 5.208326 2.102454 40 H 3.388088 4.090669 2.936493 4.163930 1.087659 41 C 4.869644 4.756404 5.047198 5.880277 3.012943 42 H 5.141632 5.187337 5.111639 6.172552 2.648385 43 H 5.210283 4.884553 5.350057 6.255038 3.589140 44 H 5.668584 5.568816 5.962642 6.611121 3.927113 45 H 4.766928 4.654295 5.484264 5.422147 4.467599 46 H 4.623813 4.136746 5.276359 5.403130 4.537316 47 H 2.907756 2.272537 3.827196 3.389568 4.465505 48 H 4.140949 3.817669 5.152238 4.414953 5.415828 49 H 3.461999 3.839512 4.316086 3.686570 4.209501 50 H 2.643705 2.922454 3.685751 2.458140 4.700456 16 17 18 19 20 16 C 0.000000 17 C 1.456167 0.000000 18 C 2.547631 1.509354 0.000000 19 H 3.480944 2.177918 1.090799 0.000000 20 H 2.841438 2.158291 1.097153 1.768555 0.000000 21 H 2.836201 2.156970 1.097402 1.766116 1.762122 22 C 2.421388 1.366574 2.533965 2.688925 3.253448 23 C 3.803809 2.518528 3.081827 2.678889 3.837761 24 C 4.864490 3.739891 4.437247 3.993173 5.162799 25 C 6.263545 5.044670 5.487668 4.819856 6.174999 26 C 7.014295 5.676957 5.805474 4.956275 6.521883 27 C 6.994051 5.608571 5.453791 4.523687 6.247413 28 O 8.054502 6.649630 6.307919 5.311644 7.051584 29 O 5.976640 4.642876 4.485358 3.660072 5.401164 30 H 6.447454 5.144993 4.773297 3.936934 5.685820 31 H 8.056711 6.716329 6.802849 5.911618 7.461187 32 C 7.204116 6.119987 6.718155 6.123759 7.301744 33 H 7.042383 6.021394 6.644966 6.114736 7.083728 34 H 8.220157 7.074369 7.545156 6.851523 8.119032 35 H 7.303846 6.363886 7.155807 6.676545 7.801386 36 H 4.874901 4.013414 5.003648 4.755981 5.700539 37 H 4.231617 2.797473 2.785476 2.040187 3.515438 38 H 2.565286 2.099110 3.497233 3.769129 4.136666 39 H 1.088966 2.160436 3.510021 4.330247 3.848892 40 H 2.095190 2.730050 2.607127 3.683448 2.430945 41 C 3.152447 4.377941 5.330790 6.265932 5.086739 42 H 2.611346 3.613942 4.484883 5.366041 4.166759 43 H 3.380811 4.550120 5.729614 6.593429 5.653501 44 H 4.185334 5.344575 6.195294 7.114978 5.811076 45 H 5.252483 6.643581 7.326328 8.380873 6.991757 46 H 4.958802 6.382427 7.365460 8.376477 7.260738 47 H 5.122577 6.534718 7.341882 8.379632 7.427697 48 H 6.275131 7.715523 8.391373 9.469293 8.271506 49 H 5.426827 6.715183 6.976851 8.061288 6.666271 50 H 5.819220 7.088535 7.397903 8.456895 7.324346 21 22 23 24 25 21 H 0.000000 22 C 3.252957 0.000000 23 C 3.838838 1.438493 0.000000 24 C 5.171072 2.453533 1.356615 0.000000 25 C 6.209886 3.842959 2.531899 1.461389 0.000000 26 C 6.412031 4.647751 3.229043 2.554334 1.360579 27 C 5.853511 4.825233 3.487051 3.298915 2.595575 28 O 6.623195 5.971804 4.650764 4.501733 3.660740 29 O 4.734046 4.008001 2.896966 3.100263 3.023247 30 H 4.832545 4.709975 3.731088 4.062158 3.967467 31 H 7.428275 5.678437 4.256637 3.485590 2.093615 32 C 7.526090 4.843001 3.721987 2.483532 1.518075 33 H 7.556496 4.801224 3.820380 2.754189 2.167824 34 H 8.333589 5.833541 4.615110 3.436211 2.179444 35 H 7.913979 5.016941 4.088474 2.743363 2.159187 36 H 5.728198 2.647361 2.095748 1.091412 2.154982 37 H 3.515803 2.176598 1.083272 2.102625 2.780724 38 H 4.134734 1.090704 2.145398 2.643724 4.103149 39 H 3.843688 2.577001 4.012405 4.830854 6.284230 40 H 2.358792 4.074090 5.207371 6.466819 7.736820 41 C 5.709455 4.981775 6.333394 7.109410 8.500479 42 H 4.999610 4.248625 5.528875 6.370208 7.717395 43 H 6.153167 4.876912 6.213192 6.810320 8.208611 44 H 6.605841 5.943718 7.242912 7.989722 9.340288 45 H 7.372177 7.486061 8.891799 9.762606 11.185140 46 H 7.453152 6.975970 8.398371 9.095726 10.540679 47 H 7.077867 7.279899 8.695072 9.503742 10.959168 48 H 8.158050 8.567440 9.999807 10.864438 12.321670 49 H 6.651328 7.847745 9.204051 10.288964 11.688633 50 H 6.880738 8.159101 9.503182 10.549416 11.955551 26 27 28 29 30 26 C 0.000000 27 C 1.469877 0.000000 28 O 2.358984 1.219676 0.000000 29 O 2.414265 1.361757 2.244595 0.000000 30 H 3.199931 1.862677 2.230665 0.975602 0.000000 31 H 1.085861 2.101564 2.490616 3.315418 3.956979 32 C 2.461417 3.900613 4.793096 4.508929 5.432229 33 H 3.196810 4.600990 5.504495 5.142331 6.081585 34 H 2.564237 4.010048 4.667403 4.891385 5.732177 35 H 3.190323 4.533765 5.474036 4.979360 5.908198 36 H 3.412712 4.269765 5.467998 4.039957 4.987217 37 H 3.039564 2.975228 4.014586 2.394665 3.111665 38 H 5.111291 5.476935 6.671925 4.719142 5.476558 39 H 7.188851 7.330253 8.459279 6.362180 6.924514 40 H 8.241706 7.937035 8.822566 6.845798 7.073146 41 C 9.499776 9.776840 10.888457 8.919099 9.491431 42 H 8.673913 8.950451 10.037765 8.148822 8.731219 43 H 9.298503 9.682299 10.840966 8.860363 9.497572 44 H 10.363123 10.694267 11.796889 9.889054 10.473290 45 H 12.112404 12.225463 13.291417 11.228317 11.666502 46 H 11.555372 11.760132 12.886987 10.769806 11.274175 47 H 11.800499 11.736403 12.788585 10.570101 10.901518 48 H 13.181077 13.138242 14.180520 11.997409 12.326343 49 H 12.382090 12.178252 13.116320 11.032450 11.257613 50 H 12.593411 12.281486 13.198697 11.042194 11.189560 31 32 33 34 35 31 H 0.000000 32 C 2.586994 0.000000 33 H 3.341205 1.097322 0.000000 34 H 2.214664 1.092998 1.778311 0.000000 35 H 3.378479 1.098206 1.760885 1.774358 0.000000 36 H 4.230109 2.601282 2.779533 3.661737 2.450819 37 H 4.040662 4.124985 4.250419 4.848216 4.695237 38 H 6.103340 4.853948 4.786051 5.913773 4.804255 39 H 8.215333 7.063974 6.891044 8.125571 7.012358 40 H 9.273981 8.832710 8.667869 9.772783 9.084125 41 C 10.453435 9.031967 8.579383 10.095806 9.009352 42 H 9.610665 8.287362 7.804036 9.326420 8.371471 43 H 10.235291 8.624903 8.194589 9.706237 8.482072 44 H 11.281603 9.782137 9.240313 10.832068 9.777309 45 H 13.108305 11.801729 11.392703 12.870972 11.744077 46 H 12.548822 11.067393 10.724975 12.157254 10.861347 47 H 12.858222 11.727965 11.591079 12.799514 11.510989 48 H 14.229161 13.052263 12.811400 14.130275 12.887724 49 H 13.429980 12.589927 12.329915 13.620839 12.632308 50 H 13.669974 12.932953 12.813091 13.960386 12.891402 36 37 38 39 40 36 H 0.000000 37 H 3.054957 0.000000 38 H 2.368432 3.103247 0.000000 39 H 4.597607 4.673008 2.239656 0.000000 40 H 6.705149 5.241294 4.539505 3.056332 0.000000 41 C 6.791880 6.908026 4.643762 2.798390 3.901197 42 H 6.165351 6.028167 4.070413 2.491653 3.417635 43 H 6.338130 6.932408 4.311706 2.682301 4.593891 44 H 7.657918 7.791139 5.614187 3.882643 4.693789 45 H 9.463561 9.376334 7.202802 5.058990 5.099507 46 H 8.639068 9.048054 6.470156 4.430273 5.428881 47 H 9.161791 9.245857 6.907582 4.795655 5.178955 48 H 10.541499 10.498476 8.244673 6.044481 5.997347 49 H 10.210193 9.466176 7.843323 5.641018 4.383001 50 H 10.450807 9.791557 8.112840 5.966096 4.898329 41 42 43 44 45 41 C 0.000000 42 H 1.091263 0.000000 43 H 1.099553 1.771128 0.000000 44 H 1.099007 1.776717 1.756708 0.000000 45 H 2.828995 3.720475 3.414937 2.524879 0.000000 46 H 2.634408 3.705904 2.621536 2.686971 1.747730 47 H 4.202810 5.031072 4.305551 4.646625 3.059673 48 H 4.680861 5.590411 4.990387 4.733965 2.419978 49 H 4.440764 4.960444 5.204905 4.565069 2.642068 50 H 5.417849 5.979093 5.955764 5.771046 3.827198 46 47 48 49 50 46 H 0.000000 47 H 2.429413 0.000000 48 H 2.579367 1.759209 0.000000 49 H 3.750619 3.062929 2.505007 0.000000 50 H 4.310164 2.540008 2.490129 1.760738 0.000000 Stoichiometry C20H28O2 Framework group C1[X(C20H28O2)] Deg. of freedom 144 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 -5.793790 -0.668853 -0.313255 2 6 0 -5.950706 0.693243 -0.984485 3 6 0 -5.233049 1.751305 -0.148535 4 6 0 -3.848323 1.336013 0.306144 5 6 0 -3.408458 0.053237 0.243584 6 6 0 -4.317332 -1.117391 -0.204556 7 6 0 -4.268599 -2.279809 0.816371 8 1 0 -3.300540 -2.790968 0.827537 9 1 0 -4.483538 -1.927736 1.832261 10 1 0 -5.024564 -3.030011 0.554428 11 6 0 -3.824454 -1.651132 -1.570881 12 1 0 -3.915353 -0.893943 -2.357142 13 1 0 -2.770380 -1.944817 -1.520526 14 1 0 -4.407875 -2.529525 -1.874757 15 6 0 -2.026836 -0.328608 0.592460 16 6 0 -0.900816 0.295618 0.173412 17 6 0 0.466162 -0.086548 0.498595 18 6 0 0.683801 -1.273654 1.404996 19 1 0 1.739788 -1.482783 1.581061 20 1 0 0.205560 -1.112904 2.379260 21 1 0 0.233214 -2.177271 0.975182 22 6 0 1.485309 0.648944 -0.037981 23 6 0 2.899493 0.455440 0.140637 24 6 0 3.828084 1.265091 -0.427332 25 6 0 5.278148 1.230440 -0.249087 26 6 0 6.107509 0.164487 -0.084526 27 6 0 5.902483 -1.287953 -0.178983 28 8 0 6.791828 -2.088631 0.056788 29 8 0 4.676162 -1.712384 -0.591753 30 1 0 4.758761 -2.683157 -0.642530 31 1 0 7.155242 0.374793 0.108139 32 6 0 5.907406 2.611950 -0.253208 33 1 0 5.487228 3.236691 0.545081 34 1 0 6.992449 2.570788 -0.128176 35 1 0 5.691454 3.124234 -1.200302 36 1 0 3.464800 2.119960 -1.000398 37 1 0 3.237172 -0.362585 0.765365 38 1 0 1.205720 1.484227 -0.681229 39 1 0 -1.001214 1.157002 -0.485210 40 1 0 -1.914451 -1.226991 1.195188 41 6 0 -3.053364 2.490239 0.872048 42 1 0 -2.189557 2.169501 1.456702 43 1 0 -2.693677 3.160301 0.077909 44 1 0 -3.700946 3.101657 1.515960 45 1 0 -5.836506 2.000334 0.740405 46 1 0 -5.150269 2.693985 -0.709591 47 1 0 -5.526198 0.667932 -1.996384 48 1 0 -7.011162 0.950253 -1.096387 49 1 0 -6.225453 -0.612583 0.696729 50 1 0 -6.359634 -1.440607 -0.851357 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6244798 0.0843844 0.0776840 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 386 symmetry adapted basis functions of A symmetry. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1680.4666065779 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 386 RedAO= T EigKep= 1.20D-03 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Initial guess from the checkpoint file: "/scratch/webmo-13362/379053/Gau-2543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000092 0.000004 -0.000005 Ang= 0.01 deg. 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) = -929.399487619 A.U. after 7 cycles NFock= 7 Conv=0.46D-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 ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000001100 0.000000976 0.000003763 2 6 -0.000000587 -0.000000069 0.000000004 3 6 0.000002871 -0.000000539 -0.000003768 4 6 -0.000015204 0.000001892 0.000005765 5 6 0.000008678 -0.000011018 0.000006716 6 6 -0.000003940 0.000006834 -0.000009490 7 6 -0.000003573 -0.000001411 0.000009066 8 1 -0.000003447 -0.000001259 -0.000002682 9 1 -0.000000078 0.000000129 -0.000000088 10 1 -0.000000398 0.000000349 -0.000000345 11 6 0.000001903 -0.000004099 -0.000002678 12 1 -0.000000812 0.000003535 -0.000001169 13 1 0.000002029 0.000001097 0.000000779 14 1 -0.000001203 0.000001477 0.000000492 15 6 0.000009200 0.000016606 0.000006960 16 6 -0.000000457 -0.000009723 -0.000003279 17 6 -0.000001724 -0.000001856 0.000001300 18 6 -0.000003125 0.000003438 0.000003697 19 1 -0.000001313 -0.000002216 -0.000001233 20 1 0.000002342 -0.000002530 -0.000000902 21 1 0.000002284 -0.000002558 -0.000000849 22 6 0.000001231 -0.000002202 -0.000010185 23 6 0.000005369 -0.000001321 0.000008962 24 6 -0.000003333 -0.000003003 -0.000009381 25 6 0.000011061 0.000001385 -0.000005542 26 6 -0.000002571 -0.000006078 0.000015712 27 6 0.000000099 0.000007111 -0.000022153 28 8 0.000003368 -0.000013062 0.000006599 29 8 0.000001185 0.000004689 0.000004051 30 1 0.000002457 -0.000002180 -0.000001236 31 1 -0.000000631 0.000002349 -0.000000872 32 6 -0.000000407 -0.000001729 -0.000006748 33 1 0.000001338 -0.000001374 -0.000000499 34 1 0.000000855 -0.000000814 -0.000001042 35 1 0.000001463 -0.000001785 -0.000000780 36 1 -0.000001111 0.000002084 0.000000747 37 1 -0.000000022 0.000002406 -0.000000031 38 1 0.000000177 0.000002364 0.000000982 39 1 0.000001253 0.000005986 -0.000001060 40 1 -0.000004200 0.000001294 0.000001842 41 6 -0.000002788 0.000004236 -0.000000538 42 1 -0.000000147 -0.000000928 -0.000001240 43 1 -0.000000531 -0.000002695 0.000000305 44 1 0.000001033 -0.000001211 0.000000783 45 1 -0.000001111 0.000001294 0.000004847 46 1 -0.000001173 0.000002999 0.000002142 47 1 0.000000005 -0.000002302 0.000000413 48 1 -0.000001900 0.000001569 0.000001058 49 1 -0.000001283 0.000002019 -0.000000842 50 1 -0.000002029 -0.000000153 0.000001648 ------------------------------------------------------------------- Cartesian Forces: Max 0.000022153 RMS 0.000004697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000014242 RMS 0.000002824 Search for a local minimum. Step number 19 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 DE= -9.40D-08 DEPred=-4.94D-08 R= 1.90D+00 Trust test= 1.90D+00 RLast= 4.03D-03 DXMaxT set to 2.02D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00152 0.00207 0.00263 0.00273 0.00293 Eigenvalues --- 0.00434 0.00667 0.00701 0.01072 0.01384 Eigenvalues --- 0.01533 0.01757 0.01891 0.01986 0.02374 Eigenvalues --- 0.02461 0.02615 0.02668 0.02713 0.02787 Eigenvalues --- 0.02794 0.02807 0.02824 0.02837 0.02852 Eigenvalues --- 0.02867 0.02959 0.03054 0.03331 0.03478 Eigenvalues --- 0.04299 0.04785 0.04855 0.05222 0.05232 Eigenvalues --- 0.05401 0.05463 0.05569 0.05819 0.05952 Eigenvalues --- 0.06469 0.06759 0.06853 0.06865 0.06926 Eigenvalues --- 0.07123 0.07207 0.07270 0.07828 0.07885 Eigenvalues --- 0.08388 0.09663 0.09971 0.12116 0.13961 Eigenvalues --- 0.15636 0.15774 0.15862 0.15963 0.15966 Eigenvalues --- 0.15987 0.15994 0.15997 0.16000 0.16000 Eigenvalues --- 0.16002 0.16002 0.16006 0.16008 0.16012 Eigenvalues --- 0.16029 0.16054 0.16088 0.16117 0.16194 Eigenvalues --- 0.16215 0.16417 0.16965 0.19030 0.21601 Eigenvalues --- 0.21844 0.21930 0.22307 0.22888 0.23077 Eigenvalues --- 0.23300 0.24576 0.24751 0.25082 0.25368 Eigenvalues --- 0.25900 0.27182 0.27863 0.28201 0.28606 Eigenvalues --- 0.29197 0.29503 0.29612 0.29748 0.30413 Eigenvalues --- 0.30919 0.31362 0.31803 0.31816 0.31934 Eigenvalues --- 0.32000 0.32037 0.32101 0.32107 0.32123 Eigenvalues --- 0.32127 0.32149 0.32194 0.32222 0.32244 Eigenvalues --- 0.32261 0.32278 0.32310 0.32379 0.32452 Eigenvalues --- 0.32619 0.33048 0.33147 0.33302 0.33631 Eigenvalues --- 0.33971 0.34524 0.34625 0.36005 0.41452 Eigenvalues --- 0.42427 0.51693 0.53111 0.53472 0.53698 Eigenvalues --- 0.55027 0.55618 0.55830 0.56689 0.57878 Eigenvalues --- 0.58808 0.61863 0.94455 1.01592 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-5.28700802D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.15221 0.00934 -0.29718 0.13537 0.00026 Iteration 1 RMS(Cart)= 0.00028521 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88484 0.00000 0.00000 0.00000 0.00000 2.88484 R2 2.92323 0.00000 0.00000 0.00001 0.00001 2.92324 R3 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 R4 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 R5 2.88661 0.00000 0.00000 0.00000 0.00000 2.88660 R6 2.07422 0.00000 0.00000 -0.00001 -0.00001 2.07421 R7 2.07280 0.00000 0.00000 0.00000 0.00000 2.07280 R8 2.86383 0.00000 -0.00001 -0.00001 -0.00001 2.86382 R9 2.08418 0.00000 0.00000 0.00000 0.00000 2.08418 R10 2.07894 0.00000 0.00000 0.00000 0.00000 2.07894 R11 2.56537 0.00000 0.00001 -0.00001 0.00000 2.56537 R12 2.85620 0.00000 0.00000 0.00000 0.00000 2.85620 R13 2.92587 0.00001 0.00000 0.00002 0.00002 2.92590 R14 2.78784 0.00001 0.00001 0.00001 0.00002 2.78787 R15 2.92504 0.00000 -0.00002 0.00002 -0.00001 2.92503 R16 2.92429 0.00000 -0.00001 -0.00001 -0.00002 2.92427 R17 2.06884 0.00000 0.00000 0.00000 0.00000 2.06884 R18 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R19 2.07259 0.00000 0.00000 0.00000 0.00000 2.07259 R20 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 R21 2.06997 0.00000 0.00001 0.00000 0.00000 2.06997 R22 2.07379 0.00000 0.00000 0.00000 0.00000 2.07380 R23 2.55860 -0.00001 0.00000 -0.00001 -0.00001 2.55858 R24 2.05538 0.00000 0.00001 -0.00001 0.00000 2.05538 R25 2.75176 0.00000 -0.00002 0.00001 -0.00002 2.75174 R26 2.05785 0.00000 -0.00001 0.00000 -0.00001 2.05784 R27 2.85227 0.00000 -0.00001 0.00000 0.00000 2.85226 R28 2.58245 0.00000 0.00001 -0.00001 0.00000 2.58245 R29 2.06131 0.00000 0.00000 -0.00001 -0.00001 2.06131 R30 2.07332 0.00000 0.00000 0.00001 0.00001 2.07333 R31 2.07379 0.00000 0.00000 0.00000 -0.00001 2.07378 R32 2.71836 0.00000 -0.00001 0.00001 -0.00001 2.71835 R33 2.06113 0.00000 0.00000 0.00000 0.00000 2.06113 R34 2.56363 -0.00001 0.00000 -0.00001 -0.00001 2.56362 R35 2.04709 0.00000 0.00000 0.00000 0.00000 2.04709 R36 2.76163 0.00000 -0.00001 0.00001 0.00000 2.76162 R37 2.06247 0.00000 0.00000 0.00000 0.00000 2.06247 R38 2.57112 -0.00001 0.00000 -0.00002 -0.00002 2.57111 R39 2.86875 0.00000 0.00000 -0.00002 -0.00002 2.86873 R40 2.77767 0.00000 -0.00001 0.00001 0.00001 2.77767 R41 2.05198 0.00000 0.00000 0.00000 0.00001 2.05199 R42 2.30485 -0.00001 0.00000 -0.00001 -0.00001 2.30484 R43 2.57335 0.00000 0.00001 -0.00001 0.00000 2.57335 R44 1.84362 0.00000 0.00001 -0.00001 0.00000 1.84362 R45 2.07364 0.00000 0.00001 0.00000 0.00001 2.07365 R46 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R47 2.07531 0.00000 0.00000 0.00000 0.00000 2.07530 R48 2.06219 0.00000 0.00000 0.00000 0.00001 2.06219 R49 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 R50 2.07682 0.00000 0.00000 0.00001 0.00001 2.07683 A1 1.96895 0.00000 0.00000 0.00003 0.00004 1.96899 A2 1.89419 0.00000 0.00000 0.00001 0.00001 1.89420 A3 1.93770 0.00000 0.00001 -0.00001 -0.00001 1.93769 A4 1.90173 0.00000 -0.00001 -0.00003 -0.00003 1.90169 A5 1.89921 0.00000 0.00001 0.00000 0.00001 1.89921 A6 1.85853 0.00000 -0.00001 -0.00001 -0.00001 1.85852 A7 1.90616 0.00000 -0.00001 0.00002 0.00001 1.90617 A8 1.92306 0.00000 -0.00001 0.00000 -0.00001 1.92305 A9 1.93189 0.00000 0.00001 -0.00001 0.00000 1.93189 A10 1.91642 0.00000 0.00000 -0.00001 -0.00001 1.91641 A11 1.92597 0.00000 0.00001 0.00000 0.00001 1.92597 A12 1.86007 0.00000 0.00000 -0.00001 -0.00001 1.86007 A13 1.98631 0.00000 0.00000 0.00000 -0.00001 1.98630 A14 1.91817 0.00000 0.00001 0.00001 0.00002 1.91819 A15 1.92814 0.00000 0.00000 -0.00001 -0.00001 1.92813 A16 1.89653 0.00000 0.00002 0.00001 0.00003 1.89655 A17 1.89555 0.00000 -0.00002 0.00000 -0.00002 1.89552 A18 1.83252 0.00000 0.00000 0.00000 -0.00001 1.83251 A19 2.14263 0.00001 0.00001 0.00002 0.00002 2.14266 A20 1.96454 0.00000 -0.00001 0.00001 -0.00001 1.96453 A21 2.17540 -0.00001 0.00001 -0.00003 -0.00002 2.17538 A22 2.13835 0.00000 -0.00001 0.00001 0.00000 2.13834 A23 2.13783 0.00000 0.00004 -0.00001 0.00003 2.13786 A24 2.00700 0.00000 -0.00003 0.00000 -0.00003 2.00698 A25 1.94055 0.00000 0.00000 -0.00001 -0.00001 1.94054 A26 1.86936 0.00000 -0.00001 -0.00003 -0.00005 1.86932 A27 1.91981 0.00001 0.00003 0.00000 0.00003 1.91984 A28 1.93736 0.00001 0.00000 0.00003 0.00004 1.93739 A29 1.90643 0.00000 -0.00001 0.00000 0.00000 1.90643 A30 1.88948 0.00000 -0.00002 0.00001 -0.00001 1.88947 A31 1.96623 0.00000 0.00002 0.00001 0.00003 1.96626 A32 1.94314 0.00000 -0.00002 0.00002 0.00000 1.94314 A33 1.91182 0.00000 0.00000 0.00000 0.00000 1.91182 A34 1.89001 0.00000 0.00000 0.00000 0.00000 1.89000 A35 1.86769 0.00000 0.00000 -0.00002 -0.00002 1.86766 A36 1.88158 0.00000 0.00000 -0.00001 -0.00001 1.88157 A37 1.94865 0.00000 0.00000 0.00002 0.00002 1.94867 A38 1.93733 0.00000 -0.00003 -0.00001 -0.00003 1.93730 A39 1.92969 0.00000 0.00001 0.00000 0.00001 1.92970 A40 1.87359 0.00000 -0.00001 -0.00001 -0.00002 1.87358 A41 1.88644 0.00000 0.00002 -0.00001 0.00001 1.88645 A42 1.88569 0.00000 0.00001 0.00000 0.00001 1.88570 A43 2.19733 0.00001 0.00008 0.00001 0.00009 2.19742 A44 2.02818 -0.00001 -0.00003 -0.00002 -0.00005 2.02814 A45 2.05600 -0.00001 -0.00005 0.00000 -0.00004 2.05596 A46 2.20260 -0.00001 -0.00002 -0.00002 -0.00003 2.20257 A47 2.06599 0.00001 0.00003 0.00003 0.00006 2.06605 A48 2.01442 0.00000 -0.00001 -0.00001 -0.00002 2.01439 A49 2.06676 0.00000 0.00001 -0.00001 0.00000 2.06676 A50 2.06140 0.00000 0.00000 -0.00001 -0.00001 2.06139 A51 2.15502 0.00000 -0.00001 0.00002 0.00001 2.15503 A52 1.96851 0.00000 0.00000 0.00002 0.00001 1.96852 A53 1.93390 0.00000 -0.00004 0.00000 -0.00003 1.93386 A54 1.93179 0.00000 0.00003 0.00000 0.00003 1.93182 A55 1.88256 0.00000 0.00000 0.00000 0.00000 1.88256 A56 1.87847 0.00000 0.00000 0.00000 0.00000 1.87847 A57 1.86446 0.00000 0.00001 -0.00002 -0.00001 1.86445 A58 2.22940 0.00001 0.00001 0.00004 0.00006 2.22946 A59 2.04043 0.00000 -0.00001 -0.00001 -0.00002 2.04041 A60 2.01336 -0.00001 0.00000 -0.00003 -0.00004 2.01332 A61 2.14201 0.00000 -0.00001 -0.00001 -0.00001 2.14200 A62 2.07104 0.00000 0.00001 0.00002 0.00002 2.07107 A63 2.07004 0.00000 0.00000 -0.00001 -0.00001 2.07003 A64 2.23188 0.00000 0.00003 -0.00002 0.00001 2.23189 A65 2.04818 0.00000 -0.00001 0.00001 0.00000 2.04818 A66 1.99642 0.00000 -0.00001 0.00000 -0.00001 1.99641 A67 2.26291 0.00000 0.00000 -0.00003 -0.00003 2.26289 A68 1.97076 0.00000 0.00001 0.00001 0.00001 1.97078 A69 2.04951 0.00000 -0.00001 0.00002 0.00001 2.04952 A70 2.32042 0.00000 0.00004 -0.00003 0.00001 2.32043 A71 2.04641 0.00000 -0.00002 0.00003 0.00001 2.04642 A72 1.91492 0.00000 -0.00002 0.00000 -0.00001 1.91490 A73 2.13477 0.00000 0.00000 0.00000 0.00000 2.13477 A74 2.04101 0.00000 0.00002 -0.00004 -0.00002 2.04099 A75 2.10672 0.00000 -0.00003 0.00004 0.00001 2.10673 A76 1.82313 0.00000 0.00003 -0.00002 0.00001 1.82314 A77 1.93630 0.00000 -0.00003 0.00000 -0.00003 1.93627 A78 1.95725 0.00000 0.00001 0.00000 0.00001 1.95726 A79 1.92340 0.00000 0.00003 0.00000 0.00003 1.92343 A80 1.89478 0.00000 -0.00001 0.00000 -0.00001 1.89477 A81 1.86138 0.00000 -0.00002 0.00000 -0.00002 1.86136 A82 1.88749 0.00000 0.00002 0.00000 0.00002 1.88752 A83 1.97412 0.00000 -0.00002 0.00000 -0.00001 1.97411 A84 1.94659 0.00000 0.00004 -0.00001 0.00003 1.94661 A85 1.91166 0.00000 0.00000 0.00001 0.00000 1.91166 A86 1.88296 0.00000 0.00000 0.00001 0.00001 1.88297 A87 1.89235 0.00000 -0.00001 -0.00001 -0.00001 1.89233 A88 1.85135 0.00000 -0.00001 -0.00001 -0.00002 1.85133 D1 -1.07560 0.00000 -0.00002 0.00006 0.00005 -1.07555 D2 1.03080 0.00000 -0.00003 0.00006 0.00004 1.03084 D3 3.08376 0.00000 -0.00002 0.00005 0.00002 3.08378 D4 1.03358 0.00000 -0.00003 0.00006 0.00003 1.03361 D5 3.13998 0.00000 -0.00003 0.00005 0.00002 3.13999 D6 -1.09025 0.00000 -0.00003 0.00004 0.00001 -1.09025 D7 3.07050 0.00000 -0.00003 0.00005 0.00002 3.07052 D8 -1.10628 0.00000 -0.00004 0.00005 0.00001 -1.10628 D9 0.94667 0.00000 -0.00004 0.00003 0.00000 0.94667 D10 0.75299 0.00000 -0.00001 -0.00006 -0.00007 0.75293 D11 2.87236 0.00000 -0.00002 -0.00004 -0.00006 2.87230 D12 -1.36109 0.00000 -0.00003 -0.00005 -0.00008 -1.36116 D13 -1.35188 0.00000 0.00000 -0.00007 -0.00007 -1.35195 D14 0.76748 0.00000 -0.00001 -0.00006 -0.00007 0.76742 D15 2.81723 0.00000 -0.00002 -0.00006 -0.00008 2.81715 D16 2.91151 0.00000 0.00000 -0.00005 -0.00005 2.91146 D17 -1.25232 0.00000 0.00000 -0.00004 -0.00004 -1.25235 D18 0.79743 0.00000 -0.00001 -0.00004 -0.00006 0.79737 D19 0.79793 0.00000 0.00002 -0.00005 -0.00002 0.79791 D20 -1.33350 0.00000 0.00000 -0.00007 -0.00007 -1.33356 D21 2.93560 0.00000 -0.00001 -0.00006 -0.00007 2.93553 D22 -1.31252 0.00000 0.00004 -0.00006 -0.00002 -1.31254 D23 2.83924 0.00000 0.00002 -0.00008 -0.00006 2.83918 D24 0.82515 0.00000 0.00001 -0.00007 -0.00006 0.82509 D25 2.92534 0.00000 0.00003 -0.00004 -0.00001 2.92533 D26 0.79391 0.00000 0.00001 -0.00006 -0.00005 0.79386 D27 -1.22018 0.00000 0.00000 -0.00005 -0.00005 -1.22023 D28 -0.24724 0.00000 -0.00001 0.00001 0.00001 -0.24723 D29 2.93026 0.00000 -0.00001 0.00010 0.00009 2.93035 D30 1.89609 0.00000 0.00001 0.00003 0.00004 1.89613 D31 -1.20959 0.00000 0.00001 0.00011 0.00013 -1.20947 D32 -2.40273 0.00000 0.00001 0.00003 0.00004 -2.40269 D33 0.77477 0.00000 0.00000 0.00011 0.00012 0.77489 D34 -0.07760 0.00000 -0.00002 0.00000 -0.00002 -0.07762 D35 3.05960 0.00000 -0.00002 0.00003 0.00001 3.05961 D36 3.02369 0.00000 -0.00002 -0.00009 -0.00011 3.02358 D37 -0.12230 0.00000 -0.00001 -0.00007 -0.00008 -0.12238 D38 2.85188 0.00000 0.00004 0.00001 0.00005 2.85192 D39 -1.30507 0.00000 0.00006 0.00002 0.00008 -1.30500 D40 0.73897 0.00000 0.00006 0.00001 0.00007 0.73904 D41 -0.25302 0.00000 0.00004 0.00009 0.00013 -0.25288 D42 1.87322 0.00000 0.00005 0.00011 0.00016 1.87338 D43 -2.36592 0.00000 0.00006 0.00010 0.00016 -2.36577 D44 -0.17457 0.00000 0.00003 0.00002 0.00006 -0.17452 D45 -2.25370 0.00000 0.00005 0.00005 0.00010 -2.25360 D46 1.94733 0.00000 0.00007 0.00002 0.00008 1.94741 D47 2.97111 0.00000 0.00003 0.00000 0.00003 2.97113 D48 0.89198 0.00000 0.00004 0.00003 0.00007 0.89205 D49 -1.19018 0.00000 0.00006 -0.00001 0.00005 -1.19012 D50 -0.81859 0.00000 0.00012 0.00001 0.00013 -0.81845 D51 2.38675 0.00000 0.00011 0.00003 0.00015 2.38689 D52 2.31892 0.00000 0.00013 0.00003 0.00016 2.31908 D53 -0.75893 0.00000 0.00012 0.00006 0.00018 -0.75875 D54 2.95545 0.00000 -0.00017 -0.00002 -0.00019 2.95526 D55 -1.20058 0.00000 -0.00017 0.00000 -0.00017 -1.20075 D56 0.87884 0.00000 -0.00018 0.00000 -0.00018 0.87866 D57 -1.20636 0.00000 -0.00018 -0.00003 -0.00021 -1.20657 D58 0.92080 0.00000 -0.00018 -0.00001 -0.00019 0.92061 D59 3.00021 0.00000 -0.00019 -0.00001 -0.00020 3.00001 D60 0.88593 0.00000 -0.00019 0.00000 -0.00020 0.88573 D61 3.01309 0.00000 -0.00019 0.00002 -0.00018 3.01291 D62 -1.19069 0.00000 -0.00020 0.00001 -0.00019 -1.19087 D63 1.02117 0.00000 0.00012 -0.00012 0.00000 1.02117 D64 3.11098 0.00000 0.00009 -0.00012 -0.00003 3.11096 D65 -1.07973 0.00000 0.00009 -0.00012 -0.00003 -1.07976 D66 -1.11324 0.00000 0.00010 -0.00010 0.00000 -1.11324 D67 0.97658 0.00000 0.00007 -0.00010 -0.00003 0.97654 D68 3.06905 0.00000 0.00007 -0.00011 -0.00003 3.06902 D69 3.05837 0.00000 0.00011 -0.00015 -0.00004 3.05834 D70 -1.13500 0.00000 0.00008 -0.00015 -0.00007 -1.13507 D71 0.95748 0.00000 0.00008 -0.00015 -0.00007 0.95740 D72 -3.12577 0.00000 0.00000 0.00002 0.00001 -3.12575 D73 -0.00536 0.00000 -0.00004 0.00000 -0.00005 -0.00541 D74 -0.04883 0.00000 0.00000 0.00000 0.00000 -0.04883 D75 3.07158 0.00000 -0.00003 -0.00003 -0.00006 3.07152 D76 -0.01869 0.00000 -0.00006 -0.00009 -0.00016 -0.01885 D77 3.11979 0.00000 -0.00001 -0.00007 -0.00008 3.11971 D78 -3.13965 0.00000 -0.00003 -0.00007 -0.00010 -3.13975 D79 -0.00116 0.00000 0.00003 -0.00005 -0.00002 -0.00118 D80 3.13382 0.00000 -0.00027 -0.00003 -0.00030 3.13353 D81 -1.03694 0.00000 -0.00029 -0.00002 -0.00031 -1.03725 D82 1.02817 0.00000 -0.00029 -0.00004 -0.00033 1.02785 D83 -0.00448 0.00000 -0.00033 -0.00005 -0.00038 -0.00486 D84 2.10794 0.00000 -0.00036 -0.00004 -0.00040 2.10754 D85 -2.11013 0.00000 -0.00035 -0.00006 -0.00041 -2.11054 D86 -3.13902 0.00000 0.00003 -0.00004 -0.00001 -3.13903 D87 0.00104 0.00000 -0.00003 0.00001 -0.00003 0.00101 D88 -0.00070 0.00000 0.00009 -0.00002 0.00007 -0.00063 D89 3.13935 0.00000 0.00003 0.00003 0.00005 3.13941 D90 -3.12275 0.00000 0.00002 0.00009 0.00011 -3.12264 D91 0.00403 0.00000 0.00001 0.00011 0.00012 0.00414 D92 0.02036 0.00000 0.00008 0.00005 0.00013 0.02049 D93 -3.13605 0.00000 0.00007 0.00007 0.00014 -3.13591 D94 3.06113 0.00000 0.00006 -0.00004 0.00002 3.06115 D95 0.05150 0.00000 -0.00003 0.00000 -0.00003 0.05147 D96 -0.06565 0.00000 0.00007 -0.00005 0.00001 -0.06564 D97 -3.07529 0.00000 -0.00002 -0.00001 -0.00003 -3.07532 D98 0.62509 0.00000 -0.00008 0.00020 0.00012 0.62521 D99 -2.51501 0.00000 -0.00007 0.00023 0.00017 -2.51484 D100 -2.64517 0.00000 0.00001 0.00016 0.00017 -2.64501 D101 0.49792 0.00000 0.00002 0.00020 0.00021 0.49813 D102 0.14463 0.00000 -0.00014 -0.00006 -0.00020 0.14443 D103 -3.06148 0.00000 -0.00006 0.00004 -0.00003 -3.06150 D104 -2.99852 0.00000 -0.00015 -0.00010 -0.00025 -2.99877 D105 0.07856 0.00000 -0.00007 0.00000 -0.00008 0.07848 D106 1.02861 0.00000 0.00038 0.00013 0.00051 1.02912 D107 -3.13255 0.00000 0.00036 0.00013 0.00048 -3.13207 D108 -1.02889 0.00000 0.00041 0.00013 0.00054 -1.02835 D109 -2.11168 0.00000 0.00039 0.00016 0.00055 -2.11113 D110 0.01034 0.00000 0.00036 0.00016 0.00052 0.01086 D111 2.11401 0.00000 0.00042 0.00017 0.00058 2.11459 D112 -3.09576 0.00000 0.00009 0.00026 0.00035 -3.09541 D113 0.08559 0.00001 0.00008 0.00030 0.00038 0.08598 D114 0.10676 0.00000 0.00001 0.00017 0.00018 0.10694 D115 -2.99507 0.00000 0.00000 0.00021 0.00021 -2.99486 D116 3.08108 0.00000 0.00003 0.00001 0.00005 3.08113 D117 -0.02143 0.00000 0.00002 0.00006 0.00008 -0.02135 Item Value Threshold Converged? Maximum Force 0.000014 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.001846 0.001800 NO RMS Displacement 0.000285 0.001200 YES Predicted change in Energy=-1.397181D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079418 -0.179873 0.049142 2 6 0 0.206963 -0.435379 1.526702 3 6 0 1.717536 -0.433741 1.753632 4 6 0 2.436593 0.715684 1.076564 5 6 0 1.855097 1.485577 0.121560 6 6 0 0.439005 1.195441 -0.433234 7 6 0 0.445450 1.162281 -1.980725 8 1 0 0.618684 2.148658 -2.422986 9 1 0 1.210240 0.475207 -2.361799 10 1 0 -0.529079 0.814352 -2.344236 11 6 0 -0.526655 2.314966 0.023701 12 1 0 -0.638336 2.332558 1.113206 13 1 0 -0.158653 3.300085 -0.282854 14 1 0 -1.520679 2.170792 -0.418371 15 6 0 2.523383 2.664578 -0.461352 16 6 0 3.158860 3.639796 0.230230 17 6 0 3.804410 4.815341 -0.337007 18 6 0 3.802987 4.982000 -1.837128 19 1 0 4.302990 5.895685 -2.161183 20 1 0 4.301853 4.134620 -2.323787 21 1 0 2.776068 5.010341 -2.223028 22 6 0 4.377126 5.712144 0.520472 23 6 0 5.060683 6.933786 0.189418 24 6 0 5.612954 7.742754 1.128011 25 6 0 6.406737 8.951340 0.916150 26 6 0 6.287574 9.911839 -0.040090 27 6 0 5.275139 10.177564 -1.072038 28 8 0 5.387058 11.087796 -1.876116 29 8 0 4.166888 9.386272 -1.067277 30 1 0 3.604009 9.751166 -1.775669 31 1 0 7.040781 10.693843 -0.055908 32 6 0 7.517733 9.115487 1.937553 33 1 0 8.202086 8.258032 1.913838 34 1 0 8.097016 10.027654 1.773155 35 1 0 7.097907 9.155011 2.951573 36 1 0 5.566503 7.410433 2.166562 37 1 0 5.150045 7.213023 -0.853424 38 1 0 4.313712 5.486314 1.585656 39 1 0 3.187080 3.569548 1.316557 40 1 0 2.442835 2.777850 -1.540094 41 6 0 3.864958 0.864266 1.547881 42 1 0 4.473342 1.480085 0.883428 43 1 0 3.914095 1.303576 2.554661 44 1 0 4.331252 -0.127870 1.625721 45 1 0 2.152079 -1.381995 1.395339 46 1 0 1.944984 -0.404996 2.829609 47 1 0 -0.262540 0.341843 2.143364 48 1 0 -0.225632 -1.391579 1.845582 49 1 0 0.403534 -0.971307 -0.542432 50 1 0 -1.154988 -0.246368 -0.160785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526590 0.000000 3 C 2.489734 1.527524 0.000000 4 C 2.861456 2.549278 1.515468 0.000000 5 C 2.553687 2.894968 2.523166 1.357537 0.000000 6 C 1.546913 2.560228 3.011853 2.549512 1.548319 7 C 2.489423 3.861532 4.255691 3.675746 2.551710 8 H 3.467106 4.737805 5.031938 4.195838 2.905702 9 H 2.811581 4.117787 4.245034 3.658430 2.757492 10 H 2.630388 4.133732 4.837100 4.528445 3.494995 11 C 2.534737 3.218944 3.947714 3.528039 2.523926 12 H 2.785127 2.923522 3.689538 3.474308 2.813884 13 H 3.496657 4.166757 4.648529 3.906719 2.740653 14 H 2.796682 3.682415 4.689054 4.473497 3.486676 15 C 3.889227 4.350620 3.892959 2.484131 1.475275 16 C 5.010899 5.196305 4.581689 3.128639 2.520370 17 C 6.339195 6.632125 6.023178 4.547119 3.885541 18 C 6.728746 7.320842 6.824435 5.343976 4.455974 19 H 7.810471 8.394063 7.878578 6.387398 5.536438 20 H 6.590993 7.244258 6.646350 5.170175 4.357036 21 H 6.344674 7.093422 6.824394 5.426475 4.332348 22 C 7.402622 7.496319 6.809260 5.388834 4.937979 23 C 8.777498 8.924770 8.240380 6.807178 6.321659 24 C 9.815044 9.811501 9.078588 7.711785 7.367951 25 C 11.233921 11.265898 10.524721 9.144059 8.779887 26 C 11.932695 12.103453 11.451363 10.032260 9.522335 27 C 11.713446 12.044684 11.542996 10.109451 9.416581 28 O 12.670808 13.084193 12.624829 11.180531 10.424398 29 O 10.525619 10.902961 10.506642 9.097751 8.317373 30 H 10.748167 11.234378 10.942900 9.546623 8.658991 31 H 12.997922 13.155428 12.467337 11.047384 10.569530 32 C 12.152635 12.034750 11.174251 9.854744 9.673614 33 H 11.969070 11.817244 10.845367 9.530423 9.453183 34 H 13.191660 13.106820 12.253119 10.919634 10.707773 35 H 12.127579 11.894997 11.060182 9.821698 9.711655 36 H 9.693949 9.523175 8.747350 7.470215 7.284263 37 H 9.100375 9.412603 8.777919 7.300896 6.679140 38 H 7.332540 7.206615 6.466483 5.151860 4.918766 39 H 5.131716 4.996469 4.286831 2.960637 2.746840 40 H 4.199471 4.972846 4.657146 3.331586 2.185520 41 C 4.346786 3.882069 2.517654 1.511438 2.541645 42 H 4.917227 4.720677 3.466188 2.184023 2.726845 43 H 4.942307 4.221788 2.912867 2.171037 3.192582 44 H 4.684262 4.136922 2.634659 2.145435 3.316181 45 H 2.870003 2.167213 1.102899 2.140753 3.151774 46 H 3.446720 2.172374 1.100129 2.137936 3.303918 47 H 2.165984 1.097624 2.161971 2.926284 3.143280 48 H 2.171820 1.096878 2.168366 3.481291 3.947115 49 H 1.099804 2.146432 2.699535 3.098453 2.929880 50 H 1.097880 2.176751 3.457093 3.918677 3.484245 6 7 8 9 10 6 C 0.000000 7 C 1.547859 0.000000 8 H 2.213599 1.094781 0.000000 9 H 2.198386 1.096445 1.775983 0.000000 10 H 2.175854 1.096769 1.761798 1.772162 0.000000 11 C 1.547458 2.508265 2.706610 3.477374 2.803386 12 H 2.201176 3.480883 3.757469 4.352315 3.777670 13 H 2.193021 2.796053 2.551510 3.765079 3.250443 14 H 2.189040 2.706235 2.931868 3.756307 2.555808 15 C 2.550252 2.980469 2.782456 3.182670 4.035606 16 C 3.716539 4.288239 3.964283 4.531044 5.311488 17 C 4.943570 5.227740 4.648802 5.446674 6.230249 18 C 5.255979 5.087625 4.302423 5.225782 6.032681 19 H 6.325226 6.108870 5.261451 6.243951 7.014439 20 H 5.209084 4.881018 4.185644 4.790701 5.861954 21 H 4.818577 4.505337 3.589362 4.799845 5.342754 22 C 6.067863 6.512705 5.957203 6.764774 7.501051 23 C 7.394336 7.701959 7.032316 7.940268 8.666736 24 C 8.489673 8.925803 8.297362 9.185853 9.888570 25 C 9.878696 10.227330 9.535611 10.468685 11.177936 26 C 10.504090 10.698189 9.903610 10.964473 11.599143 27 C 10.221291 10.267762 9.379284 10.598236 11.089507 28 O 11.154543 11.088115 10.146165 11.415285 11.864378 29 O 9.021577 9.072901 8.173785 9.477586 9.857005 30 H 9.220618 9.153550 8.193248 9.597764 9.862673 31 H 11.573480 11.749637 10.948359 11.988863 12.654784 32 C 10.883756 11.341234 10.730699 11.529238 12.328574 33 H 10.754272 11.210830 10.660229 11.302183 12.238170 34 H 11.896271 12.297679 11.645241 12.480976 13.275818 35 H 10.915707 11.509408 10.952406 11.757361 12.481310 36 H 8.466186 9.081001 8.557520 9.358442 10.050458 37 H 7.653871 7.746967 6.974565 7.949554 8.684351 38 H 6.123794 6.810270 6.392369 7.094020 7.792554 39 H 4.031137 4.917676 4.753921 5.197417 5.899351 40 H 2.782892 2.606485 2.122005 2.738001 3.651608 41 C 3.971353 4.922693 5.287319 4.741782 5.870147 42 H 4.253292 4.952604 5.122280 4.710532 5.990428 43 H 4.584262 5.711496 6.029168 5.671738 6.631767 44 H 4.597829 5.456225 5.946240 5.099484 6.345956 45 H 3.594645 4.558917 5.421846 4.295620 5.098722 46 H 3.933893 5.276766 5.989154 5.316514 5.863145 47 H 2.803508 4.264092 4.989258 4.741663 4.520273 48 H 3.511042 4.648997 5.609529 4.821688 4.744764 49 H 2.169787 2.573449 3.649240 2.460341 2.702747 50 H 2.166531 2.803190 3.741606 3.310504 2.506860 11 12 13 14 15 11 C 0.000000 12 H 1.095355 0.000000 13 H 1.095382 1.764990 0.000000 14 H 1.097405 1.774943 1.774482 0.000000 15 C 3.108092 3.547666 2.762073 4.074324 0.000000 16 C 3.921842 4.111838 3.374100 4.947398 1.353945 17 C 5.013991 5.292005 4.243206 5.946161 2.506446 18 C 5.414938 5.953937 4.575937 6.185240 2.983385 19 H 6.396932 6.916227 5.492860 7.129331 4.061586 20 H 5.668892 6.282183 4.975738 6.433438 2.965239 21 H 4.818798 5.473494 3.911756 5.457277 2.944479 22 C 5.986207 6.076825 5.199678 6.943106 3.699730 23 C 7.251159 7.382649 6.377170 8.146770 5.008745 24 C 8.268929 8.267350 7.418847 9.182962 6.152999 25 C 9.638976 9.668514 8.745207 10.516688 7.516737 26 C 10.205403 10.331690 9.237319 11.001624 8.177370 27 C 9.832695 10.064223 8.800489 10.522301 8.024341 28 O 10.749133 11.040635 9.692360 11.373427 9.008485 29 O 8.557041 8.809062 7.507816 9.210465 6.946181 30 H 8.694663 9.021021 7.615941 9.250230 7.287997 31 H 11.290615 11.412570 10.322354 12.086040 9.221733 32 C 10.706171 10.639978 9.883117 11.639247 8.503676 33 H 10.727701 10.672643 9.965372 11.705804 8.317206 34 H 11.701019 11.660035 10.846355 12.610834 9.501226 35 H 10.653290 10.477353 9.869110 11.593786 8.642919 36 H 8.226920 8.086681 7.461368 9.184981 6.220101 37 H 7.548856 7.822527 6.619585 8.373287 5.267013 38 H 5.993855 5.890005 5.317233 7.003494 3.918891 39 H 4.127624 4.025581 3.718152 5.208598 2.102480 40 H 3.387858 4.090464 2.936174 4.163679 1.087659 41 C 4.869694 4.756520 5.047202 5.880327 3.012966 42 H 5.141607 5.187365 5.111555 6.172524 2.648357 43 H 5.210464 4.884796 5.350217 6.255218 3.589253 44 H 5.668613 5.568948 5.962616 6.611146 3.927089 45 H 4.767025 4.654451 5.484313 5.422268 4.467653 46 H 4.623885 4.136881 5.276395 5.403228 4.537318 47 H 2.907911 2.272751 3.827340 3.389758 4.465536 48 H 4.141056 3.817839 5.152324 4.415101 5.415851 49 H 3.461986 3.839551 4.316043 3.686566 4.209513 50 H 2.643723 2.922472 3.685772 2.458199 4.700464 16 17 18 19 20 16 C 0.000000 17 C 1.456159 0.000000 18 C 2.547623 1.509351 0.000000 19 H 3.480938 2.177922 1.090796 0.000000 20 H 2.841530 2.158270 1.097159 1.768557 0.000000 21 H 2.836089 2.156986 1.097399 1.766111 1.762118 22 C 2.421372 1.366576 2.533974 2.688951 3.253315 23 C 3.803810 2.518563 3.081908 2.679007 3.837624 24 C 4.864448 3.739901 4.437318 3.993302 5.162609 25 C 6.263521 5.044700 5.487779 4.820037 6.174830 26 C 7.014303 5.677020 5.805673 4.956521 6.521858 27 C 6.994065 5.608632 5.454033 4.523914 6.247506 28 O 8.054457 6.649612 6.308055 5.311731 7.051578 29 O 5.976758 4.643070 4.485835 3.660513 5.401564 30 H 6.447529 5.145122 4.773711 3.937249 5.686212 31 H 8.056721 6.716390 6.803029 5.911852 7.461126 32 C 7.204021 6.119939 6.718130 6.123833 7.301366 33 H 7.042497 6.021460 6.644863 6.114689 7.083207 34 H 8.220142 7.074423 7.545293 6.851774 8.118870 35 H 7.303382 6.363538 7.155569 6.676454 7.800748 36 H 4.874816 4.013394 5.003680 4.756081 5.700310 37 H 4.231675 2.797552 2.785624 2.040371 3.515390 38 H 2.565246 2.099101 3.497230 