Entering Gaussian System, Link 0=/share/apps/gaussian/g09/g09 Initial command: /share/apps/gaussian/g09/l1.exe "/scratch/webmo-13362/246454/Gau-26975.inp" -scrdir="/scratch/webmo-13362/246454/" Entering Link 1 = /share/apps/gaussian/g09/l1.exe PID= 26976. 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 24-Mar-2018 ****************************************** %NProcShared=12 Will use up to 12 processors via shared memory. -------------------------------------------- #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; ------------------------ C20H16O3 exo D-A product ------------------------ 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 5 B5 4 A4 3 D3 0 C 6 B6 5 A5 4 D4 0 H 7 B7 6 A6 5 D5 0 H 6 B8 7 A7 2 D6 0 H 5 B9 6 A8 7 D7 0 H 4 B10 5 A9 6 D8 0 H 3 B11 4 A10 5 D9 0 C 1 B12 2 A11 3 D10 0 C 13 B13 1 A12 2 D11 0 C 14 B14 13 A13 1 D12 0 C 15 B15 14 A14 13 D13 0 C 1 B16 2 A15 3 D14 0 H 17 B17 1 A16 2 D15 0 C 17 B18 1 A17 2 D16 0 O 19 B19 17 A18 1 D17 0 C 16 B20 15 A19 14 D18 0 O 21 B21 16 A20 15 D19 0 O 19 B22 17 A21 1 D20 0 H 16 B23 15 A22 14 D21 0 H 15 B24 14 A23 13 D22 0 C 15 B25 14 A24 13 D23 0 C 26 B26 15 A25 14 D24 0 C 27 B27 26 A26 15 D25 0 C 28 B28 27 A27 26 D26 0 C 29 B29 28 A28 27 D27 0 C 26 B30 15 A29 14 D28 0 H 31 B31 26 A30 15 D29 0 H 30 B32 31 A31 26 D30 0 H 29 B33 30 A32 31 D31 0 H 28 B34 29 A33 30 D32 0 H 27 B35 26 A34 15 D33 0 H 14 B36 13 A35 1 D34 0 H 13 B37 1 A36 2 D35 0 H 1 B38 2 A37 3 D36 0 Variables: B1 1.5188 B2 1.34552 B3 1.34214 B4 1.34124 B5 1.34115 B6 1.34213 B7 1.10313 B8 1.10388 B9 1.10364 B10 1.104 B11 1.10338 B12 1.50385 B13 1.33907 B14 1.50614 B15 1.53658 B16 1.53899 B17 1.11562 B18 1.51751 B19 1.36633 B20 1.51596 B21 1.21141 B22 1.21165 B23 1.11827 B24 1.11536 B25 1.52092 B26 1.34555 B27 1.34162 B28 1.34114 B29 1.34101 B30 1.34575 B31 1.10347 B32 1.10416 B33 1.1038 B34 1.10418 B35 1.10253 B36 1.10417 B37 1.10383 B38 1.11599 A1 120.71987 A2 121.10839 A3 120.02684 A4 119.56258 A5 120.03333 A6 118.79907 A7 120.07973 A8 120.19222 A9 119.92792 A10 118.93365 A11 111.65513 A12 123.34802 A13 124.28833 A14 114.38767 A15 110.68063 A16 111.80352 A17 109.31648 A18 107.74293 A19 117.6266 A20 127.21569 A21 126.86297 A22 108.6409 A23 106.23455 A24 108.67312 A25 120.93303 A26 121.16352 A27 119.99447 A28 119.57521 A29 120.91198 A30 120.1383 A31 119.97737 A32 120.22894 A33 119.97277 A34 120.10109 A35 118.89162 A36 117.44911 A37 108.98294 D1 -179.51231 D2 0.06503 D3 0.13484 D4 -0.02896 D5 179.60325 D6 179.88014 D7 -179.8498 D8 -179.77177 D9 -179.85929 D10 -52.79435 D11 146.67166 D12 -3.69634 D13 5.87403 D14 74.17747 D15 -41.1707 D16 81.73051 D17 92.86531 D18 92.61846 D19 23.45279 D20 -85.76414 D21 -151.24962 D22 125.20103 D23 -117.77135 D24 53.18432 D25 179.17849 D26 -0.18194 D27 0.07745 D28 -127.96549 D29 0.57652 D30 179.84981 D31 179.72947 D32 179.79873 D33 -0.69508 D34 177.57311 D35 -37.84958 D36 -166.01814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5188 estimate D2E/DX2 ! ! R2 R(1,13) 1.5038 estimate D2E/DX2 ! ! R3 R(1,17) 1.539 estimate D2E/DX2 ! ! R4 R(1,39) 1.116 estimate D2E/DX2 ! ! R5 R(2,3) 1.3455 estimate D2E/DX2 ! ! R6 R(2,7) 1.3459 estimate D2E/DX2 ! ! R7 R(3,4) 1.3421 estimate D2E/DX2 ! ! R8 R(3,12) 1.1034 estimate D2E/DX2 ! ! R9 R(4,5) 1.3412 estimate D2E/DX2 ! ! R10 R(4,11) 1.104 estimate D2E/DX2 ! ! R11 R(5,6) 1.3411 estimate D2E/DX2 ! ! R12 R(5,10) 1.1036 estimate D2E/DX2 ! ! R13 R(6,7) 1.3421 estimate D2E/DX2 ! ! R14 R(6,9) 1.1039 estimate D2E/DX2 ! ! R15 R(7,8) 1.1031 estimate D2E/DX2 ! ! R16 R(13,14) 1.3391 estimate D2E/DX2 ! ! R17 R(13,38) 1.1038 estimate D2E/DX2 ! ! R18 R(14,15) 1.5061 estimate D2E/DX2 ! ! R19 R(14,37) 1.1042 estimate D2E/DX2 ! ! R20 R(15,16) 1.5366 estimate D2E/DX2 ! ! R21 R(15,25) 1.1154 estimate D2E/DX2 ! ! R22 R(15,26) 1.5209 estimate D2E/DX2 ! ! R23 R(16,17) 1.5311 estimate D2E/DX2 ! ! R24 R(16,21) 1.516 estimate D2E/DX2 ! ! R25 R(16,24) 1.1183 estimate D2E/DX2 ! ! R26 R(17,18) 1.1156 estimate D2E/DX2 ! ! R27 R(17,19) 1.5175 estimate D2E/DX2 ! ! R28 R(19,20) 1.3663 estimate D2E/DX2 ! ! R29 R(19,23) 1.2116 estimate D2E/DX2 ! ! R30 R(20,21) 1.3669 estimate D2E/DX2 ! ! R31 R(21,22) 1.2114 estimate D2E/DX2 ! ! R32 R(26,27) 1.3456 estimate D2E/DX2 ! ! R33 R(26,31) 1.3457 estimate D2E/DX2 ! ! R34 R(27,28) 1.3416 estimate D2E/DX2 ! ! R35 R(27,36) 1.1025 estimate D2E/DX2 ! ! R36 R(28,29) 1.3411 estimate D2E/DX2 ! ! R37 R(28,35) 1.1042 estimate D2E/DX2 ! ! R38 R(29,30) 1.341 estimate D2E/DX2 ! ! R39 R(29,34) 1.1038 estimate D2E/DX2 ! ! R40 R(30,31) 1.3423 estimate D2E/DX2 ! ! R41 R(30,33) 1.1042 estimate D2E/DX2 ! ! R42 R(31,32) 1.1035 estimate D2E/DX2 ! ! A1 A(2,1,13) 111.6551 estimate D2E/DX2 ! ! A2 A(2,1,17) 110.6806 estimate D2E/DX2 ! ! A3 A(2,1,39) 108.9829 estimate D2E/DX2 ! ! A4 A(13,1,17) 113.1185 estimate D2E/DX2 ! ! A5 A(13,1,39) 103.0925 estimate D2E/DX2 ! ! A6 A(17,1,39) 108.9562 estimate D2E/DX2 ! ! A7 A(1,2,3) 120.7199 estimate D2E/DX2 ! ! A8 A(1,2,7) 121.1028 estimate D2E/DX2 ! ! A9 A(3,2,7) 118.1717 estimate D2E/DX2 ! ! A10 A(2,3,4) 121.1084 estimate D2E/DX2 ! ! A11 A(2,3,12) 119.9579 estimate D2E/DX2 ! ! A12 A(4,3,12) 118.9336 estimate D2E/DX2 ! ! A13 A(3,4,5) 120.0268 estimate D2E/DX2 ! ! A14 A(3,4,11) 120.0452 estimate D2E/DX2 ! ! A15 A(5,4,11) 119.9279 estimate D2E/DX2 ! ! A16 A(4,5,6) 119.5626 estimate D2E/DX2 ! ! A17 A(4,5,10) 120.245 estimate D2E/DX2 ! ! A18 A(6,5,10) 120.1922 estimate D2E/DX2 ! ! A19 A(5,6,7) 120.0333 estimate D2E/DX2 ! ! A20 A(5,6,9) 119.8867 estimate D2E/DX2 ! ! A21 A(7,6,9) 120.0797 estimate D2E/DX2 ! ! A22 A(2,7,6) 121.0956 estimate D2E/DX2 ! ! A23 A(2,7,8) 120.1052 estimate D2E/DX2 ! ! A24 A(6,7,8) 118.7991 estimate D2E/DX2 ! ! A25 A(1,13,14) 123.348 estimate D2E/DX2 ! ! A26 A(1,13,38) 117.4491 estimate D2E/DX2 ! ! A27 A(14,13,38) 119.0516 estimate D2E/DX2 ! ! A28 A(13,14,15) 124.2883 estimate D2E/DX2 ! ! A29 A(13,14,37) 118.8916 estimate D2E/DX2 ! ! A30 A(15,14,37) 116.8087 estimate D2E/DX2 ! ! A31 A(14,15,16) 114.3877 estimate D2E/DX2 ! ! A32 A(14,15,25) 106.2346 estimate D2E/DX2 ! ! A33 A(14,15,26) 108.6731 estimate D2E/DX2 ! ! A34 A(16,15,25) 108.232 estimate D2E/DX2 ! ! A35 A(16,15,26) 110.2338 estimate D2E/DX2 ! ! A36 A(25,15,26) 108.8943 estimate D2E/DX2 ! ! A37 A(15,16,17) 115.9547 estimate D2E/DX2 ! ! A38 A(15,16,21) 117.6266 estimate D2E/DX2 ! ! A39 A(15,16,24) 108.6409 estimate D2E/DX2 ! ! A40 A(17,16,21) 100.4274 estimate D2E/DX2 ! ! A41 A(17,16,24) 110.4537 estimate D2E/DX2 ! ! A42 A(21,16,24) 102.7993 estimate D2E/DX2 ! ! A43 A(1,17,16) 113.9665 estimate D2E/DX2 ! ! A44 A(1,17,18) 111.8035 estimate D2E/DX2 ! ! A45 A(1,17,19) 109.3165 estimate D2E/DX2 ! ! A46 A(16,17,18) 109.7341 estimate D2E/DX2 ! ! A47 A(16,17,19) 100.8282 estimate D2E/DX2 ! ! A48 A(18,17,19) 110.6759 estimate D2E/DX2 ! ! A49 A(17,19,20) 107.7429 estimate D2E/DX2 ! ! A50 A(17,19,23) 126.863 estimate D2E/DX2 ! ! A51 A(20,19,23) 125.3788 estimate D2E/DX2 ! ! A52 A(19,20,21) 111.2816 estimate D2E/DX2 ! ! A53 A(16,21,20) 107.5738 estimate D2E/DX2 ! ! A54 A(16,21,22) 127.2157 estimate D2E/DX2 ! ! A55 A(20,21,22) 125.21 estimate D2E/DX2 ! ! A56 A(15,26,27) 120.933 estimate D2E/DX2 ! ! A57 A(15,26,31) 120.912 estimate D2E/DX2 ! ! A58 A(27,26,31) 118.1454 estimate D2E/DX2 ! ! A59 A(26,27,28) 121.1635 estimate D2E/DX2 ! ! A60 A(26,27,36) 120.1011 estimate D2E/DX2 ! ! A61 A(28,27,36) 118.7353 estimate D2E/DX2 ! ! A62 A(27,28,29) 119.9945 estimate D2E/DX2 ! ! A63 A(27,28,35) 120.0322 estimate D2E/DX2 ! ! A64 A(29,28,35) 119.9728 estimate D2E/DX2 ! ! A65 A(28,29,30) 119.5752 estimate D2E/DX2 ! ! A66 A(28,29,34) 120.1956 estimate D2E/DX2 ! ! A67 A(30,29,34) 120.2289 estimate D2E/DX2 ! ! A68 A(29,30,31) 120.0385 estimate D2E/DX2 ! ! A69 A(29,30,33) 119.9831 estimate D2E/DX2 ! ! A70 A(31,30,33) 119.9774 estimate D2E/DX2 ! ! A71 A(26,31,30) 121.0822 estimate D2E/DX2 ! ! A72 A(26,31,32) 120.1383 estimate D2E/DX2 ! ! A73 A(30,31,32) 118.7792 estimate D2E/DX2 ! ! D1 D(13,1,2,3) -52.7944 estimate D2E/DX2 ! ! D2 D(13,1,2,7) 128.0808 estimate D2E/DX2 ! ! D3 D(17,1,2,3) 74.1775 estimate D2E/DX2 ! ! D4 D(17,1,2,7) -104.9474 estimate D2E/DX2 ! ! D5 D(39,1,2,3) -166.0181 estimate D2E/DX2 ! ! D6 D(39,1,2,7) 14.857 estimate D2E/DX2 ! ! D7 D(2,1,13,14) 146.6717 estimate D2E/DX2 ! ! D8 D(2,1,13,38) -37.8496 estimate D2E/DX2 ! ! D9 D(17,1,13,14) 21.0339 estimate D2E/DX2 ! ! D10 D(17,1,13,38) -163.4874 estimate D2E/DX2 ! ! D11 D(39,1,13,14) -96.4775 estimate D2E/DX2 ! ! D12 D(39,1,13,38) 79.0012 estimate D2E/DX2 ! ! D13 D(2,1,17,16) -166.3274 estimate D2E/DX2 ! ! D14 D(2,1,17,18) -41.1707 estimate D2E/DX2 ! ! D15 D(2,1,17,19) 81.7305 estimate D2E/DX2 ! ! D16 D(13,1,17,16) -40.1682 estimate D2E/DX2 ! ! D17 D(13,1,17,18) 84.9884 estimate D2E/DX2 ! ! D18 D(13,1,17,19) -152.1104 estimate D2E/DX2 ! ! D19 D(39,1,17,16) 73.8522 estimate D2E/DX2 ! ! D20 D(39,1,17,18) -160.9911 estimate D2E/DX2 ! ! D21 D(39,1,17,19) -38.0899 estimate D2E/DX2 ! ! D22 D(1,2,3,4) -179.5123 estimate D2E/DX2 ! ! D23 D(1,2,3,12) 0.4112 estimate D2E/DX2 ! ! D24 D(7,2,3,4) -0.3623 estimate D2E/DX2 ! ! D25 D(7,2,3,12) 179.5612 estimate D2E/DX2 ! ! D26 D(1,2,7,6) 179.6163 estimate D2E/DX2 ! ! D27 D(1,2,7,8) -0.2654 estimate D2E/DX2 ! ! D28 D(3,2,7,6) 0.4697 estimate D2E/DX2 ! ! D29 D(3,2,7,8) -179.412 estimate D2E/DX2 ! ! D30 D(2,3,4,5) 0.065 estimate D2E/DX2 ! ! D31 D(2,3,4,11) 179.9715 estimate D2E/DX2 ! ! D32 D(12,3,4,5) -179.8593 estimate D2E/DX2 ! ! D33 D(12,3,4,11) 0.0472 estimate D2E/DX2 ! ! D34 D(3,4,5,6) 0.1348 estimate D2E/DX2 ! ! D35 D(3,4,5,10) 179.9556 estimate D2E/DX2 ! ! D36 D(11,4,5,6) -179.7718 estimate D2E/DX2 ! ! D37 D(11,4,5,10) 0.049 estimate D2E/DX2 ! ! D38 D(4,5,6,7) -0.029 estimate D2E/DX2 ! ! D39 D(4,5,6,9) 179.8112 estimate D2E/DX2 ! ! D40 D(10,5,6,7) -179.8498 estimate D2E/DX2 ! ! D41 D(10,5,6,9) -0.0096 estimate D2E/DX2 ! ! D42 D(5,6,7,2) -0.28 estimate D2E/DX2 ! ! D43 D(5,6,7,8) 179.6032 estimate D2E/DX2 ! ! D44 D(9,6,7,2) 179.8801 estimate D2E/DX2 ! ! D45 D(9,6,7,8) -0.2366 estimate D2E/DX2 ! ! D46 D(1,13,14,15) -3.6963 estimate D2E/DX2 ! ! D47 D(1,13,14,37) 177.5731 estimate D2E/DX2 ! ! D48 D(38,13,14,15) -179.1065 estimate D2E/DX2 ! ! D49 D(38,13,14,37) 2.163 estimate D2E/DX2 ! ! D50 D(13,14,15,16) 5.874 estimate D2E/DX2 ! ! D51 D(13,14,15,25) 125.201 estimate D2E/DX2 ! ! D52 D(13,14,15,26) -117.7714 estimate D2E/DX2 ! ! D53 D(37,14,15,16) -175.3713 estimate D2E/DX2 ! ! D54 D(37,14,15,25) -56.0443 estimate D2E/DX2 ! ! D55 D(37,14,15,26) 60.9834 estimate D2E/DX2 ! ! D56 D(14,15,16,17) -26.1945 estimate D2E/DX2 ! ! D57 D(14,15,16,21) 92.6185 estimate D2E/DX2 ! ! D58 D(14,15,16,24) -151.2496 estimate D2E/DX2 ! ! D59 D(25,15,16,17) -144.3926 estimate D2E/DX2 ! ! D60 D(25,15,16,21) -25.5797 estimate D2E/DX2 ! ! D61 D(25,15,16,24) 90.5522 estimate D2E/DX2 ! ! D62 D(26,15,16,17) 96.6093 estimate D2E/DX2 ! ! D63 D(26,15,16,21) -144.5778 estimate D2E/DX2 ! ! D64 D(26,15,16,24) -28.4459 estimate D2E/DX2 ! ! D65 D(14,15,26,27) 53.1843 estimate D2E/DX2 ! ! D66 D(14,15,26,31) -127.9655 estimate D2E/DX2 ! ! D67 D(16,15,26,27) -72.908 estimate D2E/DX2 ! ! D68 D(16,15,26,31) 105.9422 estimate D2E/DX2 ! ! D69 D(25,15,26,27) 168.4986 estimate D2E/DX2 ! ! D70 D(25,15,26,31) -12.6512 estimate D2E/DX2 ! ! D71 D(15,16,17,1) 43.9905 estimate D2E/DX2 ! ! D72 D(15,16,17,18) -82.2583 estimate D2E/DX2 ! ! D73 D(15,16,17,19) 160.9643 estimate D2E/DX2 ! ! D74 D(21,16,17,1) -83.8859 estimate D2E/DX2 ! ! D75 D(21,16,17,18) 149.8653 estimate D2E/DX2 ! ! D76 D(21,16,17,19) 33.0879 estimate D2E/DX2 ! ! D77 D(24,16,17,1) 168.1122 estimate D2E/DX2 ! ! D78 D(24,16,17,18) 41.8634 estimate D2E/DX2 ! ! D79 D(24,16,17,19) -74.914 estimate D2E/DX2 ! ! D80 D(15,16,21,20) -156.8003 estimate D2E/DX2 ! ! D81 D(15,16,21,22) 