3.769151 4.136540 39 H 1.088961 2.160409 3.509998 4.330224 3.848913 40 H 2.095159 2.729959 2.607014 3.683317 2.431244 41 C 3.152514 4.378065 5.330840 6.266115 5.086836 42 H 2.611299 3.613981 4.484886 5.366209 4.166796 43 H 3.381018 4.550413 5.729830 6.593776 5.653709 44 H 4.185356 5.344642 6.195253 7.115101 5.811050 45 H 5.252568 6.643658 7.326307 8.380925 6.991886 46 H 4.958891 6.382541 7.365482 8.376561 7.260884 47 H 5.122749 6.534868 7.341927 8.379640 7.427940 48 H 6.275260 7.715620 8.391343 9.469256 8.271677 49 H 5.426887 6.715166 6.976703 8.061122 6.666379 50 H 5.819316 7.088552 7.397802 8.456709 7.324530 21 22 23 24 25 21 H 0.000000 22 C 3.253107 0.000000 23 C 3.839141 1.438491 0.000000 24 C 5.171408 2.453518 1.356609 0.000000 25 C 6.210287 3.842951 2.531902 1.461389 0.000000 26 C 6.412532 4.647739 3.229045 2.554310 1.360571 27 C 5.854086 4.825193 3.487027 3.298884 2.595580 28 O 6.623676 5.971702 4.650672 4.501679 3.660729 29 O 4.734862 4.008037 2.897040 3.100250 3.023256 30 H 4.833325 4.709954 3.731098 4.062134 3.967480 31 H 7.428753 5.678432 4.256641 3.485581 2.093615 32 C 7.526357 4.842961 3.721947 2.483533 1.518065 33 H 7.556641 4.801388 3.820427 2.754385 2.167795 34 H 8.333990 5.833559 4.615144 3.436210 2.179438 35 H 7.914106 5.016595 4.088229 2.743161 2.159199 36 H 5.728479 2.647341 2.095745 1.091414 2.154975 37 H 3.516161 2.176609 1.083272 2.102613 2.780722 38 H 4.134848 1.090705 2.145373 2.643670 4.103097 39 H 3.843628 2.576952 4.012347 4.830741 6.284123 40 H 2.358275 4.074003 5.207317 6.466739 7.736772 41 C 5.709235 4.981948 6.333581 7.109527 8.500617 42 H 4.999351 4.248684 5.528967 6.370208 7.717431 43 H 6.153172 4.877273 6.213558 6.810614 8.208914 44 H 6.605504 5.943858 7.243068 7.989819 9.340406 45 H 7.371832 7.486190 8.891931 9.762693 11.185239 46 H 7.452900 6.976162 8.398566 9.095893 10.540853 47 H 7.077669 7.280139 8.695305 9.503992 10.959414 48 H 8.157719 8.567625 9.999986 10.864623 12.321857 49 H 6.650822 7.847785 9.204083 10.288989 11.688663 50 H 6.880337 8.159183 9.503253 10.549507 11.955639 26 27 28 29 30 26 C 0.000000 27 C 1.469882 0.000000 28 O 2.358982 1.219668 0.000000 29 O 2.414258 1.361758 2.244598 0.000000 30 H 3.199933 1.862683 2.230681 0.975602 0.000000 31 H 1.085864 2.101560 2.490613 3.315398 3.956971 32 C 2.461410 3.900625 4.793104 4.508935 5.432250 33 H 3.196603 4.600770 5.504153 5.142256 6.081465 34 H 2.564245 4.010061 4.667435 4.891353 5.732164 35 H 3.190528 4.534043 5.474416 4.979509 5.908429 36 H 3.412666 4.269712 5.467947 4.039874 4.987143 37 H 3.039588 2.975222 4.014467 2.394858 3.111742 38 H 5.111209 5.476815 6.671772 4.719035 5.476417 39 H 7.188755 7.330160 8.459144 6.362151 6.924455 40 H 8.241713 7.937051 8.822504 6.845960 7.073256 41 C 9.499962 9.777019 10.888577 8.919350 9.491631 42 H 8.674030 8.950579 10.037832 8.149047 8.731398 43 H 9.298834 9.682615 10.841234 8.860718 9.497877 44 H 10.363295 10.694428 11.796981 9.889295 10.473475 45 H 12.112533 12.225582 13.291471 11.228514 11.666647 46 H 11.555533 11.760244 12.887047 10.769936 11.274243 47 H 11.800690 11.736529 12.788655 10.570230 10.901577 48 H 13.181232 13.138343 14.180555 11.997544 12.326409 49 H 12.382130 12.178273 13.116257 11.032577 11.257679 50 H 12.593469 12.281501 13.198636 11.042276 11.189574 31 32 33 34 35 31 H 0.000000 32 C 2.587002 0.000000 33 H 3.340914 1.097328 0.000000 34 H 2.214704 1.092997 1.778312 0.000000 35 H 3.378788 1.098204 1.760873 1.774371 0.000000 36 H 4.230088 2.601337 2.780034 3.661708 2.450508 37 H 4.040671 4.124908 4.250263 4.848268 4.695049 38 H 6.103277 4.853914 4.786395 5.913740 4.803833 39 H 8.215244 7.063826 6.891220 8.125459 7.011793 40 H 9.273988 8.832569 8.667815 9.772770 9.083664 41 C 10.453638 9.032013 8.579765 10.095976 9.008815 42 H 9.610797 8.287271 7.804219 9.326497 8.370786 43 H 10.235640 8.625136 8.195241 9.706549 8.481699 44 H 11.281795 9.782155 9.240656 10.832238 9.776715 45 H 13.108447 11.801753 11.393048 12.871096 11.743576 46 H 12.549007 11.067560 10.725578 12.157457 10.860996 47 H 12.858429 11.728250 11.591748 12.799772 11.510922 48 H 14.229330 13.052456 12.811951 14.130485 12.887514 49 H 13.430021 12.589900 12.330100 13.620894 12.631905 50 H 13.670034 12.933037 12.813419 13.960488 12.891197 36 37 38 39 40 36 H 0.000000 37 H 3.054951 0.000000 38 H 2.368370 3.103238 0.000000 39 H 4.597452 4.673003 2.239577 0.000000 40 H 6.705030 5.241303 4.539413 3.056328 0.000000 41 C 6.791931 6.908286 4.643934 2.798496 3.901260 42 H 6.165262 6.028362 4.070439 2.491571 3.417691 43 H 6.338357 6.932833 4.312071 2.682551 4.594030 44 H 7.657962 7.791360 5.614354 3.882733 4.693795 45 H 9.463608 9.376517 7.202954 5.059171 5.099570 46 H 8.639211 9.048279 6.470380 4.430477 5.428873 47 H 9.162055 9.246076 6.907872 4.795995 5.178904 48 H 10.541693 10.498653 8.244915 6.044771 5.997304 49 H 10.210214 9.466221 7.843412 5.641217 4.382951 50 H 10.450913 9.791614 8.112975 5.966348 4.898236 41 42 43 44 45 41 C 0.000000 42 H 1.091266 0.000000 43 H 1.099552 1.771138 0.000000 44 H 1.099010 1.776713 1.756698 0.000000 45 H 2.828943 3.720460 3.414824 2.524817 0.000000 46 H 2.634417 3.705907 2.621491 2.687084 1.747726 47 H 4.202828 5.031065 4.305622 4.646666 3.059663 48 H 4.680854 5.590398 4.990391 4.733972 2.419983 49 H 4.440743 4.960417 5.204913 4.565002 2.642164 50 H 5.417832 5.979057 5.955802 5.771002 3.827252 46 47 48 49 50 46 H 0.000000 47 H 2.429374 0.000000 48 H 2.579385 1.759201 0.000000 49 H 3.750658 3.062926 2.505012 0.000000 50 H 4.310156 2.539992 2.490124 1.760733 0.000000 Stoichiometry C20H28O2 Framework group C1[X(C20H28O2)] Deg. of freedom 144 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 -5.793794 -0.668938 -0.313160 2 6 0 -5.950802 0.693072 -0.984544 3 6 0 -5.233136 1.751273 -0.148784 4 6 0 -3.848384 1.336080 0.305882 5 6 0 -3.408462 0.053317 0.243487 6 6 0 -4.317321 -1.117428 -0.204418 7 6 0 -4.268611 -2.279659 0.816716 8 1 0 -3.300633 -2.790971 0.827870 9 1 0 -4.483381 -1.927371 1.832569 10 1 0 -5.024709 -3.029811 0.555014 11 6 0 -3.824434 -1.651425 -1.570631 12 1 0 -3.915343 -0.894410 -2.357057 13 1 0 -2.770342 -1.945037 -1.520191 14 1 0 -4.407808 -2.529914 -1.874326 15 6 0 -2.026807 -0.328459 0.592361 16 6 0 -0.900757 0.295736 0.173365 17 6 0 0.466172 -0.086505 0.498628 18 6 0 0.683688 -1.273499 1.405199 19 1 0 1.739650 -1.482889 1.581083 20 1 0 0.205699 -1.112404 2.379536 21 1 0 0.232752 -2.177083 0.975688 22 6 0 1.485382 0.648891 -0.037965 23 6 0 2.899560 0.455385 0.140672 24 6 0 3.828145 1.265063 -0.427254 25 6 0 5.278211 1.230424 -0.249021 26 6 0 6.107570 0.164452 -0.084646 27 6 0 5.902515 -1.287986 -0.179134 28 8 0 6.791785 -2.088687 0.056803 29 8 0 4.676262 -1.712361 -0.592165 30 1 0 4.758806 -2.683140 -0.642882 31 1 0 7.155312 0.374720 0.108028 32 6 0 5.907434 2.611939 -0.252846 33 1 0 5.487594 3.236305 0.545922 34 1 0 6.992532 2.570753 -0.128312 35 1 0 5.691022 3.124663 -1.199594 36 1 0 3.464859 2.119935 -1.000316 37 1 0 3.237252 -0.362659 0.765370 38 1 0 1.205844 1.484127 -0.681298 39 1 0 -1.001041 1.157095 -0.485300 40 1 0 -1.914426 -1.226845 1.195085 41 6 0 -3.053475 2.490386 0.871692 42 1 0 -2.189609 2.169719 1.456303 43 1 0 -2.693899 3.160476 0.077527 44 1 0 -3.701055 3.101770 1.515643 45 1 0 -5.836563 2.000457 0.740132 46 1 0 -5.150377 2.693860 -0.710002 47 1 0 -5.526349 0.667649 -1.996459 48 1 0 -7.011274 0.950023 -1.096431 49 1 0 -6.225421 -0.612577 0.696836 50 1 0 -6.359634 -1.440776 -0.851147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6244743 0.0843832 0.0776828 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 386 symmetry adapted basis functions of A symmetry. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1680.4602044593 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 386 RedAO= T EigKep= 1.20D-03 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Initial guess from the checkpoint file: "/scratch/webmo-13362/379053/Gau-2543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000027 0.000000 -0.000001 Ang= 0.00 deg. 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) = -929.399487643 A.U. after 6 cycles NFock= 6 Conv=0.54D-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 ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000269 -0.000002092 0.000003469 2 6 -0.000001492 0.000001654 -0.000001410 3 6 0.000000363 0.000001397 0.000000479 4 6 -0.000005768 -0.000000546 0.000000812 5 6 0.000005631 -0.000002009 -0.000000082 6 6 -0.000003297 0.000003500 -0.000001242 7 6 0.000000815 -0.000001244 0.000003116 8 1 -0.000000290 0.000001244 -0.000001026 9 1 -0.000001088 0.000000482 0.000000160 10 1 -0.000000695 0.000000567 0.000001262 11 6 0.000001891 -0.000000943 -0.000002308 12 1 -0.000001309 0.000000829 0.000000209 13 1 -0.000000928 0.000001346 0.000000558 14 1 -0.000000452 0.000001923 0.000001334 15 6 0.000002159 0.000001175 0.000002048 16 6 -0.000004171 -0.000007646 0.000000235 17 6 0.000004351 0.000006542 0.000001557 18 6 -0.000000593 -0.000000375 0.000002155 19 1 0.000000720 0.000000883 -0.000000234 20 1 0.000000832 -0.000000354 -0.000001421 21 1 0.000001275 -0.000000883 0.000000217 22 6 -0.000003276 -0.000004562 -0.000006654 23 6 0.000004873 -0.000000971 0.000002656 24 6 -0.000004590 -0.000003379 -0.000002473 25 6 0.000006878 0.000001828 -0.000007971 26 6 0.000002776 -0.000001491 0.000009310 27 6 -0.000005396 0.000001885 -0.000010960 28 8 0.000004199 -0.000007487 -0.000000193 29 8 0.000003272 0.000003139 0.000002530 30 1 0.000001877 -0.000001488 -0.000000951 31 1 -0.000000239 0.000000321 -0.000000578 32 6 0.000002652 -0.000005038 -0.000002809 33 1 0.000000391 0.000000493 -0.000000262 34 1 0.000001620 -0.000000576 -0.000000916 35 1 0.000000893 0.000000550 -0.000001084 36 1 0.000000175 0.000000611 -0.000000358 37 1 0.000000120 0.000000116 -0.000003421 38 1 0.000001369 0.000000957 0.000000683 39 1 0.000000486 0.000000872 0.000002075 40 1 -0.000003864 -0.000000780 0.000001590 41 6 0.000000249 0.000005484 -0.000001082 42 1 -0.000000803 -0.000001443 0.000001135 43 1 -0.000001732 -0.000000454 0.000000392 44 1 -0.000000737 -0.000000821 0.000000232 45 1 -0.000000773 0.000001637 0.000002506 46 1 -0.000001767 0.000001499 0.000001843 47 1 -0.000001597 0.000000846 0.000001604 48 1 -0.000001612 0.000001168 0.000000287 49 1 -0.000001691 0.000000492 0.000001377 50 1 -0.000001437 0.000001141 0.000001607 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010960 RMS 0.000002713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007385 RMS 0.000001668 Search for a local minimum. Step number 20 out of a maximum of 265 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 15 16 17 18 19 20 DE= -2.33D-08 DEPred=-1.40D-08 R= 1.67D+00 Trust test= 1.67D+00 RLast= 1.97D-03 DXMaxT set to 2.02D+00 ITU= 0 0 0 0 1 1 1 1 1 1 1 1 1 1 0 0 -1 1 1 0 Eigenvalues --- 0.00148 0.00214 0.00261 0.00270 0.00290 Eigenvalues --- 0.00441 0.00619 0.00716 0.00965 0.01153 Eigenvalues --- 0.01536 0.01759 0.01892 0.01986 0.02346 Eigenvalues --- 0.02427 0.02508 0.02665 0.02714 0.02781 Eigenvalues --- 0.02794 0.02807 0.02811 0.02832 0.02840 Eigenvalues --- 0.02870 0.02972 0.03103 0.03409 0.03445 Eigenvalues --- 0.04314 0.04787 0.04856 0.05216 0.05233 Eigenvalues --- 0.05425 0.05476 0.05572 0.05820 0.05976 Eigenvalues --- 0.06486 0.06754 0.06825 0.06874 0.06934 Eigenvalues --- 0.07146 0.07214 0.07271 0.07831 0.07888 Eigenvalues --- 0.08398 0.09662 0.10044 0.12142 0.14044 Eigenvalues --- 0.15465 0.15728 0.15897 0.15908 0.15974 Eigenvalues --- 0.15979 0.15995 0.15998 0.16000 0.16001 Eigenvalues --- 0.16001 0.16002 0.16005 0.16008 0.16017 Eigenvalues --- 0.16027 0.16054 0.16076 0.16140 0.16203 Eigenvalues --- 0.16423 0.16458 0.17224 0.19015 0.21639 Eigenvalues --- 0.21877 0.22077 0.22350 0.22909 0.23087 Eigenvalues --- 0.23365 0.24490 0.24748 0.25100 0.25393 Eigenvalues --- 0.25833 0.27125 0.27888 0.28257 0.28747 Eigenvalues --- 0.29277 0.29538 0.29617 0.30189 0.30395 Eigenvalues --- 0.30933 0.31515 0.31803 0.31835 0.31941 Eigenvalues --- 0.32001 0.32035 0.32101 0.32114 0.32124 Eigenvalues --- 0.32132 0.32142 0.32195 0.32221 0.32247 Eigenvalues --- 0.32264 0.32312 0.32329 0.32401 0.32493 Eigenvalues --- 0.32713 0.33050 0.33148 0.33303 0.33820 Eigenvalues --- 0.34029 0.34545 0.34771 0.36488 0.41419 Eigenvalues --- 0.42359 0.51661 0.53093 0.53589 0.54445 Eigenvalues --- 0.55105 0.55611 0.55839 0.56823 0.58380 Eigenvalues --- 0.59613 0.62671 0.95003 1.01006 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.79610989D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.33784 -0.23279 -0.16978 0.06345 0.00129 Iteration 1 RMS(Cart)= 0.00032214 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88484 0.00000 0.00000 -0.00001 -0.00001 2.88483 R2 2.92324 0.00000 0.00000 0.00001 0.00001 2.92325 R3 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 R4 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 R5 2.88660 0.00000 0.00000 0.00001 0.00001 2.88661 R6 2.07421 0.00000 0.00000 0.00000 0.00000 2.07421 R7 2.07280 0.00000 0.00000 0.00000 0.00000 2.07280 R8 2.86382 0.00000 -0.00001 0.00000 -0.00001 2.86381 R9 2.08418 0.00000 0.00000 0.00000 0.00000 2.08417 R10 2.07894 0.00000 0.00000 0.00000 0.00000 2.07895 R11 2.56537 -0.00001 0.00000 0.00000 0.00000 2.56537 R12 2.85620 0.00000 0.00000 0.00000 0.00000 2.85620 R13 2.92590 0.00000 0.00001 0.00000 0.00001 2.92591 R14 2.78787 0.00000 0.00001 -0.00001 0.00001 2.78787 R15 2.92503 0.00000 0.00000 -0.00001 -0.00001 2.92502 R16 2.92427 0.00000 -0.00001 0.00000 -0.00001 2.92426 R17 2.06884 0.00000 0.00000 0.00001 0.00000 2.06884 R18 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R19 2.07259 0.00000 0.00000 0.00000 0.00000 2.07259 R20 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 R21 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 R22 2.07380 0.00000 0.00000 0.00000 0.00000 2.07379 R23 2.55858 0.00000 -0.00001 0.00000 0.00000 2.55858 R24 2.05538 0.00000 0.00000 0.00000 0.00000 2.05538 R25 2.75174 0.00001 -0.00001 0.00001 0.00000 2.75174 R26 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R27 2.85226 0.00000 0.00000 0.00000 -0.00001 2.85225 R28 2.58245 -0.00001 0.00000 -0.00001 -0.00001 2.58245 R29 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R30 2.07333 0.00000 0.00001 0.00000 0.00000 2.07333 R31 2.07378 0.00000 0.00000 0.00000 -0.00001 2.07378 R32 2.71835 0.00000 0.00000 0.00000 0.00000 2.71835 R33 2.06113 0.00000 0.00000 0.00000 0.00000 2.06114 R34 2.56362 0.00000 0.00000 0.00000 -0.00001 2.56361 R35 2.04709 0.00000 0.00000 0.00001 0.00001 2.04709 R36 2.76162 0.00000 0.00000 0.00001 0.00000 2.76163 R37 2.06247 0.00000 0.00000 0.00000 0.00000 2.06248 R38 2.57111 -0.00001 0.00000 -0.00001 -0.00001 2.57109 R39 2.86873 0.00000 -0.00001 0.00000 -0.00001 2.86872 R40 2.77767 0.00000 0.00000 0.00001 0.00002 2.77769 R41 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 R42 2.30484 -0.00001 -0.00001 0.00000 -0.00001 2.30483 R43 2.57335 0.00000 0.00000 -0.00001 0.00000 2.57334 R44 1.84362 0.00000 0.00000 0.00000 0.00000 1.84362 R45 2.07365 0.00000 0.00000 0.00000 0.00000 2.07365 R46 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R47 2.07530 0.00000 0.00000 0.00000 0.00000 2.07530 R48 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R49 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 R50 2.07683 0.00000 0.00000 0.00000 0.00000 2.07683 A1 1.96899 0.00000 0.00001 0.00000 0.00000 1.96899 A2 1.89420 0.00000 0.00001 0.00000 0.00001 1.89421 A3 1.93769 0.00000 -0.00001 -0.00001 -0.00001 1.93768 A4 1.90169 0.00000 -0.00001 0.00001 0.00000 1.90169 A5 1.89921 0.00000 0.00000 0.00000 0.00000 1.89922 A6 1.85852 0.00000 0.00000 0.00000 0.00000 1.85852 A7 1.90617 0.00000 0.00000 0.00001 0.00001 1.90618 A8 1.92305 0.00000 0.00000 0.00000 -0.00001 1.92305 A9 1.93189 0.00000 0.00000 -0.00001 -0.00001 1.93188 A10 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A11 1.92597 0.00000 0.00000 0.00000 0.00000 1.92598 A12 1.86007 0.00000 0.00000 0.00000 0.00000 1.86006 A13 1.98630 0.00000 0.00000 0.00001 0.00001 1.98631 A14 1.91819 0.00000 0.00001 0.00001 0.00002 1.91820 A15 1.92813 0.00000 0.00000 -0.00001 -0.00001 1.92812 A16 1.89655 0.00000 0.00001 -0.00001 0.00000 1.89656 A17 1.89552 0.00000 -0.00001 0.00000 -0.00001 1.89551 A18 1.83251 0.00000 0.00000 0.00000 -0.00001 1.83251 A19 2.14266 0.00000 0.00001 0.00001 0.00002 2.14268 A20 1.96453 0.00000 0.00000 0.00000 0.00000 1.96453 A21 2.17538 0.00000 -0.00001 -0.00001 -0.00001 2.17537 A22 2.13834 0.00000 0.00000 0.00000 -0.00001 2.13834 A23 2.13786 0.00000 0.00002 0.00001 0.00003 2.13789 A24 2.00698 0.00000 -0.00002 -0.00001 -0.00003 2.00695 A25 1.94054 0.00000 -0.00001 0.00000 -0.00002 1.94053 A26 1.86932 0.00000 -0.00002 0.00001 -0.00001 1.86931 A27 1.91984 0.00000 0.00000 0.00001 0.00001 1.91985 A28 1.93739 0.00000 0.00002 -0.00002 0.00000 1.93740 A29 1.90643 0.00000 0.00000 0.00001 0.00000 1.90643 A30 1.88947 0.00000 0.00001 -0.00001 0.00000 1.88947 A31 1.96626 0.00000 0.00002 0.00001 0.00002 1.96628 A32 1.94314 0.00000 0.00000 0.00000 0.00000 1.94315 A33 1.91182 0.00000 0.00000 -0.00001 -0.00001 1.91182 A34 1.89000 0.00000 0.00000 0.00000 -0.00001 1.89000 A35 1.86766 0.00000 -0.00001 0.00000 -0.00001 1.86765 A36 1.88157 0.00000 -0.00001 0.00000 0.00000 1.88157 A37 1.94867 0.00000 0.00001 -0.00001 0.00000 1.94868 A38 1.93730 0.00000 -0.00002 0.00001 0.00000 1.93729 A39 1.92970 0.00000 0.00001 0.00001 0.00001 1.92971 A40 1.87358 0.00000 -0.00001 0.00000 -0.00001 1.87357 A41 1.88645 0.00000 0.00000 -0.00001 0.00000 1.88645 A42 1.88570 0.00000 0.00001 0.00000 0.00000 1.88570 A43 2.19742 0.00000 0.00005 0.00001 0.00006 2.19748 A44 2.02814 0.00000 -0.00003 -0.00001 -0.00004 2.02809 A45 2.05596 0.00000 -0.00002 0.00000 -0.00002 2.05594 A46 2.20257 0.00000 -0.00002 0.00000 -0.00001 2.20255 A47 2.06605 0.00000 0.00003 0.00001 0.00004 2.06608 A48 2.01439 0.00000 -0.00002 -0.00001 -0.00002 2.01437 A49 2.06676 0.00000 0.00001 0.00001 0.00002 2.06678 A50 2.06139 0.00000 0.00000 0.00001 0.00000 2.06139 A51 2.15503 -0.00001 0.00000 -0.00002 -0.00002 2.15501 A52 1.96852 0.00000 0.00000 -0.00001 -0.00001 1.96851 A53 1.93386 0.00000 -0.00001 0.00001 0.00000 1.93386 A54 1.93182 0.00000 0.00001 0.00000 0.00002 1.93184 A55 1.88256 0.00000 0.00000 0.00000 0.00000 1.88256 A56 1.87847 0.00000 0.00000 0.00000 0.00000 1.87847 A57 1.86445 0.00000 0.00000 0.00000 0.00000 1.86445 A58 2.22946 0.00000 0.00002 0.00000 0.00001 2.22947 A59 2.04041 0.00000 -0.00001 0.00001 0.00000 2.04041 A60 2.01332 0.00000 -0.00001 -0.00001 -0.00002 2.01330 A61 2.14200 0.00000 -0.00001 0.00001 0.00000 2.14200 A62 2.07107 0.00000 0.00001 0.00000 0.00001 2.07107 A63 2.07003 0.00000 0.00000 0.00000 0.00000 2.07002 A64 2.23189 0.00000 0.00002 -0.00002 0.00000 2.23189 A65 2.04818 0.00000 -0.00001 0.00001 0.00001 2.04819 A66 1.99641 0.00000 -0.00001 0.00001 0.00000 1.99641 A67 2.26289 0.00000 0.00000 -0.00003 -0.00003 2.26286 A68 1.97078 0.00000 0.00000 0.00001 0.00001 1.97079 A69 2.04952 0.00000 0.00000 0.00002 0.00002 2.04954 A70 2.32043 -0.00001 0.00002 -0.00003 -0.00001 2.32042 A71 2.04642 0.00000 0.00000 0.00002 0.00002 2.04643 A72 1.91490 0.00000 -0.00001 0.00002 0.00000 1.91491 A73 2.13477 0.00000 0.00000 0.00001 0.00001 2.13478 A74 2.04099 0.00000 -0.00001 -0.00001 -0.00002 2.04097 A75 2.10673 0.00000 0.00000 0.00001 0.00001 2.10674 A76 1.82314 0.00000 0.00000 0.00002 0.00002 1.82316 A77 1.93627 0.00000 -0.00001 0.00000 0.00000 1.93626 A78 1.95726 0.00000 0.00000 0.00000 0.00000 1.95726 A79 1.92343 0.00000 0.00001 0.00000 0.00001 1.92344 A80 1.89477 0.00000 0.00000 0.00000 0.00000 1.89477 A81 1.86136 0.00000 -0.00001 0.00000 -0.00001 1.86135 A82 1.88752 0.00000 0.00001 0.00000 0.00000 1.88752 A83 1.97411 0.00000 -0.00001 0.00000 0.00000 1.97411 A84 1.94661 0.00000 0.00002 0.00000 0.00002 1.94663 A85 1.91166 0.00000 0.00000 -0.00001 -0.00001 1.91165 A86 1.88297 0.00000 0.00001 0.00001 0.00002 1.88299 A87 1.89233 0.00000 -0.00001 0.00000 -0.00001 1.89232 A88 1.85133 0.00000 -0.00001 0.00000 -0.00001 1.85132 D1 -1.07555 0.00000 0.00000 0.00001 0.00001 -1.07554 D2 1.03084 0.00000 -0.00001 0.00002 0.00001 1.03085 D3 3.08378 0.00000 -0.00001 0.00001 0.00000 3.08378 D4 1.03361 0.00000 -0.00001 0.00002 0.00001 1.03362 D5 3.13999 0.00000 -0.00001 0.00003 0.00002 3.14002 D6 -1.09025 0.00000 -0.00001 0.00002 0.00001 -1.09024 D7 3.07052 0.00000 -0.00001 0.00002 0.00001 3.07053 D8 -1.10628 0.00000 -0.00001 0.00003 0.00002 -1.10626 D9 0.94667 0.00000 -0.00001 0.00002 0.00000 0.94667 D10 0.75293 0.00000 0.00001 0.00003 0.00004 0.75297 D11 2.87230 0.00000 0.00002 0.00001 0.00003 2.87233 D12 -1.36116 0.00000 0.00002 0.00002 0.00004 -1.36112 D13 -1.35195 0.00000 0.00000 0.00003 0.00003 -1.35192 D14 0.76742 0.00000 0.00001 0.00001 0.00002 0.76744 D15 2.81715 0.00000 0.00001 0.00002 0.00003 2.81717 D16 2.91146 0.00000 0.00001 0.00002 0.00003 2.91149 D17 -1.25235 0.00000 0.00002 0.00000 0.00002 -1.25233 D18 0.79737 0.00000 0.00002 0.00001 0.00003 0.79740 D19 0.79791 0.00000 -0.00003 -0.00006 -0.00009 0.79782 D20 -1.33356 0.00000 -0.00005 -0.00006 -0.00011 -1.33367 D21 2.93553 0.00000 -0.00005 -0.00006 -0.00011 2.93543 D22 -1.31254 0.00000 -0.00003 -0.00006 -0.00009 -1.31262 D23 2.83918 0.00000 -0.00005 -0.00007 -0.00011 2.83907 D24 0.82509 0.00000 -0.00005 -0.00006 -0.00011 0.82498 D25 2.92533 0.00000 -0.00003 -0.00006 -0.00009 2.92524 D26 0.79386 0.00000 -0.00005 -0.00006 -0.00011 0.79375 D27 -1.22023 0.00000 -0.00005 -0.00006 -0.00011 -1.22034 D28 -0.24723 0.00000 0.00005 0.00006 0.00011 -0.24712 D29 2.93035 0.00000 0.00005 0.00004 0.00009 2.93043 D30 1.89613 0.00000 0.00007 0.00007 0.00014 1.89628 D31 -1.20947 0.00000 0.00007 0.00005 0.00011 -1.20935 D32 -2.40269 0.00000 0.00006 0.00007 0.00013 -2.40256 D33 0.77489 0.00000 0.00006 0.00004 0.00010 0.77500 D34 -0.07762 0.00000 -0.00004 -0.00002 -0.00005 -0.07767 D35 3.05961 0.00000 -0.00005 -0.00004 -0.00009 3.05952 D36 3.02358 0.00000 -0.00004 0.00001 -0.00002 3.02355 D37 -0.12238 0.00000 -0.00005 -0.00001 -0.00006 -0.12244 D38 2.85192 0.00000 0.00005 0.00000 0.00005 2.85197 D39 -1.30500 0.00000 0.00007 0.00001 0.00008 -1.30492 D40 0.73904 0.00000 0.00006 0.00001 0.00007 0.73911 D41 -0.25288 0.00000 0.00005 -0.00003 0.00002 -0.25287 D42 1.87338 0.00000 0.00007 -0.00002 0.00005 1.87343 D43 -2.36577 0.00000 0.00006 -0.00002 0.00004 -2.36573 D44 -0.17452 0.00000 0.00001 -0.00003 -0.00002 -0.17454 D45 -2.25360 0.00000 0.00002 -0.00003 0.00000 -2.25361 D46 1.94741 0.00000 0.00000 -0.00001 -0.00001 1.94740 D47 2.97113 0.00000 0.00002 -0.00001 0.00002 2.97115 D48 0.89205 0.00000 0.00004 -0.00001 0.00003 0.89208 D49 -1.19012 0.00000 0.00002 0.00001 0.00003 -1.19010 D50 -0.81845 0.00000 0.00013 0.00012 0.00025 -0.81820 D51 2.38689 0.00000 0.00014 0.00014 0.00027 2.38717 D52 2.31908 0.00000 0.00011 0.00010 0.00021 2.31930 D53 -0.75875 0.00000 0.00012 0.00011 0.00024 -0.75852 D54 2.95526 0.00000 -0.00006 -0.00004 -0.00010 2.95516 D55 -1.20075 0.00000 -0.00005 -0.00004 -0.00009 -1.20084 D56 0.87866 0.00000 -0.00005 -0.00004 -0.00010 0.87856 D57 -1.20657 0.00000 -0.00007 -0.00005 -0.00012 -1.20669 D58 0.92061 0.00000 -0.00006 -0.00005 -0.00011 0.92050 D59 3.00001 0.00000 -0.00007 -0.00005 -0.00012 2.99989 D60 0.88573 0.00000 -0.00006 -0.00006 -0.00011 0.88562 D61 3.01291 0.00000 -0.00005 -0.00006 -0.00010 3.01281 D62 -1.19087 0.00000 -0.00005 -0.00006 -0.00011 -1.19098 D63 1.02117 0.00000 -0.00007 0.00002 -0.00005 1.02112 D64 3.11096 0.00000 -0.00008 0.00002 -0.00006 3.11089 D65 -1.07976 0.00000 -0.00008 0.00003 -0.00006 -1.07981 D66 -1.11324 0.00000 -0.00006 0.00001 -0.00005 -1.11328 D67 0.97654 0.00000 -0.00007 0.00001 -0.00006 0.97649 D68 3.06902 0.00000 -0.00007 0.00002 -0.00005 3.06897 D69 3.05834 0.00000 -0.00009 0.00003 -0.00005 3.05828 D70 -1.13507 0.00000 -0.00010 0.00004 -0.00007 -1.13513 D71 0.95740 0.00000 -0.00010 0.00004 -0.00006 0.95735 D72 -3.12575 0.00000 0.00000 0.00001 0.00001 -3.12574 D73 -0.00541 0.00000 -0.00002 0.00002 0.00000 -0.00540 D74 -0.04883 0.00000 -0.00001 -0.00001 -0.00002 -0.04884 D75 3.07152 0.00000 -0.00003 0.00000 -0.00002 3.07150 D76 -0.01885 0.00000 -0.00001 -0.00002 -0.00003 -0.01888 D77 3.11971 0.00000 0.00002 -0.00001 0.00001 3.11972 D78 -3.13975 0.00000 0.00001 -0.00003 -0.00002 -3.13977 D79 -0.00118 0.00000 0.00004 -0.00003 0.00002 -0.00117 D80 3.13353 0.00000 -0.00022 0.00003 -0.00019 3.13334 D81 -1.03725 0.00000 -0.00023 0.00002 -0.00020 -1.03745 D82 1.02785 0.00000 -0.00023 0.00003 -0.00020 1.02765 D83 -0.00486 0.00000 -0.00026 0.00003 -0.00023 -0.00510 D84 2.10754 0.00000 -0.00027 0.00002 -0.00024 2.10730 D85 -2.11054 0.00000 -0.00027 0.00003 -0.00024 -2.11078 D86 -3.13903 0.00000 -0.00002 -0.00001 -0.00003 -3.13906 D87 0.00101 0.00000 -0.00002 0.00001 -0.00001 0.00099 D88 -0.00063 0.00000 0.00002 -0.00001 0.00001 -0.00062 D89 3.13941 0.00000 0.00001 0.00001 0.00003 3.13943 D90 -3.12264 0.00000 0.00003 0.00005 0.00008 -3.12256 D91 0.00414 0.00000 0.00002 0.00006 0.00008 0.00422 D92 0.02049 0.00000 0.00003 0.00003 0.00006 0.02055 D93 -3.13591 0.00000 0.00002 0.00004 0.00006 -3.13585 D94 3.06115 0.00000 0.00000 -0.00002 -0.00002 3.06114 D95 0.05147 0.00000 -0.00002 0.00000 -0.00002 0.05145 D96 -0.06564 0.00000 0.00001 -0.00003 -0.00002 -0.06566 D97 -3.07532 0.00000 -0.00001 0.00000 -0.00002 -3.07534 D98 0.62521 0.00000 -0.00002 0.00012 0.00010 0.62530 D99 -2.51484 0.00000 -0.00001 0.00013 0.00012 -2.51472 D100 -2.64501 0.00000 0.00000 0.00010 0.00010 -2.64491 D101 0.49813 0.00000 0.00001 0.00011 0.00012 0.49825 D102 0.14443 0.00000 -0.00007 -0.00002 -0.00010 0.14434 D103 -3.06150 0.00000 -0.00001 0.00004 0.00003 -3.06147 D104 -2.99877 0.00000 -0.00008 -0.00003 -0.00012 -2.99888 D105 0.07848 0.00000 -0.00003 0.00004 0.00001 0.07849 D106 1.02912 0.00000 0.00015 -0.00002 0.00013 1.02926 D107 -3.13207 0.00000 0.00015 -0.00002 0.00013 -3.13194 D108 -1.02835 0.00000 0.00017 -0.00002 0.00014 -1.02821 D109 -2.11113 0.00000 0.00016 -0.00001 0.00015 -2.11098 D110 0.01086 0.00000 0.00016 -0.00001 0.00015 0.01101 D111 2.11459 0.00000 0.00018 -0.00002 0.00016 2.11475 D112 -3.09541 0.00000 0.00011 0.00025 0.00035 -3.09505 D113 0.08598 0.00000 0.00012 0.00026 0.00037 0.08635 D114 0.10694 0.00000 0.00005 0.00018 0.00023 0.10718 D115 -2.99486 0.00000 0.00006 0.00019 0.00025 -2.99461 D116 3.08113 0.00000 0.00002 0.00002 0.00004 3.08117 D117 -0.02135 0.00000 0.00003 0.00003 0.00005 -0.02130 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.001349 0.001800 YES RMS Displacement 0.000322 0.001200 YES Predicted change in Energy=-5.822647D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5266 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5469 -DE/DX = 0.0 ! ! R3 R(1,49) 1.0998 -DE/DX = 0.0 ! ! R4 R(1,50) 1.0979 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5275 -DE/DX = 0.0 ! ! R6 R(2,47) 1.0976 -DE/DX = 0.0 ! ! R7 R(2,48) 1.0969 -DE/DX = 0.0 ! ! R8 R(3,4) 1.5155 -DE/DX = 0.0 ! ! R9 R(3,45) 1.1029 -DE/DX = 0.0 ! ! R10 R(3,46) 1.1001 -DE/DX = 0.0 ! ! R11 R(4,5) 1.3575 -DE/DX = 0.0 ! ! R12 R(4,41) 1.5114 -DE/DX = 0.0 ! ! R13 R(5,6) 1.5483 -DE/DX = 0.0 ! ! R14 R(5,15) 1.4753 -DE/DX = 0.0 ! ! R15 R(6,7) 1.5479 -DE/DX = 0.0 ! ! R16 R(6,11) 1.5475 -DE/DX = 0.0 ! ! R17 R(7,8) 1.0948 -DE/DX = 0.0 ! ! R18 R(7,9) 1.0964 -DE/DX = 0.0 ! ! R19 R(7,10) 1.0968 -DE/DX = 0.0 ! ! R20 R(11,12) 1.0954 -DE/DX = 0.0 ! ! R21 R(11,13) 1.0954 -DE/DX = 0.0 ! ! R22 R(11,14) 1.0974 -DE/DX = 0.0 ! ! R23 R(15,16) 1.3539 -DE/DX = 0.0 ! ! R24 R(15,40) 1.0877 -DE/DX = 0.0 ! ! R25 R(16,17) 1.4562 -DE/DX = 0.0 ! ! R26 R(16,39) 1.089 -DE/DX = 0.0 ! ! R27 R(17,18) 1.5094 -DE/DX = 0.0 ! ! R28 R(17,22) 1.3666 -DE/DX = 0.0 ! ! R29 R(18,19) 1.0908 -DE/DX = 0.0 ! ! R30 R(18,20) 1.0972 -DE/DX = 0.0 ! ! R31 R(18,21) 1.0974 -DE/DX = 0.0 ! ! R32 R(22,23) 1.4385 -DE/DX = 0.0 ! ! R33 R(22,38) 1.0907 -DE/DX = 0.0 ! ! R34 R(23,24) 1.3566 -DE/DX = 0.0 ! ! R35 R(23,37) 1.0833 -DE/DX = 0.0 ! ! R36 R(24,25) 1.4614 -DE/DX = 0.0 ! ! R37 R(24,36) 1.0914 -DE/DX = 0.0 ! ! R38 R(25,26) 1.3606 -DE/DX = 0.0 ! ! R39 R(25,32) 1.5181 -DE/DX = 0.0 ! ! R40 R(26,27) 1.4699 -DE/DX = 0.0 ! ! R41 R(26,31) 1.0859 -DE/DX = 0.0 ! ! R42 R(27,28) 1.2197 -DE/DX = 0.0 ! ! R43 R(27,29) 1.3618 -DE/DX = 0.0 ! ! R44 R(29,30) 0.9756 -DE/DX = 0.0 ! ! R45 R(32,33) 1.0973 -DE/DX = 0.0 ! ! R46 R(32,34) 1.093 -DE/DX = 0.0 ! ! R47 R(32,35) 1.0982 -DE/DX = 0.0 ! ! R48 R(41,42) 1.0913 -DE/DX = 0.0 ! ! R49 R(41,43) 1.0996 -DE/DX = 0.0 ! ! R50 R(41,44) 1.099 -DE/DX = 0.0 ! ! A1 A(2,1,6) 112.8146 -DE/DX = 0.0 ! ! A2 A(2,1,49) 108.5296 -DE/DX = 0.0 ! ! A3 A(2,1,50) 111.0214 -DE/DX = 0.0 ! ! A4 A(6,1,49) 108.9589 -DE/DX = 0.0 ! ! A5 A(6,1,50) 108.8169 -DE/DX = 0.0 ! ! A6 A(49,1,50) 106.4851 -DE/DX = 0.0 ! ! A7 A(1,2,3) 109.2156 -DE/DX = 0.0 ! ! A8 A(1,2,47) 110.1827 -DE/DX = 0.0 ! ! A9 A(1,2,48) 110.6892 -DE/DX = 0.0 ! ! A10 A(3,2,47) 109.8022 -DE/DX = 0.0 ! ! A11 A(3,2,48) 110.3501 -DE/DX = 0.0 ! ! A12 A(47,2,48) 106.574 -DE/DX = 0.0 ! ! A13 A(2,3,4) 113.8068 -DE/DX = 0.0 ! ! A14 A(2,3,45) 109.9039 -DE/DX = 0.0 ! ! A15 A(2,3,46) 110.4738 -DE/DX = 0.0 ! ! A16 A(4,3,45) 108.6646 -DE/DX = 0.0 ! ! A17 A(4,3,46) 108.6054 -DE/DX = 0.0 ! ! A18 A(45,3,46) 104.9953 -DE/DX = 0.0 ! ! A19 A(3,4,5) 122.7652 -DE/DX = 0.0 ! ! A20 A(3,4,41) 112.5595 -DE/DX = 0.0 ! ! A21 A(5,4,41) 124.6402 -DE/DX = 0.0 ! ! A22 A(4,5,6) 122.5181 -DE/DX = 0.0 ! ! A23 A(4,5,15) 122.4902 -DE/DX = 0.0 ! ! A24 A(6,5,15) 114.9913 -DE/DX = 0.0 ! ! A25 A(1,6,5) 111.1849 -DE/DX = 0.0 ! ! A26 A(1,6,7) 107.104 -DE/DX = 0.0 ! ! A27 A(1,6,11) 109.9985 -DE/DX = 0.0 ! ! A28 A(5,6,7) 111.0045 -DE/DX = 0.0 ! ! A29 A(5,6,11) 109.2302 -DE/DX = 0.0 ! ! A30 A(7,6,11) 108.2587 -DE/DX = 0.0 ! ! A31 A(6,7,8) 112.6582 -DE/DX = 0.0 ! ! A32 A(6,7,9) 111.3338 -DE/DX = 0.0 ! ! A33 A(6,7,10) 109.5394 -DE/DX = 0.0 ! ! A34 A(8,7,9) 108.2892 -DE/DX = 0.0 ! ! A35 A(8,7,10) 107.0093 -DE/DX = 0.0 ! ! A36 A(9,7,10) 107.806 -DE/DX = 0.0 ! ! A37 A(6,11,12) 111.6508 -DE/DX = 0.0 ! ! A38 A(6,11,13) 110.9989 -DE/DX = 0.0 ! ! A39 A(6,11,14) 110.5636 -DE/DX = 0.0 ! ! A40 A(12,11,13) 107.3481 -DE/DX = 0.0 ! ! A41 A(12,11,14) 108.0856 -DE/DX = 0.0 ! ! A42 A(13,11,14) 108.0426 -DE/DX = 0.0 ! ! A43 A(5,15,16) 125.9031 -DE/DX = 0.0 ! ! A44 A(5,15,40) 116.2036 -DE/DX = 0.0 ! ! A45 A(16,15,40) 117.7976 -DE/DX = 0.0 ! ! A46 A(15,16,17) 126.1978 -DE/DX = 0.0 ! ! A47 A(15,16,39) 118.3759 -DE/DX = 0.0 ! ! A48 A(17,16,39) 115.4162 -DE/DX = 0.0 ! ! A49 A(16,17,18) 118.4168 -DE/DX = 0.0 ! ! A50 A(16,17,22) 118.1087 -DE/DX = 0.0 ! ! A51 A(18,17,22) 123.4742 -DE/DX = 0.0 ! ! A52 A(17,18,19) 112.788 -DE/DX = 0.0 ! ! A53 A(17,18,20) 110.8022 -DE/DX = 0.0 ! ! A54 A(17,18,21) 110.6852 -DE/DX = 0.0 ! ! A55 A(19,18,20) 107.8629 -DE/DX = 0.0 ! ! A56 A(19,18,21) 107.6284 -DE/DX = 0.0 ! ! A57 A(20,18,21) 106.8253 -DE/DX = 0.0 ! ! A58 A(17,22,23) 127.7384 -DE/DX = 0.0 ! ! A59 A(17,22,38) 116.9069 -DE/DX = 0.0 ! ! A60 A(23,22,38) 115.3547 -DE/DX = 0.0 ! ! A61 A(22,23,24) 122.7276 -DE/DX = 0.0 ! ! A62 A(22,23,37) 118.6634 -DE/DX = 0.0 ! ! A63 A(24,23,37) 118.6037 -DE/DX = 0.0 ! ! A64 A(23,24,25) 127.878 -DE/DX = 0.0 ! ! A65 A(23,24,36) 117.3523 -DE/DX = 0.0 ! ! A66 A(25,24,36) 114.386 -DE/DX = 0.0 ! ! A67 A(24,25,26) 129.6539 -DE/DX = 0.0 ! ! A68 A(24,25,32) 112.9173 -DE/DX = 0.0 ! ! A69 A(26,25,32) 117.4288 -DE/DX = 0.0 ! ! A70 A(25,26,27) 132.9511 -DE/DX = 0.0 ! ! A71 A(25,26,31) 117.2511 -DE/DX = 0.0 ! ! A72 A(27,26,31) 109.7159 -DE/DX = 0.0 ! ! A73 A(26,27,28) 122.3135 -DE/DX = 0.0 ! ! A74 A(26,27,29) 116.9401 -DE/DX = 0.0 ! ! A75 A(28,27,29) 120.7066 -DE/DX = 0.0 ! ! A76 A(27,29,30) 104.4583 -DE/DX = 0.0 ! ! A77 A(25,32,33) 110.9399 -DE/DX = 0.0 ! ! A78 A(25,32,34) 112.1428 -DE/DX = 0.0 ! ! A79 A(25,32,35) 110.2045 -DE/DX = 0.0 ! ! A80 A(33,32,34) 108.5626 -DE/DX = 0.0 ! ! A81 A(33,32,35) 106.6479 -DE/DX = 0.0 ! ! A82 A(34,32,35) 108.1468 -DE/DX = 0.0 ! ! A83 A(4,41,42) 113.108 -DE/DX = 0.0 ! ! A84 A(4,41,43) 111.5327 -DE/DX = 0.0 ! ! A85 A(4,41,44) 109.5303 -DE/DX = 0.0 ! ! A86 A(42,41,43) 107.8865 -DE/DX = 0.0 ! ! A87 A(42,41,44) 108.4227 -DE/DX = 0.0 ! ! A88 A(43,41,44) 106.0735 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -61.6245 -DE/DX = 0.0 ! ! D2 D(6,1,2,47) 59.0627 -DE/DX = 0.0 ! ! D3 D(6,1,2,48) 176.6878 -DE/DX = 0.0 ! ! D4 D(49,1,2,3) 59.2212 -DE/DX = 0.0 ! ! D5 D(49,1,2,47) 179.9085 -DE/DX = 0.0 ! ! D6 D(49,1,2,48) -62.4664 -DE/DX = 0.0 ! ! D7 D(50,1,2,3) 175.9279 -DE/DX = 0.0 ! ! D8 D(50,1,2,47) -63.3849 -DE/DX = 0.0 ! ! D9 D(50,1,2,48) 54.2402 -DE/DX = 0.0 ! ! D10 D(2,1,6,5) 43.1395 -DE/DX = 0.0 ! ! D11 D(2,1,6,7) 164.5705 -DE/DX = 0.0 ! ! D12 D(2,1,6,11) -77.9888 -DE/DX = 0.0 ! ! D13 D(49,1,6,5) -77.4612 -DE/DX = 0.0 ! ! D14 D(49,1,6,7) 43.9698 -DE/DX = 0.0 ! ! D15 D(49,1,6,11) 161.4106 -DE/DX = 0.0 ! ! D16 D(50,1,6,5) 166.8144 -DE/DX = 0.0 ! ! D17 D(50,1,6,7) -71.7546 -DE/DX = 0.0 ! ! D18 D(50,1,6,11) 45.6861 -DE/DX = 0.0 ! ! D19 D(1,2,3,4) 45.7167 -DE/DX = 0.0 ! ! D20 D(1,2,3,45) -76.4075 -DE/DX = 0.0 ! ! D21 D(1,2,3,46) 168.1936 -DE/DX = 0.0 ! ! D22 D(47,2,3,4) -75.2027 -DE/DX = 0.0 ! ! D23 D(47,2,3,45) 162.673 -DE/DX = 0.0 ! ! D24 D(47,2,3,46) 47.2742 -DE/DX = 0.0 ! ! D25 D(48,2,3,4) 167.6091 -DE/DX = 0.0 ! ! D26 D(48,2,3,45) 45.4849 -DE/DX = 0.0 ! ! D27 D(48,2,3,46) -69.914 -DE/DX = 0.0 ! ! D28 D(2,3,4,5) -14.1654 -DE/DX = 0.0 ! ! D29 D(2,3,4,41) 167.8967 -DE/DX = 0.0 ! ! D30 D(45,3,4,5) 108.6404 -DE/DX = 0.0 ! ! D31 D(45,3,4,41) -69.2975 -DE/DX = 0.0 ! ! D32 D(46,3,4,5) -137.664 -DE/DX = 0.0 ! ! D33 D(46,3,4,41) 44.3981 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) -4.4472 -DE/DX = 0.0 ! ! D35 D(3,4,5,15) 175.303 -DE/DX = 0.0 ! ! D36 D(41,4,5,6) 173.2381 -DE/DX = 0.0 ! ! D37 D(41,4,5,15) -7.0117 -DE/DX = 0.0 ! ! D38 D(3,4,41,42) 163.4032 -DE/DX = 0.0 ! ! D39 D(3,4,41,43) -74.7709 -DE/DX = 0.0 ! ! D40 D(3,4,41,44) 42.3438 -DE/DX = 0.0 ! ! D41 D(5,4,41,42) -14.4892 -DE/DX = 0.0 ! ! D42 D(5,4,41,43) 107.3368 -DE/DX = 0.0 ! ! D43 D(5,4,41,44) -135.5485 -DE/DX = 0.0 ! ! D44 D(4,5,6,1) -9.9991 -DE/DX = 0.0 ! ! D45 D(4,5,6,7) -129.1219 -DE/DX = 0.0 ! ! D46 D(4,5,6,11) 111.5786 -DE/DX = 0.0 ! ! D47 D(15,5,6,1) 170.2334 -DE/DX = 0.0 ! ! D48 D(15,5,6,7) 51.1106 -DE/DX = 0.0 ! ! D49 D(15,5,6,11) -68.189 -DE/DX = 0.0 ! ! D50 D(4,5,15,16) -46.8939 -DE/DX = 0.0 ! ! D51 D(4,5,15,40) 136.759 -DE/DX = 0.0 ! ! D52 D(6,5,15,16) 132.8737 -DE/DX = 0.0 ! ! D53 D(6,5,15,40) -43.4734 -DE/DX = 0.0 ! ! D54 D(1,6,7,8) 169.3239 -DE/DX = 0.0 ! ! D55 D(1,6,7,9) -68.7977 -DE/DX = 0.0 ! ! D56 D(1,6,7,10) 50.3432 -DE/DX = 0.0 ! ! D57 D(5,6,7,8) -69.1314 -DE/DX = 0.0 ! ! D58 D(5,6,7,9) 52.7469 -DE/DX = 0.0 ! ! D59 D(5,6,7,10) 171.8879 -DE/DX = 0.0 ! ! D60 D(11,6,7,8) 50.7486 -DE/DX = 0.0 ! ! D61 D(11,6,7,9) 172.627 -DE/DX = 0.0 ! ! D62 D(11,6,7,10) -68.232 -DE/DX = 0.0 ! ! D63 D(1,6,11,12) 58.509 -DE/DX = 0.0 ! ! D64 D(1,6,11,13) 178.2447 -DE/DX = 0.0 ! ! D65 D(1,6,11,14) -61.8655 -DE/DX = 0.0 ! ! D66 D(5,6,11,12) -63.7838 -DE/DX = 0.0 ! ! D67 D(5,6,11,13) 55.9519 -DE/DX = 0.0 ! ! D68 D(5,6,11,14) 175.8417 -DE/DX = 0.0 ! ! D69 D(7,6,11,12) 175.2298 -DE/DX = 0.0 ! ! D70 D(7,6,11,13) -65.0346 -DE/DX = 0.0 ! ! D71 D(7,6,11,14) 54.8553 -DE/DX = 0.0 ! ! D72 D(5,15,16,17) -179.0924 -DE/DX = 0.0 ! ! D73 D(5,15,16,39) -0.3097 -DE/DX = 0.0 ! ! D74 D(40,15,16,17) -2.7976 -DE/DX = 0.0 ! ! D75 D(40,15,16,39) 175.9852 -DE/DX = 0.0 ! ! D76 D(15,16,17,18) -1.08 -DE/DX = 0.0 ! ! D77 D(15,16,17,22) 178.7464 -DE/DX = 0.0 ! ! D78 D(39,16,17,18) -179.8943 -DE/DX = 0.0 ! ! D79 D(39,16,17,22) -0.0678 -DE/DX = 0.0 ! ! D80 D(16,17,18,19) 179.5378 -DE/DX = 0.0 ! ! D81 D(16,17,18,20) -59.4302 -DE/DX = 0.0 ! ! D82 D(16,17,18,21) 58.8913 -DE/DX = 0.0 ! ! D83 D(22,17,18,19) -0.2786 -DE/DX = 0.0 ! ! D84 D(22,17,18,20) 120.7533 -DE/DX = 0.0 ! ! D85 D(22,17,18,21) -120.9252 -DE/DX = 0.0 ! ! D86 D(16,17,22,23) -179.853 -DE/DX = 0.0 ! ! D87 D(16,17,22,38) 0.0577 -DE/DX = 0.0 ! ! D88 D(18,17,22,23) -0.0359 -DE/DX = 0.0 ! ! D89 D(18,17,22,38) 179.8747 -DE/DX = 0.0 ! ! D90 D(17,22,23,24) -178.9141 -DE/DX = 0.0 ! ! D91 D(17,22,23,37) 0.2374 -DE/DX = 0.0 ! ! D92 D(38,22,23,24) 1.174 -DE/DX = 0.0 ! ! D93 D(38,22,23,37) -179.6744 -DE/DX = 0.0 ! ! D94 D(22,23,24,25) 175.3911 -DE/DX = 0.0 ! ! D95 D(22,23,24,36) 2.949 -DE/DX = 0.0 ! ! D96 D(37,23,24,25) -3.7609 -DE/DX = 0.0 ! ! D97 D(37,23,24,36) -176.2031 -DE/DX = 0.0 ! ! D98 D(23,24,25,26) 35.8217 -DE/DX = 0.0 ! ! D99 D(23,24,25,32) -144.0897 -DE/DX = 0.0 ! ! D100 D(36,24,25,26) -151.5477 -DE/DX = 0.0 ! ! D101 D(36,24,25,32) 28.5409 -DE/DX = 0.0 ! ! D102 D(24,25,26,27) 8.2753 -DE/DX = 0.0 ! ! D103 D(24,25,26,31) -175.4112 -DE/DX = 0.0 ! ! D104 D(32,25,26,27) -171.8167 -DE/DX = 0.0 ! ! D105 D(32,25,26,31) 4.4968 -DE/DX = 0.0 ! ! D106 D(24,25,32,33) 58.9643 -DE/DX = 0.0 ! ! D107 D(24,25,32,34) -179.4544 -DE/DX = 0.0 ! ! D108 D(24,25,32,35) -58.92 -DE/DX = 0.0 ! ! D109 D(26,25,32,33) -120.9588 -DE/DX = 0.0 ! ! D110 D(26,25,32,34) 0.6224 -DE/DX = 0.0 ! ! D111 D(26,25,32,35) 121.1569 -DE/DX = 0.0 ! ! D112 D(25,26,27,28) -177.3538 -DE/DX = 0.0 ! ! D113 D(25,26,27,29) 4.926 -DE/DX = 0.0 ! ! D114 D(31,26,27,28) 6.1274 -DE/DX = 0.0 ! ! D115 D(31,26,27,29) -171.5928 -DE/DX = 0.0 ! ! D116 D(26,27,29,30) 176.5357 -DE/DX = 0.0 ! ! D117 D(28,27,29,30) -1.2234 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.079418 -0.179873 0.049142 2 6 0 0.206963 -0.435379 1.526702 3 6 0 1.717536 -0.433741 1.753632 4 6 0 2.436593 0.715684 1.076564 5 6 0 1.855097 1.485577 0.121560 6 6 0 0.439005 1.195441 -0.433234 7 6 0 0.445450 1.162281 -1.980725 8 1 0 0.618684 2.148658 -2.422986 9 1 0 1.210240 0.475207 -2.361799 10 1 0 -0.529079 0.814352 -2.344236 11 6 0 -0.526655 2.314966 0.023701 12 1 0 -0.638336 2.332558 1.113206 13 1 0 -0.158653 3.300085 -0.282854 14 1 0 -1.520679 2.170792 -0.418371 15 6 0 2.523383 2.664578 -0.461352 16 6 0 3.158860 3.639796 0.230230 17 6 0 3.804410 4.815341 -0.337007 18 6 0 3.802987 4.982000 -1.837128 19 1 0 4.302990 5.895685 -2.161183 20 1 0 4.301853 4.134620 -2.323787 21 1 0 2.776068 5.010341 -2.223028 22 6 0 4.377126 5.712144 0.520472 23 6 0 5.060683 6.933786 0.189418 24 6 0 5.612954 7.742754 1.128011 25 6 0 6.406737 8.951340 0.916150 26 6 0 6.287574 9.911839 -0.040090 27 6 0 5.275139 10.177564 -1.072038 28 8 0 5.387058 11.087796 -1.876116 29 8 0 4.166888 9.386272 -1.067277 30 1 0 3.604009 9.751166 -1.775669 31 1 0 7.040781 10.693843 -0.055908 32 6 0 7.517733 9.115487 1.937553 33 1 0 8.202086 8.258032 1.913838 34 1 0 8.097016 10.027654 1.773155 35 1 0 7.097907 9.155011 2.951573 36 1 0 5.566503 7.410433 2.166562 37 1 0 5.150045 7.213023 -0.853424 38 1 0 4.313712 5.486314 1.585656 39 1 0 3.187080 3.569548 1.316557 40 1 0 2.442835 2.777850 -1.540094 41 6 0 3.864958 0.864266 1.547881 42 1 0 4.473342 1.480085 0.883428 43 1 0 3.914095 1.303576 2.554661 44 1 0 4.331252 -0.127870 1.625721 45 1 0 2.152079 -1.381995 1.395339 46 1 0 1.944984 -0.404996 2.829609 47 1 0 -0.262540 0.341843 2.143364 48 1 0 -0.225632 -1.391579 1.845582 49 1 0 0.403534 -0.971307 -0.542432 50 1 0 -1.154988 -0.246368 -0.160785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526590 0.000000 3 C 2.489734 1.527524 0.000000 4 C 2.861456 2.549278 1.515468 0.000000 5 C 2.553687 2.894968 2.523166 1.357537 0.000000 6 C 1.546913 2.560228 3.011853 2.549512 1.548319 7 C 2.489423 3.861532 4.255691 3.675746 2.551710 8 H 3.467106 4.737805 5.031938 4.195838 2.905702 9 H 2.811581 4.117787 4.245034 3.658430 2.757492 10 H 2.630388 4.133732 4.837100 4.528445 3.494995 11 C 2.534737 3.218944 3.947714 3.528039 2.523926 12 H 2.785127 2.923522 3.689538 3.474308 2.813884 13 H 3.496657 4.166757 4.648529 3.906719 2.740653 14 H 2.796682 3.682415 4.689054 4.473497 3.486676 15 C 3.889227 4.350620 3.892959 2.484131 1.475275 16 C 5.010899 5.196305 4.581689 3.128639 2.520370 17 C 6.339195 6.632125 6.023178 4.547119 3.885541 18 C 6.728746 7.320842 6.824435 5.343976 4.455974 19 H 7.810471 8.394063 7.878578 6.387398 5.536438 20 H 6.590993 7.244258 6.646350 5.170175 4.357036 21 H 6.344674 7.093422 6.824394 5.426475 4.332348 22 C 7.402622 7.496319 6.809260 5.388834 4.937979 23 C 8.777498 8.924770 8.240380 6.807178 6.321659 24 C 9.815044 9.811501 9.078588 7.711785 7.367951 25 C 11.233921 11.265898 10.524721 9.144059 8.779887 26 C 11.932695 12.103453 11.451363 10.032260 9.522335 27 C 11.713446 12.044684 11.542996 10.109451 9.416581 28 O 12.670808 13.084193 12.624829 11.180531 10.424398 29 O 10.525619 10.902961 10.506642 9.097751 8.317373 30 H 10.748167 11.234378 10.942900 9.546623 8.658991 31 H 12.997922 13.155428 12.467337 11.047384 10.569530 32 C 12.152635 12.034750 11.174251 9.854744 9.673614 33 H 11.969070 11.817244 10.845367 9.530423 9.453183 34 H 13.191660 13.106820 12.253119 10.919634 10.707773 35 H 12.127579 11.894997 11.060182 9.821698 9.711655 36 H 9.693949 9.523175 8.747350 7.470215 7.284263 37 H 9.100375 9.412603 8.777919 7.300896 6.679140 38 H 7.332540 7.206615 6.466483 5.151860 4.918766 39 H 5.131716 4.996469 4.286831 2.960637 2.746840 40 H 4.199471 4.972846 4.657146 3.331586 2.185520 41 C 4.346786 3.882069 2.517654 1.511438 2.541645 42 H 4.917227 4.720677 3.466188 2.184023 2.726845 43 H 4.942307 4.221788 2.912867 2.171037 3.192582 44 H 4.684262 4.136922 2.634659 2.145435 3.316181 45 H 2.870003 2.167213 1.102899 2.140753 3.151774 46 H 3.446720 2.172374 1.100129 2.137936 3.303918 47 H 2.165984 1.097624 2.161971 2.926284 3.143280 48 H 2.171820 1.096878 2.168366 3.481291 3.947115 49 H 1.099804 2.146432 2.699535 3.098453 2.929880 50 H 1.097880 2.176751 3.457093 3.918677 3.484245 6 7 8 9 10 6 C 0.000000 7 C 1.547859 0.000000 8 H 2.213599 1.094781 0.000000 9 H 2.198386 1.096445 1.775983 0.000000 10 H 2.175854 1.096769 1.761798 1.772162 0.000000 11 C 1.547458 2.508265 2.706610 3.477374 2.803386 12 H 2.201176 3.480883 3.757469 4.352315 3.777670 13 H 2.193021 2.796053 2.551510 3.765079 3.250443 14 H 2.189040 2.706235 2.931868 3.756307 2.555808 15 C 2.550252 2.980469 2.782456 3.182670 4.035606 16 C 3.716539 4.288239 3.964283 4.531044 5.311488 17 C 4.943570 5.227740 4.648802 5.446674 6.230249 18 C 5.255979 5.087625 4.302423 5.225782 6.032681 19 H 6.325226 6.108870 5.261451 6.243951 7.014439 20 H 5.209084 4.881018 4.185644 4.790701 5.861954 21 H 4.818577 4.505337 3.589362 4.799845 5.342754 22 C 6.067863 6.512705 5.957203 6.764774 7.501051 23 C 7.394336 7.701959 7.032316 7.940268 8.666736 24 C 8.489673 8.925803 8.297362 9.185853 9.888570 25 C 9.878696 10.227330 9.535611 10.468685 11.177936 26 C 10.504090 10.698189 9.903610 10.964473 11.599143 27 C 10.221291 10.267762 9.379284 10.598236 11.089507 28 O 11.154543 11.088115 10.146165 11.415285 11.864378 29 O 9.021577 9.072901 8.173785 9.477586 9.857005 30 H 9.220618 9.153550 8.193248 9.597764 9.862673 31 H 11.573480 11.749637 10.948359 11.988863 12.654784 32 C 10.883756 11.341234 10.730699 11.529238 12.328574 33 H 10.754272 11.210830 10.660229 11.302183 12.238170 34 H 11.896271 12.297679 11.645241 12.480976 13.275818 35 H 10.915707 11.509408 10.952406 11.757361 12.481310 36 H 8.466186 9.081001 8.557520 9.358442 10.050458 37 H 7.653871 7.746967 6.974565 7.949554 8.684351 38 H 6.123794 6.810270 6.392369 7.094020 7.792554 39 H 4.031137 4.917676 4.753921 5.197417 5.899351 40 H 2.782892 2.606485 2.122005 2.738001 3.651608 41 C 3.971353 4.922693 5.287319 4.741782 5.870147 42 H 4.253292 4.952604 5.122280 4.710532 5.990428 43 H 4.584262 5.711496 6.029168 5.671738 6.631767 44 H 4.597829 5.456225 5.946240 5.099484 6.345956 45 H 3.594645 4.558917 5.421846 4.295620 5.098722 46 H 3.933893 5.276766 5.989154 5.316514 5.863145 47 H 2.803508 4.264092 4.989258 4.741663 4.520273 48 H 3.511042 4.648997 5.609529 4.821688 4.744764 49 H 2.169787 2.573449 3.649240 2.460341 2.702747 50 H 2.166531 2.803190 3.741606 3.310504 2.506860 11 12 13 14 15 11 C 0.000000 12 H 1.095355 0.000000 13 H 1.095382 1.764990 0.000000 14 H 1.097405 1.774943 1.774482 0.000000 15 C 3.108092 3.547666 2.762073 4.074324 0.000000 16 C 3.921842 4.111838 3.374100 4.947398 1.353945 17 C 5.013991 5.292005 4.243206 5.946161 2.506446 18 C 5.414938 5.953937 4.575937 6.185240 2.983385 19 H 6.396932 6.916227 5.492860 7.129331 4.061586 20 H 5.668892 6.282183 4.975738 6.433438 2.965239 21 H 4.818798 5.473494 3.911756 5.457277 2.944479 22 C 5.986207 6.076825 5.199678 6.943106 3.699730 23 C 7.251159 7.382649 6.377170 8.146770 5.008745 24 C 8.268929 8.267350 7.418847 9.182962 6.152999 25 C 9.638976 9.668514 8.745207 10.516688 7.516737 26 C 10.205403 10.331690 9.237319 11.001624 8.177370 27 C 9.832695 10.064223 8.800489 10.522301 8.024341 28 O 10.749133 11.040635 9.692360 11.373427 9.008485 29 O 8.557041 8.809062 7.507816 9.210465 6.946181 30 H 8.694663 9.021021 7.615941 9.250230 7.287997 31 H 11.290615 11.412570 10.322354 12.086040 9.221733 32 C 10.706171 10.639978 9.883117 11.639247 8.503676 33 H 10.727701 10.672643 9.965372 11.705804 8.317206 34 H 11.701019 11.660035 10.846355 12.610834 9.501226 35 H 10.653290 10.477353 9.869110 11.593786 8.642919 36 H 8.226920 8.086681 7.461368 9.184981 6.220101 37 H 7.548856 7.822527 6.619585 8.373287 5.267013 38 H 5.993855 5.890005 5.317233 7.003494 3.918891 39 H 4.127624 4.025581 3.718152 5.208598 2.102480 40 H 3.387858 4.090464 2.936174 4.163679 1.087659 41 C 4.869694 4.756520 5.047202 5.880327 3.012966 42 H 5.141607 5.187365 5.111555 6.172524 2.648357 43 H 5.210464 4.884796 5.350217 6.255218 3.589253 44 H 5.668613 5.568948 5.962616 6.611146 3.927089 45 H 4.767025 4.654451 5.484313 5.422268 4.467653 46 H 4.623885 4.136881 5.276395 5.403228 4.537318 47 H 2.907911 2.272751 3.827340 3.389758 4.465536 48 H 4.141056 3.817839 5.152324 4.415101 5.415851 49 H 3.461986 3.839551 4.316043 3.686566 4.209513 50 H 2.643723 2.922472 3.685772 2.458199 4.700464 16 17 18 19 20 16 C 0.000000 17 C 1.456159 0.000000 18 C 2.547623 1.509351 0.000000 19 H 3.480938 2.177922 1.090796 0.000000 20 H 2.841530 2.158270 1.097159 1.768557 0.000000 21 H 2.836089 2.156986 1.097399 1.766111 1.762118 22 C 2.421372 1.366576 2.533974 2.688951 3.253315 23 C 3.803810 2.518563 3.081908 2.679007 3.837624 24 C 4.864448 3.739901 4.437318 3.993302 5.162609 25 C 6.263521 5.044700 5.487779 4.820037 6.174830 26 C 7.014303 5.677020 5.805673 4.956521 6.521858 27 C 6.994065 5.608632 5.454033 4.523914 6.247506 28 O 8.054457 6.649612 6.308055 5.311731 7.051578 29 O 5.976758 4.643070 4.485835 3.660513 5.401564 30 H 6.447529 5.145122 4.773711 3.937249 5.686212 31 H 8.056721 6.716390 6.803029 5.911852 7.461126 32 C 7.204021 6.119939 6.718130 6.123833 7.301366 33 H 7.042497 6.021460 6.644863 6.114689 7.083207 34 H 8.220142 7.074423 7.545293 6.851774 8.118870 35 H 7.303382 6.363538 7.155569 6.676454 7.800748 36 H 4.874816 4.013394 5.003680 4.756081 5.700310 37 H 4.231675 2.797552 2.785624 2.040371 3.515390 38 H 2.565246 2.099101 3.497230 3.769151 4.136540 39 H 1.088961 2.160409 3.509998 4.330224 3.848913 40 H 2.095159 2.729959 2.607014 3.683317 2.431244 41 C 3.152514 4.378065 5.330840 6.266115 5.086836 42 H 2.611299 3.613981 4.484886 5.366209 4.166796 43 H 3.381018 4.550413 5.729830 6.593776 5.653709 44 H 4.185356 5.344642 6.195253 7.115101 5.811050 45 H 5.252568 6.643658 7.326307 8.380925 6.991886 46 H 4.958891 6.382541 7.365482 8.376561 7.260884 47 H 5.122749 6.534868 7.341927 8.379640 7.427940 48 H 6.275260 7.715620 8.391343 9.469256 8.271677 49 H 5.426887 6.715166 6.976703 8.061122 6.666379 50 H 5.819316 7.088552 7.397802 8.456709 7.324530 21 22 23 24 25 21 H 0.000000 22 C 3.253107 0.000000 23 C 3.839141 1.438491 0.000000 24 C 5.171408 2.453518 1.356609 0.000000 25 C 6.210287 3.842951 2.531902 1.461389 0.000000 26 C 6.412532 4.647739 3.229045 2.554310 1.360571 27 C 5.854086 4.825193 3.487027 3.298884 2.595580 28 O 6.623676 5.971702 4.650672 4.501679 3.660729 29 O 4.734862 4.008037 2.897040 3.100250 3.023256 30 H 4.833325 4.709954 3.731098 4.062134 3.967480 31 H 7.428753 5.678432 4.256641 3.485581 2.093615 32 C 7.526357 4.842961 3.721947 2.483533 1.518065 33 H 7.556641 4.801388 3.820427 2.754385 2.167795 34 H 8.333990 5.833559 4.615144 3.436210 2.179438 35 H 7.914106 5.016595 4.088229 2.743161 2.159199 36 H 5.728479 2.647341 2.095745 1.091414 2.154975 37 H 3.516161 2.176609 1.083272 2.102613 2.780722 38 H 4.134848 1.090705 2.145373 2.643670 4.103097 39 H 3.843628 2.576952 4.012347 4.830741 6.284123 40 H 2.358275 4.074003 5.207317 6.466739 7.736772 41 C 5.709235 4.981948 6.333581 7.109527 8.500617 42 H 4.999351 4.248684 5.528967 6.370208 7.717431 43 H 6.153172 4.877273 6.213558 6.810614 8.208914 44 H 6.605504 5.943858 7.243068 7.989819 9.340406 45 H 7.371832 7.486190 8.891931 9.762693 11.185239 46 H 7.452900 6.976162 8.398566 9.095893 10.540853 47 H 7.077669 7.280139 8.695305 9.503992 10.959414 48 H 8.157719 8.567625 9.999986 10.864623 12.321857 49 H 6.650822 7.847785 9.204083 10.288989 11.688663 50 H 6.880337 8.159183 9.503253 10.549507 11.955639 26 27 28 29 30 26 C 0.000000 27 C 1.469882 0.000000 28 O 2.358982 1.219668 0.000000 29 O 2.414258 1.361758 2.244598 0.000000 30 H 3.199933 1.862683 2.230681 0.975602 0.000000 31 H 1.085864 2.101560 2.490613 3.315398 3.956971 32 C 2.461410 3.900625 4.793104 4.508935 5.432250 33 H 3.196603 4.600770 5.504153 5.142256 6.081465 34 H 2.564245 4.010061 4.667435 4.891353 5.732164 35 H 3.190528 4.534043 5.474416 4.979509 5.908429 36 H 3.412666 4.269712 5.467947 4.039874 4.987143 37 H 3.039588 2.975222 4.014467 2.394858 3.111742 38 H 5.111209 5.476815 6.671772 4.719035 5.476417 39 H 7.188755 7.330160 8.459144 6.362151 6.924455 40 H 8.241713 7.937051 8.822504 6.845960 7.073256 41 C 9.499962 9.777019 10.888577 8.919350 9.491631 42 H 8.674030 8.950579 10.037832 8.149047 8.731398 43 H 9.298834 9.682615 10.841234 8.860718 9.497877 44 H 10.363295 10.694428 11.796981 9.889295 10.473475 45 H 12.112533 12.225582 13.291471 11.228514 11.666647 46 H 11.555533 11.760244 12.887047 10.769936 11.274243 47 H 11.800690 11.736529 12.788655 10.570230 10.901577 48 H 13.181232 13.138343 14.180555 11.997544 12.326409 49 H 12.382130 12.178273 13.116257 11.032577 11.257679 50 H 12.593469 12.281501 13.198636 11.042276 11.189574 31 32 33 34 35 31 H 0.000000 32 C 2.587002 0.000000 33 H 3.340914 1.097328 0.000000 34 H 2.214704 1.092997 1.778312 0.000000 35 H 3.378788 1.098204 1.760873 1.774371 0.000000 36 H 4.230088 2.601337 2.780034 3.661708 2.450508 37 H 4.040671 4.124908 4.250263 4.848268 4.695049 38 H 6.103277 4.853914 4.786395 5.913740 4.803833 39 H 8.215244 7.063826 6.891220 8.125459 7.011793 40 H 9.273988 8.832569 8.667815 9.772770 9.083664 41 C 10.453638 9.032013 8.579765 10.095976 9.008815 42 H 9.610797 8.287271 7.804219 9.326497 8.370786 43 H 10.235640 8.625136 8.195241 9.706549 8.481699 44 H 11.281795 9.782155 9.240656 10.832238 9.776715 45 H 13.108447 11.801753 11.393048 12.871096 11.743576 46 H 12.549007 11.067560 10.725578 12.157457 10.860996 47 H 12.858429 11.728250 11.591748 12.799772 11.510922 48 H 14.229330 13.052456 12.811951 14.130485 12.887514 49 H 13.430021 12.589900 12.330100 13.620894 12.631905 50 H 13.670034 12.933037 12.813419 13.960488 12.891197 36 37 38 39 40 36 H 0.000000 37 H 3.054951 0.000000 38 H 2.368370 3.103238 0.000000 39 H 4.597452 4.673003 2.239577 0.000000 40 H 6.705030 5.241303 4.539413 3.056328 0.000000 41 C 6.791931 6.908286 4.643934 2.798496 3.901260 42 H 6.165262 6.028362 4.070439 2.491571 3.417691 43 H 6.338357 6.932833 4.312071 2.682551 4.594030 44 H 7.657962 7.791360 5.614354 3.882733 4.693795 45 H 9.463608 9.376517 7.202954 5.059171 5.099570 46 H 8.639211 9.048279 6.470380 4.430477 5.428873 47 H 9.162055 9.246076 6.907872 4.795995 5.178904 48 H 10.541693 10.498653 8.244915 6.044771 5.997304 49 H 10.210214 9.466221 7.843412 5.641217 4.382951 50 H 10.450913 9.791614 8.112975 5.966348 4.898236 41 42 43 44 45 41 C 0.000000 42 H 1.091266 0.000000 43 H 1.099552 1.771138 0.000000 44 H 1.099010 1.776713 1.756698 0.000000 45 H 2.828943 3.720460 3.414824 2.524817 0.000000 46 H 2.634417 3.705907 2.621491 2.687084 1.747726 47 H 4.202828 5.031065 4.305622 4.646666 3.059663 48 H 4.680854 5.590398 4.990391 4.733972 2.419983 49 H 4.440743 4.960417 5.204913 4.565002 2.642164 50 H 5.417832 5.979057 5.955802 5.771002 3.827252 46 47 48 49 50 46 H 0.000000 47 H 2.429374 0.000000 48 H 2.579385 1.759201 0.000000 49 H 3.750658 3.062926 2.505012 0.000000 50 H 4.310156 2.539992 2.490124 1.760733 0.000000 Stoichiometry C20H28O2 Framework group C1[X(C20H28O2)] Deg. of freedom 144 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 -5.793794 -0.668938 -0.313160 2 6 0 -5.950802 0.693072 -0.984544 3 6 0 -5.233136 1.751273 -0.148784 4 6 0 -3.848384 1.336080 0.305882 5 6 0 -3.408462 0.053317 0.243487 6 6 0 -4.317321 -1.117428 -0.204418 7 6 0 -4.268611 -2.279659 0.816716 8 1 0 -3.300633 -2.790971 0.827870 9 1 0 -4.483381 -1.927371 1.832569 10 1 0 -5.024709 -3.029811 0.555014 11 6 0 -3.824434 -1.651425 -1.570631 12 1 0 -3.915343 -0.894410 -2.357057 13 1 0 -2.770342 -1.945037 -1.520191 14 1 0 -4.407808 -2.529914 -1.874326 15 6 0 -2.026807 -0.328459 0.592361 16 6 0 -0.900757 0.295736 0.173365 17 6 0 0.466172 -0.086505 0.498628 18 6 0 0.683688 -1.273499 1.405199 19 1 0 1.739650 -1.482889 1.581083 20 1 0 0.205699 -1.112404 2.379536 21 1 0 0.232752 -2.177083 0.975688 22 6 0 1.485382 0.648891 -0.037965 23 6 0 2.899560 0.455385 0.140672 24 6 0 3.828145 1.265063 -0.427254 25 6 0 5.278211 1.230424 -0.249021 26 6 0 6.107570 0.164452 -0.084646 27 6 0 5.902515 -1.287986 -0.179134 28 8 0 6.791785 -2.088687 0.056803 29 8 0 4.676262 -1.712361 -0.592165 30 1 0 4.758806 -2.683140 -0.642882 31 1 0 7.155312 0.374720 0.108028 32 6 0 5.907434 2.611939 -0.252846 33 1 0 5.487594 3.236305 0.545922 34 1 0 6.992532 2.570753 -0.128312 35 1 0 5.691022 3.124663 -1.199594 36 1 0 3.464859 2.119935 -1.000316 37 1 0 3.237252 -0.362659 0.765370 38 1 0 1.205844 1.484127 -0.681298 39 1 0 -1.001041 1.157095 -0.485300 40 1 0 -1.914426 -1.226845 1.195085 41 6 0 -3.053475 2.490386 0.871692 42 1 0 -2.189609 2.169719 1.456303 43 1 0 -2.693899 3.160476 0.077527 44 1 0 -3.701055 3.101770 1.515643 45 1 0 -5.836563 2.000457 0.740132 46 1 0 -5.150377 2.693860 -0.710002 47 1 0 -5.526349 0.667649 -1.996459 48 1 0 -7.011274 0.950023 -1.096431 49 1 0 -6.225421 -0.612577 0.696836 50 1 0 -6.359634 -1.440776 -0.851147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6244743 0.0843832 0.0776828 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18261 -19.12169 -10.30794 -10.22030 -10.20691 Alpha occ. eigenvalues -- -10.19973 -10.19747 -10.19333 -10.19229 -10.19161 Alpha occ. eigenvalues -- -10.19006 -10.18997 -10.18979 -10.18868 -10.18734 Alpha occ. eigenvalues -- -10.18630 -10.18397 -10.17930 -10.17716 -10.17671 Alpha occ. eigenvalues -- -10.17480 -10.17065 -1.09039 -0.99564 -0.85098 Alpha occ. eigenvalues -- -0.83688 -0.82181 -0.78643 -0.78168 -0.75931 Alpha occ. eigenvalues -- -0.72675 -0.71668 -0.69433 -0.68260 -0.67985 Alpha occ. eigenvalues -- -0.67254 -0.63449 -0.61230 -0.59590 -0.57168 Alpha occ. eigenvalues -- -0.55612 -0.54630 -0.52827 -0.50359 -0.49025 Alpha occ. eigenvalues -- -0.47209 -0.47116 -0.46160 -0.45108 -0.44689 Alpha occ. eigenvalues -- -0.43514 -0.43261 -0.42881 -0.42356 -0.42281 Alpha occ. eigenvalues -- -0.42223 -0.42134 -0.40493 -0.39962 -0.39893 Alpha occ. eigenvalues -- -0.39444 -0.39242 -0.38407 -0.38163 -0.37275 Alpha occ. eigenvalues -- -0.36873 -0.36688 -0.35642 -0.35044 -0.34682 Alpha occ. eigenvalues -- -0.34212 -0.33990 -0.32824 -0.31836 -0.31048 Alpha occ. eigenvalues -- -0.30556 -0.29669 -0.28996 -0.26432 -0.26237 Alpha occ. eigenvalues -- -0.23236 -0.19340 Alpha virt. eigenvalues -- -0.07304 -0.02000 0.02435 0.06049 0.08000 Alpha virt. eigenvalues -- 0.08352 0.08795 0.09679 0.09991 0.10418 Alpha virt. eigenvalues -- 0.11357 0.11824 0.12183 0.12653 0.13309 Alpha virt. eigenvalues -- 0.13519 0.13931 0.15202 0.15340 0.16081 Alpha virt. eigenvalues -- 0.16223 0.17225 0.17423 0.17747 0.18023 Alpha virt. eigenvalues -- 0.18691 0.19134 0.19596 0.19980 0.20275 Alpha virt. eigenvalues -- 0.20746 0.20983 0.21530 0.22598 0.22920 Alpha virt. eigenvalues -- 0.23576 0.23791 0.24215 0.24502 0.25418 Alpha virt. eigenvalues -- 0.25726 0.26420 0.27855 0.28258 0.29012 Alpha virt. eigenvalues -- 0.31813 0.32546 0.34690 0.34938 0.37011 Alpha virt. eigenvalues -- 0.39064 0.41127 0.42988 0.43871 0.47215 Alpha virt. eigenvalues -- 0.48490 0.49440 0.50281 0.50510 0.50884 Alpha virt. eigenvalues -- 0.51865 0.52442 0.52609 0.53436 0.53830 Alpha virt. eigenvalues -- 0.54573 0.54677 0.56669 0.57540 0.58003 Alpha virt. eigenvalues -- 0.58176 0.58614 0.58843 0.60051 0.61062 Alpha virt. eigenvalues -- 0.61410 0.62774 0.63569 0.64150 0.64398 Alpha virt. eigenvalues -- 0.64809 0.65334 0.65933 0.66270 0.67443 Alpha virt. eigenvalues -- 0.67724 0.68770 0.70116 0.70138 0.71022 Alpha virt. eigenvalues -- 0.71822 0.72801 0.74064 0.74711 0.75168 Alpha virt. eigenvalues -- 0.75571 0.76914 0.77506 0.78393 0.78841 Alpha virt. eigenvalues -- 0.80058 0.80442 0.81668 0.82732 0.82962 Alpha virt. eigenvalues -- 0.83710 0.84010 0.84819 0.85554 0.86776 Alpha virt. eigenvalues -- 0.87222 0.87861 0.88074 0.88496 0.89124 Alpha virt. eigenvalues -- 0.89877 0.89964 0.90584 0.91265 0.91643 Alpha virt. eigenvalues -- 0.92360 0.92642 0.92844 0.93135 0.93568 Alpha virt. eigenvalues -- 0.94296 0.94847 0.95537 0.95630 0.96282 Alpha virt. eigenvalues -- 0.97542 0.97943 0.98585 0.98861 0.99093 Alpha virt. eigenvalues -- 1.00480 1.01729 1.01768 1.02509 1.03598 Alpha virt. eigenvalues -- 1.05206 1.05913 1.06911 1.07544 1.08887 Alpha virt. eigenvalues -- 1.09653 1.10849 1.11744 1.12495 1.14183 Alpha virt. eigenvalues -- 1.17934 1.18598 1.21046 1.22795 1.24527 Alpha virt. eigenvalues -- 1.25024 1.26845 1.29578 1.32087 1.32965 Alpha virt. eigenvalues -- 1.34227 1.34348 1.37292 1.38743 1.39909 Alpha virt. eigenvalues -- 1.41667 1.43290 1.44149 1.44657 1.46266 Alpha virt. eigenvalues -- 1.46627 1.47624 1.49824 1.54108 1.54906 Alpha virt. eigenvalues -- 1.56833 1.58229 1.59295 1.61394 1.61650 Alpha virt. eigenvalues -- 1.64143 1.65919 1.68459 1.69993 1.71289 Alpha virt. eigenvalues -- 1.71879 1.74765 1.75073 1.78021 1.80200 Alpha virt. eigenvalues -- 1.80704 1.80815 1.81289 1.82358 1.82635 Alpha virt. eigenvalues -- 1.84025 1.84249 1.84986 1.86192 1.87255 Alpha virt. eigenvalues -- 1.88641 1.89339 1.90471 1.91733 1.92014 Alpha virt. eigenvalues -- 1.92754 1.94033 1.94701 1.95807 1.97207 Alpha virt. eigenvalues -- 1.98207 1.99058 2.00624 2.00907 2.02135 Alpha virt. eigenvalues -- 2.02933 2.03886 2.04599 2.05834 2.06713 Alpha virt. eigenvalues -- 2.08681 2.09899 2.12367 2.13317 2.14464 Alpha virt. eigenvalues -- 2.16245 2.16768 2.18963 2.21086 2.22401 Alpha virt. eigenvalues -- 2.23233 2.23354 2.24357 2.25232 2.25618 Alpha virt. eigenvalues -- 2.27125 2.28032 2.29635 2.30267 2.30810 Alpha virt. eigenvalues -- 2.32610 2.33340 2.34833 2.35393 2.37175 Alpha virt. eigenvalues -- 2.38707 2.40769 2.41308 2.41437 2.44409 Alpha virt. eigenvalues -- 2.45083 2.46520 2.47507 2.48954 2.52286 Alpha virt. eigenvalues -- 2.53329 2.54385 2.55846 2.59207 2.61901 Alpha virt. eigenvalues -- 2.63499 2.65118 2.65620 2.67764 2.69343 Alpha virt. eigenvalues -- 2.70786 2.73433 2.73564 2.76316 2.79723 Alpha virt. eigenvalues -- 2.81322 2.85406 2.87084 2.90635 2.94087 Alpha virt. eigenvalues -- 2.99197 3.01564 3.07768 3.12612 3.14931 Alpha virt. eigenvalues -- 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0.000360 0.000008 0.000000 0.000000 24 C -0.050649 -0.005627 -0.000008 0.000000 0.000000 0.000000 25 C -0.007643 0.000304 0.000000 0.000000 0.000000 0.000000 26 C 0.003032 0.000004 0.000000 0.000000 0.000000 0.000000 27 C 0.000041 0.000000 0.000000 0.000000 0.000000 0.000000 28 O -0.000129 0.000000 0.000000 0.000000 0.000000 0.000000 29 O 0.009368 -0.000007 0.000000 0.000000 0.000000 0.000000 30 H 0.000120 0.000000 0.000000 0.000000 0.000000 0.000000 31 H -0.000033 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000099 -0.000006 0.000000 0.000000 0.000000 0.000000 33 H -0.000010 -0.000002 0.000000 0.000000 0.000000 0.000000 34 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000006 0.000001 0.000000 0.000000 0.000000 0.000000 36 H 0.006147 0.006663 0.000005 0.000000 0.000000 0.000000 37 H 0.579559 0.005180 0.000006 0.000000 0.000000 0.000000 38 H 0.005180 0.621874 0.008418 -0.000003 -0.000008 -0.000004 39 H 0.000006 0.008418 0.612034 0.006415 0.001469 -0.001404 40 H 0.000000 -0.000003 0.006415 0.602825 0.000281 -0.000087 41 C 0.000000 -0.000008 0.001469 0.000281 5.217478 0.358881 42 H 0.000000 -0.000004 -0.001404 -0.000087 0.358881 0.542683 43 H 0.000000 0.000010 0.000657 -0.000031 0.360083 -0.030123 44 H 0.000000 0.000000 0.000134 0.000036 0.365609 -0.024835 45 H 0.000000 0.000000 0.000005 0.000013 -0.000905 -0.000115 46 H 0.000000 0.000000 -0.000007 -0.000001 -0.003321 0.000042 47 H 0.000000 0.000000 0.000003 0.000001 -0.000016 -0.000001 48 H 0.000000 0.000000 0.000000 0.000000 -0.000159 0.000003 49 H 0.000000 0.000000 0.000000 -0.000011 -0.000092 0.000000 50 H 0.000000 0.000000 0.000000 -0.000006 0.000008 0.000000 43 44 45 46 47 48 1 C 0.000032 -0.000063 -0.005912 0.005516 -0.041094 -0.031551 2 C -0.000250 0.000368 -0.030034 -0.034757 0.377093 0.364749 3 C -0.000363 -0.002743 0.351470 0.368064 -0.039666 -0.030644 4 C -0.027397 -0.038159 -0.030436 -0.040668 -0.001776 0.003691 5 C -0.001306 -0.000528 -0.004379 0.001047 -0.000128 0.000676 6 C -0.000186 -0.000059 0.001155 0.000221 -0.005045 0.004022 7 C -0.000003 0.000011 0.000100 -0.000007 0.000154 -0.000138 8 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000003 9 H 0.000001 -0.000002 -0.000023 0.000002 0.000000 -0.000003 10 H 0.000000 0.000000 -0.000005 0.000000 -0.000008 -0.000010 11 C 0.000023 -0.000004 -0.000067 0.000087 0.001566 -0.000019 12 H -0.000004 0.000001 0.000014 -0.000028 0.005342 -0.000116 13 H 0.000001 0.000000 0.000000 0.000000 -0.000191 0.000003 14 H 0.000000 0.000000 0.000003 -0.000003 0.000157 -0.000014 15 C 0.001097 0.000323 -0.000325 -0.000084 -0.000161 0.000010 16 C -0.001526 0.000473 0.000014 -0.000027 0.000004 0.000000 17 C -0.000076 0.000006 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000021 -0.000001 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000657 0.000134 0.000005 -0.000007 0.000003 0.000000 40 H -0.000031 0.000036 0.000013 -0.000001 0.000001 0.000000 41 C 0.360083 0.365609 -0.000905 -0.003321 -0.000016 -0.000159 42 H -0.030123 -0.024835 -0.000115 0.000042 -0.000001 0.000003 43 H 0.582145 -0.037219 -0.000374 0.003798 0.000015 -0.000005 44 H -0.037219 0.586215 0.005117 -0.001157 0.000007 0.000003 45 H -0.000374 0.005117 0.608432 -0.041062 0.005554 -0.005472 46 H 0.003798 -0.001157 -0.041062 0.608470 -0.005459 -0.001264 47 H 0.000015 0.000007 0.005554 -0.005459 0.599278 -0.037120 48 H -0.000005 0.000003 -0.005472 -0.001264 -0.037120 0.609474 49 H 0.000003 -0.000006 0.003914 0.000109 0.005965 -0.003835 50 H 0.000000 0.000000 -0.000107 -0.000161 -0.003172 -0.003383 49 50 1 C 0.367612 0.360009 2 C -0.043098 -0.032076 3 C -0.004647 0.004925 4 C 0.000448 0.000473 5 C -0.002987 0.004453 6 C -0.037988 -0.031191 7 C -0.006648 -0.004306 8 H 0.000141 -0.000188 9 H 0.005225 -0.000130 10 H -0.000212 0.004712 11 C 0.006173 -0.007644 12 H -0.000027 0.000027 13 H -0.000193 0.000052 14 H 0.000011 0.004612 15 C -0.000100 -0.000120 16 C 0.000001 0.000001 17 C 0.000000 0.000000 18 C 0.000000 0.000000 19 H 0.000000 0.000000 20 H 0.000000 0.000000 21 H 0.000000 0.000000 22 C 0.000000 0.000000 23 C 0.000000 0.000000 24 C 0.000000 0.000000 25 C 0.000000 0.000000 26 C 0.000000 0.000000 27 C 0.000000 0.000000 28 O 0.000000 0.000000 29 O 0.000000 0.000000 30 H 0.000000 0.000000 31 H 0.000000 0.000000 32 C 0.000000 0.000000 33 H 0.000000 0.000000 34 H 0.000000 0.000000 35 H 0.000000 0.000000 36 H 0.000000 0.000000 37 H 0.000000 0.000000 38 H 0.000000 0.000000 39 H 0.000000 0.000000 40 H -0.000011 -0.000006 41 C -0.000092 0.000008 42 H 0.000000 0.000000 43 H 0.000003 0.000000 44 H -0.000006 0.000000 45 H 0.003914 -0.000107 46 H 0.000109 -0.000161 47 H 0.005965 -0.003172 48 H -0.003835 -0.003383 49 H 0.617448 -0.036833 50 H -0.036833 0.612519 Mulliken charges: 1 1 C -0.269251 2 C -0.272167 3 C -0.322834 4 C 0.100342 5 C 0.089513 6 C 0.041748 7 C -0.458824 8 H 0.141413 9 H 0.144977 10 H 0.142464 11 C -0.445774 12 H 0.144990 13 H 0.147188 14 H 0.136210 15 C -0.207976 16 C -0.148718 17 C 0.184190 18 C -0.537903 19 H 0.164653 20 H 0.165896 21 H 0.163958 22 C -0.206536 23 C -0.063280 24 C -0.190257 25 C 0.184223 26 C -0.251380 27 C 0.562586 28 O -0.487786 29 O -0.585184 30 H 0.402433 31 H 0.146654 32 C -0.523796 33 H 0.169132 34 H 0.164556 35 H 0.165049 36 H 0.125121 37 H 0.145445 38 H 0.121364 39 H 0.128673 40 H 0.132426 41 C -0.517784 42 H 0.165770 43 H 0.150976 44 H 0.146475 45 H 0.143424 46 H 0.140649 47 H 0.138693 48 H 0.131101 49 H 0.129630 50 H 0.127526 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012094 2 C -0.002373 3 C -0.038760 4 C 0.100342 5 C 0.089513 6 C 0.041748 7 C -0.029970 11 C -0.017385 15 C -0.075550 16 C -0.020045 17 C 0.184190 18 C -0.043396 22 C -0.085172 23 C 0.082165 24 C -0.065136 25 C 0.184223 26 C -0.104726 27 C 0.562586 28 O -0.487786 29 O -0.182750 32 C -0.025059 41 C -0.054562 Electronic spatial extent (au): = 13480.4833 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6400 Y= 1.7646 Z= -0.0853 Tot= 4.0461 Quadrupole moment (field-independent basis, Debye-Ang): XX= -154.0984 YY= -127.4030 ZZ= -134.5942 XY= 14.6160 XZ= -1.8056 YZ= -1.5475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3999 YY= 11.2955 ZZ= 4.1043 XY= 14.6160 XZ= -1.8056 YZ= -1.5475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -205.1408 YYY= -15.3411 ZZZ= -0.8836 XYY= 11.1832 XXY= 125.6627 XXZ= -17.6222 XZZ= 13.1219 YZZ= -5.7522 YYZ= -10.9266 XYZ= 2.7188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17029.6876 YYYY= -1940.4875 ZZZZ= -591.5335 XXXY= 853.5633 XXXZ= -105.0706 YYYX= -68.2922 YYYZ= 16.5604 ZZZX= -11.0483 ZZZY= -2.2383 XXYY= -2968.1647 XXZZ= -2701.9308 YYZZ= -425.5455 XXYZ= 44.6217 YYXZ= -42.5777 ZZXY= -40.3058 N-N= 1.680460204459D+03 E-N=-5.516857015501D+03 KE= 9.203950714687D+02 1\1\GINC-COMPUTE-0-3\FOpt\RB3LYP\6-31G(d)\C20H28O2\BESSELMAN\20-May-20 19\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C20H28O2 isotretin oin\\0,1\C,-0.0794181776,-0.1798733243,0.0491423571\C,0.2069627703,-0. 4353786841,1.5267016419\C,1.7175356195,-0.4337412489,1.7536321567\C,2. 4365929193,0.715683825,1.0765635755\C,1.8550968376,1.4855771854,0.1215 598105\C,0.439005421,1.1954407747,-0.4332344986\C,0.4454502867,1.16228 06939,-1.9807247238\H,0.6186844119,2.1486575327,-2.4229863112\H,1.2102 400956,0.4752074823,-2.3617994583\H,-0.5290790927,0.8143520326,-2.3442 359351\C,-0.5266549628,2.3149662612,0.0237008838\H,-0.6383360654,2.332 5579484,1.1132057025\H,-0.1586528964,3.3000854808,-0.2828543618\H,-1.5 206793263,2.170791645,-0.4183707204\C,2.5233830434,2.6645782154,-0.461 351983\C,3.1588598378,3.6397959355,0.2302303148\C,3.8044098566,4.81534 06694,-0.3370065938\C,3.8029874236,4.9819995582,-1.8371279354\H,4.3029 904536,5.8956849534,-2.1611829048\H,4.3018534618,4.1346195355,-2.32378 74452\H,2.7760684925,5.0103410207,-2.2230280241\C,4.377126417,5.712144 4066,0.5204717992\C,5.060683269,6.9337861974,0.1894179605\C,5.61295424 68,7.7427539438,1.1280105169\C,6.4067371936,8.9513402557,0.9161502209\ C,6.2875737211,9.9118391243,-0.0400895746\C,5.2751386732,10.1775637506 ,-1.0720383468\O,5.3870581593,11.0877964345,-1.8761157397\O,4.16688830 22,9.3862723587,-1.0672774935\H,3.6040086362,9.7511655472,-1.775668594 6\H,7.0407805994,10.6938427082,-0.055908127\C,7.5177331618,9.115487137 5,1.937553071\H,8.2020856625,8.2580321977,1.9138384974\H,8.0970156088, 10.027653968,1.7731554244\H,7.0979067082,9.1550113495,2.9515725992\H,5 .5665028893,7.4104333904,2.1665622395\H,5.1500454033,7.2130225003,-0.8 53423772\H,4.3137116603,5.4863137031,1.5856557507\H,3.1870799644,3.569 5481643,1.3165565923\H,2.4428346912,2.7778500549,-1.5400939751\C,3.864 9582199,0.86426649,1.5478809243\H,4.4733419547,1.480085371,0.883428187 5\H,3.9140952528,1.3035764105,2.5546609437\H,4.331251728,-0.1278701729 ,1.6257211591\H,2.1520785976,-1.3819950712,1.3953388909\H,1.9449836062 ,-0.4049956978,2.8296088624\H,-0.2625397726,0.3418426684,2.1433644545\ H,-0.2256322191,-1.3915792134,1.8455817713\H,0.4035336357,-0.971306828 6,-0.542431773\H,-1.1549876401,-0.2463679835,-0.1607852391\\Version=EM 64L-G09RevD.01\State=1-A\HF=-929.3994876\RMSD=5.404e-09\RMSF=2.713e-06 \Dipole=-0.3039137,-1.4351216,0.6181035\Quadrupole=5.9494497,-12.30501 94,6.3555696,-2.9137977,6.71504,7.7129471\PG=C01 [X(C20H28O2)]\\@ IF MATHEMATICALLY YOU END UP WITH THE INCORRECT ANSWER, TRY MULTIPLYING BY THE PAGE NUMBER. Job cpu time: 0 days 3 hours 17 minutes 59.6 seconds. File lengths (MBytes): RWF= 95 Int= 0 D2E= 0 Chk= 12 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 06:38:51 2019. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/6-31G(d) Freq -------------------------------------------------------------------- 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=1,6=6,7=1,11=2,14=-4,16=1,25=1,30=1,70=2,71=2,74=-5,116=1,140=1/1,2,3; 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; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "/scratch/webmo-13362/379053/Gau-2543.chk" --------------------- C20H28O2 isotretinoin --------------------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0794181776,-0.1798733243,0.0491423571 C,0,0.2069627703,-0.4353786841,1.5267016419 C,0,1.7175356195,-0.4337412489,1.7536321567 C,0,2.4365929193,0.715683825,1.0765635755 C,0,1.8550968376,1.4855771854,0.1215598105 C,0,0.439005421,1.1954407747,-0.4332344986 C,0,0.4454502867,1.1622806939,-1.9807247238 H,0,0.6186844119,2.1486575327,-2.4229863112 H,0,1.2102400956,0.4752074823,-2.3617994583 H,0,-0.5290790927,0.8143520326,-2.3442359351 C,0,-0.5266549628,2.3149662612,0.0237008838 H,0,-0.6383360654,2.3325579484,1.1132057025 H,0,-0.1586528964,3.3000854808,-0.2828543618 H,0,-1.5206793263,2.170791645,-0.4183707204 C,0,2.5233830434,2.6645782154,-0.461351983 C,0,3.1588598378,3.6397959355,0.2302303148 C,0,3.8044098566,4.8153406694,-0.3370065938 C,0,3.8029874236,4.9819995582,-1.8371279354 H,0,4.3029904536,5.8956849534,-2.1611829048 H,0,4.3018534618,4.1346195355,-2.3237874452 H,0,2.7760684925,5.0103410207,-2.2230280241 C,0,4.377126417,5.7121444066,0.5204717992 C,0,5.060683269,6.9337861974,0.1894179605 C,0,5.6129542468,7.7427539438,1.1280105169 C,0,6.4067371936,8.9513402557,0.9161502209 C,0,6.2875737211,9.9118391243,-0.0400895746 C,0,5.2751386732,10.1775637506,-1.0720383468 O,0,5.3870581593,11.0877964345,-1.8761157397 O,0,4.1668883022,9.3862723587,-1.0672774935 H,0,3.6040086362,9.7511655472,-1.7756685946 H,0,7.0407805994,10.6938427082,-0.055908127 C,0,7.5177331618,9.1154871375,1.937553071 H,0,8.2020856625,8.2580321977,1.9138384974 H,0,8.0970156088,10.027653968,1.7731554244 H,0,7.0979067082,9.1550113495,2.9515725992 H,0,5.5665028893,7.4104333904,2.1665622395 H,0,5.1500454033,7.2130225003,-0.853423772 H,0,4.3137116603,5.4863137031,1.5856557507 H,0,3.1870799644,3.5695481643,1.3165565923 H,0,2.4428346912,2.7778500549,-1.5400939751 C,0,3.8649582199,0.86426649,1.5478809243 H,0,4.4733419547,1.480085371,0.8834281875 H,0,3.9140952528,1.3035764105,2.5546609437 H,0,4.331251728,-0.1278701729,1.6257211591 H,0,2.1520785976,-1.3819950712,1.3953388909 H,0,1.9449836062,-0.4049956978,2.8296088624 H,0,-0.2625397726,0.3418426684,2.1433644545 H,0,-0.2256322191,-1.3915792134,1.8455817713 H,0,0.4035336357,-0.9713068286,-0.542431773 H,0,-1.1549876401,-0.2463679835,-0.1607852391 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5266 calculate D2E/DX2 analytically ! ! R2 R(1,6) 1.5469 calculate D2E/DX2 analytically ! ! R3 R(1,49) 1.0998 calculate D2E/DX2 analytically ! ! R4 R(1,50) 1.0979 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.5275 calculate D2E/DX2 analytically ! ! R6 R(2,47) 1.0976 calculate D2E/DX2 analytically ! ! R7 R(2,48) 1.0969 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.5155 calculate D2E/DX2 analytically ! ! R9 R(3,45) 1.1029 calculate D2E/DX2 analytically ! ! R10 R(3,46) 1.1001 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.3575 calculate D2E/DX2 analytically ! ! R12 R(4,41) 1.5114 calculate D2E/DX2 analytically ! ! R13 R(5,6) 1.5483 calculate D2E/DX2 analytically ! ! R14 R(5,15) 1.4753 calculate D2E/DX2 analytically ! ! R15 R(6,7) 1.5479 calculate D2E/DX2 analytically ! ! R16 R(6,11) 1.5475 calculate D2E/DX2 analytically ! ! R17 R(7,8) 1.0948 calculate D2E/DX2 analytically ! ! R18 R(7,9) 1.0964 calculate D2E/DX2 analytically ! ! R19 R(7,10) 1.0968 calculate D2E/DX2 analytically ! ! R20 R(11,12) 1.0954 calculate D2E/DX2 analytically ! ! R21 R(11,13) 1.0954 calculate D2E/DX2 analytically ! ! R22 R(11,14) 1.0974 calculate D2E/DX2 analytically ! ! R23 R(15,16) 1.3539 calculate D2E/DX2 analytically ! ! R24 R(15,40) 1.0877 calculate D2E/DX2 analytically ! ! R25 R(16,17) 1.4562 calculate D2E/DX2 analytically ! ! R26 R(16,39) 1.089 calculate D2E/DX2 analytically ! ! R27 R(17,18) 1.5094 calculate D2E/DX2 analytically ! ! R28 R(17,22) 1.3666 calculate D2E/DX2 analytically ! ! R29 R(18,19) 1.0908 calculate D2E/DX2 analytically ! ! R30 R(18,20) 1.0972 calculate D2E/DX2 analytically ! ! R31 R(18,21) 1.0974 calculate D2E/DX2 analytically ! ! R32 R(22,23) 1.4385 calculate D2E/DX2 analytically ! ! R33 R(22,38) 1.0907 calculate D2E/DX2 analytically ! ! R34 R(23,24) 1.3566 calculate D2E/DX2 analytically ! ! R35 R(23,37) 1.0833 calculate D2E/DX2 analytically ! ! R36 R(24,25) 1.4614 calculate D2E/DX2 analytically ! ! R37 R(24,36) 1.0914 calculate D2E/DX2 analytically ! ! R38 R(25,26) 1.3606 calculate D2E/DX2 analytically ! ! R39 R(25,32) 1.5181 calculate D2E/DX2 analytically ! ! R40 R(26,27) 1.4699 calculate D2E/DX2 analytically ! ! R41 R(26,31) 1.0859 calculate D2E/DX2 analytically ! ! R42 R(27,28) 1.2197 calculate D2E/DX2 analytically ! ! R43 R(27,29) 1.3618 calculate D2E/DX2 analytically ! ! R44 R(29,30) 0.9756 calculate D2E/DX2 analytically ! ! R45 R(32,33) 1.0973 calculate D2E/DX2 analytically ! ! R46 R(32,34) 1.093 calculate D2E/DX2 analytically ! ! R47 R(32,35) 1.0982 calculate D2E/DX2 analytically ! ! R48 R(41,42) 1.0913 calculate D2E/DX2 analytically ! ! R49 R(41,43) 1.0996 calculate D2E/DX2 analytically ! ! R50 R(41,44) 1.099 calculate D2E/DX2 analytically ! ! A1 A(2,1,6) 112.8146 calculate D2E/DX2 analytically ! ! A2 A(2,1,49) 108.5296 calculate D2E/DX2 analytically ! ! A3 A(2,1,50) 111.0214 calculate D2E/DX2 analytically ! ! A4 A(6,1,49) 108.9589 calculate D2E/DX2 analytically ! ! A5 A(6,1,50) 108.8169 calculate D2E/DX2 analytically ! ! A6 A(49,1,50) 106.4851 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 109.2156 calculate D2E/DX2 analytically ! ! A8 A(1,2,47) 110.1827 calculate D2E/DX2 analytically ! ! A9 A(1,2,48) 110.6892 calculate D2E/DX2 analytically ! ! A10 A(3,2,47) 109.8022 calculate D2E/DX2 analytically ! ! A11 A(3,2,48) 110.3501 calculate D2E/DX2 analytically ! ! A12 A(47,2,48) 106.574 calculate D2E/DX2 analytically ! ! A13 A(2,3,4) 113.8068 calculate D2E/DX2 analytically ! ! A14 A(2,3,45) 109.9039 calculate D2E/DX2 analytically ! ! A15 A(2,3,46) 110.4738 calculate D2E/DX2 analytically ! ! A16 A(4,3,45) 108.6646 calculate D2E/DX2 analytically ! ! A17 A(4,3,46) 108.6054 calculate D2E/DX2 analytically ! ! A18 A(45,3,46) 104.9953 calculate D2E/DX2 analytically ! ! A19 A(3,4,5) 122.7652 calculate D2E/DX2 analytically ! ! A20 A(3,4,41) 112.5595 calculate D2E/DX2 analytically ! ! A21 A(5,4,41) 124.6402 calculate D2E/DX2 analytically ! ! A22 A(4,5,6) 122.5181 calculate D2E/DX2 analytically ! ! A23 A(4,5,15) 122.4902 calculate D2E/DX2 analytically ! ! A24 A(6,5,15) 114.9913 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 111.1849 calculate D2E/DX2 analytically ! ! A26 A(1,6,7) 107.104 calculate D2E/DX2 analytically ! ! A27 A(1,6,11) 109.9985 calculate D2E/DX2 analytically ! ! A28 A(5,6,7) 111.0045 calculate D2E/DX2 analytically ! ! A29 A(5,6,11) 109.2302 calculate D2E/DX2 analytically ! ! A30 A(7,6,11) 108.2587 calculate D2E/DX2 analytically ! ! A31 A(6,7,8) 112.6582 calculate D2E/DX2 analytically ! ! A32 A(6,7,9) 111.3338 calculate D2E/DX2 analytically ! ! A33 A(6,7,10) 109.5394 calculate D2E/DX2 analytically ! ! A34 A(8,7,9) 108.2892 calculate D2E/DX2 analytically ! ! A35 A(8,7,10) 107.0093 calculate D2E/DX2 analytically ! ! A36 A(9,7,10) 107.806 calculate D2E/DX2 analytically ! ! A37 A(6,11,12) 111.6508 calculate D2E/DX2 analytically ! ! A38 A(6,11,13) 110.9989 calculate D2E/DX2 analytically ! ! A39 A(6,11,14) 110.5636 calculate D2E/DX2 analytically ! ! A40 A(12,11,13) 107.3481 calculate D2E/DX2 analytically ! ! A41 A(12,11,14) 108.0856 calculate D2E/DX2 analytically ! ! A42 A(13,11,14) 108.0426 calculate D2E/DX2 analytically ! ! A43 A(5,15,16) 125.9031 calculate D2E/DX2 analytically ! ! A44 A(5,15,40) 116.2036 calculate D2E/DX2 analytically ! ! A45 A(16,15,40) 117.7976 calculate D2E/DX2 analytically ! ! A46 A(15,16,17) 126.1978 calculate D2E/DX2 analytically ! ! A47 A(15,16,39) 118.3759 calculate D2E/DX2 analytically ! ! A48 A(17,16,39) 115.4162 calculate D2E/DX2 analytically ! ! A49 A(16,17,18) 118.4168 calculate D2E/DX2 analytically ! ! A50 A(16,17,22) 118.1087 calculate D2E/DX2 analytically ! ! A51 A(18,17,22) 123.4742 calculate D2E/DX2 analytically ! ! A52 A(17,18,19) 112.788 calculate D2E/DX2 analytically ! ! A53 A(17,18,20) 110.8022 calculate D2E/DX2 analytically ! ! A54 A(17,18,21) 110.6852 calculate D2E/DX2 analytically ! ! A55 A(19,18,20) 107.8629 calculate D2E/DX2 analytically ! ! A56 A(19,18,21) 107.6284 calculate D2E/DX2 analytically ! ! A57 A(20,18,21) 106.8253 calculate D2E/DX2 analytically ! ! A58 A(17,22,23) 127.7384 calculate D2E/DX2 analytically ! ! A59 A(17,22,38) 116.9069 calculate D2E/DX2 analytically ! ! A60 A(23,22,38) 115.3547 calculate D2E/DX2 analytically ! ! A61 A(22,23,24) 122.7276 calculate D2E/DX2 analytically ! ! A62 A(22,23,37) 118.6634 calculate D2E/DX2 analytically ! ! A63 A(24,23,37) 118.6037 calculate D2E/DX2 analytically ! ! A64 A(23,24,25) 127.878 calculate D2E/DX2 analytically ! ! A65 A(23,24,36) 117.3523 calculate D2E/DX2 analytically ! ! A66 A(25,24,36) 114.386 calculate D2E/DX2 analytically ! ! A67 A(24,25,26) 129.6539 calculate D2E/DX2 analytically ! ! A68 A(24,25,32) 112.9173 calculate D2E/DX2 analytically ! ! A69 A(26,25,32) 117.4288 calculate D2E/DX2 analytically ! ! A70 A(25,26,27) 132.9511 calculate D2E/DX2 analytically ! ! A71 A(25,26,31) 117.2511 calculate D2E/DX2 analytically ! ! A72 A(27,26,31) 109.7159 calculate D2E/DX2 analytically ! ! A73 A(26,27,28) 122.3135 calculate D2E/DX2 analytically ! ! A74 A(26,27,29) 116.9401 calculate D2E/DX2 analytically ! ! A75 A(28,27,29) 120.7066 calculate D2E/DX2 analytically ! ! A76 A(27,29,30) 104.4583 calculate D2E/DX2 analytically ! ! A77 A(25,32,33) 110.9399 calculate D2E/DX2 analytically ! ! A78 A(25,32,34) 112.1428 calculate D2E/DX2 analytically ! ! A79 A(25,32,35) 110.2045 calculate D2E/DX2 analytically ! ! A80 A(33,32,34) 108.5626 calculate D2E/DX2 analytically ! ! A81 A(33,32,35) 106.6479 calculate D2E/DX2 analytically ! ! A82 A(34,32,35) 108.1468 calculate D2E/DX2 analytically ! ! A83 A(4,41,42) 113.108 calculate D2E/DX2 analytically ! ! A84 A(4,41,43) 111.5327 calculate D2E/DX2 analytically ! ! A85 A(4,41,44) 109.5303 calculate D2E/DX2 analytically ! ! A86 A(42,41,43) 107.8865 calculate D2E/DX2 analytically ! ! A87 A(42,41,44) 108.4227 calculate D2E/DX2 analytically ! ! A88 A(43,41,44) 106.0735 calculate D2E/DX2 analytically ! ! D1 D(6,1,2,3) -61.6245 calculate D2E/DX2 analytically ! ! D2 D(6,1,2,47) 59.0627 calculate D2E/DX2 analytically ! ! D3 D(6,1,2,48) 176.6878 calculate D2E/DX2 analytically ! ! D4 D(49,1,2,3) 59.2212 calculate D2E/DX2 analytically ! ! D5 D(49,1,2,47) 179.9085 calculate D2E/DX2 analytically ! ! D6 D(49,1,2,48) -62.4664 calculate D2E/DX2 analytically ! ! D7 D(50,1,2,3) 175.9279 calculate D2E/DX2 analytically ! ! D8 D(50,1,2,47) -63.3849 calculate D2E/DX2 analytically ! ! D9 D(50,1,2,48) 54.2402 calculate D2E/DX2 analytically ! ! D10 D(2,1,6,5) 43.1395 calculate D2E/DX2 analytically ! ! D11 D(2,1,6,7) 164.5705 calculate D2E/DX2 analytically ! ! D12 D(2,1,6,11) -77.9888 calculate D2E/DX2 analytically ! ! D13 D(49,1,6,5) -77.4612 calculate D2E/DX2 analytically ! ! D14 D(49,1,6,7) 43.9698 calculate D2E/DX2 analytically ! ! D15 D(49,1,6,11) 161.4106 calculate D2E/DX2 analytically ! ! D16 D(50,1,6,5) 166.8144 calculate D2E/DX2 analytically ! ! D17 D(50,1,6,7) -71.7546 calculate D2E/DX2 analytically ! ! D18 D(50,1,6,11) 45.6861 calculate D2E/DX2 analytically ! ! D19 D(1,2,3,4) 45.7167 calculate D2E/DX2 analytically ! ! D20 D(1,2,3,45) -76.4075 calculate D2E/DX2 analytically ! ! D21 D(1,2,3,46) 168.1936 calculate D2E/DX2 analytically ! ! D22 D(47,2,3,4) -75.2027 calculate D2E/DX2 analytically ! ! D23 D(47,2,3,45) 162.673 calculate D2E/DX2 analytically ! ! D24 D(47,2,3,46) 47.2742 calculate D2E/DX2 analytically ! ! D25 D(48,2,3,4) 167.6091 calculate D2E/DX2 analytically ! ! D26 D(48,2,3,45) 45.4849 calculate D2E/DX2 analytically ! ! D27 D(48,2,3,46) -69.914 calculate D2E/DX2 analytically ! ! D28 D(2,3,4,5) -14.1654 calculate D2E/DX2 analytically ! ! D29 D(2,3,4,41) 167.8967 calculate D2E/DX2 analytically ! ! D30 D(45,3,4,5) 108.6404 calculate D2E/DX2 analytically ! ! D31 D(45,3,4,41) -69.2975 calculate D2E/DX2 analytically ! ! D32 D(46,3,4,5) -137.664 calculate D2E/DX2 analytically ! ! D33 D(46,3,4,41) 44.3981 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) -4.4472 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,15) 175.303 calculate D2E/DX2 analytically ! ! D36 D(41,4,5,6) 173.2381 calculate D2E/DX2 analytically ! ! D37 D(41,4,5,15) -7.0117 calculate D2E/DX2 analytically ! ! D38 D(3,4,41,42) 163.4032 calculate D2E/DX2 analytically ! ! D39 D(3,4,41,43) -74.7709 calculate D2E/DX2 analytically ! ! D40 D(3,4,41,44) 42.3438 calculate D2E/DX2 analytically ! ! D41 D(5,4,41,42) -14.4892 calculate D2E/DX2 analytically ! ! D42 D(5,4,41,43) 107.3368 calculate D2E/DX2 analytically ! ! D43 D(5,4,41,44) -135.5485 calculate D2E/DX2 analytically ! ! D44 D(4,5,6,1) -9.9991 calculate D2E/DX2 analytically ! ! D45 D(4,5,6,7) -129.1219 calculate D2E/DX2 analytically ! ! D46 D(4,5,6,11) 111.5786 calculate D2E/DX2 analytically ! ! D47 D(15,5,6,1) 170.2334 calculate D2E/DX2 analytically ! ! D48 D(15,5,6,7) 51.1106 calculate D2E/DX2 analytically ! ! D49 D(15,5,6,11) -68.189 calculate D2E/DX2 analytically ! ! D50 D(4,5,15,16) -46.8939 calculate D2E/DX2 analytically ! ! D51 D(4,5,15,40) 136.759 calculate D2E/DX2 analytically ! ! D52 D(6,5,15,16) 132.8737 calculate D2E/DX2 analytically ! ! D53 D(6,5,15,40) -43.4734 calculate D2E/DX2 analytically ! ! D54 D(1,6,7,8) 169.3239 calculate D2E/DX2 analytically ! ! D55 D(1,6,7,9) -68.7977 calculate D2E/DX2 analytically ! ! D56 D(1,6,7,10) 50.3432 calculate D2E/DX2 analytically ! ! D57 D(5,6,7,8) -69.1314 calculate D2E/DX2 analytically ! ! D58 D(5,6,7,9) 52.7469 calculate D2E/DX2 analytically ! ! D59 D(5,6,7,10) 171.8879 calculate D2E/DX2 analytically ! ! D60 D(11,6,7,8) 50.7486 calculate D2E/DX2 analytically ! ! D61 D(11,6,7,9) 172.627 calculate D2E/DX2 analytically ! ! D62 D(11,6,7,10) -68.232 calculate D2E/DX2 analytically ! ! D63 D(1,6,11,12) 58.509 calculate D2E/DX2 analytically ! ! D64 D(1,6,11,13) 178.2447 calculate D2E/DX2 analytically ! ! D65 D(1,6,11,14) -61.8655 calculate D2E/DX2 analytically ! ! D66 D(5,6,11,12) -63.7838 calculate D2E/DX2 analytically ! ! D67 D(5,6,11,13) 55.9519 calculate D2E/DX2 analytically ! ! D68 D(5,6,11,14) 175.8417 calculate D2E/DX2 analytically ! ! D69 D(7,6,11,12) 175.2298 calculate D2E/DX2 analytically ! ! D70 D(7,6,11,13) -65.0346 calculate D2E/DX2 analytically ! ! D71 D(7,6,11,14) 54.8553 calculate D2E/DX2 analytically ! ! D72 D(5,15,16,17) -179.0924 calculate D2E/DX2 analytically ! ! D73 D(5,15,16,39) -0.3097 calculate D2E/DX2 analytically ! ! D74 D(40,15,16,17) -2.7976 calculate D2E/DX2 analytically ! ! D75 D(40,15,16,39) 175.9852 calculate D2E/DX2 analytically ! ! D76 D(15,16,17,18) -1.08 calculate D2E/DX2 analytically ! ! D77 D(15,16,17,22) 178.7464 calculate D2E/DX2 analytically ! ! D78 D(39,16,17,18) -179.8943 calculate D2E/DX2 analytically ! ! D79 D(39,16,17,22) -0.0678 calculate D2E/DX2 analytically ! ! D80 D(16,17,18,19) 179.5378 calculate D2E/DX2 analytically ! ! D81 D(16,17,18,20) -59.4302 calculate D2E/DX2 analytically ! ! D82 D(16,17,18,21) 58.8913 calculate D2E/DX2 analytically ! ! D83 D(22,17,18,19) -0.2786 calculate D2E/DX2 analytically ! ! D84 D(22,17,18,20) 120.7533 calculate D2E/DX2 analytically ! ! D85 D(22,17,18,21) -120.9252 calculate D2E/DX2 analytically ! ! D86 D(16,17,22,23) -179.853 calculate D2E/DX2 analytically ! ! D87 D(16,17,22,38) 0.0577 calculate D2E/DX2 analytically ! ! D88 D(18,17,22,23) -0.0359 calculate D2E/DX2 analytically ! ! D89 D(18,17,22,38) 179.8747 calculate D2E/DX2 analytically ! ! D90 D(17,22,23,24) -178.9141 calculate D2E/DX2 analytically ! ! D91 D(17,22,23,37) 0.2374 calculate D2E/DX2 analytically ! ! D92 D(38,22,23,24) 1.174 calculate D2E/DX2 analytically ! ! D93 D(38,22,23,37) -179.6744 calculate D2E/DX2 analytically ! ! D94 D(22,23,24,25) 175.3911 calculate D2E/DX2 analytically ! ! D95 D(22,23,24,36) 2.949 calculate D2E/DX2 analytically ! ! D96 D(37,23,24,25) -3.7609 calculate D2E/DX2 analytically ! ! D97 D(37,23,24,36) -176.2031 calculate D2E/DX2 analytically ! ! D98 D(23,24,25,26) 35.8217 calculate D2E/DX2 analytically ! ! D99 D(23,24,25,32) -144.0897 calculate D2E/DX2 analytically ! ! D100 D(36,24,25,26) -151.5477 calculate D2E/DX2 analytically ! ! D101 D(36,24,25,32) 28.5409 calculate D2E/DX2 analytically ! ! D102 D(24,25,26,27) 8.2753 calculate D2E/DX2 analytically ! ! D103 D(24,25,26,31) -175.4112 calculate D2E/DX2 analytically ! ! D104 D(32,25,26,27) -171.8167 calculate D2E/DX2 analytically ! ! D105 D(32,25,26,31) 4.4968 calculate D2E/DX2 analytically ! ! D106 D(24,25,32,33) 58.9643 calculate D2E/DX2 analytically ! ! D107 D(24,25,32,34) -179.4544 calculate D2E/DX2 analytically ! ! D108 D(24,25,32,35) -58.92 calculate D2E/DX2 analytically ! ! D109 D(26,25,32,33) -120.9588 calculate D2E/DX2 analytically ! ! D110 D(26,25,32,34) 0.6224 calculate D2E/DX2 analytically ! ! D111 D(26,25,32,35) 121.1569 calculate D2E/DX2 analytically ! ! D112 D(25,26,27,28) -177.3538 calculate D2E/DX2 analytically ! ! D113 D(25,26,27,29) 4.926 calculate D2E/DX2 analytically ! ! D114 D(31,26,27,28) 6.1274 calculate D2E/DX2 analytically ! ! D115 D(31,26,27,29) -171.5928 calculate D2E/DX2 analytically ! ! D116 D(26,27,29,30) 176.5357 calculate D2E/DX2 analytically ! ! D117 D(28,27,29,30) -1.2234 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 -0.079418 -0.179873 0.049142 2 6 0 0.206963 -0.435379 1.526702 3 6 0 1.717536 -0.433741 1.753632 4 6 0 2.436593 0.715684 1.076564 5 6 0 1.855097 1.485577 0.121560 6 6 0 0.439005 1.195441 -0.433234 7 6 0 0.445450 1.162281 -1.980725 8 1 0 0.618684 2.148658 -2.422986 9 1 0 1.210240 0.475207 -2.361799 10 1 0 -0.529079 0.814352 -2.344236 11 6 0 -0.526655 2.314966 0.023701 12 1 0 -0.638336 2.332558 1.113206 13 1 0 -0.158653 3.300085 -0.282854 14 1 0 -1.520679 2.170792 -0.418371 15 6 0 2.523383 2.664578 -0.461352 16 6 0 3.158860 3.639796 0.230230 17 6 0 3.804410 4.815341 -0.337007 18 6 0 3.802987 4.982000 -1.837128 19 1 0 4.302990 5.895685 -2.161183 20 1 0 4.301853 4.134620 -2.323787 21 1 0 2.776068 5.010341 -2.223028 22 6 0 4.377126 5.712144 0.520472 23 6 0 5.060683 6.933786 0.189418 24 6 0 5.612954 7.742754 1.128011 25 6 0 6.406737 8.951340 0.916150 26 6 0 6.287574 9.911839 -0.040090 27 6 0 5.275139 10.177564 -1.072038 28 8 0 5.387058 11.087796 -1.876116 29 8 0 4.166888 9.386272 -1.067277 30 1 0 3.604009 9.751166 -1.775669 31 1 0 7.040781 10.693843 -0.055908 32 6 0 7.517733 9.115487 1.937553 33 1 0 8.202086 8.258032 1.913838 34 1 0 8.097016 10.027654 1.773155 35 1 0 7.097907 9.155011 2.951573 36 1 0 5.566503 7.410433 2.166562 37 1 0 5.150045 7.213023 -0.853424 38 1 0 4.313712 5.486314 1.585656 39 1 0 3.187080 3.569548 1.316557 40 1 0 2.442835 2.777850 -1.540094 41 6 0 3.864958 0.864266 1.547881 42 1 0 4.473342 1.480085 0.883428 43 1 0 3.914095 1.303576 2.554661 44 1 0 4.331252 -0.127870 1.625721 45 1 0 2.152079 -1.381995 1.395339 46 1 0 1.944984 -0.404996 2.829609 47 1 0 -0.262540 0.341843 2.143364 48 1 0 -0.225632 -1.391579 1.845582 49 1 0 0.403534 -0.971307 -0.542432 50 1 0 -1.154988 -0.246368 -0.160785 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526590 0.000000 3 C 2.489734 1.527524 0.000000 4 C 2.861456 2.549278 1.515468 0.000000 5 C 2.553687 2.894968 2.523166 1.357537 0.000000 6 C 1.546913 2.560228 3.011853 2.549512 1.548319 7 C 2.489423 3.861532 4.255691 3.675746 2.551710 8 H 3.467106 4.737805 5.031938 4.195838 2.905702 9 H 2.811581 4.117787 4.245034 3.658430 2.757492 10 H 2.630388 4.133732 4.837100 4.528445 3.494995 11 C 2.534737 3.218944 3.947714 3.528039 2.523926 12 H 2.785127 2.923522 3.689538 3.474308 2.813884 13 H 3.496657 4.166757 4.648529 3.906719 2.740653 14 H 2.796682 3.682415 4.689054 4.473497 3.486676 15 C 3.889227 4.350620 3.892959 2.484131 1.475275 16 C 5.010899 5.196305 4.581689 3.128639 2.520370 17 C 6.339195 6.632125 6.023178 4.547119 3.885541 18 C 6.728746 7.320842 6.824435 5.343976 4.455974 19 H 7.810471 8.394063 7.878578 6.387398 5.536438 20 H 6.590993 7.244258 6.646350 5.170175 4.357036 21 H 6.344674 7.093422 6.824394 5.426475 4.332348 22 C 7.402622 7.496319 6.809260 5.388834 4.937979 23 C 8.777498 8.924770 8.240380 6.807178 6.321659 24 C 9.815044 9.811501 9.078588 7.711785 7.367951 25 C 11.233921 11.265898 10.524721 9.144059 8.779887 26 C 11.932695 12.103453 11.451363 10.032260 9.522335 27 C 11.713446 12.044684 11.542996 10.109451 9.416581 28 O 12.670808 13.084193 12.624829 11.180531 10.424398 29 O 10.525619 10.902961 10.506642 9.097751 8.317373 30 H 10.748167 11.234378 10.942900 9.546623 8.658991 31 H 12.997922 13.155428 12.467337 11.047384 10.569530 32 C 12.152635 12.034750 11.174251 9.854744 9.673614 33 H 11.969070 11.817244 10.845367 9.530423 9.453183 34 H 13.191660 13.106820 12.253119 10.919634 10.707773 35 H 12.127579 11.894997 11.060182 9.821698 9.711655 36 H 9.693949 9.523175 8.747350 7.470215 7.284263 37 H 9.100375 9.412603 8.777919 7.300896 6.679140 38 H 7.332540 7.206615 6.466483 5.151860 4.918766 39 H 5.131716 4.996469 4.286831 2.960637 2.746840 40 H 4.199471 4.972846 4.657146 3.331586 2.185520 41 C 4.346786 3.882069 2.517654 1.511438 2.541645 42 H 4.917227 4.720677 3.466188 2.184023 2.726845 43 H 4.942307 4.221788 2.912867 2.171037 3.192582 44 H 4.684262 4.136922 2.634659 2.145435 3.316181 45 H 2.870003 2.167213 1.102899 2.140753 3.151774 46 H 3.446720 2.172374 1.100129 2.137936 3.303918 47 H 2.165984 1.097624 2.161971 2.926284 3.143280 48 H 2.171820 1.096878 2.168366 3.481291 3.947115 49 H 1.099804 2.146432 2.699535 3.098453 2.929880 50 H 1.097880 2.176751 3.457093 3.918677 3.484245 6 7 8 9 10 6 C 0.000000 7 C 1.547859 0.000000 8 H 2.213599 1.094781 0.000000 9 H 2.198386 1.096445 1.775983 0.000000 10 H 2.175854 1.096769 1.761798 1.772162 0.000000 11 C 1.547458 2.508265 2.706610 3.477374 2.803386 12 H 2.201176 3.480883 3.757469 4.352315 3.777670 13 H 2.193021 2.796053 2.551510 3.765079 3.250443 14 H 2.189040 2.706235 2.931868 3.756307 2.555808 15 C 2.550252 2.980469 2.782456 3.182670 4.035606 16 C 3.716539 4.288239 3.964283 4.531044 5.311488 17 C 4.943570 5.227740 4.648802 5.446674 6.230249 18 C 5.255979 5.087625 4.302423 5.225782 6.032681 19 H 6.325226 6.108870 5.261451 6.243951 7.014439 20 H 5.209084 4.881018 4.185644 4.790701 5.861954 21 H 4.818577 4.505337 3.589362 4.799845 5.342754 22 C 6.067863 6.512705 5.957203 6.764774 7.501051 23 C 7.394336 7.701959 7.032316 7.940268 8.666736 24 C 8.489673 8.925803 8.297362 9.185853 9.888570 25 C 9.878696 10.227330 9.535611 10.468685 11.177936 26 C 10.504090 10.698189 9.903610 10.964473 11.599143 27 C 10.221291 10.267762 9.379284 10.598236 11.089507 28 O 11.154543 11.088115 10.146165 11.415285 11.864378 29 O 9.021577 9.072901 8.173785 9.477586 9.857005 30 H 9.220618 9.153550 8.193248 9.597764 9.862673 31 H 11.573480 11.749637 10.948359 11.988863 12.654784 32 C 10.883756 11.341234 10.730699 11.529238 12.328574 33 H 10.754272 11.210830 10.660229 11.302183 12.238170 34 H 11.896271 12.297679 11.645241 12.480976 13.275818 35 H 10.915707 11.509408 10.952406 11.757361 12.481310 36 H 8.466186 9.081001 8.557520 9.358442 10.050458 37 H 7.653871 7.746967 6.974565 7.949554 8.684351 38 H 6.123794 6.810270 6.392369 7.094020 7.792554 39 H 4.031137 4.917676 4.753921 5.197417 5.899351 40 H 2.782892 2.606485 2.122005 2.738001 3.651608 41 C 3.971353 4.922693 5.287319 4.741782 5.870147 42 H 4.253292 4.952604 5.122280 4.710532 5.990428 43 H 4.584262 5.711496 6.029168 5.671738 6.631767 44 H 4.597829 5.456225 5.946240 5.099484 6.345956 45 H 3.594645 4.558917 5.421846 4.295620 5.098722 46 H 3.933893 5.276766 5.989154 5.316514 5.863145 47 H 2.803508 4.264092 4.989258 4.741663 4.520273 48 H 3.511042 4.648997 5.609529 4.821688 4.744764 49 H 2.169787 2.573449 3.649240 2.460341 2.702747 50 H 2.166531 2.803190 3.741606 3.310504 2.506860 11 12 13 14 15 11 C 0.000000 12 H 1.095355 0.000000 13 H 1.095382 1.764990 0.000000 14 H 1.097405 1.774943 1.774482 0.000000 15 C 3.108092 3.547666 2.762073 4.074324 0.000000 16 C 3.921842 4.111838 3.374100 4.947398 1.353945 17 C 5.013991 5.292005 4.243206 5.946161 2.506446 18 C 5.414938 5.953937 4.575937 6.185240 2.983385 19 H 6.396932 6.916227 5.492860 7.129331 4.061586 20 H 5.668892 6.282183 4.975738 6.433438 2.965239 21 H 4.818798 5.473494 3.911756 5.457277 2.944479 22 C 5.986207 6.076825 5.199678 6.943106 3.699730 23 C 7.251159 7.382649 6.377170 8.146770 5.008745 24 C 8.268929 8.267350 7.418847 9.182962 6.152999 25 C 9.638976 9.668514 8.745207 10.516688 7.516737 26 C 10.205403 10.331690 9.237319 11.001624 8.177370 27 C 9.832695 10.064223 8.800489 10.522301 8.024341 28 O 10.749133 11.040635 9.692360 11.373427 9.008485 29 O 8.557041 8.809062 7.507816 9.210465 6.946181 30 H 8.694663 9.021021 7.615941 9.250230 7.287997 31 H 11.290615 11.412570 10.322354 12.086040 9.221733 32 C 10.706171 10.639978 9.883117 11.639247 8.503676 33 H 10.727701 10.672643 9.965372 11.705804 8.317206 34 H 11.701019 11.660035 10.846355 12.610834 9.501226 35 H 10.653290 10.477353 9.869110 11.593786 8.642919 36 H 8.226920 8.086681 7.461368 9.184981 6.220101 37 H 7.548856 7.822527 6.619585 8.373287 5.267013 38 H 5.993855 5.890005 5.317233 7.003494 3.918891 39 H 4.127624 4.025581 3.718152 5.208598 2.102480 40 H 3.387858 4.090464 2.936174 4.163679 1.087659 41 C 4.869694 4.756520 5.047202 5.880327 3.012966 42 H 5.141607 5.187365 5.111555 6.172524 2.648357 43 H 5.210464 4.884796 5.350217 6.255218 3.589253 44 H 5.668613 5.568948 5.962616 6.611146 3.927089 45 H 4.767025 4.654451 5.484313 5.422268 4.467653 46 H 4.623885 4.136881 5.276395 5.403228 4.537318 47 H 2.907911 2.272751 3.827340 3.389758 4.465536 48 H 4.141056 3.817839 5.152324 4.415101 5.415851 49 H 3.461986 3.839551 4.316043 3.686566 4.209513 50 H 2.643723 2.922472 3.685772 2.458199 4.700464 16 17 18 19 20 16 C 0.000000 17 C 1.456159 0.000000 18 C 2.547623 1.509351 0.000000 19 H 3.480938 2.177922 1.090796 0.000000 20 H 2.841530 2.158270 1.097159 1.768557 0.000000 21 H 2.836089 2.156986 1.097399 1.766111 1.762118 22 C 2.421372 1.366576 2.533974 2.688951 3.253315 23 C 3.803810 2.518563 3.081908 2.679007 3.837624 24 C 4.864448 3.739901 4.437318 3.993302 5.162609 25 C 6.263521 5.044700 5.487779 4.820037 6.174830 26 C 7.014303 5.677020 5.805673 4.956521 6.521858 27 C 6.994065 5.608632 5.454033 4.523914 6.247506 28 O 8.054457 6.649612 6.308055 5.311731 7.051578 29 O 5.976758 4.643070 4.485835 3.660513 5.401564 30 H 6.447529 5.145122 4.773711 3.937249 5.686212 31 H 8.056721 6.716390 6.803029 5.911852 7.461126 32 C 7.204021 6.119939 6.718130 6.123833 7.301366 33 H 7.042497 6.021460 6.644863 6.114689 7.083207 34 H 8.220142 7.074423 7.545293 6.851774 8.118870 35 H 7.303382 6.363538 7.155569 6.676454 7.800748 36 H 4.874816 4.013394 5.003680 4.756081 5.700310 37 H 4.231675 2.797552 2.785624 2.040371 3.515390 38 H 2.565246 2.099101 3.497230 3.769151 4.136540 39 H 1.088961 2.160409 3.509998 4.330224 3.848913 40 H 2.095159 2.729959 2.607014 3.683317 2.431244 41 C 3.152514 4.378065 5.330840 6.266115 5.086836 42 H 2.611299 3.613981 4.484886 5.366209 4.166796 43 H 3.381018 4.550413 5.729830 6.593776 5.653709 44 H 4.185356 5.344642 6.195253 7.115101 5.811050 45 H 5.252568 6.643658 7.326307 8.380925 6.991886 46 H 4.958891 6.382541 7.365482 8.376561 7.260884 47 H 5.122749 6.534868 7.341927 8.379640 7.427940 48 H 6.275260 7.715620 8.391343 9.469256 8.271677 49 H 5.426887 6.715166 6.976703 8.061122 6.666379 50 H 5.819316 7.088552 7.397802 8.456709 7.324530 21 22 23 24 25 21 H 0.000000 22 C 3.253107 0.000000 23 C 3.839141 1.438491 0.000000 24 C 5.171408 2.453518 1.356609 0.000000 25 C 6.210287 3.842951 2.531902 1.461389 0.000000 26 C 6.412532 4.647739 3.229045 2.554310 1.360571 27 C 5.854086 4.825193 3.487027 3.298884 2.595580 28 O 6.623676 5.971702 4.650672 4.501679 3.660729 29 O 4.734862 4.008037 2.897040 3.100250 3.023256 30 H 4.833325 4.709954 3.731098 4.062134 3.967480 31 H 7.428753 5.678432 4.256641 3.485581 2.093615 32 C 7.526357 4.842961 3.721947 2.483533 1.518065 33 H 7.556641 4.801388 3.820427 2.754385 2.167795 34 H 8.333990 5.833559 4.615144 3.436210 2.179438 35 H 7.914106 5.016595 4.088229 2.743161 2.159199 36 H 5.728479 2.647341 2.095745 1.091414 2.154975 37 H 3.516161 2.176609 1.083272 2.102613 2.780722 38 H 4.134848 1.090705 2.145373 2.643670 4.103097 39 H 3.843628 2.576952 4.012347 4.830741 6.284123 40 H 2.358275 4.074003 5.207317 6.466739 7.736772 41 C 5.709235 4.981948 6.333581 7.109527 8.500617 42 H 4.999351 4.248684 5.528967 6.370208 7.717431 43 H 6.153172 4.877273 6.213558 6.810614 8.208914 44 H 6.605504 5.943858 7.243068 7.989819 9.340406 45 H 7.371832 7.486190 8.891931 9.762693 11.185239 46 H 7.452900 6.976162 8.398566 9.095893 10.540853 47 H 7.077669 7.280139 8.695305 9.503992 10.959414 48 H 8.157719 8.567625 9.999986 10.864623 12.321857 49 H 6.650822 7.847785 9.204083 10.288989 11.688663 50 H 6.880337 8.159183 9.503253 10.549507 11.955639 26 27 28 29 30 26 C 0.000000 27 C 1.469882 0.000000 28 O 2.358982 1.219668 0.000000 29 O 2.414258 1.361758 2.244598 0.000000 30 H 3.199933 1.862683 2.230681 0.975602 0.000000 31 H 1.085864 2.101560 2.490613 3.315398 3.956971 32 C 2.461410 3.900625 4.793104 4.508935 5.432250 33 H 3.196603 4.600770 5.504153 5.142256 6.081465 34 H 2.564245 4.010061 4.667435 4.891353 5.732164 35 H 3.190528 4.534043 5.474416 4.979509 5.908429 36 H 3.412666 4.269712 5.467947 4.039874 4.987143 37 H 3.039588 2.975222 4.014467 2.394858 3.111742 38 H 5.111209 5.476815 6.671772 4.719035 5.476417 39 H 7.188755 7.330160 8.459144 6.362151 6.924455 40 H 8.241713 7.937051 8.822504 6.845960 7.073256 41 C 9.499962 9.777019 10.888577 8.919350 9.491631 42 H 8.674030 8.950579 10.037832 8.149047 8.731398 43 H 9.298834 9.682615 10.841234 8.860718 9.497877 44 H 10.363295 10.694428 11.796981 9.889295 10.473475 45 H 12.112533 12.225582 13.291471 11.228514 11.666647 46 H 11.555533 11.760244 12.887047 10.769936 11.274243 47 H 11.800690 11.736529 12.788655 10.570230 10.901577 48 H 13.181232 13.138343 14.180555 11.997544 12.326409 49 H 12.382130 12.178273 13.116257 11.032577 11.257679 50 H 12.593469 12.281501 13.198636 11.042276 11.189574 31 32 33 34 35 31 H 0.000000 32 C 2.587002 0.000000 33 H 3.340914 1.097328 0.000000 34 H 2.214704 1.092997 1.778312 0.000000 35 H 3.378788 1.098204 1.760873 1.774371 0.000000 36 H 4.230088 2.601337 2.780034 3.661708 2.450508 37 H 4.040671 4.124908 4.250263 4.848268 4.695049 38 H 6.103277 4.853914 4.786395 5.913740 4.803833 39 H 8.215244 7.063826 6.891220 8.125459 7.011793 40 H 9.273988 8.832569 8.667815 9.772770 9.083664 41 C 10.453638 9.032013 8.579765 10.095976 9.008815 42 H 9.610797 8.287271 7.804219 9.326497 8.370786 43 H 10.235640 8.625136 8.195241 9.706549 8.481699 44 H 11.281795 9.782155 9.240656 10.832238 9.776715 45 H 13.108447 11.801753 11.393048 12.871096 11.743576 46 H 12.549007 11.067560 10.725578 12.157457 10.860996 47 H 12.858429 11.728250 11.591748 12.799772 11.510922 48 H 14.229330 13.052456 12.811951 14.130485 12.887514 49 H 13.430021 12.589900 12.330100 13.620894 12.631905 50 H 13.670034 12.933037 12.813419 13.960488 12.891197 36 37 38 39 40 36 H 0.000000 37 H 3.054951 0.000000 38 H 2.368370 3.103238 0.000000 39 H 4.597452 4.673003 2.239577 0.000000 40 H 6.705030 5.241303 4.539413 3.056328 0.000000 41 C 6.791931 6.908286 4.643934 2.798496 3.901260 42 H 6.165262 6.028362 4.070439 2.491571 3.417691 43 H 6.338357 6.932833 4.312071 2.682551 4.594030 44 H 7.657962 7.791360 5.614354 3.882733 4.693795 45 H 9.463608 9.376517 7.202954 5.059171 5.099570 46 H 8.639211 9.048279 6.470380 4.430477 5.428873 47 H 9.162055 9.246076 6.907872 4.795995 5.178904 48 H 10.541693 10.498653 8.244915 6.044771 5.997304 49 H 10.210214 9.466221 7.843412 5.641217 4.382951 50 H 10.450913 9.791614 8.112975 5.966348 4.898236 41 42 43 44 45 41 C 0.000000 42 H 1.091266 0.000000 43 H 1.099552 1.771138 0.000000 44 H 1.099010 1.776713 1.756698 0.000000 45 H 2.828943 3.720460 3.414824 2.524817 0.000000 46 H 2.634417 3.705907 2.621491 2.687084 1.747726 47 H 4.202828 5.031065 4.305622 4.646666 3.059663 48 H 4.680854 5.590398 4.990391 4.733972 2.419983 49 H 4.440743 4.960417 5.204913 4.565002 2.642164 50 H 5.417832 5.979057 5.955802 5.771002 3.827252 46 47 48 49 50 46 H 0.000000 47 H 2.429374 0.000000 48 H 2.579385 1.759201 0.000000 49 H 3.750658 3.062926 2.505012 0.000000 50 H 4.310156 2.539992 2.490124 1.760733 0.000000 Stoichiometry C20H28O2 Framework group C1[X(C20H28O2)] Deg. of freedom 144 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 -5.793794 -0.668938 -0.313160 2 6 0 -5.950802 0.693072 -0.984544 3 6 0 -5.233136 1.751273 -0.148784 4 6 0 -3.848384 1.336080 0.305882 5 6 0 -3.408462 0.053317 0.243487 6 6 0 -4.317321 -1.117428 -0.204418 7 6 0 -4.268611 -2.279659 0.816716 8 1 0 -3.300633 -2.790971 0.827870 9 1 0 -4.483381 -1.927371 1.832569 10 1 0 -5.024709 -3.029811 0.555014 11 6 0 -3.824434 -1.651425 -1.570631 12 1 0 -3.915343 -0.894410 -2.357057 13 1 0 -2.770342 -1.945037 -1.520191 14 1 0 -4.407808 -2.529914 -1.874326 15 6 0 -2.026807 -0.328459 0.592361 16 6 0 -0.900757 0.295736 0.173365 17 6 0 0.466172 -0.086505 0.498628 18 6 0 0.683688 -1.273499 1.405199 19 1 0 1.739650 -1.482889 1.581083 20 1 0 0.205699 -1.112404 2.379536 21 1 0 0.232752 -2.177083 0.975688 22 6 0 1.485382 0.648891 -0.037965 23 6 0 2.899560 0.455385 0.140672 24 6 0 3.828145 1.265063 -0.427254 25 6 0 5.278211 1.230424 -0.249021 26 6 0 6.107570 0.164452 -0.084646 27 6 0 5.902515 -1.287986 -0.179134 28 8 0 6.791785 -2.088687 0.056803 29 8 0 4.676262 -1.712361 -0.592165 30 1 0 4.758806 -2.683140 -0.642882 31 1 0 7.155312 0.374720 0.108028 32 6 0 5.907434 2.611939 -0.252846 33 1 0 5.487594 3.236305 0.545922 34 1 0 6.992532 2.570753 -0.128312 35 1 0 5.691022 3.124663 -1.199594 36 1 0 3.464859 2.119935 -1.000316 37 1 0 3.237252 -0.362659 0.765370 38 1 0 1.205844 1.484127 -0.681298 39 1 0 -1.001041 1.157095 -0.485300 40 1 0 -1.914426 -1.226845 1.195085 41 6 0 -3.053475 2.490386 0.871692 42 1 0 -2.189609 2.169719 1.456303 43 1 0 -2.693899 3.160476 0.077527 44 1 0 -3.701055 3.101770 1.515643 45 1 0 -5.836563 2.000457 0.740132 46 1 0 -5.150377 2.693860 -0.710002 47 1 0 -5.526349 0.667649 -1.996459 48 1 0 -7.011274 0.950023 -1.096431 49 1 0 -6.225421 -0.612577 0.696836 50 1 0 -6.359634 -1.440776 -0.851147 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6244743 0.0843832 0.0776828 Standard basis: 6-31G(d) (6D, 7F) There are 386 symmetry adapted cartesian basis functions of A symmetry. There are 386 symmetry adapted basis functions of A symmetry. 386 basis functions, 728 primitive gaussians, 386 cartesian basis functions 82 alpha electrons 82 beta electrons nuclear repulsion energy 1680.4602044593 Hartrees. NAtoms= 50 NActive= 50 NUniq= 50 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 386 RedAO= T EigKep= 1.20D-03 NBF= 386 NBsUse= 386 1.00D-06 EigRej= -1.00D+00 NBFU= 386 Initial guess from the checkpoint file: "/scratch/webmo-13362/379053/Gau-2543.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. 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) = -929.399487643 A.U. after 1 cycles NFock= 1 Conv=0.45D-08 -V/T= 2.0098 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 386 NBasis= 386 NAE= 82 NBE= 82 NFC= 0 NFV= 0 NROrb= 386 NOA= 82 NOB= 82 NVA= 304 NVB= 304 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 51 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111111111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 153 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 150 vectors produced by pass 0 Test12= 2.49D-14 1.00D-09 XBig12= 9.57D+02 2.82D+01. AX will form 150 AO Fock derivatives at one time. 150 vectors produced by pass 1 Test12= 2.49D-14 1.00D-09 XBig12= 1.02D+02 1.39D+00. 150 vectors produced by pass 2 Test12= 2.49D-14 1.00D-09 XBig12= 1.25D+00 1.44D-01. 150 vectors produced by pass 3 Test12= 2.49D-14 1.00D-09 XBig12= 3.82D-03 6.26D-03. 150 vectors produced by pass 4 Test12= 2.49D-14 1.00D-09 XBig12= 4.53D-06 1.75D-04. 80 vectors produced by pass 5 Test12= 2.49D-14 1.00D-09 XBig12= 3.81D-09 5.63D-06. 4 vectors produced by pass 6 Test12= 2.49D-14 1.00D-09 XBig12= 2.97D-12 2.23D-07. 2 vectors produced by pass 7 Test12= 2.49D-14 1.00D-09 XBig12= 2.57D-15 8.40D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 836 with 153 vectors. Isotropic polarizability for W= 0.000000 289.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.18261 -19.12169 -10.30794 -10.22030 -10.20691 Alpha occ. eigenvalues -- -10.19973 -10.19747 -10.19333 -10.19229 -10.19161 Alpha occ. eigenvalues -- -10.19006 -10.18997 -10.18979 -10.18868 -10.18734 Alpha occ. eigenvalues -- -10.18630 -10.18397 -10.17930 -10.17716 -10.17671 Alpha occ. eigenvalues -- -10.17480 -10.17065 -1.09039 -0.99564 -0.85098 Alpha occ. eigenvalues -- -0.83688 -0.82181 -0.78643 -0.78168 -0.75931 Alpha occ. eigenvalues -- -0.72675 -0.71668 -0.69433 -0.68260 -0.67985 Alpha occ. eigenvalues -- -0.67254 -0.63449 -0.61230 -0.59590 -0.57168 Alpha occ. eigenvalues -- -0.55612 -0.54630 -0.52827 -0.50359 -0.49025 Alpha occ. eigenvalues -- -0.47209 -0.47116 -0.46160 -0.45108 -0.44689 Alpha occ. eigenvalues -- -0.43514 -0.43261 -0.42881 -0.42356 -0.42281 Alpha occ. eigenvalues -- -0.42223 -0.42134 -0.40493 -0.39962 -0.39893 Alpha occ. eigenvalues -- -0.39444 -0.39242 -0.38407 -0.38163 -0.37275 Alpha occ. eigenvalues -- -0.36873 -0.36688 -0.35642 -0.35044 -0.34682 Alpha occ. eigenvalues -- -0.34212 -0.33990 -0.32824 -0.31836 -0.31048 Alpha occ. eigenvalues -- -0.30556 -0.29669 -0.28996 -0.26432 -0.26238 Alpha occ. eigenvalues -- -0.23236 -0.19340 Alpha virt. eigenvalues -- -0.07304 -0.02000 0.02435 0.06049 0.08000 Alpha virt. eigenvalues -- 0.08352 0.08795 0.09679 0.09991 0.10418 Alpha virt. eigenvalues -- 0.11357 0.11824 0.12183 0.12653 0.13309 Alpha virt. eigenvalues -- 0.13519 0.13931 0.15202 0.15340 0.16081 Alpha virt. eigenvalues -- 0.16223 0.17225 0.17423 0.17747 0.18023 Alpha virt. eigenvalues -- 0.18691 0.19134 0.19596 0.19980 0.20275 Alpha virt. eigenvalues -- 0.20746 0.20983 0.21530 0.22598 0.22920 Alpha virt. eigenvalues -- 0.23576 0.23791 0.24215 0.24502 0.25418 Alpha virt. eigenvalues -- 0.25726 0.26420 0.27855 0.28258 0.29012 Alpha virt. eigenvalues -- 0.31813 0.32546 0.34690 0.34938 0.37011 Alpha virt. eigenvalues -- 0.39064 0.41127 0.42988 0.43871 0.47215 Alpha virt. eigenvalues -- 0.48490 0.49440 0.50281 0.50510 0.50884 Alpha virt. eigenvalues -- 0.51865 0.52442 0.52609 0.53436 0.53830 Alpha virt. eigenvalues -- 0.54573 0.54677 0.56669 0.57540 0.58003 Alpha virt. eigenvalues -- 0.58176 0.58614 0.58843 0.60051 0.61062 Alpha virt. eigenvalues -- 0.61410 0.62774 0.63569 0.64150 0.64398 Alpha virt. eigenvalues -- 0.64809 0.65334 0.65933 0.66270 0.67443 Alpha virt. eigenvalues -- 0.67724 0.68770 0.70116 0.70138 0.71022 Alpha virt. eigenvalues -- 0.71822 0.72801 0.74064 0.74711 0.75168 Alpha virt. eigenvalues -- 0.75571 0.76914 0.77506 0.78393 0.78841 Alpha virt. eigenvalues -- 0.80058 0.80442 0.81668 0.82732 0.82962 Alpha virt. eigenvalues -- 0.83710 0.84010 0.84819 0.85554 0.86776 Alpha virt. eigenvalues -- 0.87222 0.87861 0.88074 0.88496 0.89124 Alpha virt. eigenvalues -- 0.89877 0.89964 0.90584 0.91265 0.91643 Alpha virt. eigenvalues -- 0.92360 0.92642 0.92844 0.93135 0.93568 Alpha virt. eigenvalues -- 0.94296 0.94847 0.95537 0.95630 0.96282 Alpha virt. eigenvalues -- 0.97542 0.97943 0.98585 0.98861 0.99093 Alpha virt. eigenvalues -- 1.00480 1.01729 1.01768 1.02509 1.03598 Alpha virt. eigenvalues -- 1.05206 1.05913 1.06911 1.07544 1.08887 Alpha virt. eigenvalues -- 1.09653 1.10849 1.11744 1.12495 1.14183 Alpha virt. eigenvalues -- 1.17934 1.18598 1.21046 1.22795 1.24527 Alpha virt. eigenvalues -- 1.25024 1.26845 1.29578 1.32087 1.32965 Alpha virt. eigenvalues -- 1.34227 1.34348 1.37292 1.38743 1.39909 Alpha virt. eigenvalues -- 1.41667 1.43290 1.44149 1.44657 1.46266 Alpha virt. eigenvalues -- 1.46627 1.47624 1.49824 1.54108 1.54906 Alpha virt. eigenvalues -- 1.56833 1.58229 1.59295 1.61394 1.61650 Alpha virt. eigenvalues -- 1.64143 1.65919 1.68459 1.69993 1.71289 Alpha virt. eigenvalues -- 1.71879 1.74765 1.75073 1.78021 1.80200 Alpha virt. eigenvalues -- 1.80704 1.80815 1.81289 1.82358 1.82635 Alpha virt. eigenvalues -- 1.84025 1.84249 1.84986 1.86192 1.87255 Alpha virt. eigenvalues -- 1.88641 1.89339 1.90471 1.91733 1.92014 Alpha virt. eigenvalues -- 1.92754 1.94033 1.94701 1.95807 1.97207 Alpha virt. eigenvalues -- 1.98207 1.99058 2.00624 2.00907 2.02135 Alpha virt. eigenvalues -- 2.02933 2.03886 2.04599 2.05834 2.06713 Alpha virt. eigenvalues -- 2.08681 2.09899 2.12367 2.13317 2.14464 Alpha virt. eigenvalues -- 2.16245 2.16768 2.18963 2.21086 2.22401 Alpha virt. eigenvalues -- 2.23233 2.23354 2.24357 2.25232 2.25618 Alpha virt. eigenvalues -- 2.27125 2.28032 2.29635 2.30267 2.30810 Alpha virt. eigenvalues -- 2.32610 2.33340 2.34833 2.35393 2.37175 Alpha virt. eigenvalues -- 2.38707 2.40769 2.41308 2.41437 2.44409 Alpha virt. eigenvalues -- 2.45083 2.46520 2.47507 2.48954 2.52286 Alpha virt. eigenvalues -- 2.53329 2.54385 2.55846 2.59207 2.61901 Alpha virt. eigenvalues -- 2.63499 2.65118 2.65620 2.67764 2.69343 Alpha virt. eigenvalues -- 2.70786 2.73433 2.73564 2.76316 2.79723 Alpha virt. eigenvalues -- 2.81322 2.85406 2.87084 2.90635 2.94087 Alpha virt. eigenvalues -- 2.99197 3.01564 3.07768 3.12612 3.14931 Alpha virt. eigenvalues -- 3.20343 3.24780 3.85009 4.07145 4.09600 Alpha virt. eigenvalues -- 4.12535 4.14853 4.18018 4.18372 4.21446 Alpha virt. eigenvalues -- 4.24138 4.24960 4.25925 4.29460 4.31676 Alpha virt. eigenvalues -- 4.33659 4.39289 4.41889 4.42270 4.50389 Alpha virt. eigenvalues -- 4.57954 4.63277 4.66182 4.73515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.095885 0.361896 -0.040199 -0.018769 -0.038328 0.371480 2 C 0.361896 5.014833 0.357991 -0.030409 -0.013430 -0.025411 3 C -0.040199 0.357991 5.134483 0.347916 -0.021585 -0.033032 4 C -0.018769 -0.030409 0.347916 4.787927 0.697344 -0.024196 5 C -0.038328 -0.013430 -0.021585 0.697344 4.781487 0.369282 6 C 0.371480 -0.025411 -0.033032 -0.024196 0.369282 4.868062 7 C -0.058147 0.005427 0.000187 0.001602 -0.050261 0.369673 8 H 0.005631 -0.000178 -0.000008 -0.000300 -0.007639 -0.024137 9 H -0.004759 -0.000110 0.000049 0.000738 -0.000760 -0.029447 10 H -0.006544 0.000106 -0.000015 0.000014 0.004669 -0.029704 11 C -0.053254 -0.007068 0.001144 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0.000360 0.000008 0.000000 0.000000 24 C -0.050649 -0.005627 -0.000008 0.000000 0.000000 0.000000 25 C -0.007643 0.000304 0.000000 0.000000 0.000000 0.000000 26 C 0.003032 0.000004 0.000000 0.000000 0.000000 0.000000 27 C 0.000041 0.000000 0.000000 0.000000 0.000000 0.000000 28 O -0.000129 0.000000 0.000000 0.000000 0.000000 0.000000 29 O 0.009368 -0.000007 0.000000 0.000000 0.000000 0.000000 30 H 0.000120 0.000000 0.000000 0.000000 0.000000 0.000000 31 H -0.000033 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000099 -0.000006 0.000000 0.000000 0.000000 0.000000 33 H -0.000010 -0.000002 0.000000 0.000000 0.000000 0.000000 34 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000006 0.000001 0.000000 0.000000 0.000000 0.000000 36 H 0.006147 0.006663 0.000005 0.000000 0.000000 0.000000 37 H 0.579559 0.005180 0.000006 0.000000 0.000000 0.000000 38 H 0.005180 0.621875 0.008418 -0.000003 -0.000008 -0.000004 39 H 0.000006 0.008418 0.612034 0.006415 0.001469 -0.001404 40 H 0.000000 -0.000003 0.006415 0.602825 0.000281 -0.000087 41 C 0.000000 -0.000008 0.001469 0.000281 5.217477 0.358881 42 H 0.000000 -0.000004 -0.001404 -0.000087 0.358881 0.542683 43 H 0.000000 0.000010 0.000657 -0.000031 0.360083 -0.030123 44 H 0.000000 0.000000 0.000134 0.000036 0.365609 -0.024835 45 H 0.000000 0.000000 0.000005 0.000013 -0.000905 -0.000115 46 H 0.000000 0.000000 -0.000007 -0.000001 -0.003321 0.000042 47 H 0.000000 0.000000 0.000003 0.000001 -0.000016 -0.000001 48 H 0.000000 0.000000 0.000000 0.000000 -0.000159 0.000003 49 H 0.000000 0.000000 