23.4528 estimate D2E/DX2 ! ! D82 D(17,16,21,20) -30.0312 estimate D2E/DX2 ! ! D83 D(17,16,21,22) 150.2219 estimate D2E/DX2 ! ! D84 D(24,16,21,20) 83.9339 estimate D2E/DX2 ! ! D85 D(24,16,21,22) -95.813 estimate D2E/DX2 ! ! D86 D(1,17,19,20) 92.8653 estimate D2E/DX2 ! ! D87 D(1,17,19,23) -85.7641 estimate D2E/DX2 ! ! D88 D(16,17,19,20) -27.4846 estimate D2E/DX2 ! ! D89 D(16,17,19,23) 153.8859 estimate D2E/DX2 ! ! D90 D(18,17,19,20) -143.5646 estimate D2E/DX2 ! ! D91 D(18,17,19,23) 37.806 estimate D2E/DX2 ! ! D92 D(17,19,20,21) 9.2452 estimate D2E/DX2 ! ! D93 D(23,19,20,21) -172.0997 estimate D2E/DX2 ! ! D94 D(19,20,21,16) 13.7488 estimate D2E/DX2 ! ! D95 D(19,20,21,22) -166.4979 estimate D2E/DX2 ! ! D96 D(15,26,27,28) 179.1785 estimate D2E/DX2 ! ! D97 D(15,26,27,36) -0.6951 estimate D2E/DX2 ! ! D98 D(31,26,27,28) 0.2973 estimate D2E/DX2 ! ! D99 D(31,26,27,36) -179.5763 estimate D2E/DX2 ! ! D100 D(15,26,31,30) -179.1983 estimate D2E/DX2 ! ! D101 D(15,26,31,32) 0.5765 estimate D2E/DX2 ! ! D102 D(27,26,31,30) -0.3168 estimate D2E/DX2 ! ! D103 D(27,26,31,32) 179.458 estimate D2E/DX2 ! ! D104 D(26,27,28,29) -0.1819 estimate D2E/DX2 ! ! D105 D(26,27,28,35) -179.9031 estimate D2E/DX2 ! ! D106 D(36,27,28,29) 179.6933 estimate D2E/DX2 ! ! D107 D(36,27,28,35) -0.0278 estimate D2E/DX2 ! ! D108 D(27,28,29,30) 0.0775 estimate D2E/DX2 ! ! D109 D(27,28,29,34) -179.7491 estimate D2E/DX2 ! ! D110 D(35,28,29,30) 179.7987 estimate D2E/DX2 ! ! D111 D(35,28,29,34) -0.0278 estimate D2E/DX2 ! ! D112 D(28,29,30,31) -0.097 estimate D2E/DX2 ! ! D113 D(28,29,30,33) -179.7254 estimate D2E/DX2 ! ! D114 D(34,29,30,31) 179.7295 estimate D2E/DX2 ! ! D115 D(34,29,30,33) 0.1011 estimate D2E/DX2 ! ! D116 D(29,30,31,26) 0.2214 estimate D2E/DX2 ! ! D117 D(29,30,31,32) -179.5564 estimate D2E/DX2 ! ! D118 D(33,30,31,26) 179.8498 estimate D2E/DX2 ! ! D119 D(33,30,31,32) 0.072 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 234 maximum allowed number of steps= 234. 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 1.518800 3 6 0 1.156710 0.000000 2.206147 4 6 0 1.165833 -0.009781 3.548220 5 6 0 0.009207 -0.021097 4.227196 6 6 0 -1.151981 -0.025294 3.556146 7 6 0 -1.152254 -0.017601 2.214042 8 1 0 -2.118957 -0.027946 1.682750 9 1 0 -2.107043 -0.037753 4.109548 10 1 0 0.012511 -0.029902 5.330791 11 1 0 2.125219 -0.010082 4.094479 12 1 0 2.118715 0.006861 1.665818 13 6 0 0.845164 1.113235 -0.554949 14 6 0 1.539821 1.011824 -1.695250 15 6 0 1.631685 -0.242342 -2.524148 16 6 0 0.738500 -1.393000 -2.034980 17 6 0 0.392579 -1.385265 -0.543506 18 1 0 1.229405 -1.837253 0.039624 19 6 0 -0.823039 -2.293495 -0.528078 20 8 0 -1.424444 -2.205049 -1.751745 21 6 0 -0.647493 -1.512006 -2.637480 22 8 0 -1.020395 -1.084101 -3.707699 23 8 0 -1.218863 -2.962407 0.401422 24 1 0 1.216722 -2.362785 -2.320195 25 1 0 1.305750 0.039283 -3.552971 26 6 0 3.084857 -0.688572 -2.572733 27 6 0 3.792969 -0.863120 -1.441974 28 6 0 5.070132 -1.272307 -1.478792 29 6 0 5.661597 -1.518457 -2.657028 30 6 0 4.968926 -1.351276 -3.793059 31 6 0 3.691363 -0.941935 -3.747040 32 1 0 3.138675 -0.818322 -4.694088 33 1 0 5.447826 -1.556339 -4.766600 34 1 0 6.710928 -1.859221 -2.690999 35 1 0 5.633302 -1.410996 -0.539203 36 1 0 3.325747 -0.671705 -0.461858 37 1 0 2.104389 1.889551 -2.055858 38 1 0 0.824998 2.080670 -0.023821 39 1 0 -1.024028 0.254974 -0.363015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.518800 0.000000 3 C 2.490996 1.345520 0.000000 4 C 3.734853 2.340472 1.342140 0.000000 5 C 4.227258 2.708494 2.324188 1.341238 0.000000 6 C 3.738165 2.340615 2.674546 2.317879 1.341150 7 C 2.495993 1.345868 2.309045 2.674625 2.324175 8 H 2.705995 2.125474 3.317336 3.777585 3.317127 9 H 4.618381 3.339616 3.778419 3.320781 2.119583 10 H 5.330890 3.812130 3.327686 2.123233 1.103636 11 H 4.613178 3.339278 2.122242 1.104002 2.120198 12 H 2.695172 2.123821 1.103384 2.109905 3.318352 13 C 1.503849 2.500805 2.993326 4.266144 4.985423 14 C 2.503738 3.704720 4.048636 5.355139 6.203633 15 C 3.015369 4.366527 4.760255 6.094650 6.947088 16 C 2.574291 3.887825 4.483582 5.767845 6.452041 17 C 1.538986 2.515190 3.172294 4.385442 4.976698 18 H 2.210997 2.659868 2.841585 3.956506 4.724729 19 C 2.493266 3.182329 4.081116 5.078107 5.335640 20 O 3.155929 4.193774 5.214355 6.294312 6.524778 21 C 3.108329 4.469907 5.385353 6.618740 7.055341 22 O 3.995436 5.434406 6.394422 7.653895 8.071716 23 O 3.228408 3.392641 4.204312 4.930224 4.979559 24 H 3.527955 4.669159 5.106282 6.322777 7.057614 25 H 3.785516 5.237307 5.761180 7.102739 7.887690 26 C 4.075467 5.170214 5.198997 6.450541 7.492942 27 C 4.148600 4.888535 4.582971 5.703689 6.867703 28 C 5.432479 6.025825 5.523804 6.489097 7.728958 29 C 6.435774 7.197009 6.800749 7.809808 9.032394 30 C 6.395582 7.398109 7.235289 8.376008 9.523270 31 C 5.343567 6.499420 6.538511 7.776119 8.831457 32 H 5.705734 7.008631 7.225723 8.513606 9.487805 33 H 7.404152 8.462106 8.333970 9.479638 10.621859 34 H 7.465570 8.137300 7.634662 8.549641 9.805773 35 H 5.832301 6.161199 5.437622 6.215201 7.502055 36 H 3.424192 3.928713 3.503449 4.602619 5.780134 37 H 3.496485 4.558183 4.757434 5.991164 6.893267 38 H 2.238387 2.718361 3.067894 4.152786 4.811869 39 H 1.115986 2.157515 3.379530 4.490361 4.713155 6 7 8 9 10 6 C 0.000000 7 C 1.342126 0.000000 8 H 2.108237 1.103128 0.000000 9 H 1.103881 2.122492 2.426847 0.000000 10 H 2.122599 3.327304 4.225087 2.446223 0.000000 11 H 3.321155 3.778614 4.881576 4.232379 2.447937 12 H 3.777807 3.316683 4.237849 4.881684 4.227231 13 C 4.710195 3.596635 3.885306 5.638957 6.053265 14 C 5.991541 4.856907 5.087107 6.935193 7.265199 15 C 6.690732 5.500116 5.640148 7.617472 8.022901 16 C 6.058485 4.849832 4.883641 6.905725 7.525935 17 C 4.587193 3.443993 3.620268 5.451129 6.040599 18 H 4.617372 3.702908 4.145477 5.561867 5.722220 19 C 4.683356 3.578729 3.420508 5.314566 6.336272 20 O 5.744499 4.537233 4.125273 6.286323 7.547080 21 C 6.389509 5.101499 4.799169 7.058760 8.131764 22 O 7.341786 6.018457 5.601717 7.961469 9.158195 23 O 4.310846 3.458600 3.326113 4.805483 5.866392 24 H 6.753221 5.627720 5.709798 7.602288 8.088885 25 H 7.522244 6.269247 6.256669 8.388521 8.977666 26 C 7.480234 6.427794 6.754646 8.487183 8.505226 27 C 7.080656 6.207784 6.738864 8.143143 7.801056 28 C 8.100638 7.343664 7.951527 9.179625 8.572837 29 C 9.341195 8.509316 9.032847 10.408209 9.896122 30 C 9.655804 8.679447 9.053937 10.688586 10.466935 31 C 8.811057 7.736247 8.004861 9.806377 9.837315 32 H 9.333005 8.171627 8.302497 10.277687 10.530561 33 H 10.731712 9.729241 10.059140 11.754495 11.568490 34 H 10.208597 9.448842 10.022480 11.283696 10.609634 35 H 8.045628 7.454239 8.182140 9.132887 8.243637 36 H 6.050806 5.257450 5.887152 7.128454 6.704046 37 H 6.764995 5.698684 5.957401 7.711218 7.913460 38 H 4.599967 3.649698 4.003188 5.492660 5.812618 39 H 3.931253 2.594603 2.337535 4.611121 5.794394 11 12 13 14 15 11 H 0.000000 12 H 2.428729 0.000000 13 C 4.951521 2.788871 0.000000 14 C 5.908294 3.555537 1.339073 0.000000 15 C 6.641065 4.225532 2.516734 1.506135 0.000000 16 C 6.434728 4.190527 2.912573 2.557480 1.536580 17 C 5.138490 3.130284 2.539186 2.896327 2.600885 18 H 4.536837 2.614601 3.034228 3.350132 3.046064 19 C 5.939212 4.331136 3.793340 4.227354 3.770569 20 O 7.183058 5.396875 4.194574 4.374737 3.713321 21 C 7.433907 5.336407 3.668358 3.470137 2.611425 22 O 8.480706 6.318140 4.271818 3.872668 3.023719 23 O 5.791181 4.642702 4.667516 5.272654 4.907478 24 H 6.892650 4.724099 3.916230 3.447163 2.170270 25 H 7.691389 5.281830 3.217709 2.109918 1.115357 26 C 6.770005 4.402542 3.512006 2.459362 1.520918 27 C 5.844774 3.635707 3.658189 2.942149 2.495519 28 C 6.428614 4.498411 4.939094 4.210369 3.738518 29 C 7.769428 5.793583 5.877292 4.931164 4.229222 30 C 8.491097 6.306154 5.793495 4.663026 3.738589 31 C 8.050501 5.715983 4.744893 3.557548 2.495429 32 H 8.883651 6.493817 5.111123 3.859897 2.703962 33 H 9.589022 7.409627 6.785950 5.594744 4.617154 34 H 8.395877 6.599434 6.914144 5.997897 5.332996 35 H 5.978313 4.384605 5.412786 4.895211 4.617218 36 H 4.758069 2.538579 3.057444 2.746827 2.703191 37 H 6.437055 4.170803 2.107378 1.104165 2.233318 38 H 4.798147 2.971408 1.103827 2.108809 3.506959 39 H 5.464180 3.748941 2.065751 2.986802 3.459860 16 17 18 19 20 16 C 0.000000 17 C 1.531084 0.000000 18 H 2.177690 1.115622 0.000000 19 C 2.349479 1.517513 2.177836 0.000000 20 O 2.327654 2.330978 3.222917 1.366335 0.000000 21 C 1.515963 2.341482 3.285638 2.256351 1.366927 22 O 2.446859 3.478406 4.435230 3.407575 2.290313 23 O 3.497194 2.444792 2.718618 1.211648 2.291720 24 H 1.118269 2.188922 2.417662 2.716083 2.706247 25 H 2.162753 3.452549 4.053882 4.373050 3.966787 26 C 2.508144 3.442602 3.403907 4.693404 4.827786 27 C 3.156297 3.555634 3.117039 4.918201 5.396122 28 C 4.368861 4.771480 4.168445 6.056083 6.566889 29 C 4.963826 5.678668 5.197874 6.869033 7.176554 30 C 4.581384 5.612816 5.376770 6.715261 6.765432 31 C 3.442964 4.619647 4.604525 5.706860 5.634549 32 H 3.627940 5.008972 5.204956 5.935229 5.603789 33 H 5.446666 6.589333 6.401076 7.604749 7.532481 34 H 6.026410 6.690134 6.124041 7.850317 8.196711 35 H 5.118277 5.240788 4.462179 6.516384 7.205037 36 H 3.112688 3.019819 2.450436 4.454998 5.155508 37 H 3.555450 3.992734 4.364139 5.329335 5.413954 38 H 4.014801 3.531255 3.939250 4.701448 5.139367 39 H 2.935607 2.174796 3.101209 2.561706 2.853176 21 22 23 24 25 21 C 0.000000 22 O 1.211415 0.000000 23 O 3.415414 4.522421 0.000000 24 H 2.073594 2.926583 3.701191 0.000000 25 H 2.657024 2.587834 5.569653 2.701406 0.000000 26 C 3.822652 4.277579 5.704203 2.521249 2.157744 27 C 4.644135 5.324548 5.737907 3.107622 3.384804 28 C 5.838771 6.488295 6.778134 4.092172 4.493669 29 C 6.309124 6.778023 7.666801 4.536878 4.711971 30 C 5.736319 5.995885 7.647101 4.155901 3.925577 31 C 4.514617 4.714066 6.738127 3.190384 2.586813 32 H 4.364161 4.282694 7.039138 3.422665 2.323198 33 H 6.456626 6.571314 8.551621 4.953534 4.601706 34 H 7.366802 7.836316 8.582638 5.529681 5.793381 35 H 6.622790 7.376849 7.088287 4.856337 5.469352 36 H 4.607176 5.440083 5.161981 3.280420 3.760435 37 H 4.413811 4.619032 6.373674 4.352032 2.510511 38 H 4.680466 5.195403 5.458097 5.017078 4.105275 39 H 2.904684 3.602783 3.312683 3.962849 3.956034 26 27 28 29 30 26 C 0.000000 27 C 1.345551 0.000000 28 C 2.340678 1.341617 0.000000 29 C 2.708396 2.323272 1.341142 0.000000 30 C 2.340532 2.673719 2.317825 1.341011 0.000000 31 C 1.345748 2.308650 2.674902 2.324291 1.342328 32 H 2.126001 3.317583 3.778196 3.317370 2.108485 33 H 3.339115 3.777862 3.321597 2.120714 1.104163 34 H 3.812191 3.326674 2.122763 1.103797 2.122997 35 H 3.339418 2.121789 1.104183 2.120738 3.321527 36 H 2.124643 1.102526 2.106599 3.315412 3.776077 37 H 2.806278 3.287150 4.373327 4.962827 4.661159 38 H 4.390059 4.414285 5.601836 6.578768 6.569440 39 H 4.759839 5.061397 6.380935 7.287327 7.089480 31 32 33 34 35 31 C 0.000000 32 H 1.103470 0.000000 33 H 2.121829 2.425305 0.000000 34 H 3.327823 4.225734 2.448527 0.000000 35 H 3.779069 4.882366 4.233959 2.447939 0.000000 36 H 3.316492 4.238899 4.880225 4.223590 2.424324 37 H 3.660040 3.919513 5.513696 5.973014 5.064295 38 H 5.586998 5.963946 7.555946 7.568405 5.964658 39 H 5.926138 6.102315 8.034756 8.349782 6.864877 36 37 38 39 36 H 0.000000 37 H 3.254625 0.000000 38 H 3.744488 2.408847 0.000000 39 H 4.448487 3.914658 2.620517 0.000000 Stoichiometry C20H16O3 Framework group C1[X(C20H16O3)] Deg. of freedom 111 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 -1.250366 0.325249 0.769379 2 6 0 -2.443058 -0.546389 0.416553 3 6 0 -2.275751 -1.841079 0.090652 4 6 0 -3.323124 -2.615901 -0.231839 5 6 0 -4.562220 -2.102525 -0.234240 6 6 0 -4.744649 -0.812634 0.084481 7 6 0 -3.691637 -0.044149 0.403699 8 1 0 -3.864327 1.015742 0.656090 9 1 0 -5.761810 -0.383769 0.081185 10 1 0 -5.425973 -2.736205 -0.499556 11 1 0 -3.165614 -3.675975 -0.496896 12 1 0 -1.264062 -2.281424 0.084528 13 6 0 -0.407398 -0.297736 1.847738 14 6 0 0.922662 -0.158096 1.915255 15 6 0 1.753050 0.565742 0.888144 16 6 0 0.936065 1.273388 -0.204032 17 6 0 -0.447383 0.684677 -0.493359 18 1 0 -0.349335 -0.186059 -1.183879 19 6 0 -1.113279 1.853356 -1.195939 20 8 0 -0.528673 3.001127 -0.740167 21 6 0 0.573674 2.728155 0.020627 22 8 0 1.144083 3.523515 0.734463 23 8 0 -2.019392 1.798445 -1.998457 24 1 0 1.547715 1.312045 -1.139401 25 1 0 2.334043 1.338072 1.444898 26 6 0 2.723367 -0.423598 0.261342 27 6 0 2.285413 -1.579152 -0.271010 28 6 0 3.135257 -2.447705 -0.839618 29 6 0 4.446260 -2.169097 -0.887692 30 6 0 4.898517 -1.020657 -0.363422 31 6 0 4.041187 -0.157113 0.203254 32 1 0 4.434892 0.785029 0.621595 33 1 0 5.975927 -0.782391 -0.403348 34 1 0 5.147873 -2.879409 -1.358400 35 1 0 2.755300 -3.389881 -1.272235 36 1 0 1.211319 -1.826802 -0.247418 37 1 0 1.464650 -0.614216 2.762240 38 1 0 -0.931932 -0.833409 2.657893 39 1 0 -1.616329 1.265562 1.246145 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4103165 0.1956820 0.1530984 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1855.9848727387 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 2.95D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 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) = -997.391743244 A.U. after 16 cycles NFock= 16 Conv=0.43D-08 -V/T= 2.0078 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.23473 -19.16670 -19.16363 -10.34304 -10.34110 Alpha occ. eigenvalues -- -10.23085 -10.22996 -10.22443 -10.21757 -10.20175 Alpha occ. eigenvalues -- -10.20080 -10.19390 -10.19152 -10.18737 -10.18678 Alpha occ. eigenvalues -- -10.18588 -10.18570 -10.18526 -10.18437 -10.18356 Alpha occ. eigenvalues -- -10.18266 -10.18206 -10.18142 -1.15896 -1.06934 Alpha occ. eigenvalues -- -1.03992 -0.89883 -0.89089 -0.86865 -0.81107 Alpha occ. eigenvalues -- -0.79546 -0.76536 -0.76287 -0.76035 -0.73813 Alpha occ. eigenvalues -- -0.70048 -0.66675 -0.64376 -0.61909 -0.61673 Alpha occ. eigenvalues -- -0.60263 -0.59873 -0.57630 -0.54633 -0.53568 Alpha occ. eigenvalues -- -0.51636 -0.50648 -0.49470 -0.49392 -0.48323 Alpha occ. eigenvalues -- -0.47191 -0.46323 -0.45295 -0.45157 -0.44606 Alpha occ. eigenvalues -- -0.44035 -0.43456 -0.42688 -0.42366 -0.42174 Alpha occ. eigenvalues -- -0.41556 -0.40554 -0.39756 -0.38860 -0.38160 Alpha occ. eigenvalues -- -0.37656 -0.37189 -0.35284 -0.34735 -0.34463 Alpha occ. eigenvalues -- -0.34007 -0.33600 -0.33150 -0.29634 -0.28551 Alpha occ. eigenvalues -- -0.27252 -0.26605 -0.26205 -0.25832 -0.24903 Alpha virt. eigenvalues -- -0.03835 -0.01043 -0.00407 0.00038 0.00467 Alpha virt. eigenvalues -- 0.00675 0.02060 0.06392 0.08057 0.08759 Alpha virt. eigenvalues -- 0.09006 0.11163 0.11364 0.12342 0.14242 Alpha virt. eigenvalues -- 0.14408 0.15462 0.15570 0.16757 0.16846 Alpha virt. eigenvalues -- 0.17496 0.17986 0.18327 0.19232 0.19345 Alpha virt. eigenvalues -- 0.19572 0.21310 0.21824 0.23176 0.23750 Alpha virt. eigenvalues -- 0.24921 0.26025 0.27724 0.28325 0.31668 Alpha virt. eigenvalues -- 0.31909 0.32339 0.32856 0.33484 0.34246 Alpha virt. eigenvalues -- 0.35396 0.35710 0.36122 0.36637 0.37740 Alpha virt. eigenvalues -- 0.39602 0.43423 0.45484 0.47569 0.48371 Alpha virt. eigenvalues -- 0.49217 0.50287 0.51861 0.52266 0.52752 Alpha virt. eigenvalues -- 0.53853 0.54580 0.55861 0.56336 0.56775 Alpha virt. eigenvalues -- 0.57531 0.58286 0.58833 0.59070 0.59492 Alpha virt. eigenvalues -- 0.59940 0.60419 0.60802 0.60816 0.60931 Alpha virt. eigenvalues -- 0.61694 0.62015 0.62250 0.62279 0.62517 Alpha virt. eigenvalues -- 0.62629 0.63112 0.64055 0.64298 0.65348 Alpha virt. eigenvalues -- 0.65512 0.65940 0.67827 0.68442 0.68962 Alpha virt. eigenvalues -- 0.70448 0.71793 0.73556 0.76116 0.77393 Alpha virt. eigenvalues -- 0.77717 0.78549 0.80304 0.80402 0.81379 Alpha virt. eigenvalues -- 0.81993 0.82074 0.82489 0.82662 0.83123 Alpha virt. eigenvalues -- 0.84291 0.84591 0.85079 0.85621 0.85901 Alpha virt. eigenvalues -- 0.86559 0.87400 0.88550 0.88974 0.90210 Alpha virt. eigenvalues -- 0.90763 0.92377 0.92461 0.94538 0.96294 Alpha virt. eigenvalues -- 0.97374 0.97773 0.98278 0.99367 1.00596 Alpha virt. eigenvalues -- 1.01195 1.02280 1.04168 1.05044 1.05636 Alpha virt. eigenvalues -- 1.07478 1.08350 1.08532 1.10823 1.12801 Alpha virt. eigenvalues -- 1.12958 1.13762 1.14345 1.15465 1.16103 Alpha virt. eigenvalues -- 1.17570 1.19670 1.21337 1.22196 1.22804 Alpha virt. eigenvalues -- 1.23418 1.24897 1.28132 1.29181 1.31138 Alpha virt. eigenvalues -- 1.31977 1.35034 1.37521 1.38357 1.41473 Alpha virt. eigenvalues -- 1.41609 1.42561 1.43000 1.43989 1.44733 Alpha virt. eigenvalues -- 1.46471 1.46962 1.47973 1.50011 1.50434 Alpha virt. eigenvalues -- 1.51082 1.51327 1.51800 1.52055 1.52759 Alpha virt. eigenvalues -- 1.55605 1.57262 1.58571 1.64864 1.65952 Alpha virt. eigenvalues -- 1.66456 1.69438 1.70072 1.70761 1.71222 Alpha virt. eigenvalues -- 1.74812 1.75326 1.76932 1.77916 1.79059 Alpha virt. eigenvalues -- 1.79735 1.81791 1.81949 1.84070 1.84823 Alpha virt. eigenvalues -- 1.85944 1.86241 1.88357 1.89970 1.90427 Alpha virt. eigenvalues -- 1.90974 1.91707 1.92835 1.93526 1.94813 Alpha virt. eigenvalues -- 1.96193 1.97171 1.98049 1.98916 1.99482 Alpha virt. eigenvalues -- 2.00751 2.02579 2.04134 2.05831 2.06617 Alpha virt. eigenvalues -- 2.09864 2.12539 2.13355 2.14220 2.15824 Alpha virt. eigenvalues -- 2.16804 2.16952 2.18080 2.18523 2.19695 Alpha virt. eigenvalues -- 2.21160 2.21769 2.23397 2.23887 2.24745 Alpha virt. eigenvalues -- 2.26914 2.28072 2.29867 2.30624 2.34286 Alpha virt. eigenvalues -- 2.35693 2.35867 2.36182 2.37431 2.38769 Alpha virt. eigenvalues -- 2.40324 2.41812 2.42837 2.43262 2.47449 Alpha virt. eigenvalues -- 2.49470 2.51532 2.53621 2.56624 2.58020 Alpha virt. eigenvalues -- 2.59918 2.61519 2.61844 2.64040 2.64442 Alpha virt. eigenvalues -- 2.66889 2.68139 2.72322 2.73605 2.73739 Alpha virt. eigenvalues -- 2.75663 2.76758 2.79426 2.79528 2.80522 Alpha virt. eigenvalues -- 2.83091 2.83228 2.84219 2.84588 2.85123 Alpha virt. eigenvalues -- 2.86469 2.86836 2.92870 2.94785 2.96061 Alpha virt. eigenvalues -- 2.97453 2.99468 3.08168 3.12949 3.15097 Alpha virt. eigenvalues -- 3.16407 3.20228 3.55871 3.56236 4.04274 Alpha virt. eigenvalues -- 4.09136 4.12450 4.12806 4.12887 4.13258 Alpha virt. eigenvalues -- 4.17463 4.19210 4.20088 4.24803 4.34197 Alpha virt. eigenvalues -- 4.34527 4.35998 4.39851 4.40624 4.44308 Alpha virt. eigenvalues -- 4.48580 4.59971 4.62023 4.68766 4.75960 Alpha virt. eigenvalues -- 4.79964 4.85366 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.193110 0.332683 -0.072180 0.008000 0.000653 0.008479 2 C 0.332683 4.606991 0.566427 -0.013085 -0.042066 -0.013016 3 C -0.072180 0.566427 4.993633 0.541920 -0.039858 -0.058909 4 C 0.008000 -0.013085 0.541920 4.828198 0.574828 -0.025192 5 C 0.000653 -0.042066 -0.039858 0.574828 4.812219 0.576900 6 C 0.008479 -0.013016 -0.058909 -0.025192 0.576900 4.835415 7 C -0.046912 0.555633 -0.056510 -0.060081 -0.038864 0.527101 8 H -0.012639 -0.048189 0.007552 0.000656 0.005776 -0.045681 9 H -0.000219 0.004025 0.001279 0.005453 -0.044940 0.353688 10 H 0.000013 0.001225 0.005610 -0.044909 0.355770 -0.044168 11 H -0.000251 0.003731 -0.040151 0.353218 -0.043581 0.005244 12 H -0.013397 -0.046657 0.343149 -0.044823 0.005426 0.000674 13 C 0.357158 -0.037681 -0.006987 0.000289 0.000002 -0.000259 14 C -0.031215 0.001052 0.001401 0.000014 -0.000001 0.000005 15 C -0.026385 0.000242 -0.000063 0.000000 0.000000 0.000000 16 C -0.036575 0.004259 0.000441 0.000003 0.000000 0.000004 17 C 0.315711 -0.037644 -0.009759 0.000025 0.000033 -0.000306 18 H -0.033105 -0.005220 0.004406 -0.000144 -0.000008 -0.000032 19 C -0.023005 -0.003808 -0.000415 -0.000023 0.000001 -0.000094 20 O -0.003152 0.000275 -0.000012 0.000000 0.000000 -0.000001 21 C 0.000072 -0.000087 -0.000002 0.000000 0.000000 0.000000 22 O 0.000159 -0.000001 0.000000 0.000000 0.000000 0.000000 23 O -0.001534 0.001454 -0.000026 -0.000006 0.000005 -0.000085 24 H 0.003803 -0.000047 -0.000014 0.000000 0.000000 0.000000 25 H 0.000486 -0.000009 0.000001 0.000000 0.000000 0.000000 26 C 0.000486 0.000035 0.000008 0.000000 0.000000 0.000000 27 C 0.000016 0.000026 -0.000419 0.000001 0.000000 0.000000 28 C 0.000002 -0.000002 -0.000001 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C -0.000030 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 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 -0.001033 -0.000173 0.000307 0.000018 0.000000 0.000000 37 H 0.005152 -0.000071 -0.000030 0.000000 0.000000 0.000000 38 H -0.055312 0.000097 -0.000541 -0.000161 -0.000015 -0.000064 39 H 0.363044 -0.034973 0.006070 -0.000160 -0.000008 0.000303 7 8 9 10 11 12 1 C -0.046912 -0.012639 -0.000219 0.000013 -0.000251 -0.013397 2 C 0.555633 -0.048189 0.004025 0.001225 0.003731 -0.046657 3 C -0.056510 0.007552 0.001279 0.005610 -0.040151 0.343149 4 C -0.060081 0.000656 0.005453 -0.044909 0.353218 -0.044823 5 C -0.038864 0.005776 -0.044940 0.355770 -0.043581 0.005426 6 C 0.527101 -0.045681 0.353688 -0.044168 0.005244 0.000674 7 C 4.977969 0.351865 -0.038068 0.005496 0.001458 0.007584 8 H 0.351865 0.612500 -0.007361 -0.000236 0.000027 -0.000218 9 H -0.038068 -0.007361 0.604200 -0.007260 -0.000242 0.000027 10 H 0.005496 -0.000236 -0.007260 0.609583 -0.007214 -0.000239 11 H 0.001458 0.000027 -0.000242 -0.007214 0.608147 -0.006667 12 H 0.007584 -0.000218 0.000027 -0.000239 -0.006667 0.609754 13 C 0.002326 0.000258 0.000001 0.000000 0.000005 0.006276 14 C -0.000280 -0.000006 0.000000 0.000000 0.000000 -0.000162 15 C 0.000009 0.000000 0.000000 0.000000 0.000000 -0.000026 16 C -0.000120 -0.000025 0.000000 0.000000 0.000000 -0.000238 17 C 0.000465 0.000032 0.000001 0.000000 -0.000002 0.000655 18 H 0.000347 0.000034 0.000000 0.000000 0.000014 0.001787 19 C 0.003042 0.000777 0.000002 0.000000 0.000000 0.000123 20 O 0.000007 -0.000044 0.000000 0.000000 0.000000 0.000000 21 C -0.000004 0.000000 0.000000 0.000000 0.000000 -0.000001 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000939 0.000317 -0.000003 0.000000 0.000000 -0.000001 24 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000006 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000005 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000286 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000010 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 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 0.000002 36 H 0.000002 0.000000 0.000000 0.000000 -0.000003 0.003832 37 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000025 38 H 0.001343 0.000035 0.000000 0.000000 0.000003 0.000520 39 H -0.006180 0.007831 -0.000014 0.000000 0.000004 0.000142 13 14 15 16 17 18 1 C 0.357158 -0.031215 -0.026385 -0.036575 0.315711 -0.033105 2 C -0.037681 0.001052 0.000242 0.004259 -0.037644 -0.005220 3 C -0.006987 0.001401 -0.000063 0.000441 -0.009759 0.004406 4 C 0.000289 0.000014 0.000000 0.000003 0.000025 -0.000144 5 C 0.000002 -0.000001 0.000000 0.000000 0.000033 -0.000008 6 C -0.000259 0.000005 0.000000 0.000004 -0.000306 -0.000032 7 C 0.002326 -0.000280 0.000009 -0.000120 0.000465 0.000347 8 H 0.000258 -0.000006 0.000000 -0.000025 0.000032 0.000034 9 H 0.000001 0.000000 0.000000 0.000000 0.000001 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000005 0.000000 0.000000 0.000000 -0.000002 0.000014 12 H 0.006276 -0.000162 -0.000026 -0.000238 0.000655 0.001787 13 C 4.957395 0.631920 -0.022748 -0.021835 -0.029670 -0.002813 14 C 0.631920 4.941716 0.371331 -0.032124 -0.015017 0.000949 15 C -0.022748 0.371331 5.173578 0.305818 -0.031528 -0.000012 16 C -0.021835 -0.032124 0.305818 5.480125 0.253121 -0.034983 17 C -0.029670 -0.015017 -0.031528 0.253121 5.406631 0.359275 18 H -0.002813 0.000949 -0.000012 -0.034983 0.359275 0.539687 19 C 0.002953 0.000197 0.002747 -0.044347 0.300836 -0.024293 20 O -0.000222 0.000111 0.002495 -0.091128 -0.102593 0.002319 21 C -0.000847 -0.000980 -0.022599 0.270202 -0.037780 0.005425 22 O 0.000105 0.000017 -0.000510 -0.084118 0.001652 -0.000074 23 O -0.000046 0.000001 -0.000067 0.001537 -0.071657 0.000697 24 H 0.000282 0.003012 -0.035237 0.352868 -0.033820 -0.006444 25 H 0.002191 -0.037296 0.361834 -0.052070 0.004278 -0.000138 26 C -0.005941 -0.049343 0.316696 -0.029382 -0.004927 0.000806 27 C 0.001477 -0.005384 -0.069069 -0.007992 0.000402 0.001315 28 C 0.000066 0.000573 0.007386 -0.000034 0.000008 0.000092 29 C -0.000003 -0.000014 0.000562 0.000043 -0.000005 -0.000002 30 C 0.000007 -0.000287 0.008692 -0.000250 0.000007 -0.000005 31 C -0.000198 0.001610 -0.047270 -0.002032 0.000089 0.000036 32 H -0.000006 0.000326 -0.011982 0.000234 -0.000002 0.000000 33 H 0.000000 0.000003 -0.000223 0.000001 0.000000 0.000000 34 H 0.000000 0.000000 0.000013 0.000000 0.000000 0.000000 35 H 0.000004 0.000007 -0.000223 -0.000003 0.000003 -0.000003 36 H 0.002559 0.006182 -0.012002 -0.000339 0.000585 0.002553 37 H -0.032954 0.358840 -0.051151 0.004892 0.000170 -0.000005 38 H 0.361885 -0.035471 0.005292 -0.000067 0.004900 -0.000017 39 H -0.051298 -0.001150 0.000494 -0.004059 -0.050037 0.004642 19 20 21 22 23 24 1 C -0.023005 -0.003152 0.000072 0.000159 -0.001534 0.003803 2 C -0.003808 0.000275 -0.000087 -0.000001 0.001454 -0.000047 3 C -0.000415 -0.000012 -0.000002 0.000000 -0.000026 -0.000014 4 C -0.000023 0.000000 0.000000 0.000000 -0.000006 0.000000 5 C 0.000001 0.000000 0.000000 0.000000 0.000005 0.000000 6 C -0.000094 -0.000001 0.000000 0.000000 -0.000085 0.000000 7 C 0.003042 0.000007 -0.000004 0.000000 0.000939 -0.000001 8 H 0.000777 -0.000044 0.000000 0.000000 0.000317 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 -0.000003 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000123 0.000000 -0.000001 0.000000 -0.000001 0.000006 13 C 0.002953 -0.000222 -0.000847 0.000105 -0.000046 0.000282 14 C 0.000197 0.000111 -0.000980 0.000017 0.000001 0.003012 15 C 0.002747 0.002495 -0.022599 -0.000510 -0.000067 -0.035237 16 C -0.044347 -0.091128 0.270202 -0.084118 0.001537 0.352868 17 C 0.300836 -0.102593 -0.037780 0.001652 -0.071657 -0.033820 18 H -0.024293 0.002319 0.005425 -0.000074 0.000697 -0.006444 19 C 4.393209 0.213864 -0.043631 0.000324 0.589096 0.002869 20 O 0.213864 8.320174 0.205842 -0.057534 -0.058437 0.000297 21 C -0.043631 0.205842 4.413054 0.603333 0.000314 -0.031252 22 O 0.000324 -0.057534 0.603333 7.961932 -0.000020 0.000190 23 O 0.589096 -0.058437 0.000314 -0.000020 7.972911 0.000154 24 H 0.002869 0.000297 -0.031252 0.000190 0.000154 0.542224 25 H 0.000054 0.000351 -0.003480 0.012156 0.000001 0.002204 26 C -0.000130 -0.000037 0.003367 0.000329 -0.000001 -0.000166 27 C 0.000004 -0.000002 0.000196 -0.000002 0.000001 0.001288 28 C 0.000000 0.000000 0.000003 0.000000 0.000000 -0.000258 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000023 30 C 0.000000 0.000000 -0.000002 0.000000 0.000000 -0.000189 31 C 0.000001 -0.000002 -0.000058 -0.000038 0.000000 0.002064 32 H 0.000000 0.000000 0.000004 0.000000 0.000000 0.000318 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 34 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 35 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 36 H 0.000104 0.000000 -0.000017 0.000000 -0.000002 0.000335 37 H 0.000006 0.000001 -0.000032 -0.000014 0.000000 -0.000119 38 H -0.000051 -0.000001 0.000021 0.000001 0.000000 0.000013 39 H -0.003582 0.002406 0.005500 -0.000232 -0.000178 -0.000076 25 26 27 28 29 30 1 C 0.000486 0.000486 0.000016 0.000002 0.000000 0.000000 2 C -0.000009 0.000035 0.000026 -0.000002 0.000000 0.000000 3 C 0.000001 0.000008 -0.000419 -0.000001 0.000000 0.000000 4 C 0.000000 0.000000 0.000001 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000001 -0.000005 -0.000286 0.000010 0.000000 0.000000 13 C 0.002191 -0.005941 0.001477 0.000066 -0.000003 0.000007 14 C -0.037296 -0.049343 -0.005384 0.000573 -0.000014 -0.000287 15 C 0.361834 0.316696 -0.069069 0.007386 0.000562 0.008692 16 C -0.052070 -0.029382 -0.007992 -0.000034 0.000043 -0.000250 17 C 0.004278 -0.004927 0.000402 0.000008 -0.000005 0.000007 18 H -0.000138 0.000806 0.001315 0.000092 -0.000002 -0.000005 19 C 0.000054 -0.000130 0.000004 0.000000 0.000000 0.000000 20 O 0.000351 -0.000037 -0.000002 0.000000 0.000000 0.000000 21 C -0.003480 0.003367 0.000196 0.000003 0.000000 -0.000002 22 O 0.012156 0.000329 -0.000002 0.000000 0.000000 0.000000 23 O 0.000001 -0.000001 0.000001 0.000000 0.000000 0.000000 24 H 0.002204 -0.000166 0.001288 -0.000258 -0.000023 -0.000189 25 H 0.573175 -0.041539 0.006747 -0.000125 -0.000019 0.000373 26 C -0.041539 4.663759 0.555577 -0.013475 -0.043902 -0.017544 27 C 0.006747 0.555577 4.994721 0.543249 -0.038765 -0.058418 28 C -0.000125 -0.013475 0.543249 4.830455 0.572482 -0.025762 29 C -0.000019 -0.043902 -0.038765 0.572482 4.818454 0.575683 30 C 0.000373 -0.017544 -0.058418 -0.025762 0.575683 4.841103 31 C -0.007904 0.568080 -0.057381 -0.060517 -0.037758 0.526773 32 H 0.007448 -0.046456 0.007586 0.000656 0.005700 -0.047929 33 H -0.000012 0.004280 0.001251 0.005473 -0.044890 0.353900 34 H 0.000000 0.001204 0.005589 -0.044469 0.355941 -0.044442 35 H 0.000003 0.003958 -0.040776 0.354790 -0.044075 0.005343 36 H 0.000116 -0.046775 0.342035 -0.046244 0.005550 0.000703 37 H -0.003184 0.001692 -0.000588 -0.000108 -0.000005 -0.000036 38 H -0.000160 0.000012 -0.000095 -0.000001 0.000000 0.000000 39 H 0.000128 -0.000056 -0.000001 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C -0.000030 0.000000 0.000000 0.000000 0.000000 -0.001033 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000173 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000307 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000018 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000003 12 H 0.000000 0.000000 0.000000 0.000000 0.000002 0.003832 13 C -0.000198 -0.000006 0.000000 0.000000 0.000004 0.002559 14 C 0.001610 0.000326 0.000003 0.000000 0.000007 0.006182 15 C -0.047270 -0.011982 -0.000223 0.000013 -0.000223 -0.012002 16 C -0.002032 0.000234 0.000001 0.000000 -0.000003 -0.000339 17 C 0.000089 -0.000002 0.000000 0.000000 0.000003 0.000585 18 H 0.000036 0.000000 0.000000 0.000000 -0.000003 0.002553 19 C 0.000001 0.000000 0.000000 0.000000 0.000000 0.000104 20 O -0.000002 0.000000 0.000000 0.000000 0.000000 0.000000 21 C -0.000058 0.000004 0.000000 0.000000 0.000000 -0.000017 22 O -0.000038 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000002 24 H 0.002064 0.000318 0.000005 -0.000001 0.000003 0.000335 25 H -0.007904 0.007448 -0.000012 0.000000 0.000003 0.000116 26 C 0.568080 -0.046456 0.004280 0.001204 0.003958 -0.046775 27 C -0.057381 0.007586 0.001251 0.005589 -0.040776 0.342035 28 C -0.060517 0.000656 0.005473 -0.044469 0.354790 -0.046244 29 C -0.037758 0.005700 -0.044890 0.355941 -0.044075 0.005550 30 C 0.526773 -0.047929 0.353900 -0.044442 0.005343 0.000703 31 C 4.989280 0.353046 -0.039344 0.005473 0.001337 0.007484 32 H 0.353046 0.609751 -0.007301 -0.000234 0.000026 -0.000212 33 H -0.039344 -0.007301 0.605574 -0.007250 -0.000239 0.000027 34 H 0.005473 -0.000234 -0.007250 0.608640 -0.007193 -0.000241 35 H 0.001337 0.000026 -0.000239 -0.007193 0.606799 -0.006844 36 H 0.007484 -0.000212 0.000027 -0.000241 -0.006844 0.606294 37 H 0.000933 0.000034 0.000000 0.000000 0.000000 0.000202 38 H 0.000004 0.000000 0.000000 0.000000 0.000000 0.000058 39 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000032 37 38 39 1 C 0.005152 -0.055312 0.363044 2 C -0.000071 0.000097 -0.034973 3 C -0.000030 -0.000541 0.006070 4 C 0.000000 -0.000161 -0.000160 5 C 0.000000 -0.000015 -0.000008 6 C 0.000000 -0.000064 0.000303 7 C 0.000002 0.001343 -0.006180 8 H 0.000000 0.000035 0.007831 9 H 0.000000 0.000000 -0.000014 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000003 0.000004 12 H 0.000025 0.000520 0.000142 13 C -0.032954 0.361885 -0.051298 14 C 0.358840 -0.035471 -0.001150 15 C -0.051151 0.005292 0.000494 16 C 0.004892 -0.000067 -0.004059 17 C 0.000170 0.004900 -0.050037 18 H -0.000005 -0.000017 0.004642 19 C 0.000006 -0.000051 -0.003582 20 O 0.000001 -0.000001 0.002406 21 C -0.000032 0.000021 0.005500 22 O -0.000014 0.000001 -0.000232 23 O 0.000000 0.000000 -0.000178 24 H -0.000119 0.000013 -0.000076 25 H -0.003184 -0.000160 0.000128 26 C 0.001692 0.000012 -0.000056 27 C -0.000588 -0.000095 -0.000001 28 C -0.000108 -0.000001 0.000000 29 C -0.000005 0.000000 0.000000 30 C -0.000036 0.000000 0.000000 31 C 0.000933 0.000004 0.000001 32 H 0.000034 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 35 H 0.000000 0.000000 0.000000 36 H 0.000202 0.000058 0.000032 37 H 0.582616 -0.007789 -0.000210 38 H -0.007789 0.582490 0.000136 39 H -0.000210 0.000136 0.597466 Mulliken charges: 1 1 C -0.232082 2 C 0.204573 3 C -0.186329 4 C -0.124039 5 C -0.122273 6 C -0.120006 7 C -0.188567 8 H 0.126737 9 H 0.129430 10 H 0.126330 11 H 0.126261 12 H 0.132726 13 C -0.113652 14 C -0.110540 15 C -0.226093 16 C -0.231831 17 C -0.224129 18 H 0.182910 19 C 0.633170 20 O -0.434980 21 C 0.633440 22 O -0.437657 23 O -0.435365 24 H 0.195712 25 H 0.174389 26 C 0.179388 27 C -0.182304 28 C -0.124250 29 C -0.124953 30 C -0.117722 31 C -0.203678 32 H 0.128994 33 H 0.128747 34 H 0.126971 35 H 0.127080 36 H 0.134907 37 H 0.141731 38 H 0.142938 39 H 0.164018 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.068065 2 C 0.204573 3 C -0.053603 4 C 0.002222 5 C 0.004057 6 C 0.009424 7 C -0.061830 13 C 0.029286 14 C 0.031192 15 C -0.051704 16 C -0.036119 17 C -0.041219 19 C 0.633170 20 O -0.434980 21 C 0.633440 22 O -0.437657 23 O -0.435365 26 C 0.179388 27 C -0.047398 28 C 0.002830 29 C 0.002018 30 C 0.011025 31 C -0.074684 Electronic spatial extent (au): = 7140.1753 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.2967 Y= -3.7534 Z= 0.7858 Tot= 4.0481 Quadrupole moment (field-independent basis, Debye-Ang): XX= -121.3038 YY= -139.8954 ZZ= -134.6703 XY= 1.1923 XZ= -7.2740 YZ= 3.0245 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 10.6527 YY= -7.9389 ZZ= -2.7138 XY= 1.1923 XZ= -7.2740 YZ= 3.0245 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.7311 YYY= -51.3782 ZZZ= 7.2963 XYY= -11.2333 XXY= -10.6868 XXZ= -0.5166 XZZ= 15.1874 YZZ= 1.0291 YYZ= -20.1147 XYZ= -13.2688 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -5725.5306 YYYY= -2663.6452 ZZZZ= -792.1574 XXXY= 21.1333 XXXZ= -22.4146 YYYX= -26.9009 YYYZ= 2.1814 ZZZX= 4.4967 ZZZY= -11.8469 XXYY= -1420.6378 XXZZ= -1251.2780 YYZZ= -570.0283 XXYZ= 84.0268 YYXZ= -47.7131 ZZXY= 6.0404 N-N= 1.855984872739D+03 E-N=-6.030559408164D+03 KE= 9.896596913752D+02 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.009704815 0.013464861 0.000936999 2 6 -0.005815239 -0.000422537 -0.053290946 3 6 0.061405684 0.000345663 -0.032004079 4 6 0.060715098 -0.000207778 0.033285237 5 6 -0.000624851 -0.000346076 0.071263762 6 6 -0.059492899 -0.000701380 0.035274877 7 6 -0.060920976 0.000289432 -0.033018709 8 1 0.008447535 0.000120053 0.002869072 9 1 0.008296043 0.000052855 -0.005778415 10 1 0.000045634 0.000169029 -0.009774580 11 1 -0.008297786 0.000076127 -0.005528940 12 1 -0.007874040 0.000736891 0.003260731 13 6 0.009912997 0.009503605 -0.008134923 14 6 -0.003835401 0.009453319 