0.000000 -0.000011 -0.000092 0.000000 50 H 0.000000 0.000000 0.000000 -0.000006 0.000008 0.000000 43 44 45 46 47 48 1 C 0.000032 -0.000063 -0.005912 0.005516 -0.041094 -0.031551 2 C -0.000250 0.000368 -0.030034 -0.034757 0.377093 0.364749 3 C -0.000363 -0.002743 0.351470 0.368064 -0.039666 -0.030644 4 C -0.027397 -0.038159 -0.030436 -0.040668 -0.001776 0.003691 5 C -0.001306 -0.000528 -0.004379 0.001047 -0.000128 0.000676 6 C -0.000186 -0.000059 0.001155 0.000221 -0.005045 0.004022 7 C -0.000003 0.000011 0.000100 -0.000007 0.000154 -0.000138 8 H 0.000000 0.000000 0.000000 0.000000 0.000004 0.000003 9 H 0.000001 -0.000002 -0.000023 0.000002 0.000000 -0.000003 10 H 0.000000 0.000000 -0.000005 0.000000 -0.000008 -0.000010 11 C 0.000023 -0.000004 -0.000067 0.000087 0.001566 -0.000019 12 H -0.000004 0.000001 0.000014 -0.000028 0.005342 -0.000116 13 H 0.000001 0.000000 0.000000 0.000000 -0.000191 0.000003 14 H 0.000000 0.000000 0.000003 -0.000003 0.000157 -0.000014 15 C 0.001097 0.000323 -0.000325 -0.000084 -0.000161 0.000010 16 C -0.001526 0.000473 0.000014 -0.000027 0.000004 0.000000 17 C -0.000076 0.000006 0.000000 0.000000 0.000000 0.000000 18 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 19 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 20 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 21 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 22 C 0.000021 -0.000001 0.000000 0.000000 0.000000 0.000000 23 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 25 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 28 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 29 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 36 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 37 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 38 H 0.000010 0.000000 0.000000 0.000000 0.000000 0.000000 39 H 0.000657 0.000134 0.000005 -0.000007 0.000003 0.000000 40 H -0.000031 0.000036 0.000013 -0.000001 0.000001 0.000000 41 C 0.360083 0.365609 -0.000905 -0.003321 -0.000016 -0.000159 42 H -0.030123 -0.024835 -0.000115 0.000042 -0.000001 0.000003 43 H 0.582145 -0.037219 -0.000374 0.003798 0.000015 -0.000005 44 H -0.037219 0.586215 0.005117 -0.001157 0.000007 0.000003 45 H -0.000374 0.005117 0.608432 -0.041062 0.005554 -0.005472 46 H 0.003798 -0.001157 -0.041062 0.608470 -0.005459 -0.001264 47 H 0.000015 0.000007 0.005554 -0.005459 0.599278 -0.037120 48 H -0.000005 0.000003 -0.005472 -0.001264 -0.037120 0.609474 49 H 0.000003 -0.000006 0.003914 0.000109 0.005965 -0.003835 50 H 0.000000 0.000000 -0.000107 -0.000161 -0.003172 -0.003383 49 50 1 C 0.367612 0.360009 2 C -0.043098 -0.032076 3 C -0.004647 0.004925 4 C 0.000448 0.000473 5 C -0.002987 0.004453 6 C -0.037988 -0.031191 7 C -0.006648 -0.004306 8 H 0.000141 -0.000188 9 H 0.005225 -0.000130 10 H -0.000212 0.004712 11 C 0.006173 -0.007644 12 H -0.000027 0.000027 13 H -0.000193 0.000052 14 H 0.000011 0.004612 15 C -0.000100 -0.000120 16 C 0.000001 0.000001 17 C 0.000000 0.000000 18 C 0.000000 0.000000 19 H 0.000000 0.000000 20 H 0.000000 0.000000 21 H 0.000000 0.000000 22 C 0.000000 0.000000 23 C 0.000000 0.000000 24 C 0.000000 0.000000 25 C 0.000000 0.000000 26 C 0.000000 0.000000 27 C 0.000000 0.000000 28 O 0.000000 0.000000 29 O 0.000000 0.000000 30 H 0.000000 0.000000 31 H 0.000000 0.000000 32 C 0.000000 0.000000 33 H 0.000000 0.000000 34 H 0.000000 0.000000 35 H 0.000000 0.000000 36 H 0.000000 0.000000 37 H 0.000000 0.000000 38 H 0.000000 0.000000 39 H 0.000000 0.000000 40 H -0.000011 -0.000006 41 C -0.000092 0.000008 42 H 0.000000 0.000000 43 H 0.000003 0.000000 44 H -0.000006 0.000000 45 H 0.003914 -0.000107 46 H 0.000109 -0.000161 47 H 0.005965 -0.003172 48 H -0.003835 -0.003383 49 H 0.617449 -0.036833 50 H -0.036833 0.612519 Mulliken charges: 1 1 C -0.269250 2 C -0.272167 3 C -0.322833 4 C 0.100341 5 C 0.089513 6 C 0.041747 7 C -0.458825 8 H 0.141413 9 H 0.144977 10 H 0.142464 11 C -0.445774 12 H 0.144991 13 H 0.147188 14 H 0.136210 15 C -0.207978 16 C -0.148717 17 C 0.184190 18 C -0.537903 19 H 0.164653 20 H 0.165895 21 H 0.163958 22 C -0.206534 23 C -0.063280 24 C -0.190257 25 C 0.184224 26 C -0.251381 27 C 0.562586 28 O -0.487786 29 O -0.585183 30 H 0.402433 31 H 0.146655 32 C -0.523795 33 H 0.169132 34 H 0.164556 35 H 0.165049 36 H 0.125121 37 H 0.145445 38 H 0.121363 39 H 0.128673 40 H 0.132426 41 C -0.517783 42 H 0.165770 43 H 0.150976 44 H 0.146475 45 H 0.143424 46 H 0.140649 47 H 0.138693 48 H 0.131101 49 H 0.129630 50 H 0.127526 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012094 2 C -0.002373 3 C -0.038760 4 C 0.100341 5 C 0.089513 6 C 0.041747 7 C -0.029970 11 C -0.017385 15 C -0.075552 16 C -0.020044 17 C 0.184190 18 C -0.043396 22 C -0.085171 23 C 0.082165 24 C -0.065136 25 C 0.184224 26 C -0.104727 27 C 0.562586 28 O -0.487786 29 O -0.182750 32 C -0.025059 41 C -0.054562 APT charges: 1 1 C 0.087041 2 C 0.105677 3 C 0.136792 4 C 0.041894 5 C -0.092094 6 C 0.152921 7 C 0.046062 8 H -0.024715 9 H -0.016456 10 H -0.045472 11 C 0.031695 12 H -0.020304 13 H -0.016775 14 H -0.048235 15 C 0.100514 16 C -0.140423 17 C 0.331515 18 C 0.000024 19 H 0.007491 20 H -0.017854 21 H -0.014272 22 C -0.293903 23 C 0.323038 24 C -0.422261 25 C 0.646473 26 C -0.447478 27 C 1.115139 28 O -0.844631 29 O -0.531151 30 H 0.241976 31 H 0.022211 32 C -0.006781 33 H -0.007946 34 H -0.028949 35 H -0.013499 36 H 0.007616 37 H 0.028289 38 H -0.004805 39 H -0.001448 40 H 0.022178 41 C 0.028788 42 H 0.001846 43 H -0.014096 44 H -0.042129 45 H -0.086917 46 H -0.075519 47 H -0.031457 48 H -0.072801 49 H -0.049572 50 H -0.067236 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C -0.029767 2 C 0.001419 3 C -0.025644 4 C 0.041894 5 C -0.092094 6 C 0.152921 7 C -0.040582 11 C -0.053619 15 C 0.122692 16 C -0.141871 17 C 0.331515 18 C -0.024610 22 C -0.298709 23 C 0.351326 24 C -0.414645 25 C 0.646473 26 C -0.425267 27 C 1.115139 28 O -0.844631 29 O -0.289175 32 C -0.057174 41 C -0.025592 Electronic spatial extent (au): = 13480.4834 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -3.6400 Y= 1.7646 Z= -0.0853 Tot= 4.0461 Quadrupole moment (field-independent basis, Debye-Ang): XX= -154.0985 YY= -127.4030 ZZ= -134.5942 XY= 14.6161 XZ= -1.8056 YZ= -1.5475 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -15.3999 YY= 11.2956 ZZ= 4.1044 XY= 14.6161 XZ= -1.8056 YZ= -1.5475 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -205.1420 YYY= -15.3410 ZZZ= -0.8836 XYY= 11.1831 XXY= 125.6631 XXZ= -17.6223 XZZ= 13.1219 YZZ= -5.7522 YYZ= -10.9266 XYZ= 2.7188 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -17029.6952 YYYY= -1940.4875 ZZZZ= -591.5335 XXXY= 853.5657 XXXZ= -105.0708 YYYX= -68.2920 YYYZ= 16.5604 ZZZX= -11.0483 ZZZY= -2.2383 XXYY= -2968.1649 XXZZ= -2701.9308 YYZZ= -425.5455 XXYZ= 44.6217 YYXZ= -42.5777 ZZXY= -40.3057 N-N= 1.680460204459D+03 E-N=-5.516857012528D+03 KE= 9.203950699375D+02 Exact polarizability: 492.035 3.115 230.937 -16.190 -12.606 144.139 Approx polarizability: 668.923 12.017 357.107 -46.051 -34.533 226.647 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.1109 -0.0003 0.0003 0.0005 2.9371 6.3742 Low frequencies --- 18.1789 21.4274 31.1396 Diagonal vibrational polarizability: 63.3885945 26.0323909 52.7531395 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 -- 17.4689 20.2602 31.0912 Red. masses -- 4.8598 3.8713 6.9554 Frc consts -- 0.0009 0.0009 0.0040 IR Inten -- 0.3569 0.0905 0.9790 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 -0.05 -0.02 -0.05 0.05 0.11 0.02 -0.06 0.10 2 6 0.03 -0.09 -0.09 -0.04 0.02 0.05 -0.06 -0.06 0.12 3 6 -0.01 -0.04 -0.12 0.03 0.04 -0.03 -0.04 -0.05 0.09 4 6 -0.01 0.01 -0.07 0.03 0.01 -0.06 0.00 -0.02 0.02 5 6 0.01 0.01 0.00 -0.01 0.00 -0.03 0.03 0.00 -0.02 6 6 0.04 -0.02 0.04 -0.06 0.01 0.07 0.04 -0.02 0.01 7 6 0.03 0.03 0.09 -0.06 0.05 0.12 0.12 -0.05 -0.03 8 1 0.04 0.04 0.14 -0.08 0.02 0.10 0.14 -0.02 -0.09 9 1 0.01 0.07 0.07 -0.01 0.11 0.11 0.17 -0.08 0.00 10 1 0.05 0.00 0.12 -0.10 0.07 0.18 0.13 -0.06 0.00 11 6 0.08 -0.08 0.07 -0.14 -0.07 0.07 -0.02 0.03 -0.03 12 1 0.08 -0.12 0.03 -0.14 -0.10 0.04 -0.09 0.04 -0.01 13 1 0.08 -0.06 0.11 -0.14 -0.11 0.04 -0.01 0.06 -0.10 14 1 0.10 -0.11 0.11 -0.18 -0.07 0.13 -0.01 0.01 -0.02 15 6 0.01 0.05 0.05 0.00 -0.03 -0.07 0.05 0.02 -0.07 16 6 0.01 0.05 0.05 0.00 -0.05 -0.08 0.03 0.05 -0.08 17 6 0.01 0.06 0.08 0.00 -0.07 -0.09 0.03 0.06 -0.10 18 6 0.00 0.09 0.12 -0.01 -0.10 -0.13 0.05 0.05 -0.12 19 1 0.00 0.11 0.15 -0.01 -0.13 -0.16 0.05 0.04 -0.13 20 1 -0.03 0.11 0.10 0.01 -0.12 -0.12 0.06 0.03 -0.11 21 1 0.02 0.07 0.13 -0.04 -0.08 -0.15 0.05 0.05 -0.13 22 6 0.01 0.05 0.07 0.00 -0.05 -0.06 0.03 0.08 -0.09 23 6 0.01 0.04 0.07 0.00 -0.04 -0.03 0.03 0.08 -0.07 24 6 0.02 0.03 0.08 0.01 0.00 0.04 0.05 0.06 -0.06 25 6 0.02 -0.01 0.07 0.00 0.02 0.09 0.04 0.00 0.00 26 6 -0.02 -0.05 -0.01 0.02 0.04 0.07 -0.03 -0.04 0.07 27 6 -0.07 -0.03 -0.13 0.06 0.04 -0.01 -0.12 -0.03 0.08 28 8 -0.10 -0.09 -0.18 0.07 0.05 -0.01 -0.25 -0.09 0.34 29 8 -0.08 0.05 -0.19 0.08 0.03 -0.07 -0.04 0.06 -0.23 30 1 -0.12 0.05 -0.27 0.11 0.03 -0.11 -0.11 0.05 -0.17 31 1 -0.01 -0.10 0.02 0.01 0.05 0.12 -0.03 -0.10 0.17 32 6 0.05 -0.03 0.18 -0.03 0.04 0.18 0.11 -0.03 0.03 33 1 0.07 -0.08 0.24 -0.08 -0.01 0.19 0.11 0.00 0.01 34 1 0.05 -0.06 0.17 -0.04 0.06 0.21 0.10 -0.08 0.08 35 1 0.06 0.06 0.23 -0.01 0.08 0.19 0.18 -0.02 0.02 36 1 0.03 0.05 0.09 0.01 0.02 0.06 0.09 0.06 -0.07 37 1 0.01 0.03 0.06 0.00 -0.07 -0.06 0.01 0.08 -0.06 38 1 0.02 0.04 0.05 0.01 -0.03 -0.03 0.03 0.08 -0.08 39 1 0.02 0.02 0.02 0.01 -0.04 -0.07 0.01 0.06 -0.06 40 1 0.01 0.07 0.08 -0.01 -0.03 -0.07 0.08 0.01 -0.09 41 6 -0.04 0.05 -0.11 0.09 0.02 -0.14 -0.01 0.00 -0.01 42 1 -0.05 0.09 -0.07 0.09 0.02 -0.14 0.02 0.01 -0.04 43 1 -0.03 0.01 -0.13 0.10 -0.04 -0.19 -0.05 0.01 -0.02 44 1 -0.06 0.07 -0.15 0.12 0.08 -0.16 0.01 -0.02 0.02 45 1 -0.03 -0.01 -0.14 0.07 0.10 -0.01 0.00 -0.07 0.13 46 1 -0.01 -0.06 -0.16 0.04 0.01 -0.07 -0.09 -0.04 0.10 47 1 0.05 -0.13 -0.07 -0.08 -0.04 0.04 -0.12 -0.03 0.10 48 1 0.03 -0.11 -0.12 -0.03 0.05 0.08 -0.07 -0.08 0.19 49 1 0.01 -0.01 -0.03 -0.01 0.11 0.12 0.08 -0.09 0.12 50 1 0.06 -0.09 0.00 -0.10 0.04 0.17 0.01 -0.07 0.12 4 5 6 A A A Frequencies -- 39.9840 48.1580 63.7193 Red. masses -- 5.1029 3.0908 4.0003 Frc consts -- 0.0048 0.0042 0.0096 IR Inten -- 0.9124 0.1492 0.1535 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.07 -0.10 -0.01 -0.02 0.07 0.02 -0.04 -0.08 2 6 0.11 0.08 -0.10 -0.09 -0.02 0.08 0.01 -0.03 -0.06 3 6 0.09 0.05 -0.04 -0.04 0.00 0.02 -0.11 -0.03 0.03 4 6 0.05 -0.01 0.03 -0.02 0.01 -0.02 -0.10 0.04 0.07 5 6 0.01 -0.02 0.04 -0.01 0.02 -0.01 -0.04 0.06 0.04 6 6 -0.01 0.01 0.00 0.00 0.01 -0.02 0.03 0.02 0.03 7 6 -0.12 0.03 0.02 0.08 -0.04 -0.09 0.00 0.06 0.08 8 1 -0.14 0.00 0.10 0.10 -0.01 -0.17 0.02 0.09 0.16 9 1 -0.18 0.05 0.00 0.12 -0.11 -0.06 -0.06 0.10 0.05 10 1 -0.13 0.05 -0.02 0.09 -0.05 -0.10 0.04 0.02 0.07 11 6 0.05 -0.03 0.04 -0.04 0.10 -0.07 0.13 -0.02 0.08 12 1 0.13 -0.03 0.02 -0.10 0.14 -0.03 0.13 -0.06 0.04 13 1 0.03 -0.07 0.11 -0.03 0.13 -0.13 0.14 0.03 0.14 14 1 0.03 0.00 0.01 -0.03 0.10 -0.10 0.18 -0.06 0.08 15 6 -0.01 -0.06 0.08 -0.01 0.03 0.02 -0.02 0.10 0.03 16 6 -0.01 -0.10 0.05 -0.01 -0.02 -0.03 -0.03 0.09 -0.01 17 6 0.00 -0.08 0.06 -0.01 0.00 0.03 -0.03 0.04 -0.08 18 6 0.01 -0.02 0.14 -0.03 0.13 0.20 -0.04 0.01 -0.11 19 1 0.02 0.01 0.15 -0.04 0.17 0.26 -0.05 -0.04 -0.15 20 1 0.01 0.04 0.13 -0.06 0.27 0.16 0.00 0.01 -0.09 21 1 0.03 -0.05 0.20 -0.01 0.07 0.32 -0.10 0.04 -0.11 22 6 -0.02 -0.11 0.00 0.00 -0.08 -0.06 -0.01 -0.01 -0.10 23 6 -0.01 -0.06 -0.02 0.00 -0.06 -0.02 -0.01 -0.07 -0.12 24 6 -0.05 -0.04 -0.05 0.00 -0.08 -0.05 0.01 -0.06 -0.06 25 6 -0.05 0.02 -0.05 -0.01 -0.03 0.01 0.01 -0.05 0.01 26 6 -0.02 0.05 -0.02 0.02 0.00 0.03 0.03 -0.02 0.04 27 6 -0.01 0.05 -0.02 0.06 0.00 -0.01 0.09 -0.03 0.01 28 8 -0.06 0.05 0.19 0.08 0.01 -0.01 0.10 0.00 0.03 29 8 0.08 0.05 -0.28 0.08 -0.02 -0.06 0.12 -0.06 -0.05 30 1 0.08 0.04 -0.22 0.10 -0.02 -0.08 0.14 -0.06 -0.05 31 1 -0.04 0.07 0.03 0.01 0.03 0.08 0.01 0.01 0.10 32 6 -0.10 0.05 -0.04 -0.06 0.00 0.07 -0.03 -0.03 0.09 33 1 -0.13 0.03 -0.04 -0.12 -0.04 0.06 -0.09 -0.06 0.08 34 1 -0.10 0.09 -0.03 -0.06 0.03 0.11 -0.03 0.00 0.16 35 1 -0.12 0.04 -0.04 -0.04 0.01 0.07 0.02 -0.01 0.09 36 1 -0.09 -0.07 -0.07 0.00 -0.12 -0.11 0.04 -0.03 -0.04 37 1 0.02 -0.03 0.01 0.00 -0.02 0.04 -0.04 -0.10 -0.14 38 1 -0.04 -0.15 -0.05 0.01 -0.16 -0.17 0.01 0.02 -0.08 39 1 -0.01 -0.13 0.01 0.01 -0.09 -0.13 -0.04 0.10 0.00 40 1 -0.04 -0.04 0.13 -0.03 0.09 0.12 0.00 0.10 0.02 41 6 0.06 -0.04 0.09 -0.01 0.03 -0.07 -0.17 0.06 0.11 42 1 0.04 -0.08 0.10 0.02 0.05 -0.10 -0.13 0.08 0.07 43 1 0.10 -0.03 0.12 -0.06 0.03 -0.09 -0.24 0.13 0.14 44 1 0.06 -0.04 0.09 0.01 0.03 -0.04 -0.19 -0.03 0.17 45 1 0.04 0.05 -0.08 0.01 0.02 0.04 -0.17 -0.12 0.02 46 1 0.16 0.05 -0.02 -0.07 -0.02 -0.01 -0.15 0.01 0.09 47 1 0.19 0.07 -0.07 -0.17 -0.02 0.05 0.11 0.02 -0.02 48 1 0.13 0.13 -0.18 -0.10 -0.04 0.16 0.01 -0.08 -0.15 49 1 -0.06 0.08 -0.13 0.05 -0.03 0.10 -0.07 -0.09 -0.12 50 1 0.02 0.10 -0.15 -0.03 -0.03 0.11 0.09 -0.06 -0.15 7 8 9 A A A Frequencies -- 74.1873 101.8421 130.2435 Red. masses -- 3.8195 3.4861 2.4987 Frc consts -- 0.0124 0.0213 0.0250 IR Inten -- 0.6575 0.3530 0.0611 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 0.04 0.06 -0.01 0.04 0.01 -0.03 -0.10 2 6 -0.07 -0.05 0.01 0.03 -0.04 0.00 0.00 0.04 0.04 3 6 -0.05 0.00 -0.06 0.04 0.02 -0.08 -0.08 -0.03 0.19 4 6 -0.04 0.04 -0.05 0.02 0.04 -0.01 -0.01 0.02 0.02 5 6 -0.02 0.04 0.00 0.02 0.04 0.10 0.00 0.02 -0.01 6 6 0.01 0.02 0.00 0.07 0.02 0.04 0.01 0.01 -0.01 7 6 0.06 -0.01 -0.03 0.10 -0.04 -0.04 -0.02 0.03 0.02 8 1 0.06 0.00 -0.08 0.13 0.00 -0.06 -0.02 0.04 0.08 9 1 0.09 -0.04 -0.02 0.07 -0.12 -0.02 -0.08 0.05 0.00 10 1 0.06 -0.01 -0.03 0.14 -0.06 -0.10 0.00 0.01 -0.01 11 6 0.00 0.07 -0.03 0.12 0.13 0.01 0.10 0.00 0.02 12 1 -0.04 0.08 -0.01 0.13 0.18 0.06 0.09 -0.02 0.01 13 1 0.00 0.09 -0.05 0.13 0.15 0.03 0.11 0.06 0.07 14 1 0.01 0.06 -0.04 0.15 0.14 -0.07 0.15 -0.04 0.02 15 6 -0.02 0.05 0.03 0.00 0.03 0.16 0.00 0.01 -0.03 16 6 0.00 0.07 0.12 0.00 -0.06 0.03 0.02 -0.05 -0.07 17 6 -0.01 -0.02 0.10 0.00 -0.09 -0.03 0.00 -0.06 -0.02 18 6 -0.06 -0.15 -0.06 0.04 -0.12 -0.08 -0.03 -0.03 0.03 19 1 -0.06 -0.18 -0.06 0.05 -0.25 -0.30 -0.04 -0.07 0.00 20 1 -0.09 -0.29 -0.06 0.25 -0.08 0.02 0.01 0.04 0.03 21 1 -0.05 -0.08 -0.21 -0.16 -0.06 -0.01 -0.09 -0.03 0.08 22 6 0.01 0.01 0.18 -0.03 -0.07 -0.06 0.02 -0.06 0.01 23 6 0.02 -0.06 0.10 -0.03 -0.03 -0.07 0.02 -0.02 0.06 24 6 -0.01 -0.02 0.11 -0.05 0.00 -0.05 0.00 -0.01 0.05 25 6 0.01 -0.01 -0.03 -0.06 0.02 0.00 0.00 0.01 0.01 26 6 0.05 0.01 -0.10 -0.07 0.02 0.03 0.00 0.01 0.00 27 6 0.06 0.00 -0.03 -0.07 0.02 0.02 -0.02 0.02 0.00 28 8 0.04 0.01 0.09 -0.06 0.02 -0.03 -0.03 0.00 -0.01 29 8 0.10 -0.02 -0.12 -0.09 0.00 0.06 -0.03 0.04 0.00 30 1 0.09 -0.02 -0.05 -0.07 0.01 0.04 -0.04 0.03 0.00 31 1 0.05 0.03 -0.17 -0.08 0.01 0.07 0.01 0.01 -0.04 32 6 -0.01 0.00 -0.12 -0.08 0.02 0.05 0.00 0.02 -0.04 33 1 0.06 0.01 -0.09 -0.12 0.01 0.04 0.03 0.03 -0.04 34 1 0.00 0.02 -0.23 -0.08 0.03 0.09 0.00 0.02 -0.09 35 1 -0.12 -0.03 -0.11 -0.04 0.03 0.04 -0.05 -0.01 -0.04 36 1 -0.06 0.03 0.22 -0.06 -0.01 -0.07 -0.03 -0.03 0.04 37 1 0.03 -0.14 0.00 -0.01 0.00 -0.05 0.02 0.00 0.09 38 1 0.03 0.10 0.29 -0.06 -0.07 -0.04 0.03 -0.08 -0.02 39 1 0.05 0.12 0.19 -0.01 -0.12 -0.04 0.05 -0.08 -0.12 40 1 -0.04 0.01 -0.04 -0.02 0.10 0.27 -0.02 0.05 0.02 41 6 -0.06 0.07 -0.10 0.02 0.07 -0.07 0.05 0.05 -0.15 42 1 -0.08 0.11 -0.04 0.03 0.11 -0.06 0.14 0.10 -0.24 43 1 -0.03 0.02 -0.13 0.01 0.03 -0.11 -0.06 0.00 -0.25 44 1 -0.08 0.12 -0.16 0.03 0.10 -0.09 0.14 0.10 -0.10 45 1 -0.04 0.04 -0.06 0.03 0.11 -0.11 -0.06 -0.28 0.28 46 1 -0.07 -0.03 -0.11 0.07 -0.03 -0.16 -0.23 0.08 0.37 47 1 -0.12 -0.07 -0.01 0.00 -0.08 -0.02 0.06 0.17 0.06 48 1 -0.08 -0.07 0.06 0.03 -0.05 0.01 -0.01 0.01 0.01 49 1 0.03 -0.01 0.06 0.08 0.01 0.05 -0.10 -0.16 -0.14 50 1 -0.01 -0.05 0.09 0.07 -0.04 0.08 0.09 0.00 -0.24 10 11 12 A A A Frequencies -- 139.8532 145.1794 154.1679 Red. masses -- 1.4681 1.7009 1.5300 Frc consts -- 0.0169 0.0211 0.0214 IR Inten -- 1.2466 0.4209 0.6765 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 -0.01 -0.02 -0.03 0.00 -0.02 2 6 0.00 0.00 0.00 0.01 0.01 0.02 -0.01 0.01 0.00 3 6 0.00 0.00 -0.01 0.01 -0.01 0.05 -0.01 -0.01 0.02 4 6 -0.01 0.00 0.00 0.02 -0.01 0.01 -0.01 -0.02 0.01 5 6 0.00 0.00 0.00 0.00 -0.02 0.03 -0.02 -0.03 0.03 6 6 0.00 0.00 0.00 0.00 -0.01 0.01 -0.03 -0.01 0.01 7 6 0.00 0.00 0.00 -0.04 -0.04 -0.02 -0.08 -0.04 -0.03 8 1 0.00 0.00 0.00 -0.03 -0.03 0.01 -0.07 -0.03 0.02 9 1 0.01 0.01 0.00 -0.08 -0.06 -0.02 -0.14 -0.08 -0.03 10 1 0.00 0.01 0.01 -0.02 -0.03 -0.07 -0.05 -0.05 -0.10 11 6 -0.01 0.00 0.00 0.03 0.02 0.01 -0.01 0.02 0.00 12 1 -0.01 0.00 0.00 0.07 0.05 0.03 0.04 0.05 0.03 13 1 -0.01 0.00 0.00 0.03 0.00 0.03 -0.02 -0.03 0.02 14 1 -0.01 0.00 0.00 0.03 0.04 -0.04 -0.03 0.05 -0.05 15 6 0.00 0.00 0.00 0.00 -0.02 0.01 -0.01 -0.02 0.03 16 6 0.00 0.00 0.00 -0.01 0.05 0.08 -0.02 0.02 0.06 17 6 0.00 -0.01 0.01 -0.01 0.05 0.04 0.00 0.03 0.01 18 6 -0.01 -0.02 -0.01 0.02 0.01 -0.03 0.04 0.03 0.00 19 1 -0.01 -0.03 -0.01 0.02 0.27 0.29 0.06 -0.24 -0.40 20 1 -0.01 -0.03 -0.01 -0.33 -0.23 -0.16 0.47 0.23 0.18 21 1 -0.01 -0.01 -0.02 0.39 -0.06 -0.27 -0.36 0.13 0.24 22 6 0.00 -0.01 0.01 -0.03 0.06 0.01 -0.02 0.06 0.00 23 6 0.00 0.00 0.03 -0.03 0.02 -0.06 -0.01 0.04 -0.04 24 6 0.01 -0.02 0.00 -0.02 -0.01 -0.08 0.01 0.04 0.00 25 6 0.00 0.00 0.05 -0.03 -0.02 -0.02 0.01 0.00 0.00 26 6 -0.01 0.00 0.14 -0.03 -0.01 0.02 0.00 -0.01 0.00 27 6 0.00 0.01 0.02 0.00 -0.01 0.00 0.02 -0.01 0.00 28 8 0.01 -0.01 -0.06 0.02 0.00 0.00 0.03 0.00 0.01 29 8 0.01 0.04 -0.04 0.01 -0.04 0.00 0.03 -0.03 -0.02 30 1 0.02 0.05 -0.14 0.03 -0.04 0.00 0.05 -0.03 -0.02 31 1 -0.02 0.00 0.19 -0.04 0.00 0.08 0.00 -0.01 0.01 32 6 0.01 -0.01 -0.09 -0.04 -0.01 0.04 0.05 -0.02 0.01 33 1 -0.31 0.25 -0.46 -0.14 -0.01 0.00 0.02 0.01 -0.03 34 1 -0.04 0.02 0.36 -0.05 0.00 0.16 0.04 -0.05 0.07 35 1 0.41 -0.31 -0.35 0.06 -0.01 0.02 0.12 -0.04 -0.02 36 1 0.02 -0.05 -0.05 0.00 -0.01 -0.09 0.03 0.08 0.04 37 1 0.00 0.03 0.07 -0.02 0.01 -0.07 -0.01 0.00 -0.08 38 1 0.01 -0.01 0.01 -0.04 0.07 0.04 -0.03 0.08 0.04 39 1 0.01 0.00 0.01 -0.03 0.09 0.14 -0.04 0.04 0.09 40 1 0.00 0.00 0.00 0.02 -0.08 -0.07 -0.01 -0.04 0.00 41 6 -0.01 0.00 0.01 0.06 0.01 -0.09 0.02 -0.01 -0.06 42 1 -0.01 0.00 0.01 -0.01 0.02 0.03 -0.04 0.00 0.03 43 1 -0.02 0.01 0.02 0.20 -0.15 -0.16 0.12 -0.12 -0.11 44 1 -0.02 -0.01 0.02 0.06 0.16 -0.24 0.02 0.11 -0.18 45 1 -0.01 0.01 -0.01 0.02 -0.06 0.07 -0.01 -0.03 0.03 46 1 0.00 0.00 -0.02 -0.02 0.01 0.09 -0.01 0.00 0.04 47 1 -0.01 -0.01 0.00 0.03 0.04 0.02 0.00 0.02 0.00 48 1 -0.01 0.00 0.00 0.02 0.02 0.01 -0.01 0.02 -0.01 49 1 0.00 0.01 0.01 -0.03 -0.04 -0.03 -0.05 -0.01 -0.03 50 1 0.00 0.00 0.01 0.02 0.01 -0.06 -0.02 0.01 -0.04 13 14 15 A A A Frequencies -- 170.4794 186.0064 196.3757 Red. masses -- 2.2324 2.6282 2.0499 Frc consts -- 0.0382 0.0536 0.0466 IR Inten -- 0.5487 1.9624 2.1377 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 0.01 0.05 -0.01 0.01 0.02 -0.01 0.02 2 6 -0.01 -0.01 -0.02 0.05 0.00 0.02 0.04 -0.01 0.01 3 6 -0.01 0.00 -0.04 0.05 0.01 0.02 0.04 0.01 -0.01 4 6 -0.03 -0.01 0.02 0.04 0.01 0.00 0.02 -0.01 0.03 5 6 -0.04 -0.01 0.07 0.02 0.00 -0.03 -0.01 -0.01 0.03 6 6 -0.03 0.00 0.03 0.05 -0.01 -0.01 0.01 -0.02 0.02 7 6 -0.07 -0.04 -0.02 0.10 0.02 0.02 0.02 -0.04 0.00 8 1 -0.04 0.01 0.05 0.09 0.00 -0.05 0.04 0.00 0.02 9 1 -0.18 -0.10 -0.02 0.19 0.05 0.02 -0.04 -0.08 0.00 10 1 -0.01 -0.07 -0.13 0.07 0.02 0.10 0.06 -0.07 -0.06 11 6 0.01 0.06 0.03 0.03 -0.04 -0.01 0.04 0.01 0.02 12 1 0.10 0.12 0.07 -0.04 -0.08 -0.04 0.10 0.05 0.04 13 1 0.00 0.01 0.07 0.06 0.03 -0.03 0.02 -0.03 0.05 14 1 -0.01 0.12 -0.07 0.08 -0.09 0.06 0.02 0.05 -0.04 15 6 -0.03 -0.01 0.09 0.01 0.01 -0.04 -0.01 0.01 -0.01 16 6 -0.03 -0.09 -0.06 -0.02 0.04 -0.05 -0.04 0.04 -0.05 17 6 -0.01 -0.03 -0.05 -0.05 0.02 -0.03 -0.05 0.04 -0.05 18 6 0.02 0.02 0.00 -0.10 0.05 0.02 -0.10 0.05 -0.04 19 1 0.02 0.24 0.26 -0.10 0.01 0.02 -0.11 0.00 -0.03 20 1 -0.23 -0.06 -0.11 -0.07 0.14 0.02 -0.10 0.08 -0.04 21 1 0.30 -0.08 -0.09 -0.15 0.05 0.08 -0.14 0.06 -0.03 22 6 -0.01 -0.01 -0.06 -0.04 0.01 -0.01 -0.03 0.02 -0.02 23 6 -0.01 0.01 -0.04 -0.06 -0.06 -0.04 -0.04 -0.01 0.04 24 6 0.02 0.10 0.12 -0.07 0.08 0.14 -0.01 -0.03 0.04 25 6 0.03 0.03 0.04 -0.07 0.02 0.03 -0.02 -0.02 0.05 26 6 0.01 0.00 -0.02 -0.08 -0.01 -0.08 -0.01 -0.01 0.14 27 6 0.02 0.00 0.00 -0.03 -0.02 -0.03 0.01 0.00 0.04 28 8 0.02 0.00 0.00 0.01 0.05 0.03 0.02 -0.02 -0.05 29 8 0.02 -0.02 -0.01 0.00 -0.13 -0.01 0.02 0.04 -0.04 30 1 0.03 -0.02 0.00 0.07 -0.12 0.06 0.03 0.05 -0.17 31 1 0.03 -0.02 -0.08 -0.06 0.00 -0.16 -0.02 0.01 0.15 32 6 0.14 -0.02 -0.04 -0.03 0.00 0.01 -0.02 -0.02 -0.10 33 1 0.21 0.07 -0.07 -0.20 0.12 -0.18 0.29 -0.07 0.10 34 1 0.14 -0.10 -0.07 -0.06 -0.02 0.27 0.03 -0.03 -0.52 35 1 0.16 -0.06 -0.07 0.22 -0.13 -0.12 -0.39 0.03 0.02 36 1 0.03 0.20 0.25 -0.09 0.23 0.37 0.00 -0.06 0.00 37 1 -0.02 -0.09 -0.17 -0.07 -0.22 -0.25 -0.08 0.00 0.07 38 1 -0.03 -0.01 -0.06 -0.02 0.05 0.04 0.01 0.02 -0.04 39 1 -0.06 -0.18 -0.17 -0.02 0.03 -0.05 -0.07 0.04 -0.05 40 1 -0.03 0.08 0.22 0.03 0.01 -0.05 0.04 0.01 -0.02 41 6 -0.03 0.01 -0.02 0.08 -0.02 0.02 0.06 -0.03 0.01 42 1 0.04 0.04 -0.11 0.02 -0.07 0.09 -0.07 -0.07 0.18 43 1 -0.14 0.05 -0.03 0.18 -0.07 0.03 0.28 -0.17 -0.01 44 1 0.00 -0.04 0.06 0.07 0.03 -0.04 0.03 0.13 -0.17 45 1 -0.03 0.05 -0.06 0.05 0.01 0.02 0.02 0.05 -0.03 46 1 0.03 -0.02 -0.07 0.04 0.01 0.02 0.07 -0.01 -0.04 47 1 -0.01 -0.03 -0.02 0.05 0.01 0.02 0.05 -0.03 0.01 48 1 -0.01 0.00 -0.03 0.05 0.00 0.02 0.04 0.00 -0.01 49 1 -0.04 0.02 0.00 0.06 -0.02 0.01 0.02 0.01 0.02 50 1 -0.02 0.00 0.01 0.04 0.00 0.00 0.00 0.00 0.03 16 17 18 A A A Frequencies -- 210.1119 211.4191 233.9935 Red. masses -- 2.4479 2.4714 1.3241 Frc consts -- 0.0637 0.0651 0.0427 IR Inten -- 4.3499 0.8949 4.2032 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.03 0.01 0.00 0.01 -0.01 -0.01 -0.03 2 6 -0.02 0.02 0.01 0.02 0.00 0.00 -0.04 0.01 0.01 3 6 -0.02 0.00 0.02 0.03 0.01 0.00 -0.02 0.01 -0.01 4 6 0.01 0.01 -0.03 0.03 0.00 -0.01 -0.03 0.00 0.01 5 6 0.02 0.02 -0.05 0.00 -0.01 0.01 -0.03 0.01 0.00 6 6 0.01 0.02 -0.04 0.00 -0.01 0.01 -0.01 0.01 -0.01 7 6 0.03 0.06 0.01 0.01 -0.01 0.00 0.02 0.03 0.01 8 1 -0.01 -0.03 -0.10 0.03 0.02 0.02 0.00 -0.02 -0.08 9 1 0.20 0.13 0.02 -0.03 -0.03 0.00 0.15 0.07 0.02 10 1 -0.07 0.12 0.15 0.04 -0.03 -0.03 -0.04 0.06 0.11 11 6 -0.03 -0.04 -0.03 0.02 0.01 0.01 0.01 0.00 0.00 12 1 -0.21 -0.12 -0.09 0.04 0.02 0.02 -0.31 -0.12 -0.08 13 1 0.02 0.12 -0.10 0.01 -0.01 0.03 0.10 0.33 -0.08 14 1 0.07 -0.15 0.11 0.01 0.02 -0.01 0.24 -0.21 0.16 15 6 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.03 0.01 0.05 16 6 0.03 -0.02 0.08 -0.02 -0.06 -0.10 -0.02 -0.06 -0.04 17 6 0.03 -0.03 0.05 -0.02 0.03 -0.01 0.00 -0.02 -0.01 18 6 0.10 -0.03 0.04 -0.01 0.01 -0.05 0.02 -0.01 -0.01 19 1 0.11 0.02 0.02 0.00 -0.01 -0.09 0.02 0.02 0.00 20 1 0.10 -0.07 0.04 0.03 -0.02 -0.03 0.00 -0.04 -0.02 21 1 0.14 -0.05 0.03 -0.03 0.03 -0.07 0.05 -0.02 -0.02 22 6 -0.01 -0.01 0.00 -0.04 0.12 0.09 -0.01 0.01 0.00 23 6 -0.01 0.01 -0.08 -0.04 0.15 0.14 0.00 0.06 0.05 24 6 -0.04 0.08 -0.02 -0.03 0.00 -0.05 0.01 0.01 -0.02 25 6 -0.05 0.03 0.02 -0.04 -0.03 -0.02 0.01 0.00 -0.01 26 6 -0.12 -0.01 0.16 -0.05 -0.03 0.00 0.01 0.00 -0.02 27 6 -0.04 -0.01 0.04 0.01 -0.04 -0.01 0.01 -0.01 -0.01 28 8 0.04 0.05 -0.04 0.06 0.02 0.01 0.01 0.00 0.01 29 8 0.01 -0.09 -0.04 0.05 -0.11 -0.04 0.01 0.00 0.00 30 1 0.13 -0.08 -0.17 0.10 -0.10 -0.03 0.00 -0.01 0.02 31 1 -0.13 -0.02 0.24 -0.06 -0.01 0.03 0.01 0.00 -0.03 32 6 0.05 -0.02 -0.05 -0.04 -0.03 0.02 0.03 -0.01 0.01 33 1 0.32 -0.03 0.10 -0.07 -0.05 0.02 0.02 -0.01 0.00 34 1 0.08 -0.12 -0.35 -0.05 -0.02 0.05 0.03 -0.03 0.05 35 1 -0.16 0.05 0.04 -0.02 -0.01 0.02 0.07 0.00 0.01 36 1 -0.04 0.12 0.05 -0.01 -0.10 -0.21 0.03 -0.04 -0.10 37 1 0.03 -0.03 -0.16 -0.04 0.26 0.29 0.00 0.12 0.12 38 1 -0.07 -0.01 0.03 -0.04 0.11 0.07 -0.02 -0.02 -0.03 39 1 0.05 0.00 0.11 -0.05 -0.15 -0.21 -0.03 -0.12 -0.11 40 1 -0.04 -0.04 -0.02 0.00 0.09 0.16 -0.05 0.08 0.16 41 6 -0.02 0.02 -0.01 0.03 0.00 -0.01 0.01 -0.02 0.03 42 1 0.05 0.04 -0.11 0.25 0.03 -0.33 -0.19 -0.09 0.30 43 1 -0.16 0.12 0.01 -0.33 0.21 0.01 0.35 -0.22 0.02 44 1 -0.01 -0.08 0.10 0.12 -0.23 0.30 -0.05 0.19 -0.24 45 1 0.01 -0.05 0.05 0.03 0.01 0.00 -0.01 0.04 -0.02 46 1 -0.06 0.02 0.06 0.03 0.00 0.00 0.00 0.00 -0.03 47 1 -0.04 0.05 0.00 0.03 0.00 0.01 -0.08 0.03 -0.01 48 1 -0.03 0.01 0.04 0.03 0.01 0.00 -0.04 0.00 0.05 49 1 0.00 -0.03 -0.03 0.01 0.01 0.01 -0.04 -0.06 -0.04 50 1 0.02 0.01 -0.05 0.00 0.01 0.01 0.01 0.00 -0.08 19 20 21 A A A Frequencies -- 247.6235 267.5432 278.0599 Red. masses -- 1.6887 1.9137 1.9413 Frc consts -- 0.0610 0.0807 0.0884 IR Inten -- 2.6991 0.0544 1.4938 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 0.01 0.03 0.01 0.00 -0.01 -0.04 2 6 -0.02 -0.02 -0.01 0.15 -0.01 -0.10 -0.07 0.01 0.03 3 6 -0.04 -0.01 0.00 -0.04 -0.03 0.06 -0.02 0.00 0.01 4 6 -0.03 0.01 0.01 -0.02 0.00 0.05 0.00 0.00 -0.04 5 6 0.01 0.02 -0.02 -0.01 0.01 0.02 0.00 0.01 -0.05 6 6 0.01 0.01 0.00 -0.01 0.00 0.01 0.02 0.01 -0.05 7 6 0.01 0.03 0.02 0.09 -0.02 -0.01 0.05 0.09 0.04 8 1 0.04 0.11 0.13 0.06 -0.09 -0.23 0.03 0.05 0.00 9 1 -0.12 0.04 -0.01 0.33 -0.03 0.04 0.16 0.20 0.02 10 1 0.09 -0.03 -0.04 -0.02 0.04 0.13 -0.01 0.09 0.18 11 6 0.00 0.02 0.00 -0.14 -0.02 -0.03 0.03 -0.02 -0.03 12 1 0.36 0.16 0.09 -0.09 0.00 -0.01 0.38 0.09 0.03 13 1 -0.10 -0.34 0.10 -0.18 -0.17 -0.11 -0.08 -0.37 0.08 14 1 -0.25 0.26 -0.19 -0.29 0.07 -0.01 -0.22 0.20 -0.20 15 6 0.02 0.02 -0.05 -0.01 0.01 0.06 -0.02 0.00 0.05 16 6 0.04 -0.01 -0.04 -0.02 -0.02 0.00 -0.01 -0.06 -0.01 17 6 0.03 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.01 0.00 18 6 0.01 -0.03 0.02 0.01 0.00 -0.01 0.12 0.02 -0.02 19 1 0.01 -0.02 0.04 0.01 0.01 -0.01 0.13 0.09 -0.06 20 1 -0.02 -0.02 0.01 0.00 -0.02 -0.01 0.15 -0.02 0.01 21 1 0.02 -0.04 0.03 0.02 -0.01 -0.02 0.16 -0.01 0.00 22 6 0.04 -0.05 0.01 -0.02 0.01 0.00 -0.04 0.07 0.02 23 6 0.04 0.04 0.06 -0.01 0.01 0.00 -0.05 -0.01 -0.03 24 6 -0.01 0.03 -0.03 0.00 0.00 0.00 -0.01 -0.01 0.04 25 6 -0.02 0.04 -0.01 0.00 -0.01 0.00 -0.01 -0.04 0.02 26 6 -0.07 0.00 0.00 0.01 0.00 -0.01 0.04 -0.01 0.00 27 6 -0.04 0.00 -0.01 0.01 0.00 0.00 0.04 -0.02 0.01 28 8 0.01 0.06 0.00 0.00 -0.01 0.00 0.00 -0.06 0.00 29 8 -0.01 -0.10 -0.02 0.01 0.02 0.00 0.02 0.05 0.01 30 1 0.08 -0.09 -0.02 -0.01 0.02 0.01 -0.05 0.05 0.00 31 1 -0.07 -0.03 0.03 0.01 0.01 -0.02 0.03 0.02 -0.03 32 6 0.04 0.01 0.01 0.00 -0.01 0.00 -0.09 -0.01 -0.02 33 1 0.05 0.02 0.01 0.00 -0.01 0.00 -0.11 -0.02 -0.02 34 1 0.04 -0.04 0.03 0.00 -0.01 0.00 -0.08 0.06 -0.04 35 1 0.08 0.03 0.01 0.01 -0.01 0.00 -0.15 -0.05 -0.02 36 1 -0.03 -0.04 -0.12 0.01 0.00 0.00 0.01 0.07 0.14 37 1 0.08 0.13 0.15 -0.02 0.01 0.01 -0.08 -0.09 -0.13 38 1 0.03 -0.09 -0.04 -0.02 0.01 0.00 -0.05 0.10 0.06 39 1 0.08 0.01 -0.02 -0.03 -0.07 -0.06 -0.03 -0.14 -0.11 40 1 0.01 0.01 -0.07 -0.03 0.06 0.14 -0.05 0.08 0.18 41 6 -0.04 0.00 0.03 -0.02 0.04 -0.03 0.01 -0.03 0.01 42 1 -0.21 -0.04 0.27 -0.04 0.08 0.03 -0.05 -0.08 0.07 43 1 0.24 -0.15 0.03 0.01 -0.05 -0.09 0.11 -0.05 0.05 44 1 -0.11 0.17 -0.20 -0.02 0.12 -0.11 -0.01 0.00 -0.03 45 1 -0.05 -0.03 0.00 -0.11 -0.23 0.06 0.03 -0.01 0.04 46 1 -0.05 -0.01 0.01 -0.10 0.06 0.20 -0.05 0.01 0.01 47 1 0.00 -0.03 0.00 0.40 -0.04 0.01 -0.16 0.05 -0.01 48 1 -0.02 -0.03 -0.03 0.18 0.00 -0.37 -0.08 0.00 0.14 49 1 0.02 0.03 0.03 0.01 0.15 0.01 0.01 -0.08 -0.03 50 1 0.00 -0.02 0.06 -0.03 0.02 0.07 0.02 -0.01 -0.07 22 23 24 A A A Frequencies -- 284.3632 291.3862 318.1409 Red. masses -- 1.2894 2.6894 2.2801 Frc consts -- 0.0614 0.1345 0.1360 IR Inten -- 0.3365 1.1802 0.8407 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.00 -0.01 0.01 0.03 -0.03 -0.04 -0.01 2 6 -0.01 -0.01 0.00 0.02 -0.03 -0.05 0.03 -0.06 -0.06 3 6 0.00 -0.01 -0.01 -0.01 -0.03 -0.02 -0.01 -0.07 -0.01 4 6 0.00 -0.01 0.01 -0.02 -0.01 0.04 0.01 -0.03 -0.01 5 6 -0.01 -0.01 0.02 0.01 -0.01 0.04 0.00 -0.02 0.00 6 6 0.00 0.00 0.01 -0.01 0.01 0.04 -0.02 0.02 0.03 7 6 -0.01 0.01 0.03 -0.06 -0.01 0.02 0.04 0.11 0.12 8 1 -0.17 -0.31 -0.31 -0.12 -0.12 -0.05 0.14 0.31 0.35 9 1 0.47 0.10 0.09 0.04 -0.01 0.04 -0.19 0.21 0.03 10 1 -0.36 0.25 0.33 -0.17 0.08 0.05 0.24 -0.08 0.09 11 6 0.07 0.07 0.01 0.00 0.11 0.02 -0.04 0.19 -0.04 12 1 0.20 0.15 0.07 -0.19 0.11 0.04 -0.19 0.28 0.07 13 1 0.04 -0.01 0.09 0.07 0.33 -0.05 0.00 0.33 -0.16 14 1 0.03 0.14 -0.12 0.17 0.00 0.04 0.05 0.15 -0.12 15 6 -0.01 -0.05 -0.04 0.04 -0.04 -0.09 0.00 -0.05 -0.05 16 6 -0.02 0.00 0.01 0.04 0.00 -0.05 0.00 -0.02 -0.01 17 6 -0.02 -0.01 -0.01 0.05 0.01 -0.07 -0.01 -0.02 0.02 18 6 -0.05 0.00 0.01 0.18 0.07 -0.02 -0.03 -0.02 0.03 19 1 -0.06 -0.03 0.03 0.20 0.17 -0.05 -0.03 -0.04 0.03 20 1 -0.06 0.03 0.00 0.21 0.09 -0.01 -0.03 0.00 0.03 21 1 -0.07 0.00 0.03 0.25 0.00 0.06 -0.05 -0.02 0.04 22 6 -0.02 -0.01 -0.01 0.05 0.02 -0.03 -0.03 0.03 0.05 23 6 -0.01 0.03 0.00 0.01 -0.03 0.08 -0.02 0.01 -0.05 24 6 0.00 0.01 -0.02 0.00 -0.02 0.10 -0.01 0.01 -0.04 25 6 0.01 0.00 -0.01 -0.02 -0.01 0.05 -0.01 -0.01 -0.03 26 6 0.01 0.00 -0.01 -0.02 -0.02 0.00 0.01 0.00 0.01 27 6 0.01 0.01 0.00 -0.02 -0.03 0.00 0.02 0.00 0.01 28 8 0.01 0.01 0.00 -0.01 -0.02 0.00 0.01 -0.01 0.00 29 8 0.00 0.01 0.00 -0.01 -0.07 -0.01 0.01 0.04 0.01 30 1 -0.01 0.01 0.01 0.03 -0.06 -0.01 -0.02 0.04 -0.01 31 1 0.01 0.00 -0.01 -0.01 -0.02 -0.05 0.00 0.02 0.04 32 6 0.05 -0.01 0.01 -0.15 0.04 -0.03 0.02 -0.02 0.01 33 1 0.06 0.00 0.01 -0.20 0.04 -0.06 0.03 -0.04 0.02 34 1 0.04 -0.05 0.02 -0.14 0.18 -0.07 0.02 -0.05 0.02 35 1 0.08 0.01 0.01 -0.25 -0.05 -0.06 0.05 0.01 0.02 36 1 0.01 -0.02 -0.06 -0.02 -0.02 0.12 0.00 0.06 0.02 37 1 -0.01 0.06 0.05 -0.01 -0.04 0.07 -0.01 -0.05 -0.12 38 1 -0.03 -0.03 -0.03 0.10 0.02 -0.04 -0.06 0.05 0.10 39 1 -0.03 0.05 0.09 0.04 0.08 0.05 0.01 0.00 0.02 40 1 -0.02 -0.13 -0.16 0.08 -0.13 -0.23 0.01 -0.07 -0.09 41 6 0.00 -0.01 -0.01 -0.05 0.03 -0.01 0.05 -0.07 0.00 42 1 0.04 0.00 -0.06 -0.08 0.07 0.07 0.07 -0.13 -0.06 43 1 -0.05 0.02 -0.01 -0.01 -0.03 -0.03 0.04 -0.04 0.02 44 1 0.02 -0.03 0.03 -0.09 0.07 -0.09 0.11 -0.09 0.07 45 1 0.00 0.02 -0.03 -0.06 -0.03 -0.05 -0.04 -0.13 -0.01 46 1 0.02 -0.02 -0.03 0.02 -0.03 -0.01 -0.04 -0.04 0.03 47 1 -0.02 -0.02 -0.01 0.09 -0.07 -0.02 0.10 -0.08 -0.03 48 1 -0.01 -0.01 0.01 0.04 -0.02 -0.12 0.04 -0.04 -0.14 49 1 -0.01 -0.02 0.00 -0.02 0.07 0.02 -0.08 -0.01 -0.03 50 1 0.01 -0.02 0.00 -0.01 -0.03 0.07 0.01 -0.07 -0.02 25 26 27 A A A Frequencies -- 341.0723 348.3496 366.7196 Red. masses -- 3.0081 2.3786 2.5918 Frc consts -- 0.2062 0.1701 0.2054 IR Inten -- 3.8511 0.9173 1.0850 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 -0.05 -0.10 0.00 0.02 0.04 -0.08 0.01 0.00 2 6 -0.04 -0.01 -0.01 0.00 -0.01 -0.02 -0.02 0.02 -0.05 3 6 0.03 -0.05 -0.01 -0.03 -0.01 0.00 -0.10 0.08 -0.03 4 6 0.02 -0.05 -0.01 -0.02 -0.01 -0.01 -0.11 0.03 0.01 5 6 0.02 -0.04 0.05 0.01 0.00 -0.01 -0.10 0.03 -0.01 6 6 -0.01 -0.02 0.00 0.00 0.00 0.01 -0.07 0.00 0.04 7 6 -0.03 0.04 0.05 -0.08 -0.04 -0.02 0.10 -0.05 -0.03 8 1 -0.07 -0.05 0.00 -0.16 -0.19 -0.13 0.15 0.04 -0.19 9 1 0.12 0.15 0.04 0.06 -0.04 0.01 0.18 -0.17 0.03 10 1 -0.14 0.09 0.21 -0.23 0.10 0.02 0.15 -0.11 -0.02 11 6 -0.10 0.04 -0.06 0.02 0.01 0.02 0.04 -0.01 0.09 12 1 -0.11 0.12 0.02 0.01 0.01 0.02 0.13 -0.04 0.05 13 1 -0.11 -0.03 -0.17 0.03 0.06 0.05 0.03 -0.01 0.21 14 1 -0.18 0.12 -0.10 0.06 -0.01 0.01 0.07 -0.02 0.05 15 6 0.04 0.08 0.16 0.04 0.06 0.01 -0.06 0.07 -0.05 16 6 0.00 0.09 0.05 0.05 -0.04 -0.12 -0.01 0.04 0.01 17 6 0.02 0.10 0.00 0.04 0.01 0.02 0.00 0.01 0.02 18 6 -0.05 0.05 -0.07 -0.06 -0.01 0.02 0.09 0.00 0.00 19 1 -0.06 -0.02 -0.07 -0.08 -0.07 0.07 0.11 0.07 -0.05 20 1 -0.07 -0.03 -0.07 -0.08 0.04 0.00 0.13 -0.05 0.03 21 1 -0.08 0.11 -0.17 -0.12 0.02 0.02 0.13 -0.02 0.01 22 6 0.09 -0.04 -0.06 0.07 0.08 0.16 0.02 -0.02 0.02 23 6 0.08 -0.07 0.04 0.08 -0.06 -0.09 0.03 -0.04 0.01 24 6 0.05 -0.05 0.03 0.03 0.02 -0.07 0.01 -0.02 0.00 25 6 0.04 0.04 0.04 0.02 0.01 -0.08 0.01 0.01 0.00 26 6 -0.01 0.01 0.00 -0.02 0.00 0.07 0.00 0.01 0.01 27 6 -0.06 0.01 -0.01 -0.02 0.00 0.02 -0.02 0.01 0.00 28 8 -0.02 0.05 -0.01 -0.02 -0.01 -0.02 -0.01 0.02 0.00 29 8 -0.03 -0.09 -0.01 -0.01 -0.02 0.01 -0.01 -0.02 0.00 30 1 0.07 -0.09 0.00 0.03 -0.01 -0.06 0.02 -0.01 -0.01 31 1 0.00 -0.05 -0.01 -0.03 -0.01 0.17 0.00 -0.01 0.02 32 6 -0.01 0.07 -0.01 -0.04 0.04 0.00 0.01 0.01 0.00 33 1 -0.02 0.08 -0.03 -0.09 -0.04 0.04 0.01 0.01 0.00 34 1 -0.01 0.12 -0.03 -0.04 0.09 0.03 0.01 0.01 0.00 35 1 -0.06 0.02 -0.03 -0.05 0.09 0.04 0.02 0.02 0.00 36 1 0.00 -0.11 -0.03 -0.02 0.15 0.15 -0.01 -0.03 0.00 37 1 0.06 0.00 0.14 0.12 -0.22 -0.33 0.05 -0.03 0.00 38 1 0.17 -0.06 -0.12 0.07 0.19 0.30 0.05 -0.01 0.02 39 1 -0.05 -0.01 -0.07 0.07 -0.17 -0.29 0.06 0.06 0.03 40 1 0.08 0.18 0.31 0.02 0.19 0.21 -0.06 0.06 -0.07 41 6 0.06 -0.08 -0.01 -0.01 -0.03 0.01 0.13 -0.14 0.00 42 1 0.11 -0.11 -0.11 -0.06 -0.07 0.07 0.18 -0.36 -0.21 43 1 -0.02 -0.04 -0.01 0.08 -0.06 0.02 0.10 -0.09 0.02 44 1 0.12 -0.12 0.08 -0.02 0.01 -0.04 0.36 -0.12 0.21 45 1 0.05 -0.03 0.00 -0.03 -0.05 0.01 -0.15 0.11 -0.08 46 1 0.03 -0.05 -0.01 -0.04 0.00 0.03 -0.05 0.05 -0.07 47 1 -0.13 0.04 -0.05 0.03 -0.03 0.00 0.09 -0.02 0.00 48 1 -0.05 0.01 0.09 0.00 -0.02 -0.05 -0.01 0.00 -0.18 49 1 -0.14 -0.16 -0.14 0.04 0.08 0.05 -0.11 0.03 -0.01 50 1 0.08 -0.04 -0.23 -0.03 0.00 0.10 -0.08 0.02 -0.01 28 29 30 A A A Frequencies -- 377.9789 395.0345 406.4404 Red. masses -- 2.0457 3.9084 2.6958 Frc consts -- 0.1722 0.3594 0.2624 IR Inten -- 1.3212 1.4034 4.3724 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.06 0.12 0.00 -0.02 -0.02 0.05 0.10 0.05 2 6 0.01 -0.03 -0.03 0.01 -0.01 0.02 -0.01 0.07 -0.01 3 6 -0.06 -0.04 0.03 0.03 -0.01 0.00 -0.01 0.04 0.01 4 6 0.00 0.00 -0.12 0.02 -0.01 0.01 -0.12 -0.13 0.19 5 6 0.02 0.00 -0.07 0.01 -0.01 0.01 -0.02 -0.08 0.03 6 6 0.03 0.01 -0.04 0.00 -0.01 0.01 0.03 -0.02 -0.09 7 6 -0.09 0.03 -0.02 -0.03 -0.01 0.01 0.03 0.09 0.02 8 1 -0.14 -0.06 0.07 -0.05 -0.05 -0.01 0.06 0.15 0.13 9 1 -0.14 0.09 -0.05 0.01 0.00 0.01 -0.01 0.24 -0.05 10 1 -0.15 0.10 -0.04 -0.07 0.02 0.03 0.09 0.01 0.11 11 6 0.07 0.01 -0.03 -0.01 0.01 -0.01 0.06 -0.04 -0.09 12 1 0.03 -0.01 -0.05 -0.03 0.03 0.01 0.06 -0.06 -0.11 13 1 0.09 0.10 0.01 -0.01 0.00 -0.04 0.07 0.00 -0.05 14 1 0.15 -0.05 -0.03 -0.03 0.02 -0.02 0.10 -0.07 -0.08 15 6 -0.01 0.04 0.05 0.02 0.02 -0.02 0.01 -0.05 0.01 16 6 -0.01 0.02 0.04 0.00 0.02 -0.08 -0.02 -0.01 0.00 17 6 -0.01 0.03 0.02 -0.02 0.05 -0.01 0.00 0.02 -0.01 18 6 0.01 0.00 -0.02 0.11 0.06 -0.04 -0.01 0.02 -0.01 19 1 0.02 0.00 -0.05 0.13 0.15 -0.12 -0.01 0.01 -0.01 20 1 0.02 -0.06 -0.01 0.18 0.01 0.00 -0.01 0.02 -0.01 21 1 0.02 0.02 -0.07 0.16 0.02 -0.01 -0.02 0.02 -0.01 22 6 -0.02 -0.02 -0.06 0.01 0.03 0.08 0.01 0.01 0.01 23 6 -0.03 0.00 0.02 -0.03 -0.18 0.05 0.02 -0.03 0.00 24 6 -0.01 -0.02 0.02 -0.07 -0.17 0.00 0.02 -0.02 0.00 25 6 -0.01 0.00 0.03 -0.09 -0.07 -0.04 0.01 0.01 0.00 26 6 0.00 0.00 -0.02 -0.06 0.01 -0.02 0.00 0.00 0.01 27 6 0.00 0.01 -0.01 -0.04 0.10 -0.01 -0.02 0.01 0.00 28 8 0.01 0.02 0.01 0.03 0.20 0.02 -0.01 0.02 0.00 29 8 0.00 0.01 0.00 -0.05 0.10 0.00 -0.01 -0.01 0.00 30 1 -0.01 0.01 0.02 -0.07 0.10 -0.02 0.02 -0.01 -0.01 31 1 0.01 0.00 -0.06 -0.07 0.03 -0.01 0.00 -0.01 0.02 32 6 0.02 -0.02 0.00 0.11 -0.19 0.03 0.01 0.01 0.00 33 1 0.04 0.01 -0.01 0.23 -0.14 0.06 0.00 0.01 0.00 34 1 0.02 -0.05 -0.01 0.09 -0.46 0.08 0.01 0.02 0.00 35 1 0.02 -0.04 -0.01 0.29 -0.08 0.05 0.01 0.01 0.00 36 1 0.00 -0.06 -0.04 -0.16 -0.18 0.04 0.00 -0.02 0.00 37 1 -0.05 0.05 0.10 -0.05 -0.21 0.02 0.01 -0.04 -0.01 38 1 -0.01 -0.06 -0.11 0.12 0.09 0.12 0.03 0.03 0.03 39 1 -0.01 -0.02 -0.01 -0.01 -0.03 -0.14 -0.05 -0.01 0.02 40 1 -0.05 0.08 0.13 0.06 0.07 0.05 0.05 -0.04 0.01 41 6 0.03 -0.09 0.00 -0.02 0.03 0.01 -0.07 -0.07 -0.09 42 1 -0.01 -0.20 -0.01 -0.03 0.08 0.05 0.06 0.07 -0.19 43 1 0.09 -0.01 0.10 -0.01 0.01 -0.01 -0.24 -0.25 -0.31 44 1 0.04 -0.14 0.06 -0.06 0.04 -0.04 0.05 0.07 -0.10 45 1 -0.02 -0.29 0.13 0.04 0.03 -0.01 -0.11 0.25 -0.12 46 1 -0.23 0.07 0.20 0.05 -0.03 -0.02 0.27 -0.03 -0.08 47 1 0.09 -0.07 0.01 -0.01 0.00 0.01 -0.02 0.07 -0.01 48 1 0.01 -0.07 -0.10 0.01 0.01 0.04 -0.02 0.03 0.01 49 1 0.28 0.28 0.21 -0.03 -0.06 -0.03 0.25 0.23 0.12 50 1 -0.11 -0.01 0.39 0.03 -0.01 -0.06 -0.11 0.08 0.23 31 32 33 A A A Frequencies -- 422.9867 450.8486 478.1511 Red. masses -- 2.7408 4.2958 3.1921 Frc consts -- 0.2889 0.5145 0.4300 IR Inten -- 0.9301 3.6283 1.1547 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.10 0.00 0.04 0.10 -0.06 0.05 -0.03 0.01 2 6 0.03 -0.12 0.04 -0.07 0.12 -0.06 0.13 0.06 0.10 3 6 -0.04 0.01 -0.02 -0.01 0.01 -0.01 0.04 0.13 0.03 4 6 -0.07 0.06 0.15 -0.04 -0.11 -0.04 -0.02 0.00 -0.07 5 6 -0.01 0.08 0.02 0.06 -0.06 0.04 -0.07 -0.03 -0.10 6 6 0.07 0.00 -0.04 0.03 -0.02 0.08 0.00 -0.16 0.01 7 6 -0.12 0.02 -0.01 0.03 -0.08 0.04 -0.02 -0.12 0.14 8 1 -0.22 -0.17 0.09 0.04 -0.07 -0.07 -0.03 -0.15 0.23 9 1 -0.15 0.10 -0.05 0.11 -0.15 0.08 -0.03 0.01 0.09 10 1 -0.25 0.16 -0.04 0.02 -0.06 0.04 -0.05 -0.13 0.23 11 6 -0.05 -0.03 -0.09 -0.04 0.03 0.06 0.02 0.04 -0.08 12 1 -0.10 -0.03 -0.08 -0.10 0.08 0.12 -0.05 0.21 0.09 13 1 -0.06 -0.10 -0.21 -0.03 0.03 -0.03 0.05 0.12 -0.17 14 1 -0.14 0.01 -0.01 -0.06 0.05 0.05 0.08 0.06 -0.27 15 6 0.01 0.12 -0.01 0.13 0.12 0.01 -0.07 0.08 -0.06 16 6 0.04 0.05 -0.02 0.12 0.11 -0.03 -0.04 0.03 -0.04 17 6 0.01 -0.05 0.00 0.06 -0.03 0.01 -0.05 0.03 0.09 18 6 0.02 -0.03 0.03 -0.02 -0.04 0.02 0.05 -0.03 0.01 19 1 0.03 0.00 0.03 -0.03 -0.08 0.05 0.09 0.04 -0.12 20 1 0.02 -0.02 0.02 -0.05 -0.04 0.01 0.14 -0.18 0.08 21 1 0.04 -0.05 0.05 -0.03 -0.02 -0.01 0.09 -0.01 -0.06 22 6 -0.02 -0.02 -0.01 0.02 -0.06 -0.05 -0.03 -0.05 0.01 23 6 -0.02 0.05 0.01 -0.02 0.08 0.03 0.00 -0.01 -0.01 24 6 -0.04 0.05 0.00 -0.10 0.13 0.02 0.00 0.01 -0.01 25 6 -0.04 -0.02 -0.01 -0.12 -0.05 -0.04 0.02 0.04 0.00 26 6 -0.02 -0.01 -0.01 -0.07 -0.02 -0.03 0.01 0.02 0.00 27 6 0.03 -0.02 0.01 0.07 -0.03 0.02 0.01 -0.01 0.00 28 8 0.02 -0.04 0.00 0.05 -0.06 0.01 -0.02 -0.05 -0.01 29 8 0.02 0.04 0.01 0.04 0.10 0.01 0.02 -0.02 0.00 30 1 -0.05 0.04 0.00 -0.13 0.09 -0.02 0.04 -0.02 0.01 31 1 -0.03 0.04 -0.02 -0.09 0.10 -0.06 0.01 0.01 0.01 32 6 -0.02 -0.04 0.00 -0.05 -0.12 0.01 0.03 0.05 0.00 33 1 -0.01 -0.04 0.01 -0.03 -0.12 0.02 0.03 0.06 0.00 34 1 -0.02 -0.06 0.01 -0.06 -0.19 0.04 0.03 0.05 0.00 35 1 0.00 -0.02 0.01 0.01 -0.07 0.02 0.03 0.05 0.00 36 1 -0.02 0.07 0.01 -0.09 0.15 0.05 -0.01 -0.01 -0.03 37 1 0.01 0.06 0.00 0.04 0.11 0.04 0.03 0.02 0.01 38 1 -0.05 -0.04 -0.02 -0.02 -0.12 -0.12 -0.02 -0.10 -0.05 39 1 0.12 0.07 -0.01 0.20 0.10 -0.04 0.03 -0.04 -0.16 40 1 0.00 0.10 -0.04 0.22 0.14 0.04 -0.07 0.17 0.08 41 6 0.12 0.02 0.02 -0.08 -0.14 -0.05 -0.08 -0.01 -0.02 42 1 0.18 -0.07 -0.13 -0.09 -0.12 -0.04 -0.10 0.04 0.05 43 1 0.06 -0.07 -0.08 -0.09 -0.13 -0.04 -0.06 0.02 0.01 44 1 0.32 0.13 0.12 -0.10 -0.16 -0.06 -0.17 -0.06 -0.07 45 1 -0.14 0.23 -0.16 0.02 -0.04 0.03 0.09 0.24 0.04 46 1 0.06 -0.11 -0.22 0.07 0.07 0.11 0.08 0.07 -0.06 47 1 0.04 -0.12 0.04 -0.19 0.21 -0.12 0.22 0.09 0.14 48 1 0.02 -0.17 0.00 -0.10 0.07 0.10 0.13 0.01 -0.02 49 1 0.07 -0.16 0.00 -0.05 0.11 -0.10 0.01 -0.11 -0.01 50 1 0.12 -0.11 -0.03 0.07 0.09 -0.09 -0.02 0.11 -0.12 34 35 36 A A A Frequencies -- 490.5224 507.4037 534.4078 Red. masses -- 2.8103 3.5593 3.4552 Frc consts -- 0.3984 0.5399 0.5814 IR Inten -- 0.5569 3.4936 4.7699 Atom AN X Y Z X Y Z X Y Z 1 6 0.18 0.03 -0.04 0.00 0.00 -0.01 -0.12 -0.04 0.04 2 6 -0.02 0.05 -0.02 -0.01 0.00 -0.01 0.06 0.00 0.06 3 6 -0.09 0.08 -0.02 -0.01 0.00 0.00 0.02 0.05 0.02 4 6 -0.05 0.03 -0.08 -0.03 -0.02 0.05 0.00 0.02 -0.04 5 6 0.00 0.03 0.05 0.04 0.01 -0.04 -0.05 -0.01 -0.04 6 6 0.12 -0.02 0.06 0.01 0.02 0.03 -0.08 -0.07 -0.06 7 6 0.01 -0.07 0.07 -0.01 -0.02 0.00 0.00 -0.01 0.03 8 1 -0.03 -0.14 0.15 -0.02 -0.04 -0.04 0.03 0.05 0.05 9 1 -0.08 -0.09 0.05 0.00 -0.08 0.02 0.03 0.10 0.00 10 1 -0.02 -0.02 -0.03 -0.03 0.01 -0.05 0.03 -0.09 0.15 11 6 -0.05 0.00 -0.01 -0.02 0.02 0.05 0.04 -0.02 -0.07 12 1 -0.18 0.06 0.06 -0.02 0.03 0.05 0.10 0.02 -0.04 13 1 -0.05 -0.06 -0.26 -0.02 0.02 0.03 0.06 0.06 0.05 14 1 -0.17 0.07 0.05 -0.02 0.03 0.04 0.15 -0.05 -0.20 15 6 -0.02 -0.03 0.03 0.06 0.03 -0.07 -0.02 0.04 0.07 16 6 -0.02 -0.04 0.04 0.09 -0.04 -0.04 0.04 0.00 0.09 17 6 0.00 -0.10 -0.14 0.05 0.04 0.15 0.09 -0.08 -0.12 18 6 -0.01 0.01 0.01 -0.02 -0.08 0.06 -0.04 -0.01 0.00 19 1 -0.02 0.07 0.13 -0.05 -0.23 0.04 -0.07 -0.06 0.19 20 1 -0.07 0.25 -0.06 -0.03 -0.21 0.07 -0.15 0.23 -0.09 21 1 0.02 -0.09 0.20 -0.11 0.05 -0.12 -0.07 -0.04 0.12 22 6 -0.02 0.07 0.04 -0.08 0.08 -0.05 0.08 0.03 -0.03 23 6 -0.01 0.00 0.00 -0.09 0.06 -0.13 0.07 0.09 0.01 24 6 0.04 -0.06 -0.01 0.08 -0.07 -0.01 0.07 0.07 0.03 25 6 0.05 -0.01 0.02 0.05 -0.05 0.23 0.02 -0.11 -0.01 26 6 0.04 0.00 0.01 0.08 -0.02 -0.03 0.00 -0.08 0.00 27 6 -0.03 0.02 -0.01 -0.05 0.04 -0.07 -0.04 0.00 0.00 28 8 -0.01 0.06 0.00 0.00 0.13 0.02 0.06 0.13 0.02 29 8 -0.03 -0.03 -0.01 -0.05 -0.03 -0.03 -0.06 0.04 -0.02 30 1 0.03 -0.03 0.01 -0.06 -0.05 0.22 -0.14 0.04 -0.09 31 1 0.05 -0.05 0.02 0.11 -0.10 -0.12 0.01 -0.10 0.00 32 6 0.00 0.01 0.00 -0.03 -0.04 -0.01 -0.10 -0.14 0.00 33 1 -0.01 0.01 -0.01 0.04 0.12 -0.10 -0.20 -0.20 -0.01 34 1 0.01 0.05 -0.02 -0.01 0.05 -0.18 -0.10 0.01 0.00 35 1 -0.03 -0.02 -0.01 -0.21 -0.29 -0.10 -0.19 -0.16 0.00 36 1 0.07 -0.06 -0.03 0.25 -0.07 -0.13 0.14 0.14 0.09 37 1 -0.07 -0.05 -0.04 -0.22 0.06 -0.04 0.07 0.04 -0.05 38 1 -0.03 0.19 0.20 -0.21 0.01 -0.08 0.05 0.08 0.05 39 1 -0.05 0.08 0.20 0.17 -0.12 -0.16 0.03 0.05 0.15 40 1 -0.06 -0.18 -0.18 0.02 0.11 0.07 -0.06 0.01 0.04 41 6 -0.01 -0.05 -0.02 -0.02 -0.02 0.00 -0.01 0.01 0.00 42 1 -0.04 -0.17 -0.04 -0.01 -0.01 -0.01 -0.02 0.01 0.01 43 1 0.05 0.01 0.06 -0.02 -0.06 -0.04 -0.01 0.04 0.02 44 1 0.03 -0.07 0.05 0.01 0.03 -0.02 -0.04 -0.02 0.00 45 1 -0.05 -0.03 0.04 -0.05 0.10 -0.06 0.05 0.11 0.03 46 1 -0.15 0.13 0.06 0.08 -0.04 -0.06 0.00 0.01 -0.05 47 1 -0.14 0.18 -0.07 -0.01 0.01 -0.01 0.25 -0.08 0.14 48 1 -0.08 -0.14 0.12 -0.01 -0.01 -0.01 0.10 0.08 -0.17 49 1 0.13 0.02 -0.06 -0.06 -0.03 -0.04 -0.08 -0.08 0.05 50 1 0.20 0.03 -0.05 0.06 0.00 -0.06 -0.18 0.05 -0.02 37 38 39 A A A Frequencies -- 546.1131 580.1537 581.9912 Red. masses -- 3.0612 2.3569 2.3356 Frc consts -- 0.5379 0.4674 0.4661 IR Inten -- 3.4183 11.7967 5.8432 Atom AN X Y Z X Y Z X Y Z 1 6 -0.09 0.00 0.01 -0.03 0.02 -0.02 0.01 -0.03 0.03 2 6 0.01 0.00 0.01 -0.07 0.02 -0.08 0.07 -0.02 0.10 3 6 0.08 -0.07 0.01 -0.03 0.01 -0.02 -0.02 0.06 0.02 4 6 0.04 -0.05 0.00 0.02 0.05 0.03 -0.05 -0.01 -0.05 5 6 0.01 -0.03 0.02 -0.02 0.00 0.04 0.01 0.01 -0.05 6 6 -0.05 -0.01 -0.03 -0.02 -0.09 -0.02 0.01 0.06 0.02 7 6 -0.01 0.03 -0.03 0.01 -0.08 0.08 -0.01 0.07 -0.06 8 1 0.01 0.07 -0.07 0.04 -0.04 0.11 -0.03 0.03 -0.06 9 1 0.05 0.07 -0.03 0.03 0.00 0.05 -0.04 0.01 -0.04 10 1 -0.01 0.00 0.05 0.04 -0.14 0.17 -0.02 0.11 -0.14 11 6 0.01 -0.01 -0.01 0.03 -0.03 -0.08 -0.02 0.02 0.05 12 1 0.06 -0.03 -0.04 0.01 0.03 -0.02 0.00 -0.02 0.01 13 1 0.02 0.02 0.08 0.04 0.01 -0.09 -0.03 0.00 0.07 14 1 0.07 -0.04 -0.04 0.07 -0.03 -0.17 -0.04 0.02 0.11 15 6 0.03 0.16 0.04 0.00 -0.03 0.00 0.00 -0.05 0.03 16 6 0.01 0.14 -0.02 0.01 -0.03 0.00 0.02 -0.06 0.05 17 6 -0.05 -0.16 -0.14 0.03 0.03 0.00 0.06 0.02 -0.03 18 6 0.03 -0.05 0.04 -0.01 0.03 -0.02 -0.02 0.04 -0.03 19 1 0.06 0.16 0.10 -0.02 -0.02 0.00 -0.05 -0.04 0.05 20 1 0.04 0.19 0.00 -0.03 0.04 -0.03 -0.08 0.12 -0.08 21 1 0.15 -0.24 0.33 -0.04 0.05 -0.04 -0.08 0.07 -0.03 22 6 -0.08 0.03 0.08 0.06 0.00 0.03 0.06 0.03 0.01 23 6 -0.07 0.00 -0.02 0.05 -0.02 -0.02 0.03 -0.04 0.00 24 6 -0.02 -0.06 -0.05 -0.03 0.02 -0.06 -0.05 0.00 -0.04 25 6 0.00 0.04 0.10 -0.08 0.02 0.12 -0.08 0.04 0.09 26 6 0.03 0.04 -0.01 -0.05 0.01 -0.01 -0.06 0.03 -0.01 27 6 0.01 0.01 -0.04 0.05 0.00 -0.08 0.05 0.00 -0.06 28 8 -0.04 -0.04 0.00 0.00 -0.04 0.01 -0.01 -0.06 0.00 29 8 0.02 -0.03 0.00 0.03 0.02 -0.01 0.04 0.01 -0.01 30 1 0.04 -0.05 0.24 -0.19 -0.03 0.57 -0.12 -0.02 0.47 31 1 0.03 0.03 -0.01 -0.07 0.07 0.03 -0.07 0.09 0.02 32 6 0.05 0.06 0.00 -0.01 -0.02 0.01 0.01 0.00 0.01 33 1 0.14 0.17 -0.04 0.12 0.14 -0.05 0.13 0.13 -0.04 34 1 0.06 0.01 -0.07 0.00 -0.09 -0.11 0.01 -0.11 -0.07 35 1 0.03 -0.03 -0.04 -0.05 -0.15 -0.06 0.01 -0.08 -0.04 36 1 0.01 -0.13 -0.18 -0.04 -0.01 -0.10 -0.08 -0.05 -0.09 37 1 -0.08 0.01 0.00 0.12 0.02 0.00 0.06 0.00 0.03 38 1 -0.12 0.19 0.32 0.10 0.03 0.05 0.10 0.08 0.05 39 1 0.11 0.18 0.02 -0.02 -0.02 0.01 -0.04 -0.06 0.06 40 1 0.16 0.15 0.01 0.00 -0.04 -0.01 -0.09 -0.06 0.03 41 6 -0.01 -0.03 -0.01 0.07 0.10 0.05 -0.07 -0.08 -0.04 42 1 0.00 0.05 0.00 0.07 0.08 0.03 -0.09 -0.12 -0.03 43 1 -0.06 -0.02 -0.03 0.08 0.10 0.05 -0.04 -0.07 -0.02 44 1 -0.06 -0.06 -0.03 0.09 0.11 0.06 -0.07 -0.09 -0.04 45 1 0.11 -0.08 0.03 -0.07 -0.13 -0.01 0.02 0.23 0.00 46 1 0.08 -0.05 0.04 -0.10 0.07 0.08 0.04 -0.03 -0.13 47 1 0.02 -0.05 0.02 -0.17 0.05 -0.12 0.29 -0.07 0.19 48 1 0.04 0.12 0.00 -0.08 0.01 0.05 0.10 -0.05 -0.16 49 1 -0.06 0.01 0.03 0.09 0.18 0.03 -0.12 -0.24 -0.02 50 1 -0.11 0.01 0.03 -0.17 0.00 0.16 0.14 0.02 -0.19 40 41 42 A A A Frequencies -- 603.6673 627.3741 655.0299 Red. masses -- 2.4979 1.8689 3.4873 Frc consts -- 0.5363 0.4334 0.8816 IR Inten -- 12.9556 59.1509 23.8693 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.00 -0.01 -0.02 0.00 0.00 0.00 0.00 0.01 2 6 0.02 -0.01 0.01 -0.01 0.00 -0.01 0.01 0.00 0.01 3 6 0.05 -0.04 0.00 0.00 0.00 0.00 0.00 0.01 0.00 4 6 0.02 -0.02 -0.02 0.00 0.00 0.01 0.00 0.01 -0.04 5 6 -0.04 -0.02 0.06 0.02 0.01 -0.03 -0.03 -0.01 0.09 6 6 0.03 0.05 0.01 -0.01 -0.01 0.00 0.00 0.00 -0.01 7 6 0.00 0.05 -0.04 0.00 -0.02 0.01 0.00 0.02 -0.02 8 1 -0.01 0.03 -0.05 0.00 -0.01 0.01 0.00 0.03 -0.01 9 1 -0.01 0.02 -0.04 0.00 -0.02 0.01 0.01 0.05 -0.03 10 1 -0.01 0.08 -0.09 0.00 -0.02 0.01 0.00 0.01 0.01 11 6 -0.02 0.01 0.04 0.00 0.00 0.00 0.00 -0.01 -0.02 12 1 -0.03 -0.04 0.00 0.01 0.01 0.01 0.00 -0.04 -0.04 13 1 -0.03 -0.04 0.00 0.01 0.01 0.01 0.00 -0.03 -0.02 14 1 -0.07 0.02 0.12 0.02 0.00 -0.03 -0.01 -0.01 0.02 15 6 -0.07 0.01 -0.02 0.02 0.01 0.00 0.00 -0.01 0.00 16 6 -0.12 0.06 -0.06 0.03 -0.01 0.02 -0.02 0.01 -0.03 17 6 -0.12 0.00 0.03 0.02 -0.01 0.00 -0.01 0.01 0.02 18 6 0.02 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 19 1 0.08 0.19 -0.17 -0.01 -0.07 0.04 0.01 0.01 -0.04 20 1 0.15 -0.12 0.09 -0.02 -0.01 -0.01 0.02 -0.05 0.02 21 1 0.13 -0.08 0.04 -0.03 0.01 -0.02 0.01 0.01 -0.03 22 6 0.01 -0.11 0.07 -0.04 0.03 -0.06 0.03 -0.04 0.02 23 6 0.09 0.04 -0.02 -0.06 0.01 0.05 0.04 0.05 0.00 24 6 0.05 0.09 -0.03 0.00 -0.03 0.07 0.00 0.06 -0.03 25 6 0.04 -0.04 0.02 0.04 -0.02 -0.16 -0.04 -0.05 0.03 26 6 0.01 -0.06 0.05 0.03 0.02 0.11 0.13 0.11 0.00 27 6 0.00 -0.02 -0.07 -0.01 0.05 -0.03 -0.01 0.19 0.00 28 8 0.04 0.06 0.02 -0.05 0.01 -0.03 -0.20 -0.01 -0.05 29 8 -0.04 0.02 -0.04 0.03 -0.03 -0.05 0.11 -0.08 0.05 30 1 -0.31 -0.03 0.53 -0.08 -0.09 0.82 0.73 -0.03 -0.08 31 1 0.00 -0.08 0.14 0.01 0.01 0.22 0.11 0.17 -0.02 32 6 -0.04 -0.04 0.00 0.01 0.00 -0.01 -0.06 -0.19 0.01 33 1 -0.10 -0.05 -0.03 -0.08 -0.16 0.06 -0.03 -0.14 -0.01 34 1 -0.03 0.09 -0.05 0.00 0.01 0.09 -0.06 -0.21 -0.02 35 1 -0.15 -0.12 -0.02 0.08 0.16 0.06 -0.07 -0.21 -0.01 36 1 0.10 0.15 0.03 -0.04 0.03 0.18 0.06 0.12 0.03 37 1 0.26 0.05 -0.09 -0.16 -0.07 -0.01 0.14 0.04 -0.05 38 1 0.03 -0.13 0.03 -0.06 -0.02 -0.12 0.03 -0.08 -0.05 39 1 -0.11 0.06 -0.06 0.05 -0.01 0.02 -0.02 0.04 0.01 40 1 0.02 0.00 -0.05 0.00 0.02 0.01 0.05 -0.05 -0.06 41 6 -0.02 -0.03 -0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 42 1 -0.02 0.00 0.00 0.01 0.01 0.00 -0.02 -0.03 0.01 43 1 -0.03 -0.01 -0.01 0.00 -0.01 -0.01 0.02 0.03 0.03 44 1 -0.05 -0.06 -0.03 0.01 0.01 0.00 -0.02 -0.03 0.00 45 1 0.07 -0.09 0.03 -0.01 0.02 -0.01 0.02 -0.01 0.02 46 1 0.01 -0.01 0.04 0.02 -0.01 -0.01 -0.04 0.02 0.01 47 1 -0.07 0.02 -0.03 0.01 0.00 0.00 0.03 -0.01 0.02 48 1 0.01 -0.03 0.12 0.00 0.02 -0.02 0.01 -0.01 -0.02 49 1 0.06 0.00 -0.01 -0.02 0.01 0.00 0.01 -0.03 0.01 50 1 0.10 -0.02 0.00 -0.02 0.00 0.00 0.00 0.01 -0.01 43 44 45 A A A Frequencies -- 668.4298 735.6560 740.6948 Red. masses -- 3.7694 3.0007 2.8597 Frc consts -- 0.9923 0.9568 0.9244 IR Inten -- 3.0039 6.6961 20.1233 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.02 0.03 -0.09 0.01 0.03 -0.02 0.00 0.01 2 6 0.01 0.00 0.05 -0.10 0.02 -0.01 -0.03 0.01 0.00 3 6 -0.06 0.09 -0.02 -0.13 0.07 0.01 -0.04 0.02 0.00 4 6 0.01 0.04 -0.14 0.01 -0.02 0.00 0.01 -0.01 0.00 5 6 -0.07 -0.04 0.36 0.18 -0.01 -0.08 0.05 -0.01 -0.02 6 6 0.00 -0.01 -0.03 0.05 0.02 0.02 0.02 0.01 0.01 7 6 0.00 0.06 -0.04 0.01 -0.04 0.04 0.00 -0.01 0.01 8 1 0.02 0.10 0.00 -0.02 -0.10 0.06 -0.01 -0.03 0.02 9 1 0.04 0.19 -0.08 -0.03 -0.07 0.04 -0.01 -0.02 0.01 10 1 0.01 0.00 0.10 -0.02 0.01 -0.03 -0.01 0.01 -0.01 11 6 0.03 -0.06 -0.12 0.02 -0.01 -0.04 0.01 0.00 -0.01 12 1 0.03 -0.13 -0.19 0.01 0.00 -0.03 0.00 0.00 -0.01 13 1 0.01 -0.10 -0.11 0.03 0.00 -0.07 0.01 0.00 -0.02 14 1 -0.01 -0.07 -0.01 0.03 -0.01 -0.05 0.00 0.00 -0.01 15 6 0.10 -0.03 -0.01 0.15 -0.10 0.07 0.04 -0.04 0.02 16 6 0.05 0.01 -0.11 -0.01 0.05 -0.01 -0.01 0.02 -0.01 17 6 0.02 0.04 0.07 -0.11 -0.02 -0.01 -0.04 0.00 0.00 18 6 0.01 -0.04 0.04 -0.03 0.04 -0.03 -0.01 0.01 -0.01 19 1 0.00 -0.10 -0.01 0.04 0.25 -0.18 0.01 0.09 -0.06 20 1 0.02 -0.15 0.07 0.10 -0.02 0.04 0.04 0.00 0.01 21 1 -0.02 0.03 -0.07 0.10 -0.06 0.05 0.04 -0.03 0.03 22 6 -0.03 0.03 -0.01 -0.05 -0.09 0.06 0.00 -0.03 0.04 23 6 -0.05 -0.01 -0.01 -0.02 0.02 0.01 0.02 0.00 -0.04 24 6 0.00 -0.04 0.02 -0.01 0.03 -0.02 0.01 0.02 -0.01 25 6 0.01 0.01 -0.02 0.03 -0.02 -0.01 0.01 0.00 0.04 26 6 -0.02 -0.02 0.01 0.05 -0.01 0.02 -0.01 0.00 -0.04 27 6 0.00 -0.04 0.01 0.03 0.00 -0.10 -0.10 -0.01 0.32 28 8 0.04 0.00 0.01 0.00 0.01 0.03 0.02 0.01 -0.10 29 8 -0.02 0.01 -0.01 -0.03 -0.01 0.03 0.05 0.01 -0.10 30 1 -0.15 0.00 0.04 0.03 0.00 -0.15 -0.08 -0.03 0.43 31 1 -0.02 -0.04 0.00 0.02 -0.02 0.23 0.12 -0.03 -0.69 32 6 0.02 0.05 0.00 0.01 0.00 0.00 -0.01 -0.02 0.00 33 1 0.02 0.03 0.01 -0.01 0.02 -0.02 -0.06 -0.10 0.03 34 1 0.02 0.05 0.02 0.01 0.05 -0.03 -0.01 0.02 0.08 35 1 0.04 0.08 0.01 -0.04 -0.04 -0.01 0.01 0.06 0.03 36 1 -0.02 -0.03 0.04 0.01 0.06 0.02 0.07 -0.07 -0.17 37 1 -0.12 -0.03 0.00 0.09 0.01 -0.05 0.07 0.07 0.02 38 1 -0.05 -0.06 -0.11 -0.06 -0.08 0.07 -0.01 0.02 0.11 39 1 0.08 0.11 0.02 -0.12 0.00 -0.05 -0.05 -0.01 -0.04 40 1 0.31 -0.15 -0.22 0.20 -0.06 0.12 0.06 -0.01 0.05 41 6 -0.01 -0.02 -0.02 0.03 0.03 0.01 0.01 0.01 0.01 42 1 -0.09 -0.14 0.03 0.03 0.03 0.02 0.01 0.01 0.01 43 1 0.09 0.12 0.13 0.04 0.03 0.02 0.01 0.01 0.01 44 1 -0.06 -0.11 0.02 0.04 0.04 0.02 0.01 0.01 0.01 45 1 0.05 0.03 0.08 -0.10 0.24 -0.03 -0.03 0.07 -0.01 46 1 -0.18 0.09 -0.02 -0.01 -0.01 -0.12 0.00 0.00 -0.04 47 1 0.23 -0.08 0.15 0.28 -0.08 0.15 0.08 -0.02 0.04 48 1 0.03 -0.01 -0.22 -0.06 0.01 -0.45 -0.02 -0.01 -0.13 49 1 -0.05 -0.14 0.04 -0.19 -0.13 0.00 -0.05 -0.04 0.00 50 1 -0.03 0.04 -0.07 0.06 0.00 -0.09 0.02 0.00 -0.03 46 47 48 A A A Frequencies -- 803.9797 844.4571 857.9283 Red. masses -- 2.5946 2.8097 1.8254 Frc consts -- 0.9881 1.1805 0.7916 IR Inten -- 4.1321 0.9632 15.0642 Atom AN X Y Z X Y Z X Y Z 1 6 0.13 -0.03 -0.06 0.02 -0.02 -0.03 0.00 -0.01 -0.02 2 6 0.02 -0.04 0.00 0.07 -0.02 0.02 -0.03 0.00 -0.01 3 6 -0.11 0.10 0.02 0.01 0.01 -0.02 -0.01 0.00 0.03 4 6 0.03 -0.03 -0.03 -0.03 0.03 0.00 0.02 -0.02 -0.01 5 6 -0.03 -0.12 -0.02 0.02 0.03 0.00 0.02 -0.01 -0.04 6 6 -0.09 -0.10 -0.05 -0.07 -0.06 -0.03 0.01 -0.01 -0.01 7 6 -0.03 0.06 -0.08 -0.02 0.01 -0.03 0.01 0.00 -0.01 8 1 0.06 0.24 -0.15 0.04 0.12 -0.06 -0.01 -0.02 0.02 9 1 0.08 0.20 -0.11 0.05 0.10 -0.05 -0.01 0.01 -0.01 10 1 0.05 -0.10 0.13 0.04 -0.10 0.11 0.00 0.02 -0.02 11 6 -0.07 0.03 0.12 -0.04 0.00 0.04 -0.01 0.01 0.03 12 1 -0.02 0.12 0.20 0.03 0.05 0.08 -0.03 0.03 0.05 13 1 -0.04 0.14 0.24 -0.02 0.09 0.16 0.00 0.01 -0.01 14 1 0.05 0.01 -0.04 0.07 -0.03 -0.09 -0.02 0.02 0.02 15 6 0.06 -0.07 -0.02 0.06 0.04 0.05 -0.02 0.02 0.06 16 6 0.00 0.08 0.03 0.12 -0.10 0.00 -0.05 0.01 -0.05 17 6 0.00 -0.01 -0.02 -0.01 -0.05 0.04 0.00 0.02 -0.04 18 6 0.00 -0.04 0.02 -0.03 0.16 -0.11 0.01 -0.07 0.06 19 1 0.00 0.00 0.04 -0.02 0.17 -0.18 0.01 -0.10 0.03 20 1 0.01 0.02 0.01 -0.03 0.10 -0.10 0.03 -0.13 0.08 21 1 0.02 -0.08 0.08 -0.04 0.20 -0.17 0.02 -0.05 0.01 22 6 0.00 0.00 -0.02 -0.05 -0.09 0.09 0.02 0.06 -0.01 23 6 0.00 0.00 0.00 -0.06 0.03 0.03 0.02 0.05 0.08 24 6 0.00 0.00 0.02 -0.07 -0.01 -0.08 0.03 -0.08 -0.11 25 6 0.00 0.00 -0.01 0.01 -0.02 0.03 -0.02 0.01 0.04 26 6 0.00 0.00 0.01 0.11 0.02 -0.01 -0.02 0.00 -0.08 27 6 0.00 0.00 -0.01 -0.01 -0.01 0.05 -0.02 0.00 0.07 28 8 0.00 0.00 0.00 0.02 0.01 -0.01 0.00 0.00 -0.02 29 8 0.00 0.00 0.00 -0.05 -0.03 -0.03 0.01 0.01 -0.01 30 1 0.01 0.00 -0.01 -0.06 -0.03 0.00 -0.01 0.00 0.04 31 1 0.00 0.00 0.01 0.10 0.00 0.08 -0.08 0.00 0.25 32 6 0.00 0.00 0.00 0.02 0.03 0.01 0.00 0.02 0.02 33 1 -0.01 -0.02 0.00 0.05 0.08 -0.01 0.09 0.15 -0.03 34 1 0.00 0.00 0.01 0.02 0.03 -0.03 0.01 -0.04 -0.07 35 1 0.00 0.01 0.00 0.00 -0.03 -0.02 -0.01 -0.09 -0.04 36 1 0.00 -0.04 -0.05 -0.06 0.19 0.21 -0.03 0.30 0.51 37 1 -0.02 0.02 0.03 0.06 -0.08 -0.17 -0.02 -0.17 -0.19 38 1 0.00 0.09 0.10 -0.12 -0.29 -0.13 0.08 -0.20 -0.38 39 1 -0.03 -0.06 -0.16 0.22 0.08 0.23 -0.12 0.15 0.13 40 1 0.18 0.14 0.28 0.02 -0.12 -0.18 0.02 -0.11 -0.14 41 6 0.06 0.07 0.03 -0.02 -0.01 -0.01 0.02 0.01 0.01 42 1 0.05 0.17 0.09 -0.03 -0.08 -0.04 0.02 0.07 0.03 43 1 0.04 0.13 0.07 0.00 -0.04 -0.02 -0.01 0.02 0.01 44 1 -0.04 0.00 0.00 0.05 0.03 0.02 -0.02 -0.02 -0.01 45 1 -0.10 0.19 0.00 -0.03 -0.08 -0.01 0.02 0.12 0.02 46 1 -0.07 0.02 -0.10 -0.08 0.04 0.02 0.05 -0.05 -0.05 47 1 0.00 0.14 -0.01 -0.13 0.04 -0.06 0.07 0.05 0.03 48 1 -0.05 -0.33 0.04 0.04 -0.06 0.24 -0.02 -0.01 -0.11 49 1 0.26 0.10 -0.01 0.08 0.06 -0.01 0.06 0.04 0.01 50 1 -0.03 -0.03 0.10 -0.11 0.04 0.02 -0.02 -0.05 0.06 49 50 51 A A A Frequencies -- 867.6321 874.6182 891.5825 Red. masses -- 1.5566 2.1044 1.8976 Frc consts -- 0.6904 0.9485 0.8887 IR Inten -- 0.3566 12.0491 15.3949 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.02 -0.08 -0.01 -0.03 -0.03 0.01 0.02 -0.02 2 6 -0.06 0.01 -0.02 0.01 0.00 0.00 0.03 -0.01 0.02 3 6 -0.01 -0.07 0.11 0.00 0.01 0.02 -0.01 -0.04 0.01 4 6 0.03 0.00 -0.05 -0.01 0.00 0.00 -0.02 0.02 -0.01 5 6 -0.03 0.00 0.04 0.05 0.02 -0.06 0.02 0.03 0.01 6 6 0.04 0.01 -0.01 -0.01 -0.04 -0.03 -0.03 0.00 -0.01 7 6 0.01 -0.01 0.01 0.00 0.00 -0.02 -0.01 -0.01 0.01 8 1 -0.01 -0.04 0.02 0.00 0.01 0.02 0.02 0.05 -0.03 9 1 -0.01 -0.02 0.01 0.00 0.07 -0.05 0.03 -0.02 0.02 10 1 -0.01 0.02 -0.02 0.01 -0.03 0.04 0.03 -0.06 0.05 11 6 0.02 0.01 0.02 -0.03 0.01 0.06 -0.01 0.00 -0.01 12 1 -0.07 -0.01 0.02 -0.02 0.06 0.11 0.02 -0.01 -0.02 13 1 0.00 -0.06 -0.12 -0.01 0.06 0.08 0.00 0.02 0.04 14 1 -0.09 0.05 0.12 0.02 0.01 -0.03 0.03 -0.02 -0.03 15 6 -0.04 0.04 -0.03 0.02 0.06 0.15 0.02 0.00 0.01 16 6 0.02 -0.03 0.03 -0.01 -0.06 -0.12 0.02 -0.02 -0.01 17 6 0.01 -0.02 0.01 -0.02 0.02 0.01 -0.02 -0.01 0.02 18 6 0.00 0.04 -0.03 -0.01 -0.02 0.03 -0.01 0.02 -0.02 19 1 -0.01 0.01 0.00 0.01 0.00 -0.06 0.00 0.07 -0.05 20 1 -0.03 0.06 -0.05 0.04 -0.12 0.07 0.02 0.01 0.00 21 1 -0.03 0.07 -0.04 0.03 -0.01 -0.02 0.02 0.00 0.00 22 6 -0.01 -0.02 0.01 0.00 0.04 0.04 -0.02 -0.02 0.00 23 6 -0.01 0.00 -0.01 0.02 -0.04 -0.08 0.00 -0.02 -0.04 24 6 -0.02 0.01 0.00 0.04 0.02 0.07 0.04 0.02 0.07 25 6 0.00 0.00 0.00 0.01 0.01 -0.02 0.03 -0.01 -0.01 26 6 0.02 0.01 0.01 -0.07 -0.02 0.06 -0.08 -0.08 -0.15 27 6 0.00 0.00 0.00 0.01 0.01 -0.07 -0.05 0.02 0.06 28 8 0.00 0.00 0.00 -0.02 0.00 0.01 -0.03 0.02 -0.03 29 8 -0.01 -0.01 0.00 0.03 0.02 0.03 0.10 0.04 0.02 30 1 -0.01 -0.01 -0.01 0.05 0.02 -0.02 0.11 0.04 0.08 31 1 0.03 0.01 -0.03 0.00 -0.02 -0.37 -0.24 -0.15 0.77 32 6 0.00 0.00 0.00 0.00 -0.01 -0.02 0.01 0.00 0.02 33 1 0.00 -0.01 0.00 -0.07 -0.11 0.03 -0.04 0.05 -0.05 34 1 0.00 0.00 0.01 -0.01 0.02 0.06 0.03 0.12 -0.07 35 1 0.00 0.01 0.00 0.01 0.08 0.03 -0.10 -0.13 -0.03 36 1 -0.01 -0.02 -0.05 0.07 -0.15 -0.22 0.05 -0.13 -0.16 37 1 0.01 0.01 0.01 -0.01 0.13 0.16 -0.04 0.08 0.11 38 1 -0.03 0.00 0.05 0.01 -0.09 -0.14 -0.06 0.06 0.12 39 1 0.09 -0.04 0.00 -0.07 0.25 0.30 0.03 0.00 0.01 40 1 -0.09 0.04 -0.01 0.06 -0.32 -0.45 0.02 -0.04 -0.04 41 6 0.01 0.01 -0.02 0.00 -0.01 0.00 -0.02 0.00 -0.01 42 1 -0.05 -0.04 0.04 0.01 0.00 -0.01 -0.04 -0.11 -0.04 43 1 0.07 0.13 0.11 -0.02 -0.03 -0.02 0.05 0.01 0.02 44 1 -0.08 -0.11 0.00 0.02 0.02 0.00 0.04 0.01 0.04 45 1 0.09 0.44 0.03 0.02 0.07 0.02 -0.02 0.05 -0.02 46 1 0.25 -0.30 -0.24 0.00 -0.02 -0.03 0.00 -0.09 -0.08 47 1 0.20 0.24 0.08 0.01 0.08 0.00 -0.01 0.05 0.01 48 1 -0.03 0.05 -0.22 0.01 -0.01 0.01 0.02 -0.01 0.08 49 1 0.22 0.24 0.01 0.10 0.08 0.01 0.02 0.07 -0.02 50 1 -0.14 -0.16 0.26 -0.12 -0.04 0.09 -0.04 0.04 0.00 52 53 54 A A A Frequencies -- 895.5261 899.7747 917.3038 Red. masses -- 2.0945 3.0463 2.1757 Frc consts -- 0.9897 1.4531 1.0786 IR Inten -- 6.4542 8.7396 8.1960 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 -0.12 0.04 0.03 0.07 -0.03 0.09 0.12 0.06 2 6 -0.06 0.03 -0.07 0.04 -0.02 0.04 -0.07 -0.01 0.00 3 6 0.04 0.13 -0.02 -0.02 -0.07 0.01 -0.05 -0.04 -0.01 4 6 0.03 -0.04 0.02 -0.02 0.02 -0.01 0.05 -0.09 0.00 5 6 -0.03 -0.04 -0.01 0.03 0.03 -0.03 -0.05 -0.10 -0.02 6 6 0.08 -0.05 -0.01 -0.04 0.02 0.00 -0.02 0.02 0.04 7 6 0.03 0.03 -0.05 -0.01 -0.02 0.03 -0.02 0.02 0.01 8 1 -0.06 -0.15 0.14 0.03 0.06 -0.06 0.04 0.12 -0.12 9 1 -0.08 0.15 -0.11 0.04 -0.08 0.06 0.04 -0.08 0.05 10 1 -0.08 0.17 -0.10 0.05 -0.09 0.05 0.05 -0.04 -0.01 11 6 0.01 0.01 0.07 -0.01 0.00 -0.02 0.00 -0.02 -0.05 12 1 -0.10 0.06 0.13 0.06 -0.02 -0.05 0.05 -0.01 -0.04 13 1 0.00 -0.03 -0.11 0.00 0.03 0.08 0.01 0.03 0.03 14 1 -0.09 0.06 0.10 0.05 -0.03 -0.06 0.06 -0.04 -0.09 15 6 -0.03 0.05 0.01 0.01 -0.01 0.07 -0.07 0.10 0.00 16 6 0.01 -0.03 -0.01 -0.05 0.02 -0.06 0.01 -0.05 0.00 17 6 0.02 0.00 0.01 0.01 0.06 -0.02 0.02 -0.04 0.00 18 6 0.01 0.02 -0.01 0.01 -0.08 0.07 0.01 0.05 -0.03 19 1 -0.01 -0.04 0.03 0.01 -0.12 0.08 -0.01 -0.06 0.02 20 1 -0.03 0.03 -0.03 0.02 -0.09 0.07 -0.06 0.06 -0.07 21 1 -0.03 0.05 -0.03 0.02 -0.08 0.05 -0.06 0.10 -0.08 22 6 0.00 0.00 0.00 0.04 0.05 -0.04 -0.01 0.03 0.07 23 6 -0.01 -0.03 -0.02 0.01 -0.06 -0.02 -0.01 -0.03 -0.05 24 6 -0.04 0.05 0.04 -0.09 0.09 0.05 0.00 0.02 0.03 25 6 0.00 0.00 -0.01 -0.03 0.02 -0.01 0.00 0.00 0.00 26 6 0.06 0.02 -0.05 0.19 0.12 -0.03 0.00 0.00 -0.01 27 6 -0.01 -0.01 0.05 0.03 -0.03 0.08 0.00 0.00 0.00 28 8 0.02 0.00 -0.01 0.06 -0.03 0.00 0.00 0.00 0.00 29 8 -0.03 -0.01 -0.02 -0.14 -0.06 -0.06 0.00 0.00 0.00 30 1 -0.04 -0.02 0.02 -0.18 -0.07 -0.02 0.01 0.00 0.01 31 1 -0.02 0.02 0.42 0.10 0.19 0.43 -0.01 -0.01 0.07 32 6 0.00 -0.01 0.01 -0.03 -0.04 0.01 0.00 0.00 0.00 33 1 0.01 0.03 -0.02 0.06 0.03 0.00 -0.01 -0.01 0.00 34 1 0.00 -0.01 -0.03 -0.03 -0.17 -0.02 0.00 0.02 0.00 35 1 -0.01 -0.05 -0.01 0.05 -0.04 -0.01 -0.01 0.00 0.00 36 1 -0.04 -0.12 -0.20 -0.14 -0.17 -0.31 0.00 -0.03 -0.06 37 1 0.00 0.05 0.08 0.04 0.06 0.11 -0.01 0.09 0.12 38 1 0.00 0.06 0.09 0.14 0.16 0.06 -0.03 -0.21 -0.23 39 1 0.06 0.01 0.03 -0.17 0.09 0.05 0.13 0.09 0.16 40 1 -0.03 -0.04 -0.11 0.05 -0.14 -0.14 -0.08 0.01 -0.12 41 6 0.02 -0.02 0.02 -0.01 0.01 -0.01 0.08 0.04 0.03 42 1 0.08 0.23 0.07 -0.04 -0.12 -0.04 0.11 0.31 0.15 43 1 -0.13 -0.06 -0.09 0.06 0.02 0.03 -0.05 0.10 0.03 44 1 -0.09 -0.02 -0.09 0.07 0.03 0.05 -0.12 -0.07 -0.07 45 1 0.08 -0.13 0.09 -0.04 0.08 -0.04 -0.03 0.02 -0.02 46 1 -0.01 0.29 0.24 -0.01 -0.17 -0.14 0.04 -0.07 -0.04 47 1 0.00 -0.08 -0.05 0.01 0.05 0.03 0.11 -0.15 0.08 48 1 -0.04 0.09 -0.18 0.03 -0.04 0.09 -0.09 -0.18 -0.21 49 1 0.05 -0.12 0.08 -0.01 0.08 -0.04 -0.19 -0.18 -0.05 50 1 -0.04 -0.19 0.12 0.00 0.10 -0.06 0.36 0.15 -0.26 55 56 57 A A A Frequencies -- 932.5410 947.9496 955.6027 Red. masses -- 1.6678 1.5879 2.1173 Frc consts -- 0.8545 0.8407 1.1392 IR Inten -- 0.0986 0.3322 0.7293 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.04 0.01 -0.02 -0.03 0.00 0.04 -0.09 -0.02 2 6 -0.02 0.00 0.01 0.03 -0.01 -0.02 -0.01 -0.07 -0.06 3 6 -0.01 -0.02 -0.01 0.00 0.02 0.02 0.02 0.13 0.06 4 6 0.01 -0.02 0.00 0.00 0.01 0.00 0.07 0.01 0.02 5 6 0.00 -0.02 -0.01 0.00 0.00 -0.01 0.01 0.03 -0.01 6 6 0.00 -0.01 0.00 -0.02 -0.04 0.12 -0.09 0.13 0.01 7 6 0.00 0.00 -0.01 -0.02 0.13 0.00 -0.04 -0.03 0.09 8 1 0.01 0.03 -0.01 -0.01 0.15 -0.36 0.03 0.10 -0.15 9 1 0.01 0.02 -0.01 0.03 -0.34 0.17 0.06 -0.28 0.19 10 1 0.02 -0.02 0.02 0.05 0.16 -0.31 0.07 -0.12 0.02 11 6 -0.01 0.00 0.00 0.04 -0.11 -0.04 -0.02 0.03 -0.10 12 1 0.01 0.01 0.02 -0.14 0.24 0.31 0.20 -0.21 -0.36 13 1 0.00 0.03 0.03 0.10 0.04 -0.33 -0.04 -0.01 0.24 14 1 0.02 -0.01 -0.04 0.06 0.00 -0.39 0.07 -0.08 0.05 15 6 -0.03 0.06 0.05 0.01 0.00 0.01 0.01 0.00 0.02 16 6 0.00 -0.04 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.02 17 6 0.00 0.04 0.06 0.00 0.00 0.00 0.00 0.01 0.00 18 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.02 0.01 0.00 0.01 -0.01 0.00 0.00 -0.01 20 1 -0.01 -0.01 0.00 0.01 -0.01 0.01 0.01 -0.01 0.01 21 1 -0.02 0.03 -0.03 0.01 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 -0.10 -0.13 0.00 0.00 -0.01 0.00 -0.01 -0.01 23 6 0.00 0.06 0.09 0.00 0.00 0.00 0.00 0.00 0.01 24 6 0.00 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 26 6 -0.01 -0.01 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 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 -0.02 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.01 0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 35 1 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.01 -0.02 -0.03 0.00 0.00 0.00 0.00 -0.01 -0.02 37 1 0.01 -0.22 -0.29 0.00 -0.01 -0.01 0.00 -0.02 -0.03 38 1 -0.02 0.48 0.62 0.00 0.02 0.02 0.00 0.03 0.04 39 1 0.03 0.00 0.00 -0.01 0.01 0.02 -0.01 0.05 0.05 40 1 -0.01 -0.18 -0.32 0.01 -0.02 -0.01 0.01 -0.02 -0.02 41 6 0.02 0.01 0.01 0.00 0.00 -0.01 0.00 -0.09 -0.01 42 1 0.03 0.08 0.03 -0.01 -0.01 0.01 0.03 0.19 0.08 43 1 -0.01 0.01 0.00 0.00 0.02 0.01 -0.16 -0.07 -0.07 44 1 -0.02 0.00 -0.01 -0.02 -0.02 -0.01 -0.20 -0.14 -0.15 45 1 0.00 0.01 0.00 -0.03 0.05 0.00 0.06 0.12 0.09 46 1 0.01 -0.03 -0.02 0.02 0.01 -0.01 0.04 0.14 0.08 47 1 0.04 -0.04 0.03 -0.07 0.09 -0.06 -0.08 0.06 -0.10 48 1 -0.02 -0.04 -0.07 0.01 -0.03 0.10 -0.06 -0.23 0.04 49 1 -0.04 -0.05 -0.01 -0.06 0.11 -0.02 0.06 0.10 -0.02 50 1 0.08 0.06 -0.07 -0.04 -0.07 0.08 0.11 -0.28 0.19 58 59 60 A A A Frequencies -- 978.7559 1000.7719 1003.6912 Red. masses -- 2.3533 1.5047 1.2077 Frc consts -- 1.3282 0.8879 0.7168 IR Inten -- 13.0739 0.2308 34.9892 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.08 0.04 -0.04 -0.03 0.02 -0.02 2 6 -0.01 0.00 -0.01 0.09 -0.04 0.04 0.04 -0.02 0.01 3 6 0.00 0.00 0.00 -0.08 0.01 -0.01 -0.03 0.01 0.00 4 6 0.01 0.00 0.00 0.02 -0.02 0.00 0.01 -0.01 0.00 5 6 0.01 0.00 0.01 -0.03 -0.03 -0.02 0.00 -0.02 0.00 6 6 -0.01 -0.01 0.00 0.03 0.02 0.01 0.00 0.01 0.00 7 6 -0.01 0.00 -0.01 0.05 0.00 0.01 0.02 0.00 0.00 8 1 0.01 0.03 -0.01 -0.05 -0.19 0.13 -0.02 -0.08 0.05 9 1 0.01 0.02 -0.01 -0.08 -0.02 -0.01 -0.03 -0.01 0.00 10 1 0.01 -0.03 0.03 -0.07 0.17 -0.13 -0.02 0.07 -0.06 11 6 -0.01 0.00 0.00 0.04 0.03 0.00 0.01 0.01 0.00 12 1 0.01 0.01 0.01 -0.04 -0.07 -0.09 0.00 -0.03 -0.04 13 1 0.00 0.01 0.02 0.00 -0.11 -0.11 0.00 -0.02 -0.01 14 1 0.02 -0.01 -0.03 -0.11 0.05 0.20 -0.02 0.01 0.05 15 6 0.00 0.02 0.00 0.02 -0.01 0.00 -0.01 0.02 0.03 16 6 0.03 -0.02 0.02 0.01 -0.02 -0.03 0.00 0.03 0.02 17 6 -0.04 -0.03 0.03 0.00 0.00 0.01 0.01 0.01 0.00 18 6 -0.04 0.03 -0.03 0.00 0.01 -0.01 0.01 0.00 0.00 19 1 0.01 0.22 -0.15 0.00 0.02 -0.01 0.00 -0.05 0.05 20 1 0.06 0.00 0.03 0.00 0.01 0.00 -0.03 0.05 -0.04 21 1 0.07 -0.06 0.04 0.00 0.01 -0.01 -0.02 0.00 0.02 22 6 -0.02 -0.02 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 23 6 0.04 0.04 -0.06 0.00 0.02 0.01 -0.01 -0.04 -0.04 24 6 0.20 -0.09 0.05 0.02 -0.01 0.02 -0.03 0.00 -0.04 25 6 -0.04 0.09 -0.01 0.00 0.01 0.00 0.00 -0.03 0.00 26 6 -0.06 0.12 -0.02 -0.01 0.01 0.00 0.03 -0.03 0.01 27 6 0.04 -0.01 0.02 0.01 0.00 0.00 -0.01 0.00 0.00 28 8 0.03 -0.05 0.01 0.00 -0.01 0.00 -0.01 0.01 0.00 29 8 -0.05 -0.02 -0.02 0.00 0.00 0.00 0.01 0.00 0.00 30 1 -0.12 -0.03 -0.02 -0.02 0.00 0.00 0.03 0.00 0.01 31 1 -0.11 0.24 0.12 -0.02 0.03 0.02 0.04 -0.05 -0.02 32 6 -0.10 -0.05 -0.03 -0.01 -0.01 0.00 0.01 0.02 0.00 33 1 0.14 -0.03 0.08 0.01 -0.01 0.01 0.00 0.02 0.00 34 1 -0.13 -0.51 0.05 -0.02 -0.06 0.01 0.02 0.07 -0.01 35 1 0.20 0.14 0.01 0.02 0.02 0.00 -0.01 0.00 0.00 36 1 0.27 0.09 0.28 0.05 -0.08 -0.11 -0.08 0.24 0.36 37 1 -0.08 0.19 0.21 -0.01 -0.10 -0.15 -0.02 0.34 0.46 38 1 -0.15 0.06 0.15 -0.04 -0.02 0.00 0.02 0.09 0.12 39 1 0.09 -0.08 -0.07 0.01 0.20 0.25 0.01 -0.25 -0.35 40 1 -0.02 -0.03 -0.08 0.03 0.11 0.17 0.03 -0.20 -0.30 41 6 0.00 0.00 0.00 0.06 -0.03 0.00 0.02 -0.01 0.01 42 1 0.00 0.00 0.00 0.07 0.27 0.15 0.04 0.10 0.04 43 1 0.00 -0.01 0.00 -0.09 0.08 0.02 -0.04 0.00 -0.01 44 1 -0.01 0.00 0.00 -0.19 -0.15 -0.12 -0.07 -0.04 -0.05 45 1 0.01 0.01 0.01 -0.22 0.00 -0.10 -0.07 0.02 -0.03 46 1 0.02 0.01 0.01 -0.18 -0.06 -0.14 -0.07 -0.03 -0.06 47 1 0.01 -0.01 0.00 -0.14 0.03 -0.06 -0.06 0.03 -0.03 48 1 -0.01 -0.01 -0.02 0.06 -0.07 0.28 0.02 -0.05 0.11 49 1 -0.01 -0.01 0.00 -0.09 0.19 -0.04 -0.04 0.09 -0.03 50 1 0.03 -0.01 0.00 -0.24 0.15 -0.03 -0.09 0.05 -0.01 61 62 63 A A A Frequencies -- 1013.6269 1015.9223 1039.0057 Red. masses -- 1.1964 1.4142 1.5470 Frc consts -- 0.7242 0.8600 0.9840 IR Inten -- 45.5617 3.6140 2.2304 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.03 -0.07 -0.02 0.02 0.02 2 6 -0.02 0.01 0.02 -0.02 -0.02 0.08 0.00 -0.02 -0.02 3 6 0.02 -0.01 -0.02 0.00 0.00 -0.06 -0.01 0.02 0.02 4 6 -0.01 0.00 0.00 0.03 0.01 -0.01 0.03 0.02 0.05 5 6 -0.01 0.01 -0.01 0.00 0.01 0.00 0.06 0.06 0.01 6 6 0.00 0.01 -0.02 0.00 0.03 -0.04 0.01 -0.03 0.02 7 6 -0.02 -0.01 0.01 -0.05 -0.01 0.04 -0.07 -0.02 -0.06 8 1 0.02 0.08 -0.08 0.05 0.18 -0.20 0.08 0.26 -0.08 9 1 0.04 -0.06 0.05 0.10 -0.18 0.13 0.13 0.21 -0.09 10 1 0.03 -0.06 0.03 0.09 -0.15 0.05 0.07 -0.29 0.30 11 6 0.02 0.00 0.01 0.05 0.01 0.03 0.06 0.00 0.02 12 1 -0.05 0.01 0.03 -0.14 0.03 0.07 -0.13 0.01 0.06 13 1 0.01 -0.03 -0.09 0.03 -0.10 -0.27 0.04 -0.11 -0.27 14 1 -0.05 0.04 0.05 -0.15 0.10 0.14 -0.13 0.08 0.12 15 6 0.01 -0.02 -0.02 0.00 0.00 0.00 -0.02 0.02 -0.03 16 6 0.00 -0.04 -0.06 0.00 0.02 0.02 0.02 -0.04 0.03 17 6 0.00 0.03 0.03 0.00 -0.01 -0.01 -0.03 0.02 -0.01 18 6 0.01 -0.01 -0.01 0.00 0.01 0.00 -0.04 -0.02 0.01 19 1 0.00 0.01 0.07 0.00 -0.02 -0.01 0.01 0.16 -0.12 20 1 -0.02 0.10 -0.04 -0.01 -0.02 0.00 0.09 -0.08 0.09 21 1 0.00 -0.05 0.08 -0.01 0.03 -0.03 0.09 -0.11 0.06 22 6 0.00 -0.03 -0.03 0.00 0.00 0.01 0.00 0.04 -0.03 23 6 0.00 -0.02 -0.03 0.00 0.01 0.01 0.02 -0.02 0.01 24 6 -0.01 0.00 -0.03 0.01 0.00 0.01 -0.01 0.01 -0.01 25 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 0.02 -0.01 26 6 0.02 -0.01 0.00 -0.01 0.00 0.00 -0.01 0.02 0.00 27 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 28 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 29 8 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 30 1 0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 31 1 0.02 -0.03 -0.01 -0.01 0.01 0.01 0.00 0.03 -0.04 32 6 0.00 0.01 0.00 0.00 0.00 0.00 0.03 -0.03 0.02 33 1 0.01 0.01 0.00 0.00 0.00 0.00 -0.08 -0.02 -0.05 34 1 0.01 0.02 0.00 0.00 -0.02 0.00 0.04 0.16 -0.04 35 1 0.01 0.01 0.00 0.01 0.01 0.00 -0.13 -0.15 -0.01 36 1 -0.05 0.18 0.27 0.02 -0.05 -0.08 -0.09 0.01 0.03 37 1 -0.01 0.25 0.34 0.00 -0.07 -0.10 0.01 0.00 0.05 38 1 0.00 0.16 0.21 -0.01 -0.06 -0.06 0.06 0.06 -0.03 39 1 -0.03 0.37 0.47 0.02 -0.12 -0.17 0.01 -0.06 0.00 40 1 0.00 0.21 0.33 0.03 -0.06 -0.10 -0.14 0.02 -0.02 41 6 0.00 0.00 0.01 -0.01 -0.04 0.07 0.02 -0.05 -0.06 42 1 0.01 0.00 -0.01 0.14 0.17 -0.05 -0.07 0.04 0.12 43 1 -0.02 -0.04 -0.03 -0.18 -0.27 -0.21 0.00 0.16 0.11 44 1 0.05 0.05 0.02 0.06 0.17 -0.06 -0.23 -0.27 -0.09 45 1 0.06 -0.05 0.02 0.14 -0.13 0.07 -0.15 0.00 -0.07 46 1 -0.03 0.02 0.02 -0.27 0.02 -0.07 0.07 0.02 0.04 47 1 0.06 -0.04 0.05 0.15 -0.10 0.15 -0.08 -0.13 -0.04 48 1 0.00 0.05 -0.08 0.01 0.02 -0.15 -0.01 -0.03 0.03 49 1 0.10 -0.05 0.03 0.26 0.00 0.04 -0.06 -0.05 0.01 50 1 -0.01 0.00 0.01 -0.18 0.08 0.03 0.00 0.06 -0.06 64 65 66 A A A Frequencies -- 1043.6232 1048.1557 1057.0138 Red. masses -- 1.6306 1.9567 1.7817 Frc consts -- 1.0464 1.2666 1.1729 IR Inten -- 12.9396 6.4425 2.2635 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.05 0.03 0.00 -0.04 0.00 0.01 -0.02 0.00 2 6 0.03 0.03 -0.01 0.02 0.02 0.01 0.01 0.02 0.01 3 6 0.01 0.01 0.00 0.01 0.00 -0.01 0.01 -0.01 -0.02 4 6 -0.06 -0.05 0.02 -0.05 -0.04 -0.02 -0.04 -0.04 -0.03 5 6 -0.04 -0.06 -0.07 -0.05 -0.07 -0.04 -0.08 -0.06 -0.02 6 6 -0.01 0.03 0.01 -0.01 0.03 0.00 -0.01 0.02 0.00 7 6 -0.05 0.00 0.01 0.00 0.01 0.03 0.02 0.02 0.03 8 1 0.05 0.19 -0.16 -0.01 0.00 -0.06 -0.02 -0.06 -0.03 9 1 0.09 -0.07 0.07 0.00 -0.14 0.08 -0.03 -0.13 0.07 10 1 0.07 -0.15 0.08 0.01 0.04 -0.09 -0.01 0.10 -0.13 11 6 0.07 0.05 0.00 0.02 0.03 -0.01 0.00 0.02 -0.01 12 1 -0.09 -0.11 -0.14 0.01 -0.07 -0.11 0.03 -0.06 -0.09 13 1 0.01 -0.18 -0.23 -0.01 -0.06 -0.01 -0.01 -0.03 0.04 14 1 -0.19 0.10 0.32 -0.05 0.02 0.14 -0.02 0.01 0.09 15 6 0.02 -0.01 0.05 0.02 0.00 0.03 0.01 0.02 0.00 16 6 -0.01 0.03 -0.02 0.01 0.01 -0.01 0.10 -0.06 0.04 17 6 0.02 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.02 -0.02 18 6 0.03 0.01 0.00 0.02 0.01 -0.01 -0.14 -0.03 0.01 19 1 -0.01 -0.11 0.06 -0.01 -0.06 0.04 0.03 0.50 -0.37 20 1 -0.05 0.03 -0.04 -0.04 0.05 -0.04 0.27 -0.20 0.24 21 1 -0.06 0.08 -0.05 -0.04 0.05 -0.03 0.27 -0.29 0.15 22 6 0.01 -0.03 0.02 -0.04 0.00 0.00 0.04 0.06 -0.05 23 6 -0.01 0.02 -0.01 0.00 -0.02 0.01 0.01 -0.02 0.01 24 6 0.00 0.00 0.01 0.02 -0.02 -0.02 -0.03 0.01 0.00 25 6 -0.03 -0.04 0.02 0.06 0.11 -0.03 -0.01 -0.03 -0.01 26 6 0.02 -0.03 0.00 -0.07 0.09 0.00 0.02 -0.03 0.01 27 6 -0.01 0.00 0.00 0.03 0.00 0.01 -0.01 0.00 0.00 28 8 -0.01 0.01 0.00 0.02 -0.03 0.00 -0.01 0.01 0.00 29 8 0.01 0.01 0.00 -0.03 -0.01 -0.01 0.00 0.00 0.00 30 1 0.02 0.01 0.01 -0.06 -0.02 -0.02 0.03 0.00 0.00 31 1 0.02 -0.06 0.05 -0.07 0.17 -0.08 0.03 -0.04 -0.02 32 6 -0.03 0.05 -0.03 0.07 -0.12 0.05 0.00 0.03 0.01 33 1 0.12 0.04 0.06 -0.28 -0.13 -0.12 0.05 0.08 -0.01 34 1 -0.05 -0.20 0.05 0.10 0.42 -0.09 0.01 0.01 -0.02 35 1 0.17 0.20 0.01 -0.37 -0.41 -0.01 0.02 -0.01 -0.01 36 1 0.09 -0.01 -0.05 -0.13 0.00 0.10 -0.06 -0.01 -0.02 37 1 0.01 0.00 -0.05 -0.08 -0.02 0.06 0.03 0.00 0.02 38 1 -0.02 -0.05 0.01 -0.10 -0.01 0.02 0.13 0.08 -0.07 39 1 -0.04 -0.02 -0.07 0.05 0.00 -0.03 0.15 -0.07 0.02 40 1 0.12 -0.10 -0.11 0.13 -0.05 -0.06 0.00 -0.02 -0.05 41 6 0.01 0.07 -0.05 0.00 0.06 0.00 0.01 0.04 0.03 42 1 -0.13 -0.18 0.02 -0.03 -0.10 -0.04 0.03 0.02 -0.01 43 1 0.22 0.26 0.21 0.12 0.07 0.06 0.03 0.01 0.00 44 1 0.02 -0.08 0.12 0.11 0.07 0.10 0.07 0.09 0.04 45 1 -0.11 -0.06 -0.06 0.00 -0.04 -0.01 0.03 -0.04 0.01 46 1 0.12 0.07 0.11 0.02 0.03 0.04 0.00 0.00 0.01 47 1 -0.06 -0.04 -0.04 0.00 0.04 0.00 0.03 0.04 0.02 48 1 0.04 0.11 0.07 0.03 0.07 0.03 0.02 0.06 0.00 49 1 0.05 -0.10 0.05 0.06 -0.03 0.03 0.06 -0.03 0.02 50 1 0.03 -0.07 0.03 0.00 -0.06 0.04 0.01 -0.04 0.03 67 68 69 A A A Frequencies -- 1072.3552 1075.2145 1079.2472 Red. masses -- 1.4608 1.5268 1.5504 Frc consts -- 0.9897 1.0400 1.0640 IR Inten -- 2.1696 9.4935 3.5924 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 -0.04 0.04 0.02 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.07 -0.05 3 6 0.00 0.00 0.01 0.00 0.00 0.00 0.02 0.04 0.07 4 6 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 -0.08 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.02 6 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.07 7 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 -0.05 8 1 0.00 0.01 0.00 0.00 0.00 0.00 0.03 0.07 0.05 9 1 0.01 0.02 -0.01 0.00 0.00 0.00 0.03 0.20 -0.12 10 1 0.00 -0.01 0.02 0.00 0.00 0.00 -0.01 -0.07 0.14 11 6 0.01 0.00 0.00 0.00 0.00 0.00 0.06 0.02 -0.02 12 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.05 -0.08 -0.10 13 1 0.00 -0.01 -0.02 0.00 0.00 0.00 0.02 -0.14 -0.17 14 1 -0.01 0.00 0.02 0.00 0.00 -0.01 -0.10 0.05 0.19 15 6 0.00 0.01 0.01 0.00 0.00 0.00 -0.01 0.01 0.00 16 6 0.00 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 17 6 0.00 0.08 0.10 0.00 -0.02 -0.01 0.00 -0.01 -0.01 18 6 0.01 -0.09 -0.12 0.01 0.02 0.01 0.00 0.01 0.01 19 1 0.00 0.17 0.25 0.00 -0.06 0.00 0.00 -0.01 -0.03 20 1 -0.01 0.58 -0.23 -0.02 -0.05 0.01 0.00 -0.05 0.02 21 1 -0.02 -0.36 0.49 -0.02 0.07 -0.08 0.01 0.03 -0.04 22 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 23 6 0.00 0.01 0.01 0.01 0.00 -0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.01 0.02 0.01 0.03 0.00 0.00 0.00 25 6 0.00 0.00 -0.02 0.02 -0.02 -0.13 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 -0.01 0.04 0.00 0.00 0.00 27 6 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 31 1 0.01 0.00 -0.03 0.06 -0.04 -0.21 0.00 0.00 0.00 32 6 -0.01 0.00 0.02 -0.06 0.03 0.14 0.00 0.00 0.00 33 1 0.04 0.07 -0.02 0.31 0.61 -0.13 0.00 0.00 0.00 34 1 0.00 -0.04 -0.03 -0.02 -0.24 -0.29 0.00 0.00 0.00 35 1 0.00 -0.05 -0.02 -0.03 -0.47 -0.16 0.00 0.00 0.00 36 1 0.02 -0.04 -0.07 0.00 -0.04 -0.03 0.00 0.00 0.00 37 1 0.00 -0.07 -0.09 -0.02 0.02 0.03 0.00 0.01 0.01 38 1 0.00 -0.15 -0.19 -0.04 0.01 0.04 0.01 0.02 0.02 39 1 0.00 -0.05 -0.07 -0.01 0.01 0.00 0.02 0.04 0.06 40 1 0.00 -0.06 -0.10 0.01 0.01 0.01 0.00 0.02 0.02 41 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.06 0.03 0.07 42 1 0.00 -0.01 -0.02 0.00 -0.01 0.00 0.08 -0.08 -0.18 43 1 0.00 -0.02 -0.01 0.00 0.01 0.00 -0.02 -0.27 -0.17 44 1 0.02 0.03 0.01 0.00 -0.01 0.00 0.27 0.35 0.10 45 1 0.01 0.02 0.01 0.00 0.00 0.00 0.17 0.17 0.13 46 1 0.01 0.00 0.00 0.00 0.00 0.00 0.12 0.00 0.02 47 1 -0.01 0.00 -0.01 0.00 0.00 0.00 -0.09 0.05 -0.09 48 1 -0.01 -0.03 0.01 0.00 0.00 0.00 -0.06 -0.33 0.09 49 1 -0.03 0.02 -0.01 0.00 0.00 0.00 -0.32 0.20 -0.10 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 0.01 -0.03 70 71 72 A A A Frequencies -- 1085.5054 1135.1738 1157.0014 Red. masses -- 1.6445 2.6253 2.2305 Frc consts -- 1.1417 1.9932 1.7593 IR Inten -- 2.2637 46.0982 2.2858 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.09 0.07 -0.01 -0.01 -0.01 -0.02 -0.04 -0.07 2 6 0.05 0.12 -0.02 0.01 0.00 0.01 -0.01 0.01 0.09 3 6 -0.07 -0.06 -0.02 -0.01 0.01 -0.01 -0.01 0.03 -0.12 4 6 0.00 0.01 -0.06 0.00 -0.02 0.00 -0.01 -0.09 0.08 5 6 0.02 0.01 0.00 0.03 -0.02 0.01 0.13 -0.04 0.02 6 6 0.00 0.00 0.06 0.01 0.00 0.01 0.02 -0.04 0.12 7 6 -0.04 0.00 -0.04 0.00 0.01 0.00 -0.01 0.03 -0.03 8 1 0.04 0.15 -0.04 0.00 0.01 -0.02 0.01 0.06 -0.03 9 1 0.06 0.12 -0.06 0.00 -0.03 0.02 0.01 0.06 -0.04 10 1 0.03 -0.13 0.15 0.00 0.01 -0.02 0.00 0.01 0.01 11 6 0.00 0.01 -0.03 -0.01 0.01 -0.01 -0.02 0.03 -0.05 12 1 0.03 -0.05 -0.08 0.02 -0.02 -0.04 0.12 -0.12 -0.22 13 1 -0.01 -0.03 0.03 -0.01 0.00 0.04 -0.04 -0.03 0.16 14 1 0.02 -0.02 0.03 0.01 -0.01 0.02 0.07 -0.07 0.07 15 6 0.00 0.00 -0.01 0.00 0.03 -0.02 -0.06 0.06 -0.05 16 6 -0.01 0.00 0.00 0.01 -0.02 0.02 -0.02 -0.04 0.02 17 6 0.00 0.00 0.00 -0.03 0.00 -0.01 -0.04 0.00 0.00 18 6 0.01 0.00 0.00 0.01 0.00 0.00 0.02 0.00 0.00 19 1 0.00 -0.03 0.02 0.00 -0.04 0.04 0.00 -0.05 0.04 20 1 -0.01 0.01 -0.01 -0.02 0.00 -0.01 -0.04 0.01 -0.02 21 1 -0.01 0.01 0.00 -0.03 0.02 0.00 -0.03 0.02 -0.01 22 6 0.00 0.00 0.00 -0.07 0.04 -0.03 -0.02 0.02 -0.02 23 6 0.00 0.00 0.00 0.04 -0.05 0.04 0.03 -0.02 0.01 24 6 0.00 0.00 0.00 -0.05 0.04 -0.05 0.01 0.01 0.00 25 6 0.00 0.00 0.00 0.15 0.19 0.04 -0.03 -0.04 0.00 26 6 0.00 0.00 0.00 0.05 0.01 0.01 -0.01 -0.01 0.00 27 6 0.00 0.00 0.00 -0.09 -0.09 -0.04 0.02 0.02 0.01 28 8 0.00 0.00 0.00 -0.02 0.03 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.11 