0.007502166 15 6 -0.001843745 0.008445368 -0.013836689 16 6 0.001518236 -0.002056009 -0.003573564 17 6 0.019829440 -0.018958305 0.001577826 18 1 -0.014503888 0.007441938 -0.001744950 19 6 0.014569802 -0.008671770 0.040170880 20 8 -0.029335775 -0.011446666 -0.008091084 21 6 0.013894391 0.025889667 -0.031301694 22 8 -0.003800674 -0.014326189 0.020173273 23 8 -0.002838281 0.009575571 -0.025477616 24 1 -0.002243667 0.009301577 0.007242552 25 1 0.003730271 -0.006908671 0.007773252 26 6 -0.049952677 0.015398856 -0.003881225 27 6 -0.027266846 0.010924904 0.063149630 28 6 0.035012496 -0.009481858 0.058943986 29 6 0.068816885 -0.021893439 -0.002708041 30 6 0.030479529 -0.013353772 -0.061123559 31 6 -0.033517278 0.008046012 -0.060202701 32 1 0.002961850 -0.000152481 0.008346113 33 1 -0.004751787 0.002202856 0.008626422 34 1 -0.009251301 0.003309638 0.000230422 35 1 -0.005576417 0.001455803 -0.008255844 36 1 0.003490319 0.000192817 -0.008770414 37 1 -0.004612701 -0.009861364 0.001292257 38 1 -0.001011906 -0.010503813 -0.002700841 39 1 0.003946741 -0.007104739 0.007279361 ------------------------------------------------------------------- Cartesian Forces: Max 0.071263762 RMS 0.023409031 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.061699236 RMS 0.014491278 Search for a local minimum. Step number 1 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00472 0.00489 0.00517 0.00654 0.00874 Eigenvalues --- 0.00934 0.01269 0.01330 0.01515 0.01775 Eigenvalues --- 0.01857 0.01868 0.02813 0.02814 0.02828 Eigenvalues --- 0.02828 0.02833 0.02835 0.02847 0.02849 Eigenvalues --- 0.02859 0.02860 0.02861 0.02863 0.02864 Eigenvalues --- 0.02865 0.02867 0.02868 0.02971 0.03572 Eigenvalues --- 0.03771 0.04132 0.04748 0.05116 0.05183 Eigenvalues --- 0.05992 0.06058 0.06608 0.06667 0.07503 Eigenvalues --- 0.08310 0.14253 0.15888 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16426 Eigenvalues --- 0.16746 0.18511 0.21029 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22729 0.23474 0.23474 Eigenvalues --- 0.24991 0.24995 0.24997 0.25000 0.25948 Eigenvalues --- 0.27295 0.28223 0.29139 0.30157 0.30278 Eigenvalues --- 0.30482 0.30919 0.31420 0.31740 0.31974 Eigenvalues --- 0.32012 0.32039 0.33224 0.33226 0.33226 Eigenvalues --- 0.33243 0.33257 0.33262 0.33266 0.33283 Eigenvalues --- 0.33301 0.33311 0.33339 0.33404 0.47208 Eigenvalues --- 0.49791 0.49954 0.49975 0.50223 0.50236 Eigenvalues --- 0.54722 0.56101 0.56115 0.56473 0.56491 Eigenvalues --- 0.56730 0.56761 0.56899 0.56933 0.99182 Eigenvalues --- 0.99290 RFO step: Lambda=-8.11328371D-02 EMin= 4.71787411D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.811 Iteration 1 RMS(Cart)= 0.06859747 RMS(Int)= 0.00041899 Iteration 2 RMS(Cart)= 0.00102613 RMS(Int)= 0.00007023 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00007023 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87012 0.00657 0.00000 0.01380 0.01380 2.88392 R2 2.84186 0.00663 0.00000 0.01482 0.01482 2.85668 R3 2.90826 0.00855 0.00000 0.01876 0.01875 2.92701 R4 2.10891 -0.00761 0.00000 -0.01540 -0.01540 2.09351 R5 2.54266 0.06069 0.00000 0.07664 0.07664 2.61930 R6 2.54332 0.05898 0.00000 0.07455 0.07455 2.61787 R7 2.53628 0.05888 0.00000 0.07365 0.07365 2.60992 R8 2.08509 -0.00846 0.00000 -0.01655 -0.01655 2.06854 R9 2.53457 0.06170 0.00000 0.07707 0.07707 2.61164 R10 2.08626 -0.00994 0.00000 -0.01950 -0.01950 2.06676 R11 2.53441 0.06082 0.00000 0.07593 0.07594 2.61034 R12 2.08557 -0.00977 0.00000 -0.01915 -0.01915 2.06642 R13 2.53625 0.05987 0.00000 0.07484 0.07484 2.61109 R14 2.08603 -0.01008 0.00000 -0.01975 -0.01975 2.06628 R15 2.08461 -0.00879 0.00000 -0.01719 -0.01719 2.06742 R16 2.53048 -0.00293 0.00000 -0.00318 -0.00318 2.52730 R17 2.08593 -0.01049 0.00000 -0.02055 -0.02055 2.06538 R18 2.84618 0.00330 0.00000 0.00622 0.00623 2.85241 R19 2.08657 -0.01062 0.00000 -0.02083 -0.02083 2.06573 R20 2.90371 0.00314 0.00000 0.00527 0.00527 2.90898 R21 2.10772 -0.01000 0.00000 -0.02020 -0.02020 2.08752 R22 2.87412 0.01112 0.00000 0.02348 0.02348 2.89760 R23 2.89333 0.00946 0.00000 0.01818 0.01809 2.91142 R24 2.86476 0.00685 0.00000 0.01330 0.01333 2.87809 R25 2.11322 -0.01087 0.00000 -0.02212 -0.02212 2.09110 R26 2.10822 -0.01480 0.00000 -0.02992 -0.02992 2.07830 R27 2.86768 0.00361 0.00000 0.00810 0.00814 2.87583 R28 2.58200 0.01624 0.00000 0.02334 0.02336 2.60536 R29 2.28968 -0.02390 0.00000 -0.01806 -0.01806 2.27162 R30 2.58312 0.01449 0.00000 0.02036 0.02036 2.60348 R31 2.28924 -0.02172 0.00000 -0.01640 -0.01640 2.27285 R32 2.54272 0.06169 0.00000 0.07799 0.07800 2.62072 R33 2.54309 0.06038 0.00000 0.07632 0.07632 2.61942 R34 2.53529 0.06044 0.00000 0.07550 0.07551 2.61079 R35 2.08347 -0.00924 0.00000 -0.01805 -0.01805 2.06542 R36 2.53439 0.06163 0.00000 0.07692 0.07692 2.61131 R37 2.08660 -0.01006 0.00000 -0.01972 -0.01972 2.06688 R38 2.53414 0.06084 0.00000 0.07584 0.07584 2.60998 R39 2.08587 -0.00983 0.00000 -0.01925 -0.01925 2.06662 R40 2.53663 0.06040 0.00000 0.07552 0.07551 2.61215 R41 2.08657 -0.01007 0.00000 -0.01976 -0.01976 2.06680 R42 2.08526 -0.00866 0.00000 -0.01696 -0.01696 2.06830 A1 1.94875 0.00437 0.00000 0.01467 0.01473 1.96348 A2 1.93174 0.00305 0.00000 0.01041 0.01040 1.94214 A3 1.90211 -0.00398 0.00000 -0.01763 -0.01768 1.88444 A4 1.97429 -0.00576 0.00000 -0.01614 -0.01617 1.95812 A5 1.79930 0.00282 0.00000 0.01596 0.01592 1.81523 A6 1.90164 -0.00079 0.00000 -0.00838 -0.00831 1.89334 A7 2.10696 -0.00065 0.00000 -0.00133 -0.00133 2.10563 A8 2.11364 -0.00104 0.00000 -0.00230 -0.00230 2.11135 A9 2.06249 0.00170 0.00000 0.00367 0.00366 2.06615 A10 2.11374 -0.00085 0.00000 -0.00248 -0.00248 2.11126 A11 2.09366 -0.00063 0.00000 -0.00232 -0.00232 2.09134 A12 2.07578 0.00149 0.00000 0.00481 0.00481 2.08059 A13 2.09486 0.00006 0.00000 0.00058 0.00059 2.09545 A14 2.09518 -0.00076 0.00000 -0.00275 -0.00276 2.09243 A15 2.09314 0.00070 0.00000 0.00217 0.00217 2.09531 A16 2.08676 -0.00027 0.00000 -0.00007 -0.00007 2.08669 A17 2.09867 0.00005 0.00000 -0.00024 -0.00025 2.09842 A18 2.09775 0.00022 0.00000 0.00032 0.00032 2.09807 A19 2.09498 0.00012 0.00000 0.00062 0.00063 2.09560 A20 2.09242 0.00081 0.00000 0.00262 0.00262 2.09504 A21 2.09579 -0.00093 0.00000 -0.00324 -0.00324 2.09254 A22 2.11352 -0.00075 0.00000 -0.00231 -0.00232 2.11120 A23 2.09623 -0.00124 0.00000 -0.00429 -0.00428 2.09195 A24 2.07343 0.00199 0.00000 0.00660 0.00660 2.08003 A25 2.15283 0.00445 0.00000 0.01339 0.01340 2.16623 A26 2.04987 -0.00523 0.00000 -0.01687 -0.01688 2.03299 A27 2.07784 0.00070 0.00000 0.00313 0.00312 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0.00000 0.01828 0.01828 1.93350 A47 1.75978 0.00192 0.00000 0.00001 -0.00006 1.75972 A48 1.93166 0.00028 0.00000 0.00142 0.00133 1.93298 A49 1.88047 0.00186 0.00000 0.00670 0.00672 1.88719 A50 2.21418 0.01427 0.00000 0.03381 0.03378 2.24795 A51 2.18827 -0.01616 0.00000 -0.04071 -0.04073 2.14755 A52 1.94223 -0.00543 0.00000 -0.00952 -0.00951 1.93272 A53 1.87752 0.00192 0.00000 0.00449 0.00447 1.88199 A54 2.22033 0.01301 0.00000 0.03194 0.03189 2.25222 A55 2.18533 -0.01494 0.00000 -0.03650 -0.03654 2.14879 A56 2.11068 0.00324 0.00000 0.00811 0.00811 2.11879 A57 2.11031 -0.00351 0.00000 -0.00844 -0.00844 2.10187 A58 2.06203 0.00027 0.00000 0.00035 0.00035 2.06238 A59 2.11470 -0.00076 0.00000 -0.00203 -0.00202 2.11268 A60 2.09616 -0.00073 0.00000 -0.00273 -0.00274 2.09342 A61 2.07232 0.00150 0.00000 0.00477 0.00476 2.07708 A62 2.09430 0.00072 0.00000 0.00231 0.00231 2.09661 A63 2.09496 -0.00096 0.00000 -0.00315 -0.00316 2.09180 A64 2.09392 0.00024 0.00000 0.00086 0.00086 2.09478 A65 2.08698 -0.00071 0.00000 -0.00156 -0.00156 2.08542 A66 2.09781 0.00042 0.00000 0.00100 0.00100 2.09881 A67 2.09839 0.00029 0.00000 0.00056 0.00056 2.09895 A68 2.09507 0.00021 0.00000 0.00056 0.00056 2.09562 A69 2.09410 0.00045 0.00000 0.00159 0.00159 2.09569 A70 2.09400 -0.00066 0.00000 -0.00214 -0.00214 2.09186 A71 2.11328 0.00027 0.00000 0.00038 0.00037 2.11366 A72 2.09681 -0.00203 0.00000 -0.00656 -0.00656 2.09025 A73 2.07309 0.00176 0.00000 0.00618 0.00619 2.07927 D1 -0.92144 0.00213 0.00000 0.00936 0.00923 -0.91221 D2 2.23543 0.00178 0.00000 0.00657 0.00644 2.24187 D3 1.29464 0.00027 0.00000 0.00743 0.00748 1.30212 D4 -1.83168 -0.00008 0.00000 0.00464 0.00469 -1.82698 D5 -2.89756 -0.00134 0.00000 -0.00766 -0.00758 -2.90515 D6 0.25930 -0.00170 0.00000 -0.01045 -0.01037 0.24893 D7 2.55990 0.00296 0.00000 0.01426 0.01422 2.57413 D8 -0.66060 0.00178 0.00000 0.00914 0.00905 -0.65155 D9 0.36711 -0.00012 0.00000 0.00119 0.00125 0.36836 D10 -2.85339 -0.00130 0.00000 -0.00393 -0.00392 -2.85731 D11 -1.68385 0.00191 0.00000 0.00937 0.00953 -1.67432 D12 1.37883 0.00072 0.00000 0.00425 0.00436 1.38319 D13 -2.90296 -0.00099 0.00000 -0.00672 -0.00668 -2.90964 D14 -0.71856 0.00053 0.00000 0.00707 0.00709 -0.71147 D15 1.42647 -0.00115 0.00000 -0.00028 -0.00025 1.42621 D16 -0.70107 0.00283 0.00000 0.00869 0.00869 -0.69238 D17 1.48333 0.00434 0.00000 0.02248 0.02246 1.50579 D18 -2.65483 0.00267 0.00000 0.01514 0.01512 -2.63971 D19 1.28896 0.00254 0.00000 0.01392 0.01400 1.30297 D20 -2.80983 0.00406 0.00000 0.02771 0.02777 -2.78205 D21 -0.66479 0.00238 0.00000 0.02036 0.02043 -0.64437 D22 -3.13308 -0.00010 0.00000 -0.00091 -0.00091 -3.13399 D23 0.00718 0.00023 0.00000 0.00154 0.00153 0.00871 D24 -0.00632 0.00022 0.00000 0.00176 0.00176 -0.00457 D25 3.13393 0.00055 0.00000 0.00420 0.00420 3.13813 D26 3.13490 0.00007 0.00000 0.00067 0.00067 3.13557 D27 -0.00463 0.00017 0.00000 0.00143 0.00143 -0.00320 D28 0.00820 -0.00025 0.00000 -0.00201 -0.00201 0.00619 D29 -3.13133 -0.00015 0.00000 -0.00125 -0.00126 -3.13259 D30 0.00114 -0.00008 0.00000 -0.00062 -0.00061 0.00052 D31 3.14110 0.00008 0.00000 0.00059 0.00059 -3.14150 D32 -3.13914 -0.00041 0.00000 -0.00303 -0.00304 3.14101 D33 0.00082 -0.00024 0.00000 -0.00182 -0.00183 -0.00100 D34 0.00235 -0.00004 0.00000 -0.00034 -0.00034 0.00201 D35 3.14082 0.00008 0.00000 0.00057 0.00057 3.14138 D36 -3.13761 -0.00020 0.00000 -0.00154 -0.00155 -3.13916 D37 0.00085 -0.00009 0.00000 -0.00064 -0.00064 0.00021 D38 -0.00051 0.00001 0.00000 0.00009 0.00009 -0.00041 D39 3.13830 0.00005 0.00000 0.00042 0.00042 3.13872 D40 -3.13897 -0.00011 0.00000 -0.00081 -0.00081 -3.13978 D41 -0.00017 -0.00007 0.00000 -0.00048 -0.00049 -0.00065 D42 -0.00489 0.00015 0.00000 0.00112 0.00112 -0.00377 D43 3.13467 0.00005 0.00000 0.00036 0.00036 3.13503 D44 3.13950 0.00010 0.00000 0.00079 0.00079 3.14029 D45 -0.00413 0.00000 0.00000 0.00003 0.00002 -0.00411 D46 -0.06451 -0.00146 0.00000 -0.00652 -0.00656 -0.07107 D47 3.09924 -0.00167 0.00000 -0.00842 -0.00853 3.09071 D48 -3.12600 -0.00001 0.00000 -0.00048 -0.00042 -3.12642 D49 0.03775 -0.00022 0.00000 -0.00237 -0.00239 0.03536 D50 0.10252 0.00105 0.00000 0.00437 0.00425 0.10677 D51 2.18517 -0.00110 0.00000 -0.00880 -0.00903 2.17614 D52 -2.05550 -0.00249 0.00000 -0.01409 -0.01402 -2.06952 D53 -3.06081 0.00131 0.00000 0.00644 0.00637 -3.05444 D54 -0.97816 -0.00084 0.00000 -0.00673 -0.00690 -0.98506 D55 1.06436 -0.00222 0.00000 -0.01202 -0.01190 1.05246 D56 -0.45718 -0.00141 0.00000 -0.00605 -0.00604 -0.46322 D57 1.61650 0.00107 0.00000 0.00538 0.00541 1.62191 D58 -2.63980 0.00068 0.00000 0.00572 0.00580 -2.63400 D59 -2.52013 -0.00166 0.00000 -0.00578 -0.00592 -2.52605 D60 -0.44645 0.00081 0.00000 0.00566 0.00553 -0.44092 D61 1.58043 0.00042 0.00000 0.00600 0.00592 1.58636 D62 1.68615 0.00216 0.00000 0.01510 0.01502 1.70117 D63 -2.52336 0.00464 0.00000 0.02654 0.02647 -2.49689 D64 -0.49647 0.00425 0.00000 0.02688 0.02686 -0.46961 D65 0.92824 -0.00265 0.00000 -0.00996 -0.00977 0.91848 D66 -2.23342 -0.00253 0.00000 -0.00899 -0.00879 -2.24221 D67 -1.27248 0.00026 0.00000 -0.00537 -0.00547 -1.27795 D68 1.84904 0.00038 0.00000 -0.00439 -0.00449 1.84455 D69 2.94085 0.00162 0.00000 0.00834 0.00824 2.94910 D70 -0.22081 0.00174 0.00000 0.00931 0.00922 -0.21159 D71 0.76778 0.00178 0.00000 0.00665 0.00671 0.77449 D72 -1.43568 0.00168 0.00000 0.00667 0.00678 -1.42890 D73 2.80936 -0.00047 0.00000 -0.00217 -0.00207 2.80729 D74 -1.46408 0.00192 0.00000 0.00475 0.00472 -1.45937 D75 2.61564 0.00181 0.00000 0.00477 0.00478 2.62042 D76 0.57749 -0.00033 0.00000 -0.00407 -0.00407 0.57343 D77 2.93411 0.00066 0.00000 0.00093 0.00089 2.93500 D78 0.73065 0.00056 0.00000 0.00095 0.00096 0.73161 D79 -1.30750 -0.00158 0.00000 -0.00789 -0.00789 -1.31538 D80 -2.73668 -0.00377 0.00000 -0.01725 -0.01729 -2.75397 D81 0.40933 -0.00153 0.00000 -0.00130 -0.00115 0.40818 D82 -0.52414 0.00097 0.00000 0.00348 0.00348 -0.52066 D83 2.62187 0.00321 0.00000 0.01943 0.01962 2.64149 D84 1.46492 -0.00179 0.00000 -0.01137 -0.01142 1.45350 D85 -1.67225 0.00045 0.00000 0.00458 0.00472 -1.66753 D86 1.62081 -0.00100 0.00000 -0.00625 -0.00624 1.61456 D87 -1.49687 0.00043 0.00000 0.00327 0.00341 -1.49345 D88 -0.47970 0.00050 0.00000 0.00242 0.00238 -0.47732 D89 2.68582 0.00194 0.00000 0.01194 0.01204 2.69785 D90 -2.50567 -0.00310 0.00000 -0.01900 -0.01901 -2.52469 D91 0.65984 -0.00166 0.00000 -0.00947 -0.00936 0.65048 D92 0.16136 0.00000 0.00000 0.00031 0.00036 0.16172 D93 -3.00371 -0.00089 0.00000 -0.00776 -0.00738 -3.01109 D94 0.23996 -0.00041 0.00000 -0.00206 -0.00210 0.23786 D95 -2.90594 -0.00250 0.00000 -0.01739 -0.01686 -2.92280 D96 3.12725 -0.00030 0.00000 -0.00199 -0.00198 3.12527 D97 -0.01213 -0.00081 0.00000 -0.00583 -0.00582 -0.01795 D98 0.00519 -0.00037 0.00000 -0.00284 -0.00284 0.00235 D99 -3.13420 -0.00089 0.00000 -0.00667 -0.00667 -3.14087 D100 -3.12760 0.00011 0.00000 0.00099 0.00100 -3.12660 D101 0.01006 0.00017 0.00000 0.00135 0.00136 0.01142 D102 -0.00553 0.00027 0.00000 0.00203 0.00204 -0.00349 D103 3.13213 0.00033 0.00000 0.00240 0.00239 3.13453 D104 -0.00318 0.00031 0.00000 0.00236 0.00236 -0.00081 D105 -3.13990 -0.00011 0.00000 -0.00082 -0.00082 -3.14072 D106 3.13624 0.00082 0.00000 0.00614 0.00615 -3.14080 D107 -0.00049 0.00039 0.00000 0.00296 0.00297 0.00249 D108 0.00135 -0.00014 0.00000 -0.00101 -0.00101 0.00034 D109 -3.13721 -0.00035 0.00000 -0.00261 -0.00261 -3.13982 D110 3.13808 0.00029 0.00000 0.00215 0.00216 3.14024 D111 -0.00048 0.00007 0.00000 0.00056 0.00056 0.00008 D112 -0.00169 0.00004 0.00000 0.00023 0.00023 -0.00146 D113 -3.13680 -0.00020 0.00000 -0.00146 -0.00146 -3.13826 D114 3.13687 0.00025 0.00000 0.00183 0.00183 3.13870 D115 0.00176 0.00002 0.00000 0.00013 0.00013 0.00190 D116 0.00386 -0.00011 0.00000 -0.00077 -0.00077 0.00310 D117 -3.13385 -0.00015 0.00000 -0.00110 -0.00109 -3.13494 D118 3.13897 0.00013 0.00000 0.00094 0.00094 3.13991 D119 0.00126 0.00008 0.00000 0.00061 0.00061 0.00187 Item Value Threshold Converged? Maximum Force 0.061699 0.000450 NO RMS Force 0.014491 0.000300 NO Maximum Displacement 0.274506 0.001800 NO RMS Displacement 0.069209 0.001200 NO Predicted change in Energy=-4.309495D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.010157 0.000264 0.022297 2 6 0 -0.035710 0.008591 1.548164 3 6 0 1.144788 0.019907 2.274456 4 6 0 1.129516 0.018489 3.655484 5 6 0 -0.074136 0.005030 4.334475 6 6 0 -1.257896 -0.009372 3.622726 7 6 0 -1.235081 -0.009779 2.241183 8 1 0 -2.181200 -0.027552 1.692139 9 1 0 -2.214616 -0.022801 4.151964 10 1 0 -0.089477 0.003674 5.427871 11 1 0 2.071615 0.027634 4.210922 12 1 0 2.106015 0.031192 1.750892 13 6 0 0.847324 1.106949 -0.547952 14 6 0 1.543196 1.006182 -1.685592 15 6 0 1.651221 -0.243985 -2.524514 16 6 0 0.749319 -1.386622 -2.023905 17 6 0 0.390905 -1.391909 -0.525526 18 1 0 1.202502 -1.837189 0.068256 19 6 0 -0.833768 -2.295300 -0.527789 20 8 0 -1.436215 -2.198124 -1.764081 21 6 0 -0.638284 -1.497482 -2.641845 22 8 0 -1.028911 -1.092017 -3.704667 23 8 0 -1.273695 -2.969977 0.364565 24 1 0 1.224310 -2.348970 -2.293638 25 1 0 1.324101 0.020659 -3.545907 26 6 0 3.115527 -0.691880 -2.604147 27 6 0 3.878888 -0.872975 -1.460570 28 6 0 5.191979 -1.295172 -1.539836 29 6 0 5.766821 -1.545748 -2.771203 30 6 0 5.018848 -1.370368 -3.918956 31 6 0 3.705229 -0.948992 -3.831958 32 1 0 3.124694 -0.821067 -4.750946 33 1 0 5.463212 -1.568891 -4.898405 34 1 0 6.805542 -1.881613 -2.836262 35 1 0 5.775871 -1.432407 -0.625224 36 1 0 3.442831 -0.679389 -0.477224 37 1 0 2.099090 1.874845 -2.048029 38 1 0 0.821100 2.064322 -0.021370 39 1 0 -1.030267 0.238832 -0.337933 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526103 0.000000 3 C 2.531108 1.386075 0.000000 4 C 3.807785 2.408038 1.381112 0.000000 5 C 4.312655 2.786578 2.393674 1.382023 0.000000 6 C 3.810516 2.407877 2.755282 2.387799 1.381333 7 C 2.534560 1.385318 2.380288 2.755425 2.393717 8 H 2.739082 2.150619 3.376913 3.849374 3.379751 9 H 4.681273 3.395349 3.848696 3.381038 2.148428 10 H 5.406156 3.880083 3.386399 2.151167 1.093504 11 H 4.677510 3.395801 2.146850 1.093685 2.149424 12 H 2.732615 2.151417 1.094625 2.140369 3.380627 13 C 1.511691 2.525835 3.039101 4.351235 5.089342 14 C 2.518266 3.734342 4.100421 5.447363 6.313420 15 C 3.050587 4.415454 4.832828 6.207531 7.077047 16 C 2.585962 3.914404 4.539893 5.862963 6.560774 17 C 1.548905 2.538423 3.225131 4.473881 5.078121 18 H 2.202018 2.670243 2.884347 4.039439 4.819149 19 C 2.500108 3.202247 4.138531 5.167965 5.432326 20 O 3.171387 4.219238 5.281195 6.392810 6.625823 21 C 3.120167 4.493053 5.445350 6.714137 7.158551 22 O 4.015121 5.458023 6.458425 7.750087 8.169633 23 O 3.245922 3.435896 4.293734 5.053365 5.103900 24 H 3.522266 4.680297 5.146395 6.403584 7.152562 25 H 3.809559 5.272455 5.823125 7.204019 8.003482 26 C 4.140915 5.259528 5.309540 6.605440 7.668383 27 C 4.252777 5.015348 4.714124 5.876033 7.069642 28 C 5.583963 6.210014 5.714719 6.724631 7.995625 29 C 6.600551 7.398801 7.019483 8.077979 9.328041 30 C 6.534753 7.572283 7.436367 8.627164 9.795372 31 C 5.436953 6.622484 6.692004 7.976973 9.048999 32 H 5.769378 7.096144 7.347349 8.680647 9.667461 33 H 7.525512 8.618866 8.521913 9.719553 10.880511 34 H 7.626701 8.342588 7.859984 8.830086 10.114783 35 H 5.995828 6.369816 5.653696 6.482142 7.803039 36 H 3.554515 4.083596 3.652638 4.787247 5.999161 37 H 3.499890 4.579616 4.799518 6.075870 6.996819 38 H 2.225586 2.724627 3.091153 4.218982 4.900563 39 H 1.107837 2.144648 3.406372 4.545392 4.774960 6 7 8 9 10 6 C 0.000000 7 C 1.381731 0.000000 8 H 2.140090 1.094031 0.000000 9 H 1.093429 2.147264 2.460056 0.000000 10 H 2.150330 3.386380 4.281585 2.478882 0.000000 11 H 3.381270 3.849092 4.943050 4.286933 2.480293 12 H 3.849844 3.377128 4.288020 4.943270 4.282652 13 C 4.803402 3.655512 3.934089 5.721977 6.148599 14 C 6.087340 4.916357 5.133108 7.018334 7.366953 15 C 6.804892 5.576510 5.702145 7.718094 8.144433 16 C 6.148997 4.901481 4.923819 6.984717 7.626628 17 C 4.673109 3.494109 3.659950 5.526492 6.133625 18 H 4.693477 3.742038 4.166679 5.625422 5.812354 19 C 4.757323 3.612736 3.447656 5.382479 6.427218 20 O 5.817226 4.568528 4.148716 6.351183 7.641059 21 C 6.468635 5.139396 4.829566 7.128489 8.226480 22 O 7.410481 6.047055 5.620175 8.017217 9.245881 23 O 4.402391 3.505133 3.353190 4.890355 5.990162 24 H 6.829232 5.664364 5.733489 7.667011 8.178182 25 H 7.619508 6.327776 6.302903 8.472404 9.084447 26 C 7.639803 6.547540 6.852351 8.631519 8.675779 27 C 7.278204 6.371873 6.883239 8.327913 7.997940 28 C 8.360994 7.566733 8.149619 9.427257 8.839102 29 C 9.622340 8.746991 9.241070 10.674875 10.194202 30 C 9.905896 8.883138 9.226496 10.921478 10.739932 31 C 9.004876 7.884912 8.124946 9.982254 10.052452 32 H 9.486006 8.279837 8.384242 10.411881 10.706045 33 H 10.964263 9.913208 10.210193 11.968652 11.829509 34 H 10.499658 9.692050 10.232569 11.560870 10.926640 35 H 8.339303 7.706725 8.405877 9.415752 8.550122 36 H 6.273384 5.451695 6.063064 7.339428 6.914761 37 H 6.853984 5.750292 5.994069 7.787749 8.011254 38 H 4.679943 3.694445 4.040527 5.566720 5.896579 39 H 3.974951 2.599153 2.348787 4.650840 5.846783 11 12 13 14 15 11 H 0.000000 12 H 2.460273 0.000000 13 C 5.030974 2.833063 0.000000 14 C 6.000472 3.616186 1.337392 0.000000 15 C 6.754007 4.308324 2.525484 1.509430 0.000000 16 C 6.528526 4.254399 2.899300 2.543660 1.539368 17 C 5.222436 3.185734 2.540298 2.902477 2.627181 18 H 4.625430 2.671787 3.028830 3.358097 3.076053 19 C 6.024338 4.387171 3.794967 4.229686 3.790774 20 O 7.277330 5.465554 4.197264 4.376143 3.732181 21 C 7.525288 5.400386 3.657114 3.455663 2.612825 22 O 8.574580 6.391595 4.280252 3.885207 3.048775 23 O 5.913649 4.727722 4.685375 5.286573 4.932843 24 H 6.976781 4.775018 3.890104 3.424683 2.160212 25 H 7.792768 5.354212 3.224140 2.116608 1.104667 26 C 6.932000 4.528611 3.550841 2.489856 1.533344 27 C 6.020229 3.778106 3.734080 3.006215 2.547569 28 C 6.675157 4.702267 5.062614 4.316376 3.822506 29 C 8.054822 6.028067 6.015073 5.052713 4.323610 30 C 8.759881 6.526572 5.907823 4.766137 3.814986 31 C 8.265011 5.889521 4.814479 3.619942 2.534836 32 H 9.063352 6.636109 5.154495 3.903379 2.731510 33 H 9.850466 7.618674 6.884257 5.685042 4.682095 34 H 8.701614 6.840055 7.047569 6.111930 5.417198 35 H 6.264307 4.610411 5.544806 4.998664 4.693867 36 H 4.935467 2.693790 3.151613 2.812458 2.755147 37 H 6.525903 4.222666 2.099242 1.093140 2.217446 38 H 4.860472 2.987565 1.092950 2.100171 3.504728 39 H 5.509842 3.773933 2.079202 3.004617 3.493512 16 17 18 19 20 16 C 0.000000 17 C 1.540658 0.000000 18 H 2.187583 1.099791 0.000000 19 C 2.360132 1.521822 2.170605 0.000000 20 O 2.345763 2.349971 3.232732 1.378696 0.000000 21 C 1.523018 2.355670 3.293712 2.268031 1.377702 22 O 2.464520 3.494674 4.446283 3.402723 2.270516 23 O 3.507761 2.460376 2.739080 1.202090 2.270088 24 H 1.106564 2.176407 2.416803 2.712339 2.716905 25 H 2.151117 3.462500 4.065533 4.373683 3.964498 26 C 2.533434 3.497752 3.480393 4.741218 4.867529 27 C 3.221083 3.648236 3.229560 5.010211 5.486206 28 C 4.469889 4.908004 4.335398 6.191456 6.693173 29 C 5.075342 5.828139 5.383352 7.011598 7.302302 30 C 4.671226 5.738788 5.538978 6.827051 6.855399 31 C 3.492560 4.702490 4.718496 5.773436 5.680747 32 H 3.660466 5.064942 5.286968 5.973093 5.623125 33 H 5.524198 6.699381 6.549302 7.699475 7.604079 34 H 6.130479 6.835706 6.311280 7.991197 8.317229 35 H 5.217722 5.386041 4.643325 6.666438 7.341491 36 H 3.185499 3.134369 2.580140 4.571982 5.269501 37 H 3.529820 3.988433 4.365974 5.320046 5.400749 38 H 3.990528 3.519202 3.921134 4.690560 5.128446 39 H 2.941348 2.171229 3.075728 2.548819 2.852621 21 22 23 24 25 21 C 0.000000 22 O 1.202739 0.000000 23 O 3.407417 4.488351 0.000000 24 H 2.077387 2.940738 3.700232 0.000000 25 H 2.640650 2.607665 5.566349 2.682029 0.000000 26 C 3.839468 4.306695 5.767863 2.533587 2.145655 27 C 4.710654 5.400967 5.854711 3.149499 3.416746 28 C 5.936946 6.589935 6.945262 4.173860 4.551507 29 C 6.406593 6.874533 7.837750 4.637633 4.774051 30 C 5.800889 6.057952 7.778393 4.242386 3.965511 31 C 4.536884 4.738010 6.817981 3.237488 2.586855 32 H 4.366446 4.291917 7.080402 3.461836 2.324383 33 H 6.505799 6.618164 8.663014 5.036033 4.635533 34 H 7.456265 7.921884 8.758076 5.626990 5.845377 35 H 6.724015 7.476891 7.282869 4.933599 5.519063 36 H 4.691520 5.530201 5.310463 3.317935 3.794193 37 H 4.383882 4.618562 6.377193 4.320437 2.506442 38 H 4.656516 5.191502 5.466377 4.980253 4.105110 39 H 2.911434 3.620229 3.293814 3.950267 3.985190 26 27 28 29 30 26 C 0.000000 27 C 1.386825 0.000000 28 C 2.410056 1.381572 0.000000 29 C 2.790405 2.394718 1.381845 0.000000 30 C 2.410746 2.755099 2.386596 1.381144 0.000000 31 C 1.386137 2.378953 2.753923 2.394051 1.382288 32 H 2.150702 3.376103 3.848333 3.380144 