0.01 0.04 -0.02 0.00 -0.01 30 1 0.00 0.00 0.00 -0.34 -0.01 -0.11 0.08 0.00 0.03 31 1 0.00 0.00 0.00 0.16 -0.52 0.02 -0.03 0.08 -0.01 32 6 0.00 0.00 0.00 -0.11 -0.09 -0.03 0.01 0.02 0.00 33 1 0.00 0.00 0.00 0.05 -0.10 0.07 0.01 0.02 0.00 34 1 0.00 -0.01 0.00 -0.14 -0.45 0.06 0.01 0.04 0.00 35 1 0.00 0.00 0.00 0.10 0.05 0.00 0.01 0.02 0.00 36 1 0.00 0.00 0.00 -0.35 -0.01 0.05 0.06 0.01 -0.02 37 1 0.00 0.00 0.00 0.06 -0.07 0.01 0.11 0.01 0.00 38 1 0.00 0.00 0.00 -0.03 0.04 -0.04 0.05 0.04 -0.03 39 1 -0.01 0.00 0.01 0.07 -0.02 0.02 0.04 -0.01 0.05 40 1 -0.02 0.01 0.00 -0.01 0.03 -0.01 -0.18 0.08 0.00 41 6 0.02 -0.03 0.07 0.00 0.01 0.00 0.00 0.04 -0.03 42 1 0.16 0.24 0.01 -0.01 -0.02 -0.01 -0.09 -0.13 0.01 43 1 -0.16 -0.17 -0.15 0.03 0.01 0.01 0.14 0.13 0.11 44 1 0.00 0.11 -0.09 0.03 0.02 0.03 0.05 -0.05 0.10 45 1 -0.16 0.03 -0.12 0.00 -0.02 0.00 0.27 -0.18 0.13 46 1 -0.16 -0.16 -0.21 -0.02 0.02 0.01 -0.32 0.11 -0.03 47 1 -0.01 0.37 -0.05 0.01 0.02 0.01 0.19 0.31 0.16 48 1 0.11 0.46 0.14 0.00 -0.02 0.00 -0.03 -0.15 -0.08 49 1 -0.08 -0.06 0.03 0.01 0.02 0.00 -0.06 0.30 -0.09 50 1 0.22 -0.26 0.11 -0.05 0.00 0.01 -0.15 -0.08 0.14 73 74 75 A A A Frequencies -- 1165.2146 1201.6799 1210.9953 Red. masses -- 1.9703 2.3503 2.2913 Frc consts -- 1.5761 1.9996 1.9798 IR Inten -- 0.3161 45.2536 10.1969 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.03 -0.02 0.03 -0.04 0.01 -0.01 0.02 0.00 2 6 -0.04 -0.03 0.03 -0.02 0.05 0.00 0.01 0.00 0.00 3 6 0.07 -0.02 -0.04 -0.01 -0.04 -0.03 -0.05 0.06 0.01 4 6 -0.06 0.05 0.07 0.02 0.01 0.00 0.22 0.01 0.09 5 6 -0.13 0.03 -0.08 0.05 0.05 0.01 0.01 -0.10 -0.01 6 6 -0.03 0.04 0.09 -0.02 -0.12 0.05 -0.04 0.06 -0.04 7 6 0.02 -0.04 -0.06 0.00 0.05 0.00 0.02 -0.02 0.01 8 1 0.01 -0.04 0.17 -0.02 0.01 -0.10 -0.01 -0.06 0.07 9 1 -0.02 0.25 -0.16 -0.02 -0.07 0.04 -0.03 0.02 -0.02 10 1 -0.06 -0.02 0.13 0.01 0.08 -0.11 -0.02 0.01 0.02 11 6 0.02 -0.03 -0.01 0.00 0.06 -0.03 0.02 -0.03 0.02 12 1 -0.04 0.04 0.07 0.05 -0.13 -0.21 -0.07 0.06 0.12 13 1 0.03 -0.01 -0.11 -0.04 -0.10 0.09 0.03 0.02 -0.10 14 1 -0.01 0.01 -0.08 -0.01 -0.01 0.19 -0.04 0.04 -0.05 15 6 0.05 -0.06 0.05 -0.03 -0.01 0.00 -0.07 0.04 0.00 16 6 0.01 0.04 -0.02 -0.02 0.03 -0.02 -0.02 0.00 -0.01 17 6 0.05 -0.01 0.01 0.09 0.01 -0.01 0.04 -0.01 0.01 18 6 -0.02 0.01 0.00 -0.03 0.00 0.00 -0.02 0.01 -0.01 19 1 0.00 0.07 -0.05 0.00 0.10 -0.07 0.00 0.07 -0.05 20 1 0.04 -0.01 0.03 0.08 -0.04 0.06 0.04 -0.02 0.03 21 1 0.04 -0.03 0.01 0.08 -0.06 0.02 0.04 -0.03 0.00 22 6 0.04 -0.02 0.02 0.15 -0.08 0.06 0.06 -0.01 0.01 23 6 -0.04 0.02 -0.02 -0.13 0.08 -0.06 -0.04 0.03 -0.02 24 6 -0.01 -0.01 0.00 -0.02 -0.03 0.02 -0.01 -0.01 0.01 25 6 0.02 0.03 0.00 0.01 0.02 -0.01 -0.01 0.00 0.00 26 6 0.01 0.01 0.00 0.02 0.05 0.01 0.01 0.02 0.00 27 6 -0.02 -0.02 -0.01 -0.04 -0.04 -0.01 -0.02 -0.02 -0.01 28 8 0.00 0.00 0.00 -0.02 0.01 0.00 -0.01 0.01 0.00 29 8 0.02 0.00 0.01 0.06 -0.01 0.02 0.03 -0.01 0.01 30 1 -0.08 0.00 -0.03 -0.30 -0.02 -0.10 -0.16 -0.01 -0.05 31 1 0.02 -0.06 0.01 0.03 -0.01 0.03 0.01 0.02 0.01 32 6 -0.01 -0.01 0.00 0.01 -0.02 0.01 0.01 0.00 0.00 33 1 -0.01 -0.02 0.00 -0.04 -0.02 -0.02 -0.02 -0.01 -0.01 34 1 -0.01 -0.02 0.00 0.02 0.05 -0.01 0.01 0.04 0.00 35 1 -0.01 -0.02 0.00 -0.04 -0.05 0.00 -0.02 -0.01 0.00 36 1 -0.05 -0.01 0.02 0.02 -0.02 0.02 0.00 -0.01 0.01 37 1 -0.13 0.00 0.00 -0.40 0.00 -0.02 -0.15 0.00 0.00 38 1 -0.05 -0.05 0.03 0.08 -0.10 0.08 0.05 -0.02 0.02 39 1 -0.07 0.00 -0.06 -0.29 0.02 -0.01 0.08 0.05 0.04 40 1 0.19 -0.08 0.00 -0.24 -0.02 0.02 0.00 0.04 -0.01 41 6 0.03 -0.02 -0.03 0.00 -0.01 0.01 -0.11 0.01 -0.04 42 1 -0.03 0.06 0.11 0.02 0.03 0.00 -0.15 -0.40 -0.20 43 1 -0.05 0.11 0.04 -0.03 -0.03 -0.02 0.16 -0.08 0.01 44 1 -0.13 -0.15 -0.06 -0.01 0.00 -0.03 0.11 0.04 0.14 45 1 0.37 -0.06 0.19 -0.02 -0.03 -0.03 -0.24 -0.01 -0.11 46 1 -0.31 -0.03 -0.11 0.18 0.01 0.09 -0.43 -0.07 -0.25 47 1 0.15 0.21 0.10 0.05 0.08 0.03 -0.04 0.01 -0.03 48 1 -0.02 0.02 -0.10 -0.07 -0.21 -0.08 0.04 0.14 0.03 49 1 -0.16 0.23 -0.10 0.05 -0.06 0.03 -0.01 -0.02 0.01 50 1 0.23 -0.20 0.11 -0.26 0.24 -0.09 0.23 -0.20 0.07 76 77 78 A A A Frequencies -- 1211.7809 1226.8499 1238.3888 Red. masses -- 2.7003 1.8168 1.8401 Frc consts -- 2.3362 1.6112 1.6626 IR Inten -- 3.6502 90.2441 3.7026 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.03 -0.06 -0.01 0.00 -0.01 -0.02 -0.06 0.09 2 6 0.05 -0.08 0.03 0.00 -0.01 0.01 0.05 0.06 -0.02 3 6 0.01 0.06 0.02 -0.01 0.01 0.00 -0.04 -0.04 -0.07 4 6 -0.13 -0.11 -0.08 0.01 -0.01 0.00 -0.01 -0.05 0.01 5 6 0.07 -0.04 0.05 0.02 -0.01 0.01 0.04 0.02 0.03 6 6 0.14 0.14 -0.05 0.02 0.01 0.00 -0.08 0.12 -0.12 7 6 -0.05 -0.05 0.00 -0.01 0.00 0.00 0.02 -0.03 0.02 8 1 0.05 0.12 0.00 0.01 0.02 -0.01 -0.02 -0.10 0.09 9 1 0.12 0.02 0.02 0.02 0.00 0.01 -0.03 -0.04 0.02 10 1 0.07 -0.22 0.18 0.01 -0.03 0.02 -0.01 -0.02 0.05 11 6 -0.06 -0.06 0.02 -0.01 0.00 0.00 0.04 -0.05 0.04 12 1 0.07 0.13 0.18 0.02 0.01 0.01 -0.15 0.11 0.21 13 1 0.01 0.19 0.08 0.00 0.02 0.02 0.07 0.02 -0.20 14 1 0.12 -0.07 -0.26 0.02 -0.01 -0.02 -0.10 0.09 -0.09 15 6 -0.04 0.02 -0.03 -0.02 0.00 0.00 -0.01 0.01 -0.01 16 6 -0.02 0.00 0.00 -0.02 0.02 -0.01 0.00 0.00 0.00 17 6 0.04 0.00 0.00 0.06 -0.01 0.01 0.00 0.00 0.00 18 6 -0.01 0.00 0.00 -0.02 0.01 -0.01 0.00 0.00 0.00 19 1 0.00 0.05 -0.03 0.00 0.06 -0.05 0.00 0.01 0.00 20 1 0.04 -0.02 0.03 0.05 -0.01 0.03 0.00 0.00 0.00 21 1 0.03 -0.03 0.01 0.06 -0.04 0.01 0.00 0.00 0.00 22 6 0.08 -0.04 0.03 0.06 -0.03 0.02 0.01 0.00 0.00 23 6 -0.06 0.04 -0.03 -0.05 0.02 -0.01 -0.01 0.00 0.00 24 6 -0.01 -0.02 0.01 -0.02 0.01 -0.02 0.00 0.00 0.00 25 6 -0.01 -0.01 -0.01 0.08 0.09 0.01 0.00 0.00 0.00 26 6 0.01 0.04 0.00 -0.04 -0.09 -0.01 0.00 0.00 0.00 27 6 -0.03 -0.03 -0.01 0.06 0.07 0.01 0.00 0.00 0.00 28 8 -0.02 0.01 -0.01 0.06 -0.04 0.02 0.00 0.00 0.00 29 8 0.04 -0.01 0.01 -0.10 0.03 -0.03 0.00 0.00 0.00 30 1 -0.26 -0.02 -0.09 0.71 0.06 0.23 0.02 0.00 0.01 31 1 0.01 0.06 0.02 0.02 -0.32 -0.03 0.00 -0.01 0.00 32 6 0.02 0.00 0.00 -0.04 -0.02 -0.01 0.00 0.00 0.00 33 1 -0.02 -0.01 -0.01 0.02 -0.02 0.02 0.00 0.00 0.00 34 1 0.02 0.06 -0.01 -0.05 -0.19 0.01 0.00 -0.01 0.00 35 1 -0.03 -0.02 0.00 0.02 -0.01 -0.01 0.00 0.00 0.00 36 1 0.05 0.00 0.01 -0.24 -0.05 0.01 0.00 0.00 0.00 37 1 -0.18 0.01 -0.01 -0.31 -0.06 0.03 -0.03 0.00 0.00 38 1 0.07 -0.04 0.03 -0.06 -0.05 0.04 0.02 0.00 0.00 39 1 -0.18 -0.01 0.01 -0.14 0.01 0.00 -0.01 0.00 0.00 40 1 -0.24 0.02 0.00 -0.11 0.00 0.00 -0.11 0.01 0.00 41 6 0.05 0.05 0.02 -0.01 0.01 0.00 0.02 0.01 0.00 42 1 0.06 0.15 0.07 -0.01 -0.02 -0.01 0.01 0.04 0.03 43 1 0.04 0.09 0.06 0.02 0.00 0.01 0.02 0.04 0.03 44 1 0.05 0.05 0.03 0.02 0.01 0.02 0.01 -0.02 0.02 45 1 0.04 0.01 0.06 -0.03 0.00 -0.01 0.24 -0.02 0.11 46 1 0.06 0.09 0.08 -0.02 0.01 0.00 0.13 0.03 0.07 47 1 -0.08 -0.19 -0.01 -0.01 -0.03 0.00 0.08 0.55 -0.02 48 1 0.12 0.25 0.14 0.02 0.04 0.01 -0.10 -0.53 0.04 49 1 -0.04 0.17 -0.05 0.00 0.02 -0.01 -0.12 -0.09 0.04 50 1 0.10 -0.22 0.12 0.01 -0.03 0.02 -0.03 0.06 -0.06 79 80 81 A A A Frequencies -- 1247.6027 1253.6208 1297.9649 Red. masses -- 1.9559 1.6652 1.7247 Frc consts -- 1.7937 1.5419 1.7120 IR Inten -- 2.6435 27.4320 7.6537 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.03 0.09 0.00 0.01 0.00 -0.04 -0.04 0.01 2 6 0.01 -0.04 -0.07 0.00 -0.01 -0.01 -0.01 0.03 0.04 3 6 0.01 0.01 0.02 0.01 0.00 0.01 -0.01 -0.03 -0.03 4 6 -0.01 0.03 0.05 -0.01 0.01 0.00 0.07 0.05 0.01 5 6 -0.02 0.00 0.01 -0.01 0.00 0.00 -0.08 -0.01 -0.04 6 6 0.13 -0.12 -0.14 -0.01 -0.01 -0.01 0.17 0.04 0.02 7 6 -0.05 0.04 0.06 0.00 0.00 0.00 -0.06 -0.02 -0.01 8 1 -0.01 0.11 -0.25 0.00 -0.01 0.00 0.05 0.18 -0.06 9 1 0.08 -0.23 0.17 -0.01 -0.01 0.01 0.14 0.03 0.02 10 1 0.12 -0.06 -0.14 0.00 0.01 -0.02 0.04 -0.13 0.06 11 6 -0.03 0.05 0.03 0.00 0.00 0.00 -0.05 -0.01 -0.01 12 1 0.03 -0.01 -0.03 -0.01 0.00 0.00 0.11 0.06 0.04 13 1 -0.05 0.00 0.17 0.00 -0.01 -0.01 -0.02 0.10 0.15 14 1 0.00 -0.01 0.15 -0.01 0.01 0.01 0.09 -0.08 -0.06 15 6 0.00 -0.01 -0.01 0.01 -0.01 0.01 -0.03 -0.03 0.02 16 6 -0.01 0.00 0.00 0.05 -0.04 0.03 -0.03 0.00 0.00 17 6 0.01 0.00 0.00 -0.14 0.07 -0.05 0.01 -0.02 0.01 18 6 0.00 0.00 0.00 0.04 -0.02 0.02 -0.01 0.01 -0.01 19 1 0.00 0.01 -0.01 -0.01 -0.17 0.13 -0.01 0.01 -0.01 20 1 0.01 0.00 0.00 -0.07 -0.02 -0.03 0.02 0.00 0.01 21 1 0.01 0.00 0.00 -0.06 0.02 0.02 0.02 -0.01 0.00 22 6 0.00 0.00 0.00 0.04 -0.05 0.04 0.02 0.01 -0.01 23 6 0.01 0.00 0.00 -0.12 0.02 -0.01 0.00 0.00 0.00 24 6 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.01 0.00 25 6 0.00 0.00 0.00 0.03 0.04 -0.01 0.00 0.00 0.00 26 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 30 1 -0.01 0.00 0.00 0.07 0.01 0.02 0.00 0.00 0.00 31 1 0.00 0.01 0.00 0.00 -0.09 0.00 0.00 0.01 0.00 32 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 -0.01 -0.04 -0.02 0.00 0.00 0.00 35 1 0.00 0.00 0.00 -0.01 -0.04 -0.01 0.00 0.00 0.00 36 1 -0.02 -0.01 0.00 0.33 0.12 -0.05 -0.03 -0.01 0.00 37 1 0.00 0.00 0.00 -0.04 0.04 -0.03 -0.09 -0.02 0.01 38 1 -0.05 -0.01 0.00 0.76 0.12 -0.07 0.07 0.03 -0.02 39 1 -0.03 -0.01 -0.01 0.36 -0.01 0.02 0.36 0.04 -0.01 40 1 0.05 0.01 0.00 0.02 0.00 0.02 0.40 0.01 0.01 41 6 0.00 -0.01 -0.02 0.00 0.00 0.00 -0.02 0.00 0.00 42 1 -0.05 -0.03 0.04 -0.01 0.01 0.02 -0.01 -0.08 -0.05 43 1 0.00 0.06 0.03 -0.01 0.01 0.00 -0.01 -0.06 -0.04 44 1 -0.04 -0.07 -0.01 -0.01 -0.01 0.00 -0.04 -0.02 -0.02 45 1 0.38 0.15 0.24 0.04 0.02 0.03 -0.25 -0.12 -0.18 46 1 -0.36 -0.10 -0.22 -0.05 -0.01 -0.02 0.26 0.06 0.15 47 1 -0.05 0.24 -0.11 -0.01 -0.01 -0.01 0.09 0.22 0.07 48 1 0.02 0.06 0.06 0.01 0.05 0.01 -0.08 -0.31 -0.05 49 1 -0.33 0.03 -0.04 -0.02 0.00 0.00 -0.13 0.14 -0.04 50 1 0.12 0.04 -0.10 0.05 -0.02 0.00 -0.22 0.11 -0.02 82 83 84 A A A Frequencies -- 1320.0790 1327.0631 1348.8619 Red. masses -- 1.2757 1.3922 1.8610 Frc consts -- 1.3097 1.4446 1.9950 IR Inten -- 3.5785 23.7724 0.3829 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.01 -0.01 -0.03 0.01 0.01 0.01 -0.01 2 6 -0.02 -0.01 0.06 0.02 0.02 -0.04 0.00 -0.02 0.01 3 6 0.03 0.00 -0.02 -0.02 -0.01 0.01 -0.01 0.00 -0.01 4 6 0.02 0.02 -0.01 0.03 -0.01 0.02 -0.04 -0.01 -0.01 5 6 -0.03 0.00 0.01 -0.04 -0.02 -0.02 0.09 0.04 0.01 6 6 0.01 -0.04 -0.06 0.05 0.06 0.06 -0.05 -0.04 -0.03 7 6 0.00 0.01 0.02 -0.02 -0.01 -0.02 0.02 0.01 0.01 8 1 -0.02 -0.03 -0.06 0.03 0.08 0.03 -0.03 -0.07 -0.01 9 1 -0.01 -0.05 0.03 0.06 0.06 -0.02 -0.05 -0.03 0.01 10 1 0.04 -0.01 -0.04 -0.01 -0.04 0.05 0.00 0.03 -0.02 11 6 0.01 0.01 0.01 -0.02 -0.01 -0.01 0.02 0.01 0.01 12 1 -0.04 0.01 0.02 0.07 0.02 0.01 -0.04 -0.03 -0.02 13 1 -0.01 -0.03 0.02 0.00 0.06 0.03 0.00 -0.05 -0.04 14 1 -0.03 0.02 0.06 0.05 -0.04 -0.06 -0.03 0.03 0.02 15 6 0.04 0.02 -0.01 0.01 0.02 -0.01 -0.09 -0.06 0.03 16 6 0.04 0.00 0.00 0.01 0.00 0.00 -0.09 0.06 -0.04 17 6 0.02 0.02 -0.01 0.06 -0.01 0.01 0.09 -0.08 0.06 18 6 0.00 -0.01 0.01 -0.01 -0.01 0.01 -0.03 0.01 -0.01 19 1 0.02 0.03 -0.02 0.02 0.09 -0.07 0.02 0.16 -0.12 20 1 -0.02 0.02 -0.01 -0.02 0.05 -0.01 0.00 0.08 -0.01 21 1 -0.02 0.02 -0.02 -0.02 0.02 -0.05 0.00 0.03 -0.08 22 6 -0.03 -0.01 0.00 -0.03 0.00 0.00 0.01 0.04 -0.03 23 6 -0.03 0.00 0.00 -0.05 0.00 -0.01 -0.03 0.04 -0.03 24 6 -0.02 -0.03 0.02 -0.04 -0.06 0.03 -0.03 -0.06 0.04 25 6 0.01 0.02 -0.01 0.02 0.03 -0.01 -0.01 0.02 -0.01 26 6 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 0.01 0.00 27 6 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 28 8 0.00 -0.01 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 29 8 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 30 1 0.02 0.00 0.01 0.04 0.00 0.01 0.03 0.00 0.01 31 1 0.01 -0.09 0.01 0.03 -0.19 0.02 0.05 -0.20 0.01 32 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 33 1 -0.02 -0.01 0.00 -0.03 -0.02 -0.01 -0.04 -0.01 -0.01 34 1 0.00 -0.01 -0.01 0.00 -0.01 -0.02 0.01 0.00 0.00 35 1 -0.01 -0.02 0.00 -0.02 -0.03 0.00 -0.04 -0.02 0.00 36 1 0.17 0.04 0.00 0.26 0.06 0.01 -0.06 -0.07 0.06 37 1 0.35 0.11 -0.06 0.58 0.18 -0.10 0.45 0.17 -0.11 38 1 0.01 0.00 0.00 0.09 0.03 -0.02 0.18 0.08 -0.06 39 1 -0.37 -0.04 0.01 -0.31 -0.02 0.01 0.61 0.12 -0.07 40 1 -0.20 -0.02 -0.02 -0.05 0.00 -0.02 0.13 -0.02 0.06 41 6 -0.01 0.00 0.00 -0.01 0.01 0.00 0.01 0.00 0.00 42 1 0.01 -0.02 -0.03 -0.02 -0.05 -0.02 0.02 0.06 0.03 43 1 -0.01 -0.03 -0.02 0.02 -0.01 0.00 -0.01 0.03 0.02 44 1 -0.01 0.01 -0.01 0.01 0.00 0.02 -0.01 0.00 -0.02 45 1 -0.34 -0.16 -0.23 0.16 0.08 0.11 0.04 0.01 0.03 46 1 0.16 0.07 0.12 -0.13 -0.06 -0.10 0.10 0.04 0.07 47 1 0.13 0.14 0.13 -0.08 -0.04 -0.08 0.01 -0.04 0.02 48 1 -0.03 -0.10 -0.04 -0.01 -0.04 0.00 0.04 0.13 0.03 49 1 -0.26 0.24 -0.12 0.19 -0.17 0.10 -0.08 0.08 -0.05 50 1 0.25 -0.26 0.13 -0.25 0.24 -0.11 0.11 -0.10 0.05 85 86 87 A A A Frequencies -- 1363.0694 1368.1160 1389.1742 Red. masses -- 1.3891 1.5324 1.4316 Frc consts -- 1.5206 1.6899 1.6278 IR Inten -- 2.8391 4.5845 0.7167 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.01 0.00 0.00 0.00 0.00 -0.10 0.06 -0.04 2 6 0.00 -0.01 0.01 0.00 0.00 0.00 0.05 0.11 0.00 3 6 -0.02 0.00 -0.01 0.00 0.00 0.00 0.05 -0.02 0.02 4 6 -0.01 0.01 -0.01 0.00 0.00 0.00 -0.03 0.00 -0.01 5 6 0.04 0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 6 6 -0.03 -0.01 -0.02 0.01 0.00 0.00 0.02 -0.04 0.01 7 6 0.01 -0.01 0.01 0.00 0.01 0.00 0.00 0.02 -0.01 8 1 0.02 0.01 -0.01 -0.02 -0.02 0.00 -0.03 -0.03 0.03 9 1 -0.03 0.02 -0.01 0.00 -0.02 0.01 0.02 -0.06 0.02 10 1 -0.06 0.09 -0.06 0.03 -0.04 0.03 0.03 -0.04 0.02 11 6 0.01 0.00 0.01 0.00 0.00 0.00 -0.02 0.02 0.01 12 1 -0.03 -0.02 -0.01 0.01 0.00 0.00 0.06 -0.06 -0.07 13 1 0.00 -0.03 -0.04 0.00 0.01 0.01 -0.02 -0.04 -0.05 14 1 -0.01 0.02 -0.01 0.00 0.00 0.01 0.09 -0.04 -0.05 15 6 -0.02 0.07 -0.05 -0.01 -0.05 0.03 0.00 0.00 0.00 16 6 -0.07 -0.08 0.05 0.00 0.07 -0.05 -0.02 0.00 0.00 17 6 0.04 -0.02 0.02 0.05 -0.05 0.04 0.01 -0.01 0.01 18 6 -0.02 0.02 -0.01 -0.02 0.01 -0.01 0.00 0.00 0.00 19 1 -0.03 -0.01 0.00 0.00 0.05 -0.04 0.00 0.01 0.00 20 1 0.05 -0.01 0.02 0.05 0.01 0.02 0.00 0.01 0.00 21 1 0.05 -0.03 0.01 0.05 -0.01 -0.02 0.00 0.00 -0.01 22 6 0.01 0.01 -0.01 -0.02 0.03 -0.02 0.00 0.00 0.00 23 6 -0.02 -0.03 0.02 0.00 -0.11 0.08 0.00 0.00 0.00 24 6 -0.01 0.02 -0.02 -0.01 0.07 -0.06 0.00 0.00 0.00 25 6 0.00 0.01 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 26 6 -0.01 0.01 0.00 -0.01 0.02 0.00 0.00 0.00 0.00 27 6 0.00 0.01 0.00 0.02 0.02 0.01 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 30 1 -0.01 0.00 0.00 -0.08 -0.01 -0.02 0.00 0.00 0.00 31 1 0.02 -0.12 0.01 0.03 -0.18 0.00 0.00 -0.02 0.00 32 6 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 33 1 -0.01 0.00 -0.01 0.00 0.01 -0.01 0.00 0.00 0.00 34 1 0.00 0.01 -0.01 0.00 0.02 -0.02 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 0.00 36 1 0.33 0.13 -0.06 0.70 0.31 -0.16 0.00 0.00 0.00 37 1 -0.10 -0.05 0.04 -0.25 -0.18 0.14 0.00 0.00 0.00 38 1 0.07 0.02 -0.01 -0.09 0.01 -0.01 0.03 0.01 -0.01 39 1 -0.32 -0.10 0.07 0.16 0.08 -0.06 0.02 0.00 0.00 40 1 0.77 0.16 -0.06 -0.33 -0.08 0.04 0.08 0.01 0.01 41 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 42 1 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.02 0.03 43 1 -0.01 0.01 0.01 0.00 0.00 0.00 -0.03 0.02 0.00 44 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.02 45 1 0.04 0.01 0.03 -0.01 0.00 -0.01 -0.04 -0.03 -0.04 46 1 0.10 0.03 0.06 -0.02 -0.01 -0.01 -0.19 -0.11 -0.15 47 1 0.01 0.00 0.01 0.00 -0.01 0.00 -0.06 -0.22 -0.03 48 1 0.02 0.08 0.02 0.00 0.00 -0.01 -0.12 -0.60 0.01 49 1 -0.02 0.02 -0.02 -0.01 0.01 0.00 0.25 -0.28 0.13 50 1 0.06 -0.05 0.02 -0.01 0.01 0.00 0.28 -0.37 0.17 88 89 90 A A A Frequencies -- 1399.2533 1401.0666 1401.5120 Red. masses -- 1.7394 1.9814 1.6784 Frc consts -- 2.0065 2.2916 1.9424 IR Inten -- 83.2782 24.7411 11.3653 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.01 0.00 0.02 0.01 -0.01 0.04 0.01 2 6 -0.01 -0.01 -0.01 -0.04 -0.07 -0.02 -0.04 -0.09 -0.03 3 6 0.03 0.01 0.01 0.10 0.03 0.04 0.11 0.04 0.04 4 6 -0.01 -0.01 -0.01 -0.04 -0.01 -0.02 -0.05 -0.01 -0.03 5 6 0.01 0.00 0.00 0.03 -0.01 0.01 0.03 -0.01 0.01 6 6 0.00 0.00 0.00 -0.01 0.01 0.01 -0.01 0.01 0.02 7 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 8 1 0.00 0.00 0.01 0.00 0.00 0.04 0.00 0.00 0.05 9 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 -0.02 0.00 10 1 0.00 0.00 0.00 -0.01 0.01 0.02 -0.01 0.01 0.02 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 12 1 -0.01 0.00 0.00 -0.01 0.01 0.00 -0.01 0.01 0.00 13 1 0.00 0.00 0.01 0.00 -0.01 0.03 0.00 -0.01 0.03 14 1 -0.01 0.00 0.01 0.00 0.00 0.01 0.01 -0.01 0.01 15 6 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.00 0.00 16 6 -0.02 0.01 -0.01 -0.02 0.01 -0.01 -0.01 -0.01 0.01 17 6 0.04 -0.05 0.04 0.03 -0.06 0.04 -0.02 0.02 -0.02 18 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.01 -0.01 19 1 0.02 0.09 -0.06 0.03 0.11 -0.09 -0.02 -0.07 0.06 20 1 0.00 0.08 -0.01 -0.03 0.11 -0.03 0.02 -0.07 0.02 21 1 -0.01 0.04 -0.08 -0.02 0.05 -0.10 0.01 -0.03 0.06 22 6 -0.03 0.01 -0.01 -0.01 0.01 -0.01 0.02 0.00 0.00 23 6 -0.02 -0.02 0.02 -0.03 -0.01 0.00 0.03 0.01 -0.01 24 6 -0.01 0.02 -0.02 -0.01 0.02 -0.02 0.01 -0.02 0.02 25 6 0.07 0.01 0.01 0.10 -0.01 0.02 -0.10 0.01 -0.02 26 6 0.02 0.00 0.01 -0.04 -0.08 -0.01 0.03 0.06 0.01 27 6 -0.14 -0.15 -0.05 0.12 0.11 0.04 -0.06 -0.05 -0.02 28 8 0.03 0.01 0.01 -0.05 0.02 -0.02 0.03 -0.01 0.01 29 8 0.01 0.05 0.01 -0.01 -0.05 -0.01 0.00 0.02 0.00 30 1 0.46 0.06 0.14 -0.40 -0.05 -0.13 0.20 0.03 0.06 31 1 -0.13 0.72 -0.01 -0.12 0.30 -0.03 0.12 -0.39 0.02 32 6 -0.03 -0.03 0.00 -0.03 0.02 -0.01 0.03 -0.01 0.01 33 1 0.10 0.05 0.00 0.07 -0.04 0.08 -0.07 0.01 -0.06 34 1 -0.02 0.07 -0.01 -0.03 -0.11 0.01 0.03 0.07 -0.01 35 1 0.11 0.07 0.01 0.07 -0.04 -0.05 -0.08 0.01 0.04 36 1 0.09 0.06 -0.02 -0.15 -0.02 0.00 0.07 -0.01 0.00 37 1 0.01 -0.03 0.00 -0.01 0.01 0.02 -0.01 0.00 -0.01 38 1 0.24 0.07 -0.05 0.30 0.09 -0.05 -0.17 -0.05 0.03 39 1 -0.07 0.01 -0.01 -0.10 0.00 0.00 0.09 0.00 0.01 40 1 -0.01 0.00 0.00 0.04 0.01 0.00 0.04 0.02 0.00 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.01 0.01 0.00 0.01 0.03 0.01 0.01 0.02 0.01 43 1 0.00 0.01 0.01 0.00 0.02 0.02 0.00 0.02 0.01 44 1 0.01 0.01 0.00 0.01 0.02 -0.01 0.01 0.02 -0.01 45 1 -0.08 -0.02 -0.05 -0.28 -0.09 -0.18 -0.32 -0.11 -0.21 46 1 -0.07 -0.01 -0.04 -0.20 -0.02 -0.10 -0.21 -0.01 -0.10 47 1 0.02 0.06 0.00 0.09 0.39 0.02 0.12 0.51 0.02 48 1 -0.01 -0.01 -0.02 -0.02 0.00 -0.03 -0.02 0.01 -0.03 49 1 0.00 -0.02 0.00 0.11 -0.20 0.08 0.17 -0.28 0.11 50 1 -0.03 0.04 -0.01 -0.07 0.12 -0.06 -0.07 0.13 -0.07 91 92 93 A A A Frequencies -- 1409.1964 1423.9189 1425.4726 Red. masses -- 1.5949 1.2218 1.4550 Frc consts -- 1.8661 1.4595 1.7419 IR Inten -- 6.9023 9.1200 63.6407 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 0.10 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.03 -0.10 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 3 6 -0.10 0.00 -0.06 0.01 0.00 0.00 -0.02 0.00 -0.01 4 6 0.05 0.03 0.02 0.00 0.00 0.00 0.01 0.01 0.01 5 6 -0.03 0.00 -0.01 0.00 0.00 0.00 -0.02 0.00 0.00 6 6 0.02 -0.04 0.03 0.00 0.00 -0.01 0.01 0.00 0.00 7 6 0.00 0.02 -0.02 0.00 -0.07 0.07 0.00 -0.01 0.01 8 1 -0.03 -0.04 0.07 0.15 0.24 -0.31 0.03 0.05 -0.06 9 1 0.03 -0.05 0.02 -0.02 0.43 -0.12 0.00 0.09 -0.03 10 1 0.03 -0.03 0.03 -0.10 0.20 -0.38 -0.01 0.03 -0.08 11 6 -0.01 0.02 0.00 -0.02 0.03 0.08 -0.01 0.01 0.02 12 1 0.04 -0.04 -0.06 0.12 -0.24 -0.22 0.03 -0.05 -0.05 13 1 -0.03 -0.06 -0.03 -0.02 -0.08 -0.34 -0.01 -0.02 -0.07 14 1 0.08 -0.04 -0.02 0.19 0.00 -0.31 0.05 -0.01 -0.06 15 6 0.00 -0.01 0.01 -0.01 -0.01 0.01 0.04 0.01 0.00 16 6 0.01 0.01 -0.01 0.01 0.01 0.00 0.01 0.01 -0.01 17 6 0.00 0.01 -0.01 0.00 0.02 -0.01 -0.03 -0.09 0.07 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.04 0.03 19 1 0.00 0.00 0.00 -0.01 -0.03 0.03 0.10 0.26 -0.20 20 1 0.00 0.00 0.00 0.02 -0.04 0.02 -0.12 0.32 -0.11 21 1 0.00 0.00 0.00 0.02 -0.03 0.04 -0.12 0.19 -0.28 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 -0.02 23 6 -0.01 -0.01 0.01 -0.01 0.00 0.00 0.04 0.01 -0.01 24 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.06 0.02 -0.01 25 6 0.02 0.00 0.00 0.02 0.00 0.00 -0.09 -0.01 -0.01 26 6 0.00 -0.01 0.00 0.00 -0.01 0.00 0.03 0.03 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 -0.01 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 31 1 -0.03 0.12 0.00 -0.02 0.06 0.00 0.10 -0.30 0.00 32 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 33 1 0.02 0.00 0.01 0.01 0.00 0.01 -0.04 0.03 -0.06 34 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.02 0.05 0.01 35 1 0.02 0.00 0.00 0.01 0.00 -0.01 -0.07 0.03 0.04 36 1 0.02 0.01 0.00 0.04 0.01 0.00 -0.18 -0.07 0.00 37 1 0.03 0.00 0.00 0.05 0.01 0.00 -0.27 -0.08 0.03 38 1 -0.04 -0.01 0.01 -0.09 -0.03 0.02 0.45 0.13 -0.09 39 1 0.01 0.01 0.00 0.07 0.01 -0.01 -0.26 -0.02 0.00 40 1 -0.05 -0.02 0.01 -0.07 -0.02 0.00 -0.10 -0.01 -0.01 41 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 -0.04 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 -0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 1 -0.03 -0.02 0.00 0.00 0.00 0.00 0.01 0.01 0.00 45 1 0.20 -0.01 0.14 -0.03 -0.01 -0.02 0.03 0.00 0.02 46 1 0.42 0.12 0.22 -0.02 0.00 0.00 0.05 0.01 0.03 47 1 0.04 0.40 0.00 0.04 0.06 0.01 0.00 0.01 0.00 48 1 0.09 0.17 0.12 -0.01 -0.01 0.04 0.01 0.02 0.02 49 1 0.36 -0.37 0.18 0.00 -0.01 0.01 0.01 0.00 0.01 50 1 0.23 -0.15 0.02 0.00 0.00 -0.01 0.01 -0.01 0.00 94 95 96 A A A Frequencies -- 1437.8362 1439.0080 1447.5509 Red. masses -- 1.2413 1.2448 1.2279 Frc consts -- 1.5119 1.5187 1.5159 IR Inten -- 7.7397 3.3163 3.3946 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 -0.02 0.03 -0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.00 3 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 4 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 -0.01 0.00 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 0.01 7 6 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 -0.06 0.05 8 1 0.00 0.00 0.00 -0.03 -0.06 0.05 0.13 0.19 -0.22 9 1 0.00 0.00 0.00 0.00 -0.08 0.02 -0.02 0.34 -0.10 10 1 0.00 0.00 0.00 0.02 -0.04 0.07 -0.09 0.17 -0.29 11 6 0.00 0.00 0.00 -0.01 0.01 0.02 0.03 -0.04 -0.09 12 1 0.00 0.00 0.00 0.03 -0.07 -0.07 -0.14 0.28 0.25 13 1 0.00 0.00 0.00 -0.01 -0.04 -0.10 0.04 0.13 0.40 14 1 0.00 0.00 0.00 0.06 0.00 -0.09 -0.26 0.02 0.35 15 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 -0.01 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 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 0.01 -0.02 20 1 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.03 -0.01 21 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.01 -0.02 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.00 -0.01 0.00 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 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.06 0.01 0.02 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.07 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.05 0.13 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.24 -0.47 0.28 0.00 -0.01 0.00 0.00 0.00 0.00 34 1 0.00 -0.49 0.05 0.00 -0.01 0.00 0.00 0.00 0.00 35 1 -0.20 -0.50 -0.27 0.00 -0.01 0.00 0.00 0.00 0.00 36 1 0.03 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 -0.03 -0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 38 1 0.02 0.01 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 39 1 -0.01 0.00 0.00 -0.02 0.00 0.01 0.02 0.01 -0.01 40 1 -0.01 0.00 0.00 0.01 0.01 0.00 -0.04 -0.01 0.00 41 6 0.00 0.00 0.00 0.07 0.11 0.04 0.02 0.02 0.01 42 1 0.00 0.01 0.00 -0.13 -0.51 -0.01 -0.03 -0.12 0.01 43 1 0.00 0.01 0.01 -0.21 -0.33 -0.43 -0.07 -0.07 -0.11 44 1 0.01 0.01 0.00 -0.41 -0.37 -0.01 -0.10 -0.09 -0.01 45 1 0.00 0.00 0.00 -0.01 0.03 -0.01 0.03 0.00 0.02 46 1 0.00 0.00 0.00 -0.03 0.02 0.01 0.02 0.00 0.00 47 1 0.00 0.00 0.00 0.01 -0.01 0.00 -0.05 0.00 -0.02 48 1 0.00 0.00 0.00 0.00 0.03 0.01 0.01 -0.06 -0.02 49 1 0.00 0.00 0.00 -0.02 0.03 -0.01 0.06 -0.13 0.03 50 1 0.00 0.00 0.00 -0.01 0.02 -0.02 0.04 -0.09 0.08 97 98 99 A A A Frequencies -- 1451.1169 1501.4180 1507.7597 Red. masses -- 1.4622 1.0939 1.0470 Frc consts -- 1.8141 1.4529 1.4024 IR Inten -- 7.7489 2.9806 7.0610 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.03 -0.01 0.01 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 3 6 0.01 0.00 0.00 0.02 -0.07 -0.02 0.00 0.00 0.00 4 6 -0.01 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 5 6 0.01 0.00 0.00 0.01 -0.02 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 1 0.00 -0.01 0.02 0.02 0.03 -0.02 0.00 0.00 0.00 9 1 0.00 -0.03 0.01 -0.04 -0.01 0.00 0.00 0.00 0.00 10 1 -0.01 0.00 0.02 -0.04 0.03 0.03 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 12 1 0.00 -0.01 0.00 0.03 0.05 0.04 0.00 0.00 0.00 13 1 0.00 0.00 -0.01 -0.01 -0.02 -0.01 0.00 0.00 0.00 14 1 0.00 0.00 -0.01 0.02 -0.04 0.06 0.00 0.00 0.00 15 6 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.01 0.09 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 18 6 0.00 -0.12 0.09 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.12 0.27 -0.20 0.00 0.00 0.00 -0.01 -0.01 0.02 20 1 -0.01 0.54 -0.05 -0.01 0.00 0.00 0.03 0.01 0.01 21 1 0.00 0.19 -0.51 -0.01 0.00 0.00 0.02 0.00 -0.02 22 6 0.03 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 23 6 -0.01 -0.01 0.01 0.00 0.00 0.00 -0.01 0.00 0.00 24 6 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 26 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.02 0.06 0.00 0.00 0.00 0.00 -0.01 0.03 0.01 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 -0.05 33 1 0.00 -0.02 0.02 0.00 0.00 0.00 0.36 0.20 -0.01 34 1 0.00 -0.01 -0.01 0.00 0.00 0.00 -0.07 -0.06 0.70 35 1 0.02 -0.02 -0.01 0.00 0.00 0.00 -0.56 -0.04 0.08 36 1 0.12 0.05 -0.02 0.00 0.00 0.00 0.03 0.01 -0.01 37 1 -0.02 -0.01 0.01 0.00 0.00 0.00 0.01 0.00 0.00 38 1 -0.37 -0.12 0.08 -0.01 0.00 0.00 0.00 0.00 0.00 39 1 0.18 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.14 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 42 1 0.01 0.02 0.00 -0.06 0.05 0.10 0.00 0.00 0.00 43 1 0.01 0.01 0.01 -0.04 -0.02 -0.03 0.00 0.00 0.00 44 1 0.01 0.01 0.00 0.08 -0.01 0.08 0.00 0.00 0.00 45 1 -0.02 0.00 -0.01 -0.03 0.59 -0.21 0.00 0.00 0.00 46 1 -0.02 0.00 -0.01 -0.33 0.28 0.47 0.00 0.00 0.00 47 1 0.00 -0.01 0.00 0.10 -0.01 0.04 0.00 0.00 0.00 48 1 0.00 -0.01 0.00 -0.01 -0.02 0.10 0.00 0.00 0.00 49 1 -0.01 0.01 0.00 0.17 0.17 0.07 0.00 0.00 0.00 50 1 -0.01 0.01 0.00 0.14 0.01 -0.19 0.00 0.00 0.00 100 101 102 A A A Frequencies -- 1511.1321 1511.4024 1516.8430 Red. masses -- 1.0679 1.0468 1.0776 Frc consts -- 1.4368 1.4088 1.4608 IR Inten -- 3.9832 5.3956 5.7253 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.03 0.02 -0.01 -0.01 0.01 0.00 0.00 0.00 2 6 0.01 0.00 0.02 0.00 0.00 0.01 0.01 0.00 0.01 3 6 0.00 0.02 0.01 0.00 0.01 0.00 0.00 0.00 0.00 4 6 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 5 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.02 0.04 0.00 6 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 7 6 0.02 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 8 1 0.08 0.13 -0.05 0.02 0.04 0.00 0.00 0.01 0.10 9 1 -0.15 -0.07 -0.01 -0.02 -0.01 0.00 0.15 0.02 0.02 10 1 -0.15 0.11 0.12 -0.04 0.03 0.02 0.03 0.00 -0.10 11 6 -0.01 0.03 -0.02 0.00 0.01 -0.01 0.01 0.01 0.00 12 1 0.01 0.18 0.15 0.00 0.06 0.05 -0.15 -0.01 0.00 13 1 -0.10 -0.31 -0.06 -0.03 -0.11 -0.02 -0.04 -0.13 0.08 14 1 0.29 -0.24 0.14 0.10 -0.08 0.05 0.05 0.00 -0.07 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 17 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 18 6 0.00 0.01 0.01 0.00 -0.03 -0.04 -0.01 0.00 0.00 19 1 0.01 -0.13 -0.18 -0.02 0.38 0.55 -0.01 -0.03 0.02 20 1 -0.14 0.05 -0.07 0.43 -0.14 0.21 0.04 0.03 0.02 21 1 0.12 -0.07 0.04 -0.37 0.22 -0.14 0.04 -0.01 -0.03 22 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 36 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.01 0.01 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.01 0.01 0.01 0.02 0.00 0.00 39 1 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 40 1 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.00 -0.01 0.00 41 6 0.00 0.00 0.01 0.00 0.00 0.00 -0.04 0.03 -0.03 42 1 0.02 -0.03 -0.04 -0.01 -0.02 0.01 0.03 0.37 0.09 43 1 0.00 0.02 0.02 -0.03 0.02 0.00 0.42 -0.38 -0.14 44 1 -0.03 0.02 -0.05 0.00 0.02 -0.02 0.07 -0.40 0.46 45 1 -0.01 -0.15 0.04 0.00 -0.05 0.01 -0.01 -0.01 -0.01 46 1 0.07 -0.07 -0.11 0.02 -0.02 -0.04 -0.02 -0.01 -0.01 47 1 -0.22 0.05 -0.08 -0.07 0.02 -0.03 -0.11 0.02 -0.04 48 1 0.03 -0.01 -0.24 0.01 0.00 -0.08 0.02 0.00 -0.12 49 1 0.21 0.31 0.10 0.07 0.10 0.03 0.00 0.00 0.00 50 1 0.21 0.05 -0.32 0.07 0.02 -0.10 0.01 -0.01 0.01 103 104 105 A A A Frequencies -- 1517.7043 1518.5122 1518.5731 Red. masses -- 1.0540 1.0696 1.0575 Frc consts -- 1.4305 1.4531 1.4368 IR Inten -- 3.0936 17.4105 5.9435 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 2 6 0.01 0.00 0.02 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.01 0.00 4 6 0.00 0.01 0.00 -0.01 0.00 0.01 0.02 0.00 -0.01 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 6 -0.03 0.00 -0.01 -0.01 0.00 0.00 0.01 0.00 0.00 8 1 -0.03 -0.02 0.28 -0.01 -0.02 0.07 0.02 0.02 -0.09 9 1 0.42 0.07 0.07 0.11 0.03 0.02 -0.15 -0.04 -0.02 10 1 0.11 -0.03 -0.28 0.04 -0.02 -0.08 -0.05 0.02 0.11 11 6 0.03 0.01 0.01 0.01 0.00 0.00 -0.01 0.00 0.00 12 1 -0.36 -0.12 -0.07 -0.09 -0.04 -0.02 0.13 0.05 0.03 13 1 -0.04 -0.15 0.22 0.00 -0.02 0.06 0.00 0.02 -0.09 14 1 -0.01 0.10 -0.23 -0.02 0.04 -0.06 0.04 -0.06 0.08 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 0.01 0.00 0.00 19 1 0.00 -0.02 -0.03 0.01 0.03 -0.01 0.02 0.03 -0.03 20 1 -0.02 0.01 -0.01 -0.03 -0.02 -0.01 -0.05 -0.03 -0.02 21 1 0.01 -0.01 0.01 -0.04 0.01 0.02 -0.05 0.01 0.03 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 23 6 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 -0.01 0.00 26 6 0.00 0.00 0.00 -0.01 0.04 0.00 -0.01 0.02 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 8 0.00 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 0.00 31 1 0.00 0.01 0.00 0.01 -0.12 0.01 0.01 -0.07 0.00 32 6 0.00 0.00 0.00 -0.05 0.00 -0.02 -0.03 0.00 -0.01 33 1 -0.02 0.01 -0.02 0.41 -0.18 0.35 0.25 -0.11 0.21 34 1 0.00 -0.02 0.00 -0.03 0.40 0.12 -0.02 0.25 0.08 35 1 -0.01 0.01 0.01 0.28 -0.26 -0.22 0.16 -0.16 -0.13 36 1 0.00 0.00 0.00 -0.02 -0.01 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 38 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.01 0.01 0.01 -0.01 -0.01 40 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 41 6 0.02 -0.01 -0.01 -0.01 0.00 0.02 0.02 0.00 -0.04 42 1 -0.18 -0.12 0.21 0.19 -0.02 -0.28 -0.31 0.02 0.46 43 1 -0.31 0.14 -0.03 0.17 0.01 0.10 -0.29 -0.01 -0.16 44 1 0.14 0.15 -0.02 -0.19 0.00 -0.17 0.32 0.01 0.27 45 1 -0.01 0.01 -0.01 0.01 0.05 -0.01 -0.02 -0.08 0.02 46 1 0.01 0.00 0.01 -0.04 0.02 0.04 0.06 -0.03 -0.06 47 1 -0.18 0.03 -0.06 -0.02 0.00 -0.01 0.02 0.01 0.01 48 1 0.03 0.01 -0.20 0.00 0.00 -0.02 0.00 0.01 0.02 49 1 0.07 0.10 0.02 0.04 0.05 0.02 -0.07 -0.08 -0.03 50 1 0.06 0.02 -0.09 0.04 0.01 -0.06 -0.06 -0.01 0.08 106 107 108 A A A Frequencies -- 1523.4236 1527.0400 1531.5369 Red. masses -- 1.1048 1.0701 1.0852 Frc consts -- 1.5106 1.4703 1.4997 IR Inten -- 13.6405 1.4392 4.5430 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 -0.03 0.02 -0.01 -0.02 0.01 2 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.01 -0.06 3 6 0.00 0.00 0.00 0.00 0.02 0.01 -0.01 0.02 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 0.01 0.00 0.00 0.01 0.00 6 6 0.00 0.00 0.00 0.01 -0.02 0.01 -0.02 -0.01 -0.01 7 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.02 -0.01 -0.01 8 1 0.00 0.01 -0.01 -0.02 -0.05 -0.18 0.04 0.10 0.26 9 1 -0.01 0.00 0.00 -0.19 0.01 -0.04 0.32 -0.01 0.07 10 1 -0.01 0.00 0.01 0.02 -0.04 0.10 -0.03 0.07 -0.19 11 6 0.00 0.00 0.00 0.02 -0.03 0.01 -0.01 0.00 -0.01 12 1 0.02 0.00 0.00 -0.01 -0.21 -0.18 0.07 0.10 0.08 13 1 0.00 0.02 -0.01 0.12 0.39 0.10 -0.01 -0.04 -0.05 14 1 -0.01 0.00 0.01 -0.36 0.28 -0.15 0.05 -0.08 0.13 15 6 0.01 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 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.06 0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 1 -0.15 -0.38 0.22 0.00 0.01 0.01 0.00 0.00 -0.01 20 1 0.44 0.33 0.17 0.00 0.00 0.00 -0.01 -0.01 0.00 21 1 0.52 -0.11 -0.33 -0.01 0.00 0.00 0.00 0.00 0.01 22 6 -0.06 -0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 23 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 24 6 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 6 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 26 6 0.00 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.01 -0.05 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 1 0.03 -0.03 0.04 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.06 -0.02 -0.03 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.07 -0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.02 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.15 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 39 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 40 1 -0.06 -0.01 0.00 0.02 0.00 0.00 -0.01 0.00 0.00 41 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 42 1 -0.03 -0.04 0.03 -0.03 0.04 0.06 -0.02 0.01 0.03 43 1 -0.06 0.04 0.00 0.02 -0.05 -0.03 0.00 -0.02 -0.02 44 1 0.02 0.04 -0.02 0.04 -0.05 0.08 0.02 -0.02 0.04 45 1 0.00 0.00 0.00 -0.01 -0.15 0.04 0.01 -0.16 0.06 46 1 0.00 0.00 0.00 0.07 -0.07 -0.11 0.08 -0.07 -0.14 47 1 0.02 0.00 0.01 0.01 0.02 0.01 0.49 -0.14 0.19 48 1 0.00 0.00 0.02 -0.02 -0.02 0.01 -0.09 0.00 0.52 49 1 0.00 0.00 0.00 0.28 0.30 0.12 0.11 0.16 0.04 50 1 0.00 0.00 0.00 0.23 0.04 -0.35 0.10 0.02 -0.17 109 110 111 A A A Frequencies -- 1537.4998 1545.7316 1631.2623 Red. masses -- 1.0528 1.0615 5.1216 Frc consts -- 1.4663 1.4943 8.0297 IR Inten -- 3.2491 4.4289 379.0192 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 0.00 -0.01 0.01 -0.01 0.03 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 -0.03 0.07 0.00 5 6 0.00 0.00 0.00 0.01 0.00 0.00 0.05 -0.06 0.00 6 6 0.02 -0.01 -0.01 -0.03 -0.03 -0.01 0.00 0.01 0.00 7 6 0.02 -0.03 -0.03 -0.02 -0.01 -0.02 0.00 0.00 0.00 8 1 0.25 0.45 0.17 0.09 0.19 0.33 -0.01 -0.02 -0.01 9 1 -0.10 -0.32 0.06 0.31 -0.11 0.09 -0.01 0.00 0.00 10 1 -0.44 0.35 0.24 -0.12 0.15 -0.14 0.01 -0.01 0.00 11 6 0.02 0.01 0.01 -0.03 -0.03 0.01 0.00 0.00 0.00 12 1 -0.25 -0.13 -0.09 0.47 0.01 -0.03 -0.01 0.01 0.01 13 1 -0.01 -0.03 0.18 0.11 0.37 -0.28 0.00 -0.01 0.00 14 1 -0.07 0.13 -0.20 -0.17 0.02 0.21 0.02 -0.01 0.00 15 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.16 -0.04 0.02 16 6 0.01 0.01 0.00 0.00 0.00 0.00 0.15 0.05 -0.04 17 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.04 0.03 18 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 19 1 0.00 0.01 0.01 0.00 0.00 0.00 -0.03 -0.10 0.08 20 1 0.01 -0.01 0.00 -0.01 0.00 0.00 0.06 0.05 0.01 21 1 -0.01 0.00 0.00 0.00 0.00 0.01 0.05 0.01 -0.05 22 6 0.00 0.00 0.00 0.00 0.00 0.00 0.09 0.05 -0.03 23 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.21 -0.10 0.08 24 6 0.00 0.00 0.00 0.00 0.00 0.00 0.23 0.08 -0.05 25 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.22 0.21 -0.04 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.22 0.02 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 28 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.03 -0.01 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 31 1 0.00 0.00 0.00 0.00 0.00 0.00 0.07 0.22 -0.02 32 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.04 -0.13 0.11 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.20 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.16 -0.08 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.19 -0.07 -0.06 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.43 0.03 -0.06 38 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.25 -0.03 0.02 39 1 0.00 0.01 -0.01 0.00 0.00 0.00 -0.27 0.04 -0.01 40 1 -0.05 -0.02 -0.01 -0.02 0.00 0.00 0.21 0.01 0.06 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 42 1 0.01 -0.01 -0.02 0.01 0.01 -0.01 0.02 0.07 0.01 43 1 0.01 0.01 0.01 0.01 -0.01 0.00 0.04 -0.05 -0.02 44 1 -0.01 0.00 -0.02 -0.01 -0.01 0.00 -0.02 -0.07 0.03 45 1 0.01 0.02 0.00 -0.01 0.02 -0.02 0.01 -0.04 0.02 46 1 0.00 0.01 0.01 -0.01 0.01 0.03 0.05 -0.02 -0.02 47 1 0.06 -0.03 0.02 -0.24 0.08 -0.09 0.00 -0.01 0.00 48 1 -0.01 -0.01 0.07 0.04 0.01 -0.26 0.00 -0.02 -0.01 49 1 -0.07 -0.08 -0.03 -0.02 0.03 -0.01 0.00 0.00 0.00 50 1 -0.04 -0.03 0.09 0.04 -0.03 0.00 -0.01 0.00 0.00 112 113 114 A A A Frequencies -- 1643.5951 1663.4207 1686.9980 Red. masses -- 5.0539 5.9363 5.5257 Frc consts -- 8.0439 9.6776 9.2655 IR Inten -- 2.8890 2.2544 18.7082 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 2 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 3 6 0.00 0.00 0.00 -0.01 0.02 0.00 0.01 -0.03 0.00 4 6 0.00 0.02 0.00 0.09 -0.23 -0.01 -0.11 0.30 0.02 5 6 -0.03 -0.02 0.00 -0.13 0.21 0.00 0.10 -0.28 0.00 6 6 0.00 0.00 0.00 0.00 -0.03 0.00 -0.01 0.03 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 8 1 0.01 0.01 0.01 0.02 0.03 0.00 0.00 -0.01 0.01 9 1 0.00 0.00 0.00 0.01 0.01 0.00 0.00 -0.01 0.01 10 1 -0.01 0.01 0.00 -0.02 0.01 0.00 0.00 0.02 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.01 -0.01 -0.01 -0.01 0.00 0.00 13 1 0.00 0.00 0.00 0.01 0.03 0.02 0.00 -0.01 -0.01 14 1 0.00 0.00 0.00 -0.03 0.01 0.00 0.01 0.00 0.00 15 6 0.14 0.04 -0.02 0.27 0.06 -0.04 0.02 0.04 -0.02 16 6 -0.06 -0.02 0.01 -0.27 -0.08 0.06 -0.06 -0.02 0.01 17 6 -0.28 -0.19 0.14 0.11 0.07 -0.04 0.11 0.07 -0.05 18 6 0.01 0.03 -0.02 -0.01 -0.02 0.01 -0.01 -0.01 0.01 19 1 -0.07 -0.23 0.17 0.03 0.10 -0.07 0.03 0.09 -0.07 20 1 0.14 0.25 0.01 -0.03 -0.06 0.01 -0.04 -0.08 0.00 21 1 0.15 0.06 -0.23 -0.03 -0.02 0.05 -0.04 -0.02 0.07 22 6 0.30 0.15 -0.10 -0.05 -0.04 0.03 -0.16 -0.07 0.05 23 6 0.08 0.07 -0.05 -0.03 -0.01 0.01 0.18 0.09 -0.06 24 6 -0.20 -0.11 0.06 0.07 0.00 0.00 -0.12 -0.10 0.06 25 6 0.02 0.09 -0.01 -0.17 0.20 -0.04 -0.10 