2.140503 33 H 3.397705 3.848778 3.380603 2.148884 1.093706 34 H 3.884012 3.387503 2.151328 1.093608 2.150785 35 H 3.397344 2.146931 1.093745 2.148990 3.380178 36 H 2.151995 1.092973 2.137254 3.378439 3.847960 37 H 2.816112 3.326155 4.457940 5.067118 4.749395 38 H 4.419478 4.477620 5.718088 6.712254 6.679024 39 H 4.815553 5.157153 6.520283 7.436796 7.211451 31 32 33 34 35 31 C 0.000000 32 H 1.094497 0.000000 33 H 2.147578 2.459604 0.000000 34 H 3.387202 4.282454 2.480339 0.000000 35 H 3.847648 4.942070 4.286778 2.480060 0.000000 36 H 3.375763 4.287887 4.941659 4.279979 2.456016 37 H 3.706229 3.952918 5.594755 6.073135 5.145970 38 H 5.649677 6.000075 7.650812 7.701141 6.094384 39 H 6.003670 6.153192 8.138245 8.493399 7.014206 36 37 38 39 36 H 0.000000 37 H 3.285906 0.000000 38 H 3.822202 2.403437 0.000000 39 H 4.568493 3.923499 2.619196 0.000000 Stoichiometry C20H16O3 Framework group C1[X(C20H16O3)] Deg. of freedom 111 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 -1.278756 0.313450 0.760205 2 6 0 -2.488299 -0.549710 0.412422 3 6 0 -2.331018 -1.887468 0.085513 4 6 0 -3.420010 -2.672500 -0.238977 5 6 0 -4.690022 -2.127479 -0.241855 6 6 0 -4.860368 -0.794798 0.079122 7 6 0 -3.766149 -0.014852 0.400913 8 1 0 -3.917161 1.040448 0.646763 9 1 0 -5.861383 -0.354855 0.076671 10 1 0 -5.554181 -2.746430 -0.498528 11 1 0 -3.275598 -3.726171 -0.494062 12 1 0 -1.331450 -2.333635 0.083929 13 6 0 -0.417319 -0.304985 1.837550 14 6 0 0.910440 -0.162238 1.910337 15 6 0 1.759259 0.557471 0.890580 16 6 0 0.928577 1.259739 -0.198658 17 6 0 -0.462882 0.674092 -0.506047 18 1 0 -0.382769 -0.184470 -1.188684 19 6 0 -1.123176 1.855914 -1.201208 20 8 0 -0.537065 3.012047 -0.731493 21 6 0 0.569236 2.720996 0.036263 22 8 0 1.118853 3.533986 0.731640 23 8 0 -2.023259 1.854247 -1.997995 24 1 0 1.529034 1.292760 -1.127552 25 1 0 2.329801 1.333244 1.431825 26 6 0 2.767698 -0.417917 0.271861 27 6 0 2.361562 -1.623905 -0.279435 28 6 0 3.274085 -2.488783 -0.852175 29 6 0 4.615815 -2.159809 -0.884268 30 6 0 5.035262 -0.961885 -0.339656 31 6 0 4.116453 -0.100851 0.230547 32 1 0 4.464854 0.847262 0.651998 33 1 0 6.094496 -0.690429 -0.362607 34 1 0 5.339698 -2.842129 -1.338593 35 1 0 2.932111 -3.434598 -1.282020 36 1 0 1.304892 -1.902793 -0.263323 37 1 0 1.447937 -0.605955 2.752457 38 1 0 -0.941996 -0.833073 2.637785 39 1 0 -1.648841 1.251689 1.218516 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4059880 0.1872439 0.1472432 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1831.0670777808 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 3.93D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/246454/Gau-26976.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.000975 0.001880 -0.001819 Ang= -0.32 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) = -997.432634304 A.U. after 13 cycles NFock= 13 Conv=0.41D-08 -V/T= 2.0091 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.004346489 0.009120729 0.002561543 2 6 -0.001947524 -0.000704286 -0.013937579 3 6 0.017590510 0.000111733 -0.007673124 4 6 0.015311125 -0.000063979 0.008991949 5 6 -0.000729958 0.000054333 0.018443766 6 6 -0.014912896 -0.000254716 0.009309210 7 6 -0.016751230 0.000200824 -0.009266263 8 1 0.003914797 0.000081300 0.001304634 9 1 0.003600194 0.000004576 -0.002484629 10 1 0.000108899 0.000070841 -0.004324705 11 1 -0.003575613 0.000024059 -0.002461767 12 1 -0.003793206 0.000590435 0.001357312 13 6 0.004514618 0.002083534 -0.004961716 14 6 -0.002051006 0.002609616 0.004323141 15 6 0.002671069 0.003986823 -0.004844884 16 6 -0.001937650 -0.000103505 -0.000976796 17 6 0.009050041 -0.011353482 -0.003024750 18 1 -0.006582431 0.003203622 0.001325159 19 6 0.008009180 -0.004365729 0.020652098 20 8 -0.014181109 -0.004658526 -0.004635616 21 6 0.007717367 0.013247906 -0.016039324 22 8 -0.000864950 -0.005954882 0.007636723 23 8 -0.001078757 0.003972875 -0.010016193 24 1 -0.000496407 0.003470261 0.004466761 25 1 0.001090079 -0.003536187 0.002900615 26 6 -0.012797538 0.003266333 -0.002257602 27 6 -0.006335700 0.002555040 0.017597695 28 6 0.009297980 -0.002878651 0.014567455 29 6 0.017935086 -0.005628057 -0.001282994 30 6 0.007421115 -0.003726373 -0.015721644 31 6 -0.009322792 0.002213782 -0.016606091 32 1 0.001459705 0.000057526 0.003842979 33 1 -0.001989603 0.001036066 0.003768749 34 1 -0.004104385 0.001535580 0.000251512 35 1 -0.002577632 0.000655758 -0.003462005 36 1 0.001225947 0.000697587 -0.003859946 37 1 -0.001232997 -0.003386502 0.000345810 38 1 -0.000363723 -0.003837349 -0.000171753 39 1 0.001055882 -0.004398918 0.004362267 ------------------------------------------------------------------- Cartesian Forces: Max 0.020652098 RMS 0.007194416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014705038 RMS 0.003802316 Search for a local minimum. Step number 2 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -4.09D-02 DEPred=-4.31D-02 R= 9.49D-01 TightC=F SS= 1.41D+00 RLast= 3.13D-01 DXNew= 5.0454D-01 9.3995D-01 Trust test= 9.49D-01 RLast= 3.13D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00473 0.00489 0.00517 0.00657 0.00843 Eigenvalues --- 0.00907 0.01276 0.01340 0.01512 0.01786 Eigenvalues --- 0.01857 0.01871 0.02813 0.02814 0.02828 Eigenvalues --- 0.02829 0.02833 0.02835 0.02847 0.02849 Eigenvalues --- 0.02859 0.02860 0.02861 0.02863 0.02864 Eigenvalues --- 0.02865 0.02867 0.02868 0.02958 0.03553 Eigenvalues --- 0.03784 0.04101 0.04789 0.05136 0.05209 Eigenvalues --- 0.05962 0.06060 0.06518 0.06600 0.07544 Eigenvalues --- 0.08411 0.14246 0.15871 0.15993 0.15998 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16001 0.16383 Eigenvalues --- 0.16783 0.18508 0.21091 0.22000 0.22000 Eigenvalues --- 0.22000 0.22000 0.22817 0.23461 0.23477 Eigenvalues --- 0.24911 0.24995 0.24996 0.25010 0.25984 Eigenvalues --- 0.27334 0.28203 0.29158 0.30178 0.30338 Eigenvalues --- 0.30520 0.30938 0.31422 0.31712 0.31939 Eigenvalues --- 0.32000 0.32033 0.32992 0.33225 0.33231 Eigenvalues --- 0.33236 0.33249 0.33261 0.33270 0.33279 Eigenvalues --- 0.33296 0.33308 0.33333 0.33399 0.46537 Eigenvalues --- 0.49768 0.50276 0.50286 0.50500 0.50540 Eigenvalues --- 0.54680 0.56097 0.56116 0.56484 0.56650 Eigenvalues --- 0.56746 0.56898 0.56930 0.62035 0.98796 Eigenvalues --- 0.99248 RFO step: Lambda=-4.16494655D-03 EMin= 4.73137620D-03 Quartic linear search produced a step of 0.41304. Iteration 1 RMS(Cart)= 0.08782614 RMS(Int)= 0.00145758 Iteration 2 RMS(Cart)= 0.00231725 RMS(Int)= 0.00021601 Iteration 3 RMS(Cart)= 0.00000176 RMS(Int)= 0.00021601 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88392 -0.00071 0.00570 -0.01072 -0.00502 2.87889 R2 2.85668 0.00202 0.00612 0.00354 0.00977 2.86645 R3 2.92701 0.00461 0.00774 0.01231 0.01987 2.94688 R4 2.09351 -0.00334 -0.00636 -0.00623 -0.01259 2.08092 R5 2.61930 0.01471 0.03165 -0.00318 0.02848 2.64778 R6 2.61787 0.01345 0.03079 -0.00522 0.02557 2.64344 R7 2.60992 0.01351 0.03042 -0.00500 0.02542 2.63534 R8 2.06854 -0.00397 -0.00684 -0.00772 -0.01455 2.05399 R9 2.61164 0.01448 0.03183 -0.00451 0.02733 2.63897 R10 2.06676 -0.00433 -0.00805 -0.00765 -0.01571 2.05106 R11 2.61034 0.01404 0.03136 -0.00505 0.02631 2.63665 R12 2.06642 -0.00433 -0.00791 -0.00781 -0.01572 2.05071 R13 2.61109 0.01397 0.03091 -0.00457 0.02634 2.63743 R14 2.06628 -0.00435 -0.00816 -0.00762 -0.01578 2.05051 R15 2.06742 -0.00404 -0.00710 -0.00765 -0.01475 2.05267 R16 2.52730 -0.00205 -0.00131 -0.00315 -0.00429 2.52301 R17 2.06538 -0.00344 -0.00849 -0.00334 -0.01183 2.05355 R18 2.85241 0.00081 0.00257 -0.00176 0.00092 2.85333 R19 2.06573 -0.00343 -0.00861 -0.00319 -0.01180 2.05393 R20 2.90898 0.00109 0.00218 -0.00097 0.00110 2.91008 R21 2.08752 -0.00385 -0.00834 -0.00584 -0.01419 2.07333 R22 2.89760 0.00041 0.00970 -0.01082 -0.00112 2.89648 R23 2.91142 0.00325 0.00747 0.00438 0.01148 2.92290 R24 2.87809 0.00152 0.00551 -0.00155 0.00396 2.88204 R25 2.09110 -0.00432 -0.00914 -0.00701 -0.01615 2.07496 R26 2.07830 -0.00544 -0.01236 -0.00752 -0.01988 2.05843 R27 2.87583 0.00057 0.00336 -0.00020 0.00335 2.87917 R28 2.60536 0.01068 0.00965 0.01816 0.02794 2.63330 R29 2.27162 -0.00927 -0.00746 -0.00390 -0.01136 2.26027 R30 2.60348 0.00859 0.00841 0.01302 0.02144 2.62492 R31 2.27285 -0.00848 -0.00677 -0.00361 -0.01039 2.26246 R32 2.62072 0.01426 0.03222 -0.00503 0.02719 2.64791 R33 2.61942 0.01398 0.03152 -0.00486 0.02666 2.64608 R34 2.61079 0.01375 0.03119 -0.00546 0.02573 2.63652 R35 2.06542 -0.00384 -0.00746 -0.00631 -0.01376 2.05166 R36 2.61131 0.01452 0.03177 -0.00434 0.02744 2.63875 R37 2.06688 -0.00436 -0.00815 -0.00766 -0.01580 2.05108 R38 2.60998 0.01426 0.03132 -0.00445 0.02688 2.63686 R39 2.06662 -0.00439 -0.00795 -0.00802 -0.01597 2.05065 R40 2.61215 0.01380 0.03119 -0.00530 0.02588 2.63802 R41 2.06680 -0.00437 -0.00816 -0.00770 -0.01586 2.05094 R42 2.06830 -0.00399 -0.00700 -0.00758 -0.01459 2.05371 A1 1.96348 0.00162 0.00608 -0.00141 0.00471 1.96820 A2 1.94214 0.00134 0.00430 -0.00124 0.00309 1.94523 A3 1.88444 -0.00194 -0.00730 -0.02184 -0.02953 1.85490 A4 1.95812 -0.00238 -0.00668 -0.00488 -0.01176 1.94636 A5 1.81523 0.00198 0.00658 0.04443 0.05127 1.86650 A6 1.89334 -0.00070 -0.00343 -0.01379 -0.01729 1.87605 A7 2.10563 -0.00012 -0.00055 0.00005 -0.00053 2.10510 A8 2.11135 -0.00093 -0.00095 -0.00388 -0.00486 2.10649 A9 2.06615 0.00105 0.00151 0.00395 0.00545 2.07160 A10 2.11126 -0.00072 -0.00102 -0.00287 -0.00390 2.10736 A11 2.09134 -0.00028 -0.00096 -0.00201 -0.00299 2.08834 A12 2.08059 0.00100 0.00198 0.00487 0.00684 2.08743 A13 2.09545 0.00005 0.00024 0.00030 0.00054 2.09599 A14 2.09243 -0.00034 -0.00114 -0.00144 -0.00259 2.08984 A15 2.09531 0.00029 0.00090 0.00115 0.00204 2.09735 A16 2.08669 0.00010 -0.00003 0.00084 0.00081 2.08750 A17 2.09842 -0.00010 -0.00010 -0.00072 -0.00082 2.09760 A18 2.09807 0.00000 0.00013 -0.00011 0.00001 2.09808 A19 2.09560 0.00019 0.00026 0.00087 0.00112 2.09672 A20 2.09504 0.00035 0.00108 0.00167 0.00276 2.09779 A21 2.09254 -0.00054 -0.00134 -0.00254 -0.00387 2.08867 A22 2.11120 -0.00068 -0.00096 -0.00304 -0.00401 2.10720 A23 2.09195 -0.00052 -0.00177 -0.00274 -0.00451 2.08743 A24 2.08003 0.00120 0.00273 0.00578 0.00850 2.08854 A25 2.16623 0.00226 0.00553 0.01189 0.01742 2.18365 A26 2.03299 -0.00280 -0.00697 -0.01368 -0.02077 2.01222 A27 2.08096 0.00051 0.00129 0.00359 0.00477 2.08573 A28 2.18025 0.00171 0.00455 0.00186 0.00650 2.18675 A29 2.07917 0.00033 0.00170 0.00370 0.00534 2.08452 A30 2.02360 -0.00204 -0.00623 -0.00545 -0.01174 2.01186 A31 1.97372 -0.00271 -0.00939 -0.00842 -0.01851 1.95520 A32 1.86949 0.00219 0.00634 0.01413 0.02022 1.88972 A33 1.91680 0.00169 0.00830 0.02413 0.03272 1.94952 A34 1.88075 -0.00077 -0.00341 -0.02436 -0.02757 1.85318 A35 1.93861 0.00170 0.00606 0.01217 0.01820 1.95682 A36 1.88048 -0.00216 -0.00830 -0.01955 -0.02801 1.85246 A37 2.04331 0.00228 0.00806 0.02203 0.03061 2.07392 A38 2.04416 -0.00314 -0.00364 -0.02712 -0.03135 2.01281 A39 1.89101 0.00003 -0.00212 0.00363 0.00192 1.89294 A40 1.75422 0.00197 0.00059 0.01801 0.01880 1.77302 A41 1.91128 -0.00253 -0.00682 -0.03420 -0.04128 1.87000 A42 1.80172 0.00120 0.00311 0.01522 0.01866 1.82038 A43 1.98355 -0.00115 -0.00229 -0.00357 -0.00600 1.97755 A44 1.94339 -0.00048 -0.00328 -0.02446 -0.02812 1.91527 A45 1.90256 -0.00132 -0.00222 -0.00450 -0.00631 1.89624 A46 1.93350 0.00166 0.00755 0.04146 0.04939 1.98289 A47 1.75972 0.00152 -0.00003 0.00246 0.00206 1.76178 A48 1.93298 -0.00013 0.00055 -0.00977 -0.00997 1.92302 A49 1.88719 -0.00048 0.00278 0.00116 0.00390 1.89109 A50 2.24795 0.00656 0.01395 0.01364 0.02740 2.27536 A51 2.14755 -0.00609 -0.01682 -0.01550 -0.03243 2.11512 A52 1.93272 -0.00194 -0.00393 0.00357 -0.00044 1.93229 A53 1.88199 -0.00059 0.00185 -0.00336 -0.00196 1.88003 