0.17 -0.03 26 6 0.03 -0.08 0.01 0.12 -0.20 0.02 0.09 -0.16 0.02 27 6 0.02 -0.01 0.01 0.03 -0.01 0.01 0.05 -0.02 0.01 28 8 -0.02 0.02 0.00 -0.03 0.04 -0.01 -0.04 0.04 -0.01 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 31 1 -0.01 0.16 0.01 0.06 0.18 0.00 0.04 0.16 0.02 32 6 0.00 -0.01 0.00 0.00 -0.02 0.00 0.01 -0.02 0.00 33 1 0.02 -0.04 0.03 0.02 -0.11 0.08 0.02 -0.08 0.06 34 1 0.00 0.02 0.02 0.01 0.15 0.00 0.01 0.10 0.01 35 1 -0.01 -0.05 -0.02 0.02 -0.13 -0.06 0.01 -0.10 -0.05 36 1 0.37 0.07 0.00 0.08 0.00 -0.02 0.34 0.05 0.01 37 1 -0.01 0.07 -0.03 0.00 -0.01 -0.01 -0.33 -0.04 0.02 38 1 -0.39 0.01 -0.02 0.06 -0.02 0.02 0.27 0.02 -0.01 39 1 -0.05 -0.04 0.02 0.43 -0.06 0.01 0.11 0.01 0.03 40 1 -0.22 0.00 -0.03 -0.27 -0.01 -0.09 -0.18 0.02 -0.01 41 6 0.00 0.00 0.00 0.00 0.02 0.01 0.00 -0.03 -0.01 42 1 0.01 0.00 -0.02 -0.03 -0.16 -0.05 0.03 0.16 0.04 43 1 0.01 -0.01 0.00 -0.07 0.12 0.06 0.05 -0.12 -0.07 44 1 -0.02 -0.01 -0.01 0.06 0.17 -0.07 -0.08 -0.17 0.05 45 1 0.02 -0.01 0.01 -0.05 0.09 -0.06 0.08 -0.10 0.08 46 1 0.02 0.00 0.00 -0.16 0.05 0.03 0.18 -0.05 -0.02 47 1 0.00 0.00 0.00 0.01 0.01 0.00 -0.01 -0.01 0.00 48 1 0.00 0.00 0.00 0.01 0.04 0.03 -0.01 -0.04 -0.03 49 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 -0.01 50 1 0.00 0.00 0.00 0.03 -0.01 0.00 -0.03 0.02 0.00 115 116 117 A A A Frequencies -- 1693.4540 1793.6744 2993.7706 Red. masses -- 5.0940 8.2259 1.0685 Frc consts -- 8.6070 15.5927 5.6425 IR Inten -- 56.4195 622.8958 41.7151 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.00 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 3 6 -0.01 0.02 0.00 0.00 0.00 0.00 0.04 -0.04 -0.05 4 6 0.07 -0.22 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.03 0.20 0.01 0.00 0.00 0.00 0.00 0.00 0.00 6 6 0.01 -0.02 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 1 -0.01 -0.01 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 10 1 0.01 -0.02 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 1 0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 14 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.23 -0.10 0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.25 0.08 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 17 6 -0.03 0.01 0.00 0.01 0.01 -0.01 0.00 0.00 0.00 18 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.00 -0.01 0.01 0.00 0.00 -0.01 0.00 0.00 0.00 20 1 -0.02 -0.02 -0.01 -0.01 -0.01 0.00 0.00 0.00 0.00 21 1 -0.03 0.01 0.02 0.00 0.00 0.01 0.00 0.00 0.00 22 6 -0.10 -0.02 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 23 6 0.20 0.10 -0.07 0.03 0.02 -0.01 0.00 0.00 0.00 24 6 -0.16 -0.11 0.06 -0.03 -0.02 0.01 0.00 0.00 0.00 25 6 -0.04 0.12 -0.02 -0.01 0.04 -0.01 0.00 0.00 0.00 26 6 0.05 -0.11 0.01 0.05 -0.12 0.01 0.00 0.00 0.00 27 6 0.04 -0.02 0.01 -0.44 0.47 -0.11 0.00 0.00 0.00 28 8 -0.03 0.03 -0.01 0.28 -0.26 0.07 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.06 -0.04 0.02 0.00 0.00 0.00 30 1 0.01 0.00 0.00 -0.51 -0.04 -0.16 0.00 0.00 0.00 31 1 0.02 0.12 0.02 -0.06 0.33 -0.02 0.00 0.00 0.00 32 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.01 -0.05 0.04 0.00 -0.01 0.01 0.00 0.00 0.00 34 1 0.00 0.06 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 -0.07 -0.03 0.00 -0.02 -0.01 0.00 0.00 0.00 36 1 0.34 0.05 0.02 0.06 0.00 -0.01 0.00 0.00 0.00 37 1 -0.31 -0.03 0.02 -0.03 -0.01 -0.01 0.00 0.00 0.00 38 1 0.19 0.04 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 39 1 -0.31 0.04 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.42 -0.03 0.07 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.02 0.01 0.00 0.00 0.00 0.00 0.00 0.00 42 1 -0.03 -0.09 -0.01 0.00 0.00 0.00 -0.02 0.01 -0.01 43 1 -0.03 0.08 0.04 0.00 0.00 0.00 -0.02 -0.03 0.04 44 1 0.07 0.11 -0.02 0.00 0.00 0.00 0.05 -0.04 -0.04 45 1 -0.07 0.06 -0.06 0.00 0.00 0.00 -0.52 0.20 0.77 46 1 -0.13 0.03 0.01 0.00 0.00 0.00 0.04 0.23 -0.16 47 1 0.01 0.00 0.00 0.00 0.00 0.00 0.02 0.00 -0.05 48 1 0.01 0.03 0.02 0.00 0.00 0.00 0.06 -0.02 0.01 49 1 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.03 50 1 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.01 118 119 120 A A A Frequencies -- 3024.1970 3024.6026 3030.7429 Red. masses -- 1.0602 1.0510 1.0814 Frc consts -- 5.7132 5.6648 5.8524 IR Inten -- 27.3472 37.5561 35.1654 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 0.02 -0.04 -0.02 -0.01 0.02 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 3 6 0.00 -0.01 0.01 -0.01 -0.02 0.02 -0.01 -0.06 0.05 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 1 -0.04 0.02 0.00 0.02 -0.01 0.00 -0.01 0.00 0.00 9 1 0.01 -0.03 -0.06 -0.01 0.01 0.03 0.00 0.00 -0.01 10 1 0.05 0.05 0.02 -0.02 -0.02 -0.01 0.01 0.01 0.00 11 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 -0.03 0.03 0.00 0.02 -0.02 0.00 0.01 -0.01 13 1 -0.04 0.01 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 14 1 0.04 0.05 0.02 -0.02 -0.03 -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 0.00 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 41 6 0.00 0.02 0.00 0.01 0.05 0.00 0.00 -0.02 0.00 42 1 -0.07 0.03 -0.05 -0.19 0.08 -0.13 0.08 -0.03 0.05 43 1 -0.08 -0.14 0.18 -0.22 -0.38 0.48 0.08 0.14 -0.17 44 1 0.12 -0.11 -0.12 0.33 -0.29 -0.32 -0.13 0.12 0.13 45 1 0.02 -0.01 -0.02 0.09 -0.04 -0.13 0.11 -0.06 -0.16 46 1 0.01 0.07 -0.04 0.02 0.23 -0.14 0.07 0.73 -0.44 47 1 0.02 0.00 -0.07 -0.05 0.00 0.11 -0.12 0.01 0.26 48 1 0.09 -0.02 0.01 0.00 0.00 0.00 0.16 -0.04 0.01 49 1 -0.30 0.05 0.73 0.11 -0.02 -0.26 0.00 0.00 0.00 50 1 -0.23 -0.32 -0.24 0.07 0.10 0.08 -0.03 -0.05 -0.03 121 122 123 A A A Frequencies -- 3040.7905 3042.3434 3046.9388 Red. masses -- 1.0388 1.0365 1.0419 Frc consts -- 5.6590 5.6522 5.6989 IR Inten -- 19.4635 18.0894 27.9311 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 0.01 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 0.01 0.02 -0.02 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.27 -0.13 0.00 0.01 -0.01 0.00 9 1 0.00 0.00 0.00 -0.07 0.13 0.33 0.00 0.00 0.01 10 1 0.00 0.00 0.00 -0.27 -0.26 -0.10 -0.01 -0.01 0.00 11 6 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 0.00 0.00 12 1 0.00 0.00 0.00 0.03 -0.27 0.26 0.00 0.01 -0.01 13 1 0.00 0.00 0.00 -0.37 0.10 -0.03 0.01 0.00 0.00 14 1 0.00 0.00 0.00 0.30 0.45 0.14 -0.01 -0.01 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 0.02 0.04 -0.03 19 1 0.00 0.00 0.00 0.00 0.00 0.00 0.29 -0.05 0.04 20 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.28 0.11 0.58 21 1 0.00 0.01 0.00 0.00 0.00 0.00 -0.28 -0.56 -0.29 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 6 0.00 -0.05 0.01 0.00 0.00 0.00 0.00 0.00 0.00 33 1 -0.23 0.33 0.45 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.38 -0.03 0.05 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.14 0.31 -0.61 0.00 0.00 0.00 0.00 0.00 -0.01 36 1 0.01 -0.02 0.02 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.02 -0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.05 -0.03 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.04 0.00 -0.08 0.00 0.00 -0.01 48 1 0.00 0.00 0.00 -0.06 0.01 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 0.01 50 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 124 125 126 A A A Frequencies -- 3047.3896 3049.1373 3064.1200 Red. masses -- 1.0392 1.0674 1.0990 Frc consts -- 5.6859 5.8468 6.0792 IR Inten -- 40.1073 33.6384 30.4614 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 -0.02 -0.03 0.00 0.00 0.00 2 6 -0.01 0.00 -0.02 0.02 -0.01 0.05 0.00 0.00 0.00 3 6 0.00 0.01 -0.01 -0.01 -0.02 0.02 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 0.01 0.03 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 8 1 0.34 -0.17 0.00 0.07 -0.03 0.00 0.00 0.00 0.00 9 1 -0.09 0.16 0.43 -0.02 0.03 0.09 0.00 0.00 0.00 10 1 -0.33 -0.32 -0.12 -0.08 -0.07 -0.03 0.00 0.00 0.00 11 6 0.00 0.02 0.02 0.00 0.01 0.01 0.00 0.00 0.00 12 1 -0.03 0.20 -0.20 -0.01 0.07 -0.06 0.00 0.00 0.00 13 1 0.26 -0.07 0.02 0.12 -0.03 0.01 0.00 0.00 0.00 14 1 -0.21 -0.31 -0.10 -0.12 -0.17 -0.05 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 1 -0.01 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 20 1 0.01 0.00 -0.02 0.01 0.00 -0.01 0.00 0.00 0.00 21 1 0.01 0.02 0.01 0.01 0.01 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 40 1 0.00 0.02 -0.01 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 -0.05 0.00 0.08 42 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.05 0.02 -0.01 43 1 0.00 0.01 -0.01 0.00 0.01 -0.01 0.20 0.40 -0.47 44 1 0.00 0.00 0.00 -0.02 0.02 0.02 0.45 -0.42 -0.43 45 1 -0.02 0.01 0.03 0.04 -0.02 -0.06 0.02 0.00 -0.02 46 1 -0.01 -0.08 0.05 0.03 0.25 -0.15 0.00 0.02 -0.01 47 1 -0.08 0.01 0.17 0.25 -0.02 -0.55 0.00 0.00 0.00 48 1 0.20 -0.05 0.01 -0.52 0.12 -0.04 -0.01 0.00 0.00 49 1 -0.04 0.01 0.10 -0.09 0.01 0.20 -0.01 0.00 0.01 50 1 -0.05 -0.07 -0.05 0.17 0.22 0.16 0.02 0.02 0.02 127 128 129 A A A Frequencies -- 3067.6129 3084.7262 3091.2243 Red. masses -- 1.0941 1.1045 1.0995 Frc consts -- 6.0662 6.1922 6.1903 IR Inten -- 70.4890 58.3454 15.8233 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.05 0.06 0.00 -0.01 -0.02 0.00 0.00 0.00 2 6 0.03 -0.01 0.01 0.08 -0.01 -0.05 0.00 0.00 0.00 3 6 0.00 0.00 0.00 0.01 0.00 -0.01 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 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 0.02 -0.01 0.00 0.00 0.00 0.00 9 1 -0.01 0.02 0.06 0.00 -0.01 -0.02 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 11 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 12 1 -0.01 0.04 -0.04 -0.01 0.04 -0.04 0.00 0.00 0.00 13 1 0.08 -0.02 0.00 -0.03 0.01 0.00 0.00 0.00 0.00 14 1 -0.02 -0.04 -0.01 0.03 0.05 0.02 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.02 21 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 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 -0.01 0.01 0.09 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.29 -0.42 -0.53 34 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.00 0.01 35 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.14 0.31 -0.56 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.01 0.02 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.01 -0.01 -0.01 -0.01 0.01 0.01 0.00 0.00 0.00 45 1 0.00 0.00 0.00 -0.06 0.03 0.09 0.00 0.00 0.00 46 1 0.01 0.05 -0.03 -0.01 -0.05 0.03 0.00 0.00 0.00 47 1 0.06 0.00 -0.13 -0.26 0.01 0.62 0.00 0.00 0.00 48 1 -0.40 0.10 -0.04 -0.65 0.16 -0.07 0.00 0.00 0.00 49 1 0.16 -0.01 -0.36 -0.08 0.01 0.20 0.00 0.00 0.00 50 1 -0.40 -0.55 -0.39 0.06 0.08 0.05 0.00 0.00 0.00 130 131 132 A A A Frequencies -- 3092.3784 3106.6906 3111.7732 Red. masses -- 1.0999 1.1014 1.1001 Frc consts -- 6.1971 6.2633 6.2764 IR Inten -- 16.2251 13.9983 75.2655 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 -0.05 -0.04 -0.05 -0.02 -0.02 -0.03 8 1 0.00 0.00 0.00 0.26 -0.15 -0.01 0.07 -0.05 -0.01 9 1 0.00 0.00 0.00 -0.11 0.15 0.44 -0.06 0.09 0.26 10 1 0.00 0.00 0.00 0.48 0.46 0.17 0.24 0.23 0.08 11 6 0.00 0.00 0.00 0.03 0.02 0.00 -0.06 -0.05 0.01 12 1 0.00 0.00 0.00 0.02 -0.12 0.12 -0.05 0.27 -0.29 13 1 0.00 0.00 0.00 -0.28 0.08 -0.02 0.48 -0.15 0.03 14 1 0.00 0.00 0.00 -0.15 -0.23 -0.08 0.32 0.49 0.17 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 -0.05 -0.07 0.00 0.00 0.00 0.00 0.00 0.00 19 1 0.02 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 20 1 -0.33 0.10 0.63 0.00 0.00 0.00 0.00 0.00 0.00 21 1 0.29 0.56 0.26 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 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 1 -0.01 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 0.00 0.00 0.00 0.00 0.03 -0.02 0.00 0.01 -0.01 41 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 -0.01 0.00 0.03 0.02 0.00 -0.04 48 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 0.00 49 1 0.00 0.00 0.00 -0.01 0.00 0.01 -0.01 0.00 0.02 50 1 0.00 0.00 0.00 0.01 0.01 0.01 0.03 0.04 0.03 133 134 135 A A A Frequencies -- 3119.9054 3123.0430 3134.1060 Red. masses -- 1.1020 1.1014 1.0870 Frc consts -- 6.3202 6.3292 6.2907 IR Inten -- 30.0061 40.1789 10.8042 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 -0.07 0.04 0.04 -0.03 0.01 0.01 0.00 0.00 0.00 8 1 0.67 -0.34 0.01 0.25 -0.13 0.00 0.00 0.00 0.00 9 1 0.09 -0.18 -0.50 0.03 -0.05 -0.15 0.00 0.00 0.00 10 1 0.03 0.05 0.02 0.03 0.04 0.02 0.00 0.00 0.00 11 6 0.01 -0.02 0.02 -0.05 0.06 -0.04 0.00 0.00 0.00 12 1 -0.02 0.20 -0.20 0.05 -0.49 0.50 0.00 0.00 0.00 13 1 -0.16 0.04 -0.01 0.60 -0.15 0.03 0.00 0.00 0.00 14 1 0.03 0.04 0.02 -0.04 -0.03 -0.02 0.00 0.00 0.00 15 6 0.00 -0.01 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 1 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 0.00 0.00 0.00 0.00 0.00 0.00 21 1 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 0.01 -0.01 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 0.02 -0.06 0.04 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 -0.01 0.00 32 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 33 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 -0.03 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.14 -0.01 0.02 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 36 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.32 0.75 -0.50 37 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.02 0.02 38 1 0.00 0.00 0.00 0.00 0.00 0.00 0.05 -0.17 0.13 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.01 40 1 -0.01 0.08 -0.05 0.00 0.04 -0.03 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 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 -0.01 0.00 0.00 0.01 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.02 0.00 -0.04 -0.02 0.00 0.05 0.00 0.00 0.00 48 1 0.02 0.00 0.00 -0.02 0.00 0.00 0.00 0.00 0.00 49 1 0.02 0.00 -0.03 0.00 0.00 0.01 0.00 0.00 0.00 50 1 -0.01 -0.02 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 136 137 138 A A A Frequencies -- 3142.3526 3144.0757 3154.8432 Red. masses -- 1.0998 1.0876 1.0949 Frc consts -- 6.3985 6.3345 6.4207 IR Inten -- 24.3488 22.0293 18.4884 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 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 0.01 -0.01 0.00 0.01 -0.01 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 1 0.00 0.00 0.00 -0.02 0.01 0.00 0.01 0.00 0.00 20 1 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 22 6 0.00 -0.01 0.01 0.02 -0.06 0.05 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 0.01 0.00 0.01 -0.02 0.01 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 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 -0.05 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 6 -0.09 0.02 -0.01 0.01 0.00 0.00 0.00 0.00 0.00 33 1 0.10 -0.15 -0.21 -0.02 0.02 0.03 0.00 0.00 0.00 34 1 0.89 -0.04 0.10 -0.14 0.01 -0.02 0.00 0.00 0.00 35 1 0.03 -0.10 0.21 -0.01 0.02 -0.04 0.00 0.00 0.00 36 1 0.04 -0.08 0.05 -0.08 0.19 -0.13 0.00 -0.01 0.00 37 1 0.00 0.00 0.00 0.02 -0.05 0.04 0.00 0.00 0.00 38 1 -0.05 0.14 -0.11 -0.25 0.72 -0.55 0.02 -0.05 0.04 39 1 0.00 -0.02 0.02 0.01 -0.13 0.10 0.02 -0.15 0.12 40 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 0.04 -0.02 41 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 0.04 -0.04 42 1 0.00 0.00 0.00 0.02 -0.01 0.01 0.74 -0.29 0.50 43 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.07 -0.09 0.12 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.11 -0.10 -0.12 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 139 140 141 A A A Frequencies -- 3161.0834 3165.6010 3181.9533 Red. masses -- 1.0956 1.0891 1.0842 Frc consts -- 6.4504 6.4302 6.4678 IR Inten -- 14.8590 7.7577 28.6601 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 0.01 0.00 0.00 8 1 0.01 0.00 0.00 0.02 -0.01 0.00 -0.10 0.05 0.00 9 1 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.02 10 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 13 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 14 1 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 0.02 -0.01 0.01 -0.07 0.04 16 6 0.00 0.00 0.00 0.00 -0.06 0.05 0.00 -0.02 0.01 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 6 -0.09 0.01 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 1 0.92 -0.17 0.14 -0.02 0.00 0.00 0.06 -0.01 0.01 20 1 0.07 -0.03 -0.19 -0.01 0.00 0.02 0.01 -0.01 -0.03 21 1 0.06 0.16 0.08 -0.01 -0.01 -0.01 0.01 0.02 0.01 22 6 0.00 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 23 6 0.00 -0.01 0.01 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 36 1 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 37 1 -0.03 0.07 -0.05 0.00 -0.01 0.01 0.00 0.00 0.00 38 1 -0.01 0.03 -0.02 -0.04 0.12 -0.10 -0.01 0.03 -0.02 39 1 0.00 0.01 0.00 -0.09 0.74 -0.56 -0.02 0.19 -0.14 40 1 0.01 -0.06 0.04 0.02 -0.19 0.13 -0.09 0.79 -0.53 41 6 0.00 0.00 0.00 -0.01 0.01 -0.01 0.00 0.00 0.00 42 1 0.00 0.00 0.00 0.16 -0.06 0.11 0.00 0.00 0.00 43 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.03 -0.02 -0.03 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 142 143 144 A A A Frequencies -- 3202.4962 3236.9975 3685.7544 Red. masses -- 1.0877 1.0880 1.0638 Frc consts -- 6.5729 6.7167 8.5150 IR Inten -- 6.6619 10.7216 51.1943 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 13 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 1 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 0.01 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.00 0.00 -0.10 0.02 -0.01 0.00 0.00 0.00 20 1 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.00 21 1 0.00 0.00 0.00 0.00 -0.01 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 0.02 -0.06 0.05 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 -0.08 -0.02 -0.02 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 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 0.00 30 1 0.00 0.00 0.00 0.00 0.00 0.00 -0.05 0.99 0.06 31 1 0.96 0.20 0.18 0.01 0.00 0.00 0.00 0.00 0.00 32 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 33 1 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 34 1 0.06 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 35 1 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 36 1 -0.01 0.01 -0.01 -0.01 0.03 -0.02 0.00 0.00 0.00 37 1 0.00 -0.01 0.00 -0.30 0.75 -0.57 0.00 0.00 0.00 38 1 0.00 0.00 0.00 -0.02 0.04 -0.03 0.00 0.00 0.00 39 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 40 1 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 43 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 44 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 45 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 46 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 47 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 48 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 49 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 50 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 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 1 and mass 1.00783 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 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 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 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 8 and mass 15.99491 Atom 29 has atomic number 8 and mass 15.99491 Atom 30 has atomic number 1 and mass 1.00783 Atom 31 has atomic number 1 and mass 1.00783 Atom 32 has atomic number 6 and mass 12.00000 Atom 33 has atomic number 1 and mass 1.00783 Atom 34 has atomic number 1 and mass 1.00783 Atom 35 has atomic number 1 and mass 1.00783 Atom 36 has atomic number 1 and mass 1.00783 Atom 37 has atomic number 1 and mass 1.00783 Atom 38 has atomic number 1 and mass 1.00783 Atom 39 has atomic number 1 and mass 1.00783 Atom 40 has atomic number 1 and mass 1.00783 Atom 41 has atomic number 6 and mass 12.00000 Atom 42 has atomic number 1 and mass 1.00783 Atom 43 has atomic number 1 and mass 1.00783 Atom 44 has atomic number 1 and mass 1.00783 Atom 45 has atomic number 1 and mass 1.00783 Atom 46 has atomic number 1 and mass 1.00783 Atom 47 has atomic number 1 and mass 1.00783 Atom 48 has atomic number 1 and mass 1.00783 Atom 49 has atomic number 1 and mass 1.00783 Atom 50 has atomic number 1 and mass 1.00783 Molecular mass: 300.20893 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 2890.016576 21387.452640 23232.172393 X 0.999944 0.010387 0.001806 Y -0.010371 0.999907 -0.008834 Z -0.001897 0.008815 0.999959 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02997 0.00405 0.00373 Rotational constants (GHZ): 0.62447 0.08438 0.07768 Zero-point vibrational energy 1147653.4 (Joules/Mol) 274.29575 (Kcal/Mol) Warning -- explicit consideration of 40 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 25.13 29.15 44.73 57.53 69.29 (Kelvin) 91.68 106.74 146.53 187.39 201.22 208.88 221.81 245.28 267.62 282.54 302.30 304.18 336.66 356.27 384.93 400.07 409.13 419.24 457.73 490.73 501.20 527.63 543.83 568.37 584.78 608.58 648.67 687.95 705.75 730.04 768.89 785.73 834.71 837.35 868.54 902.65 942.44 961.72 1058.44 1065.69 1156.75 1214.98 1234.37 1248.33 1258.38 1282.79 1288.46 1294.57 1319.79 1341.72 1363.89 1374.90 1408.21 1439.89 1444.09 1458.38 1461.68 1494.90 1501.54 1508.06 1520.81 1542.88 1546.99 1552.79 1561.80 1633.26 1664.66 1676.48 1728.95 1742.35 1743.48 1765.16 1781.76 1795.02 1803.68 1867.48 1899.30 1909.35 1940.71 1961.15 1968.41 1998.71 2013.21 2015.82 2016.46 2027.52 2048.70 2050.93 2068.72 2070.41 2082.70 2087.83 2160.20 2169.33 2174.18 2174.57 2182.40 2183.64 2184.80 2184.89 2191.86 2197.07 2203.54 2212.12 2223.96 2347.02 2364.76 2393.29 2427.21 2436.50 2580.69 4307.36 4351.14 4351.72 4360.56 4375.01 4377.25 4383.86 4384.51 4387.02 4408.58 4413.61 4438.23 4447.58 4449.24 4469.83 4477.14 4488.84 4493.36 4509.27 4521.14 4523.62 4539.11 4548.09 4554.59 4578.12 4607.67 4657.31 5302.97 Zero-point correction= 0.437118 (Hartree/Particle) Thermal correction to Energy= 0.461524 Thermal correction to Enthalpy= 0.462468 Thermal correction to Gibbs Free Energy= 0.381235 Sum of electronic and zero-point Energies= -928.962370 Sum of electronic and thermal Energies= -928.937964 Sum of electronic and thermal Enthalpies= -928.937019 Sum of electronic and thermal Free Energies= -929.018252 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 289.611 91.828 170.969 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 42.995 Rotational 0.889 2.981 35.617 Vibrational 287.833 85.866 92.357 Vibration 1 0.593 1.986 6.903 Vibration 2 0.593 1.986 6.609 Vibration 3 0.594 1.983 5.759 Vibration 4 0.594 1.981 5.260 Vibration 5 0.595 1.978 4.892 Vibration 6 0.597 1.972 4.339 Vibration 7 0.599 1.966 4.039 Vibration 8 0.604 1.948 3.419 Vibration 9 0.612 1.923 2.942 Vibration 10 0.615 1.913 2.806 Vibration 11 0.617 1.908 2.734 Vibration 12 0.620 1.898 2.620 Vibration 13 0.626 1.879 2.430 Vibration 14 0.632 1.859 2.267 Vibration 15 0.636 1.845 2.167 Vibration 16 0.642 1.825 2.043 Vibration 17 0.643 1.823 2.031 Vibration 18 0.654 1.789 1.848 Vibration 19 0.661 1.767 1.747 Vibration 20 0.673 1.733 1.612 Vibration 21 0.679 1.714 1.546 Vibration 22 0.683 1.703 1.507 Vibration 23 0.687 1.690 1.466 Vibration 24 0.705 1.639 1.320 Vibration 25 0.721 1.593 1.207 Vibration 26 0.726 1.579 1.174 Vibration 27 0.740 1.541 1.093 Vibration 28 0.748 1.517 1.047 Vibration 29 0.762 1.481 0.981 Vibration 30 0.771 1.456 0.939 Vibration 31 0.785 1.420 0.882 Vibration 32 0.810 1.359 0.793 Vibration 33 0.835 1.299 0.715 Vibration 34 0.846 1.271 0.682 Vibration 35 0.863 1.234 0.640 Vibration 36 0.889 1.174 0.577 Vibration 37 0.901 1.148 0.552 Vibration 38 0.937 1.074 0.485 Vibration 39 0.939 1.070 0.482 Vibration 40 0.962 1.024 0.443 Q Log10(Q) Ln(Q) Total Bot 0.440777-175 -175.355781 -403.771608 Total V=0 0.506008D+26 25.704158 59.186010 Vib (Bot) 0.158930-190 -190.798793 -439.330457 Vib (Bot) 1 0.118590D+02 1.074049 2.473089 Vib (Bot) 2 0.102241D+02 1.009626 2.324750 Vib (Bot) 3 0.665881D+01 0.823397 1.895941 Vib (Bot) 4 0.517466D+01 0.713882 1.643773 Vib (Bot) 5 0.429335D+01 0.632796 1.457067 Vib (Bot) 6 0.323937D+01 0.510461 1.175380 Vib (Bot) 7 0.277840D+01 0.443795 1.021876 Vib (Bot) 8 0.201443D+01 0.304152 0.700337 Vib (Bot) 9 0.156517D+01 0.194561 0.447993 Vib (Bot) 10 0.145398D+01 0.162558 0.374305 Vib (Bot) 11 0.139859D+01 0.145691 0.335466 Vib (Bot) 12 0.131365D+01 0.118478 0.272806 Vib (Bot) 13 0.118193D+01 0.072591 0.167148 Vib (Bot) 14 0.107753D+01 0.032431 0.074675 Vib (Bot) 15 0.101677D+01 0.007224 0.016633 Vib (Bot) 16 0.945246D+00 -0.024455 -0.056310 Vib (Bot) 17 0.938908D+00 -0.027377 -0.063038 Vib (Bot) 18 0.840245D+00 -0.075594 -0.174062 Vib (Bot) 19 0.789063D+00 -0.102888 -0.236909 Vib (Bot) 20 0.723258D+00 -0.140707 -0.323990 Vib (Bot) 21 0.692146D+00 -0.159802 -0.367958 Vib (Bot) 22 0.674548D+00 -0.170987 -0.393713 Vib (Bot) 23 0.655791D+00 -0.183234 -0.421913 Vib (Bot) 24 0.591533D+00 -0.228021 -0.525037 Vib (Bot) 25 0.544046D+00 -0.264364 -0.608721 Vib (Bot) 26 0.530206D+00 -0.275556 -0.634491 Vib (Bot) 27 0.497561D+00 -0.303153 -0.698036 Vib (Bot) 28 0.479023D+00 -0.319643 -0.736006 Vib (Bot) 29 0.452826D+00 -0.344069 -0.792248 Vib (Bot) 30 0.436453D+00 -0.360062 -0.829074 Vib (Bot) 31 0.414169D+00 -0.382823 -0.881482 Vib (Bot) 32 0.380104D+00 -0.420098 -0.967312 Vib (Bot) 33 0.350332D+00 -0.455520 -1.048874 Vib (Bot) 34 0.337865D+00 -0.471257 -1.085109 Vib (Bot) 35 0.321775D+00 -0.492447 -1.133901 Vib (Bot) 36 0.298034D+00 -0.525735 -1.210549 Vib (Bot) 37 0.288434D+00 -0.539954 -1.243290 Vib (Bot) 38 0.262618D+00 -0.580676 -1.337056 Vib (Bot) 39 0.261307D+00 -0.582850 -1.342061 Vib (Bot) 40 0.246421D+00 -0.608322 -1.400714 Vib (V=0) 0.182451D+11 10.261146 23.627162 Vib (V=0) 1 0.123696D+02 1.092354 2.515239 Vib (V=0) 2 0.107363D+02 1.030856 2.373634 Vib (V=0) 3 0.717756D+01 0.855977 1.970959 Vib (V=0) 4 0.569876D+01 0.755780 1.740248 Vib (V=0) 5 0.482237D+01 0.683260 1.573265 Vib (V=0) 6 0.377774D+01 0.577232 1.329125 Vib (V=0) 7 0.332303D+01 0.521535 1.200878 Vib (V=0) 8 0.257556D+01 0.410871 0.946066 Vib (V=0) 9 0.214309D+01 0.331041 0.762249 Vib (V=0) 10 0.203755D+01 0.309108 0.711748 Vib (V=0) 11 0.198528D+01 0.297822 0.685761 Vib (V=0) 12 0.190558D+01 0.280028 0.644788 Vib (V=0) 13 0.178334D+01 0.251234 0.578487 Vib (V=0) 14 0.168789D+01 0.227344 0.523478 Vib (V=0) 15 0.163306D+01 0.213002 0.490456 Vib (V=0) 16 0.156934D+01 0.195717 0.450656 Vib (V=0) 17 0.156374D+01 0.194165 0.447082 Vib (V=0) 18 0.147776D+01 0.169603 0.390526 Vib (V=0) 19 0.143414D+01 0.156592 0.360567 Vib (V=0) 20 0.137926D+01 0.139647 0.321549 Vib (V=0) 21 0.135385D+01 0.131572 0.302955 Vib (V=0) 22 0.133965D+01 0.126992 0.292410 Vib (V=0) 23 0.132466D+01 0.122104 0.281155 Vib (V=0) 24 0.127454D+01 0.105353 0.242585 Vib (V=0) 25 0.123891D+01 0.093039 0.214231 Vib (V=0) 26 0.122878D+01 0.089474 0.206020 Vib (V=0) 27 0.120538D+01 0.081126 0.186799 Vib (V=0) 28 0.119243D+01 0.076434 0.175996 Vib (V=0) 29 0.117457D+01 0.069881 0.160906 Vib (V=0) 30 0.116370D+01 0.065839 0.151600 Vib (V=0) 31 0.114926D+01 0.060417 0.139116 Vib (V=0) 32 0.112808D+01 0.052338 0.120513 Vib (V=0) 33 0.111052D+01 0.045526 0.104827 Vib (V=0) 34 0.110345D+01 0.042753 0.098442 Vib (V=0) 35 0.109459D+01 0.039252 0.090382 Vib (V=0) 36 0.108209D+01 0.034262 0.078891 Vib (V=0) 37 0.107723D+01 0.032308 0.074393 Vib (V=0) 38 0.106477D+01 0.027257 0.062761 Vib (V=0) 39 0.106416D+01 0.027009 0.062190 Vib (V=0) 40 0.105743D+01 0.024250 0.055837 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.204452D+09 8.310591 19.135842 Rotational 0.135650D+08 7.132421 16.423006 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000000284 -0.000002099 0.000003511 2 6 -0.000001475 0.000001671 -0.000001429 3 6 0.000000312 0.000001400 0.000000514 4 6 -0.000005713 -0.000000643 0.000000910 5 6 0.000005535 -0.000002049 -0.000000140 6 6 -0.000003322 0.000003463 -0.000001209 7 6 0.000000789 -0.000001273 0.000003078 8 1 -0.000000279 0.000001289 -0.000001034 9 1 -0.000001065 0.000000469 0.000000161 10 1 -0.000000698 0.000000568 0.000001267 11 6 0.000001858 -0.000000940 -0.000002276 12 1 -0.000001300 0.000000823 0.000000201 13 1 -0.000000907 0.000001371 0.000000542 14 1 -0.000000449 0.000001918 0.000001324 15 6 0.000002160 0.000001193 0.000002049 16 6 -0.000004013 -0.000007390 0.000000339 17 6 0.000004491 0.000006757 0.000001797 18 6 -0.000000566 -0.000000337 0.000002215 19 1 0.000000703 0.000000853 -0.000000246 20 1 0.000000836 -0.000000376 -0.000001452 21 1 0.000001249 -0.000000890 0.000000188 22 6 -0.000003381 -0.000004729 -0.000006778 23 6 0.000004817 -0.000001075 0.000002720 24 6 -0.000004593 -0.000003383 -0.000002493 25 6 0.000006884 0.000001763 -0.000007922 26 6 0.000002860 -0.000001576 0.000009431 27 6 -0.000005657 0.000001521 -0.000010774 28 8 0.000004251 -0.000007213 -0.000000432 29 8 0.000003385 0.000003216 0.000002550 30 1 0.000001887 -0.000001470 -0.000000964 31 1 -0.000000214 0.000000369 -0.000000601 32 6 0.000002560 -0.000005068 -0.000002862 33 1 0.000000379 0.000000524 -0.000000258 34 1 0.000001627 -0.000000578 -0.000000911 35 1 0.000000916 0.000000551 -0.000001122 36 1 0.000000176 0.000000629 -0.000000432 37 1 0.000000127 0.000000133 -0.000003400 38 1 0.000001382 0.000000988 0.000000592 39 1 0.000000464 0.000000837 0.000002010 40 1 -0.000003881 -0.000000782 0.000001498 41 6 0.000000281 0.000005516 -0.000001046 42 1 -0.000000808 -0.000001443 0.000001122 43 1 -0.000001740 -0.000000462 0.000000370 44 1 -0.000000744 -0.000000832 0.000000225 45 1 -0.000000760 0.000001627 0.000002492 46 1 -0.000001762 0.000001502 0.000001831 47 1 -0.000001595 0.000000845 0.000001602 48 1 -0.000001611 0.000001170 0.000000283 49 1 -0.000001678 0.000000489 0.000001358 50 1 -0.000001433 0.000001151 0.000001600 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010774 RMS 0.000002713 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000007792 RMS 0.000001669 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00140 0.00179 0.00228 0.00251 0.00253 Eigenvalues --- 0.00282 0.00372 0.00439 0.00508 0.00585 Eigenvalues --- 0.00816 0.00847 0.01004 0.01399 0.01638 Eigenvalues --- 0.01654 0.01949 0.01969 0.02034 0.02074 Eigenvalues --- 0.02160 0.02363 0.02404 0.02480 0.02655 Eigenvalues --- 0.02796 0.02965 0.03008 0.03117 0.03376 Eigenvalues --- 0.04074 0.04101 0.04427 0.04706 0.04737 Eigenvalues --- 0.04810 0.04860 0.04931 0.05137 0.05752 Eigenvalues --- 0.05827 0.05857 0.05913 0.06165 0.06171 Eigenvalues --- 0.06175 0.06230 0.06598 0.06600 0.07308 Eigenvalues --- 0.08182 0.08515 0.09576 0.10634 0.11437 Eigenvalues --- 0.11814 0.12216 0.12339 0.12466 0.12472 Eigenvalues --- 0.12558 0.12680 0.12736 0.13075 0.13396 Eigenvalues --- 0.13708 0.14087 0.14228 0.14546 0.14592 Eigenvalues --- 0.14632 0.14728 0.14745 0.14964 0.15082 Eigenvalues --- 0.15294 0.15510 0.15888 0.16355 0.16622 Eigenvalues --- 0.17100 0.17506 0.18438 0.18604 0.19572 Eigenvalues --- 0.19675 0.20022 0.21381 0.22232 0.23916 Eigenvalues --- 0.24828 0.25239 0.26222 0.26478 0.26863 Eigenvalues --- 0.26954 0.28103 0.29236 0.29485 0.29569 Eigenvalues --- 0.31317 0.31798 0.32558 0.32655 0.33005 Eigenvalues --- 0.33030 0.33082 0.33230 0.33265 0.33299 Eigenvalues --- 0.33393 0.33468 0.33537 0.33675 0.33780 Eigenvalues --- 0.33870 0.33923 0.33999 0.34159 0.34438 Eigenvalues --- 0.34584 0.34696 0.34777 0.34849 0.34980 Eigenvalues --- 0.35182 0.35324 0.35770 0.35984 0.36055 Eigenvalues --- 0.36407 0.36709 0.37448 0.39214 0.39577 Eigenvalues --- 0.40658 0.49044 0.50248 0.56881 0.57600 Eigenvalues --- 0.58212 0.59603 0.64767 0.85330 Angle between quadratic step and forces= 64.38 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00096880 RMS(Int)= 0.00000039 Iteration 2 RMS(Cart)= 0.00000053 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88484 0.00000 0.00000 -0.00001 -0.00001 2.88482 R2 2.92324 0.00000 0.00000 0.00001 0.00001 2.92325 R3 2.07833 0.00000 0.00000 0.00000 0.00000 2.07833 R4 2.07469 0.00000 0.00000 0.00000 0.00000 2.07469 R5 2.88660 0.00000 0.00000 0.00000 0.00000 2.88661 R6 2.07421 0.00000 0.00000 0.00000 0.00000 2.07421 R7 2.07280 0.00000 0.00000 0.00000 0.00000 2.07280 R8 2.86382 0.00000 0.00000 -0.00001 -0.00001 2.86381 R9 2.08418 0.00000 0.00000 0.00000 0.00000 2.08417 R10 2.07894 0.00000 0.00000 0.00000 0.00000 2.07895 R11 2.56537 -0.00001 0.00000 0.00001 0.00001 2.56538 R12 2.85620 0.00000 0.00000 0.00000 0.00000 2.85621 R13 2.92590 0.00000 0.00000 0.00001 0.00001 2.92591 R14 2.78787 0.00000 0.00000 -0.00003 -0.00003 2.78783 R15 2.92503 0.00000 0.00000 0.00000 0.00000 2.92503 R16 2.92427 0.00000 0.00000 -0.00001 -0.00001 2.92426 R17 2.06884 0.00000 0.00000 0.00001 0.00001 2.06884 R18 2.07198 0.00000 0.00000 0.00000 0.00000 2.07198 R19 2.07259 0.00000 0.00000 0.00000 0.00000 2.07259 R20 2.06992 0.00000 0.00000 0.00000 0.00000 2.06992 R21 2.06997 0.00000 0.00000 0.00000 0.00000 2.06997 R22 2.07380 0.00000 0.00000 0.00000 0.00000 2.07380 R23 2.55858 0.00000 0.00000 0.00000 0.00000 2.55859 R24 2.05538 0.00000 0.00000 -0.00001 -0.00001 2.05537 R25 2.75174 0.00001 0.00000 0.00001 0.00001 2.75175 R26 2.05784 0.00000 0.00000 0.00000 0.00000 2.05784 R27 2.85226 0.00000 0.00000 0.00000 0.00000 2.85226 R28 2.58245 -0.00001 0.00000 -0.00001 -0.00001 2.58244 R29 2.06131 0.00000 0.00000 0.00000 0.00000 2.06131 R30 2.07333 0.00000 0.00000 0.00001 0.00001 2.07334 R31 2.07378 0.00000 0.00000 -0.00001 -0.00001 2.07378 R32 2.71835 0.00000 0.00000 0.00000 0.00000 2.71836 R33 2.06113 0.00000 0.00000 0.00000 0.00000 2.06114 R34 2.56362 0.00000 0.00000 -0.00002 -0.00002 2.56360 R35 2.04709 0.00000 0.00000 0.00002 0.00002 2.04711 R36 2.76162 0.00000 0.00000 0.00002 0.00002 2.76165 R37 2.06247 0.00000 0.00000 0.00000 0.00000 2.06247 R38 2.57111 -0.00001 0.00000 -0.00004 -0.00004 2.57107 R39 2.86873 0.00000 0.00000 -0.00002 -0.00002 2.86870 R40 2.77767 0.00000 0.00000 0.00005 0.00005 2.77772 R41 2.05199 0.00000 0.00000 0.00000 0.00000 2.05199 R42 2.30484 -0.00001 0.00000 -0.00001 -0.00001 2.30482 R43 2.57335 0.00000 0.00000 -0.00003 -0.00003 2.57332 R44 1.84362 0.00000 0.00000 0.00000 0.00000 1.84362 R45 2.07365 0.00000 0.00000 -0.00001 -0.00001 2.07364 R46 2.06547 0.00000 0.00000 0.00000 0.00000 2.06547 R47 2.07530 0.00000 0.00000 0.00000 0.00000 2.07531 R48 2.06219 0.00000 0.00000 0.00000 0.00000 2.06219 R49 2.07785 0.00000 0.00000 0.00000 0.00000 2.07785 R50 2.07683 0.00000 0.00000 0.00000 0.00000 2.07683 A1 1.96899 0.00000 0.00000 0.00001 0.00001 1.96900 A2 1.89420 0.00000 0.00000 0.00000 0.00000 1.89420 A3 1.93769 0.00000 0.00000 -0.00001 -0.00001 1.93768 A4 1.90169 0.00000 0.00000 0.00000 0.00000 1.90169 A5 1.89921 0.00000 0.00000 0.00000 0.00000 1.89921 A6 1.85852 0.00000 0.00000 0.00000 0.00000 1.85852 A7 1.90617 0.00000 0.00000 0.00002 0.00002 1.90619 A8 1.92305 0.00000 0.00000 0.00000 0.00000 1.92305 A9 1.93189 0.00000 0.00000 -0.00001 -0.00001 1.93188 A10 1.91641 0.00000 0.00000 0.00000 0.00000 1.91641 A11 1.92597 0.00000 0.00000 0.00000 0.00000 1.92597 A12 1.86007 0.00000 0.00000 -0.00001 -0.00001 1.86006 A13 1.98630 0.00000 0.00000 0.00002 0.00002 1.98632 A14 1.91819 0.00000 0.00000 0.00002 0.00002 1.91820 A15 1.92813 0.00000 0.00000 -0.00001 -0.00001 1.92812 A16 1.89655 0.00000 0.00000 0.00000 0.00000 1.89656 A17 1.89552 0.00000 0.00000 -0.00001 -0.00001 1.89551 A18 1.83251 0.00000 0.00000 -0.00001 -0.00001 1.83251 A19 2.14266 0.00000 0.00000 0.00002 0.00002 2.14268 A20 1.96453 0.00000 0.00000 -0.00001 -0.00001 1.96452 A21 2.17538 0.00000 0.00000 -0.00001 -0.00001 2.17537 A22 2.13834 0.00000 0.00000 -0.00002 -0.00002 2.13833 A23 2.13786 0.00000 0.00000 0.00003 0.00003 2.13789 A24 2.00698 0.00000 0.00000 -0.00002 -0.00002 2.00696 A25 1.94054 0.00000 0.00000 -0.00001 -0.00001 1.94054 A26 1.86932 0.00000 0.00000 -0.00002 -0.00002 1.86930 A27 1.91984 0.00000 0.00000 0.00000 0.00000 1.91984 A28 1.93739 0.00000 0.00000 0.00001 0.00001 1.93740 A29 1.90643 0.00000 0.00000 0.00001 0.00001 1.90644 A30 1.88947 0.00000 0.00000 0.00000 0.00000 1.88948 A31 1.96626 0.00000 0.00000 0.00002 0.00002 1.96628 A32 1.94314 0.00000 0.00000 0.00001 0.00001 1.94315 A33 1.91182 0.00000 0.00000 -0.00001 -0.00001 1.91181 A34 1.89000 0.00000 0.00000 -0.00001 -0.00001 1.88999 A35 1.86766 0.00000 0.00000 -0.00001 -0.00001 1.86765 A36 1.88157 0.00000 0.00000 0.00000 0.00000 1.88157 A37 1.94867 0.00000 0.00000 0.00000 0.00000 1.94867 A38 1.93730 0.00000 0.00000 0.00001 0.00001 1.93731 A39 1.92970 0.00000 0.00000 0.00002 0.00002 1.92972 A40 1.87358 0.00000 0.00000 -0.00001 -0.00001 1.87357 A41 1.88645 0.00000 0.00000 -0.00001 -0.00001 1.88644 A42 1.88570 0.00000 0.00000 -0.00001 -0.00001 1.88569 A43 2.19742 0.00000 0.00000 0.00006 0.00006 2.19748 A44 2.02814 0.00000 0.00000 -0.00004 -0.00004 2.02809 A45 2.05596 0.00000 0.00000 -0.00002 -0.00002 2.05594 A46 2.20257 0.00000 0.00000 -0.00001 -0.00001 2.20256 A47 2.06605 0.00000 0.00000 0.00003 0.00003 2.06608 A48 2.01439 0.00000 0.00000 -0.00002 -0.00002 2.01437 A49 2.06676 0.00000 0.00000 0.00001 0.00001 2.06678 A50 2.06139 0.00000 0.00000 0.00000 0.00000 2.06139 A51 2.15503 -0.00001 0.00000 -0.00002 -0.00002 2.15501 A52 1.96852 0.00000 0.00000 0.00000 0.00000 1.96852 A53 1.93386 0.00000 0.00000 0.00002 0.00002 1.93389 A54 1.93182 0.00000 0.00000 0.00000 0.00000 1.93182 A55 1.88256 0.00000 0.00000 -0.00001 -0.00001 1.88255 A56 1.87847 0.00000 0.00000 -0.00001 -0.00001 1.87846 A57 1.86445 0.00000 0.00000 0.00000 0.00000 1.86445 A58 2.22946 0.00000 0.00000 0.00001 0.00001 2.22947 A59 2.04041 0.00000 0.00000 0.00001 0.00001 2.04042 A60 2.01332 0.00000 0.00000 -0.00003 -0.00003 2.01329 A61 2.14200 0.00000 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KEKULE DREAMT ON A BUS OF THINGS FREUD WOULD THINK KEEN. MOST OF THE TIME THEY WERE HERPETOLOGICAL BITING THEIR TAILS IN THE SHAPE OF BENZENE. Job cpu time: 0 days 2 hours 17 minutes 36.5 seconds. File lengths (MBytes): RWF= 862 Int= 0 D2E= 0 Chk= 13 Scr= 1 Normal termination of Gaussian 09 at Mon May 20 06:50:20 2019.