A54 2.25222 0.00537 0.01317 0.01071 0.02355 2.27577 A55 2.14879 -0.00481 -0.01509 -0.00810 -0.02340 2.12539 A56 2.11879 0.00067 0.00335 -0.00073 0.00262 2.12140 A57 2.10187 -0.00167 -0.00349 -0.00456 -0.00806 2.09381 A58 2.06238 0.00100 0.00015 0.00539 0.00553 2.06790 A59 2.11268 -0.00082 -0.00084 -0.00390 -0.00476 2.10791 A60 2.09342 -0.00040 -0.00113 -0.00288 -0.00405 2.08937 A61 2.07708 0.00122 0.00197 0.00677 0.00869 2.08578 A62 2.09661 0.00027 0.00095 0.00072 0.00167 2.09828 A63 2.09180 -0.00048 -0.00130 -0.00210 -0.00343 2.08837 A64 2.09478 0.00020 0.00035 0.00139 0.00172 2.09650 A65 2.08542 -0.00001 -0.00064 0.00108 0.00043 2.08585 A66 2.09881 0.00001 0.00041 -0.00064 -0.00024 2.09857 A67 2.09895 0.00000 0.00023 -0.00042 -0.00020 2.09875 A68 2.09562 0.00004 0.00023 0.00008 0.00030 2.09592 A69 2.09569 0.00030 0.00066 0.00167 0.00232 2.09801 A70 2.09186 -0.00034 -0.00088 -0.00172 -0.00261 2.08925 A71 2.11366 -0.00049 0.00015 -0.00334 -0.00320 2.11046 A72 2.09025 -0.00072 -0.00271 -0.00295 -0.00565 2.08460 A73 2.07927 0.00121 0.00255 0.00629 0.00885 2.08813 D1 -0.91221 0.00134 0.00381 0.05471 0.05849 -0.85372 D2 2.24187 0.00110 0.00266 0.04362 0.04628 2.28815 D3 1.30212 0.00051 0.00309 0.04602 0.04893 1.35105 D4 -1.82698 0.00028 0.00194 0.03494 0.03672 -1.79027 D5 -2.90515 -0.00078 -0.00313 0.01480 0.01185 -2.89330 D6 0.24893 -0.00101 -0.00428 0.00371 -0.00036 0.24857 D7 2.57413 0.00128 0.00587 -0.01437 -0.00860 2.56552 D8 -0.65155 0.00085 0.00374 0.01092 0.01441 -0.63713 D9 0.36836 0.00010 0.00052 -0.00757 -0.00701 0.36136 D10 -2.85731 -0.00033 -0.00162 0.01771 0.01601 -2.84130 D11 -1.67432 0.00093 0.00394 -0.01484 -0.01065 -1.68497 D12 1.38319 0.00050 0.00180 0.01044 0.01236 1.39556 D13 -2.90964 -0.00001 -0.00276 0.02960 0.02681 -2.88283 D14 -0.71147 0.00093 0.00293 0.06271 0.06548 -0.64599 D15 1.42621 -0.00044 -0.00010 0.03126 0.03132 1.45753 D16 -0.69238 0.00135 0.00359 0.02283 0.02625 -0.66612 D17 1.50579 0.00229 0.00928 0.05594 0.06493 1.57072 D18 -2.63971 0.00092 0.00624 0.02449 0.03077 -2.60894 D19 1.30297 0.00202 0.00578 0.06575 0.07145 1.37442 D20 -2.78205 0.00296 0.01147 0.09886 0.11013 -2.67192 D21 -0.64437 0.00159 0.00844 0.06742 0.07597 -0.56840 D22 -3.13399 -0.00006 -0.00038 -0.00368 -0.00408 -3.13807 D23 0.00871 0.00021 0.00063 0.00548 0.00606 0.01477 D24 -0.00457 0.00016 0.00073 0.00707 0.00782 0.00325 D25 3.13813 0.00043 0.00173 0.01623 0.01796 -3.12709 D26 3.13557 0.00003 0.00028 0.00251 0.00278 3.13835 D27 -0.00320 0.00012 0.00059 0.00589 0.00647 0.00326 D28 0.00619 -0.00019 -0.00083 -0.00831 -0.00916 -0.00297 D29 -3.13259 -0.00011 -0.00052 -0.00493 -0.00547 -3.13806 D30 0.00052 -0.00005 -0.00025 -0.00226 -0.00250 -0.00198 D31 -3.14150 0.00007 0.00025 0.00217 0.00243 -3.13907 D32 3.14101 -0.00032 -0.00125 -0.01136 -0.01264 3.12837 D33 -0.00100 -0.00019 -0.00075 -0.00693 -0.00772 -0.00872 D34 0.00201 -0.00003 -0.00014 -0.00151 -0.00165 0.00036 D35 3.14138 0.00005 0.00023 0.00185 0.00208 -3.13972 D36 -3.13916 -0.00016 -0.00064 -0.00595 -0.00659 3.13744 D37 0.00021 -0.00007 -0.00026 -0.00259 -0.00287 -0.00265 D38 -0.00041 0.00000 0.00004 0.00029 0.00032 -0.00009 D39 3.13872 0.00004 0.00017 0.00177 0.00193 3.14065 D40 -3.13978 -0.00009 -0.00034 -0.00306 -0.00340 3.14000 D41 -0.00065 -0.00005 -0.00020 -0.00159 -0.00179 -0.00245 D42 -0.00377 0.00012 0.00046 0.00473 0.00519 0.00142 D43 3.13503 0.00003 0.00015 0.00136 0.00148 3.13651 D44 3.14029 0.00008 0.00032 0.00325 0.00358 -3.13932 D45 -0.00411 -0.00001 0.00001 -0.00012 -0.00013 -0.00424 D46 -0.07107 -0.00071 -0.00271 0.01116 0.00860 -0.06247 D47 3.09071 -0.00079 -0.00352 0.00393 0.00039 3.09109 D48 -3.12642 -0.00013 -0.00018 -0.01401 -0.01420 -3.14063 D49 0.03536 -0.00020 -0.00099 -0.02124 -0.02242 0.01294 D50 0.10677 0.00034 0.00175 -0.02426 -0.02258 0.08419 D51 2.17614 -0.00077 -0.00373 -0.04998 -0.05426 2.12188 D52 -2.06952 -0.00121 -0.00579 -0.05257 -0.05821 -2.12773 D53 -3.05444 0.00043 0.00263 -0.01714 -0.01450 -3.06894 D54 -0.98506 -0.00067 -0.00285 -0.04287 -0.04618 -1.03124 D55 1.05246 -0.00111 -0.00492 -0.04546 -0.05013 1.00233 D56 -0.46322 -0.00070 -0.00249 0.02710 0.02468 -0.43854 D57 1.62191 0.00135 0.00224 0.04832 0.05029 1.67220 D58 -2.63400 0.00097 0.00240 0.05368 0.05614 -2.57786 D59 -2.52605 -0.00130 -0.00245 0.03055 0.02794 -2.49811 D60 -0.44092 0.00075 0.00228 0.05177 0.05355 -0.38737 D61 1.58636 0.00037 0.00245 0.05713 0.05940 1.64575 D62 1.70117 0.00081 0.00620 0.06209 0.06826 1.76943 D63 -2.49689 0.00287 0.01093 0.08331 0.09387 -2.40302 D64 -0.46961 0.00249 0.01109 0.08866 0.09972 -0.36989 D65 0.91848 -0.00142 -0.00403 -0.03885 -0.04237 0.87610 D66 -2.24221 -0.00130 -0.00363 -0.03280 -0.03594 -2.27815 D67 -1.27795 -0.00039 -0.00226 -0.05452 -0.05699 -1.33494 D68 1.84455 -0.00027 -0.00185 -0.04847 -0.05055 1.79400 D69 2.94910 0.00088 0.00340 -0.02006 -0.01693 2.93216 D70 -0.21159 0.00101 0.00381 -0.01401 -0.01050 -0.22209 D71 0.77449 0.00055 0.00277 -0.02630 -0.02354 0.75095 D72 -1.42890 0.00074 0.00280 -0.02454 -0.02150 -1.45040 D73 2.80729 -0.00060 -0.00085 -0.03168 -0.03232 2.77497 D74 -1.45937 0.00159 0.00195 -0.01958 -0.01812 -1.47749 D75 2.62042 0.00177 0.00197 -0.01783 -0.01609 2.60434 D76 0.57343 0.00044 -0.00168 -0.02496 -0.02690 0.54653 D77 2.93500 0.00020 0.00037 -0.03356 -0.03334 2.90166 D78 0.73161 0.00038 0.00040 -0.03181 -0.03131 0.70030 D79 -1.31538 -0.00096 -0.00326 -0.03894 -0.04212 -1.35750 D80 -2.75397 -0.00168 -0.00714 0.00867 0.00170 -2.75227 D81 0.40818 -0.00062 -0.00047 0.04955 0.04956 0.45775 D82 -0.52066 0.00084 0.00144 0.03419 0.03572 -0.48495 D83 2.64149 0.00189 0.00811 0.07507 0.08358 2.72507 D84 1.45350 -0.00085 -0.00472 0.00821 0.00358 1.45709 D85 -1.66753 0.00021 0.00195 0.04908 0.05145 -1.61608 D86 1.61456 -0.00046 -0.00258 0.01181 0.00911 1.62367 D87 -1.49345 0.00034 0.00141 0.03595 0.03754 -1.45591 D88 -0.47732 0.00062 0.00098 0.01650 0.01751 -0.45981 D89 2.69785 0.00142 0.00497 0.04064 0.04594 2.74379 D90 -2.52469 -0.00203 -0.00785 -0.02827 -0.03610 -2.56079 D91 0.65048 -0.00123 -0.00387 -0.00414 -0.00767 0.64281 D92 0.16172 0.00000 0.00015 0.00757 0.00770 0.16942 D93 -3.01109 -0.00046 -0.00305 -0.01421 -0.01630 -3.02739 D94 0.23786 -0.00069 -0.00087 -0.02810 -0.02901 0.20885 D95 -2.92280 -0.00152 -0.00696 -0.06574 -0.07123 -2.99403 D96 3.12527 -0.00020 -0.00082 -0.00521 -0.00601 3.11926 D97 -0.01795 -0.00060 -0.00240 -0.01923 -0.02156 -0.03951 D98 0.00235 -0.00029 -0.00117 -0.01102 -0.01221 -0.00986 D99 -3.14087 -0.00069 -0.00275 -0.02504 -0.02776 3.11456 D100 -3.12660 0.00011 0.00041 0.00316 0.00361 -3.12299 D101 0.01142 0.00015 0.00056 0.00438 0.00495 0.01637 D102 -0.00349 0.00023 0.00084 0.00895 0.00982 0.00633 D103 3.13453 0.00027 0.00099 0.01017 0.01117 -3.13749 D104 -0.00081 0.00021 0.00098 0.00748 0.00844 0.00763 D105 -3.14072 -0.00008 -0.00034 -0.00242 -0.00277 3.13970 D106 -3.14080 0.00061 0.00254 0.02138 0.02397 -3.11682 D107 0.00249 0.00032 0.00123 0.01148 0.01276 0.01524 D108 0.00034 -0.00006 -0.00042 -0.00156 -0.00199 -0.00165 D109 -3.13982 -0.00024 -0.00108 -0.00801 -0.00910 3.13426 D110 3.14024 0.00023 0.00089 0.00836 0.00928 -3.13367 D111 0.00008 0.00005 0.00023 0.00191 0.00216 0.00224 D112 -0.00146 0.00000 0.00010 -0.00049 -0.00040 -0.00186 D113 -3.13826 -0.00017 -0.00060 -0.00656 -0.00717 3.13775 D114 3.13870 0.00018 0.00076 0.00596 0.00672 -3.13777 D115 0.00190 0.00000 0.00006 -0.00011 -0.00006 0.00184 D116 0.00310 -0.00009 -0.00032 -0.00333 -0.00364 -0.00054 D117 -3.13494 -0.00012 -0.00045 -0.00453 -0.00496 -3.13990 D118 3.13991 0.00009 0.00039 0.00273 0.00311 -3.14016 D119 0.00187 0.00005 0.00025 0.00154 0.00180 0.00366 Item Value Threshold Converged? Maximum Force 0.014705 0.000450 NO RMS Force 0.003802 0.000300 NO Maximum Displacement 0.370680 0.001800 NO RMS Displacement 0.088113 0.001200 NO Predicted change in Energy=-4.720488D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025278 0.003690 0.062227 2 6 0 -0.074212 0.012842 1.584858 3 6 0 1.106873 0.071855 2.336365 4 6 0 1.065419 0.076160 3.730306 5 6 0 -0.161905 0.023715 4.394452 6 6 0 -1.343815 -0.033340 3.655146 7 6 0 -1.298174 -0.037793 2.260232 8 1 0 -2.222752 -0.087184 1.692255 9 1 0 -2.302671 -0.075258 4.161346 10 1 0 -0.195988 0.028737 5.479093 11 1 0 1.990262 0.124651 4.296298 12 1 0 2.065875 0.125388 1.827590 13 6 0 0.863718 1.094980 -0.503134 14 6 0 1.585794 0.994741 -1.621661 15 6 0 1.703417 -0.244726 -2.475909 16 6 0 0.789386 -1.379064 -1.976645 17 6 0 0.372911 -1.400368 -0.487192 18 1 0 1.116098 -1.854215 0.167188 19 6 0 -0.875559 -2.271522 -0.548409 20 8 0 -1.427274 -2.158581 -1.823027 21 6 0 -0.562864 -1.482166 -2.674326 22 8 0 -0.896847 -1.143396 -3.772998 23 8 0 -1.409498 -2.921004 0.302292 24 1 0 1.278383 -2.338816 -2.189735 25 1 0 1.359938 0.001440 -3.488421 26 6 0 3.160524 -0.698308 -2.618833 27 6 0 3.992820 -0.853782 -1.502362 28 6 0 5.308943 -1.293038 -1.648736 29 6 0 5.818482 -1.576011 -2.917645 30 6 0 5.001097 -1.418092 -4.037462 31 6 0 3.683495 -0.982378 -3.886309 32 1 0 3.052780 -0.863404 -4.763309 33 1 0 5.386593 -1.631368 -5.029334 34 1 0 6.844188 -1.911154 -3.032417 35 1 0 5.938277 -1.405379 -0.771597 36 1 0 3.615753 -0.614966 -0.512660 37 1 0 2.155633 1.852934 -1.968257 38 1 0 0.845348 2.036345 0.039445 39 1 0 -1.050136 0.214827 -0.280801 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523445 0.000000 3 C 2.541282 1.401144 0.000000 4 C 3.827489 2.430167 1.394564 0.000000 5 C 4.334426 2.810984 2.418230 1.396483 0.000000 6 C 3.827399 2.429016 2.784981 2.412892 1.395256 7 C 2.540318 1.398849 2.408748 2.785798 2.418633 8 H 2.737544 2.153547 3.395081 3.872002 3.400185 9 H 4.689940 3.407651 3.870037 3.398934 2.155693 10 H 5.419613 3.896171 3.402358 2.156769 1.085187 11 H 4.690884 3.409760 2.150465 1.085373 2.156768 12 H 2.739386 2.156746 1.086923 2.150270 3.400312 13 C 1.516859 2.531885 3.027980 4.358978 5.117212 14 C 2.532431 3.741858 4.092316 5.455101 6.339634 15 C 3.080946 4.440285 4.859431 6.247168 7.124138 16 C 2.594741 3.920141 4.561581 5.896029 6.592695 17 C 1.559421 2.547640 3.267815 4.521835 5.113168 18 H 2.183017 2.629169 2.900890 4.052743 4.798925 19 C 2.504484 3.226655 4.212288 5.252276 5.496298 20 O 3.192990 4.261400 5.356985 6.484372 6.709741 21 C 3.159982 4.540317 5.505454 6.789624 7.238513 22 O 4.096875 5.542584 6.543397 7.850947 8.283087 23 O 3.244615 3.469209 4.407582 5.182613 5.193614 24 H 3.501170 4.648371 5.130919 6.397214 7.141954 25 H 3.811289 5.272103 5.830706 7.225118 8.028461 26 C 4.222584 5.351660 5.418914 6.730589 7.793974 27 C 4.396397 5.179064 4.890943 6.067560 7.266647 28 C 5.750026 6.414031 5.949904 6.986865 8.257369 29 C 6.747193 7.584248 7.247023 8.337657 9.580758 30 C 6.640282 7.708230 7.616469 8.835189 9.991625 31 C 5.506202 6.711519 6.817042 8.123278 9.185333 32 H 5.788962 7.130575 7.420690 8.773476 9.746065 33 H 7.608268 8.733347 8.687376 9.915618 11.060420 34 H 7.773866 8.537285 8.103883 9.114713 10.391700 35 H 6.184232 6.611675 5.931620 6.797561 8.120505 36 H 3.737691 4.290637 3.857869 4.998462 6.225622 37 H 3.506984 4.580696 4.775135 6.067875 7.014350 38 H 2.211379 2.707112 3.033720 4.184879 4.902176 39 H 1.101173 2.115162 3.394509 4.536935 4.762717 6 7 8 9 10 6 C 0.000000 7 C 1.395668 0.000000 8 H 2.151365 1.086224 0.000000 9 H 1.085081 2.150501 2.470413 0.000000 10 H 2.155955 3.402985 4.296667 2.487043 0.000000 11 H 3.398839 3.871145 4.957359 4.299704 2.487548 12 H 3.871839 3.395678 4.296024 4.956901 4.296375 13 C 4.841239 3.686888 3.967813 5.757851 6.168216 14 C 6.122438 4.944945 5.163102 7.050406 7.384349 15 C 6.849828 5.611007 5.728282 7.754393 8.183188 16 C 6.170785 4.909994 4.919630 6.995403 7.651202 17 C 4.687737 3.492488 3.634819 5.524813 6.161375 18 H 4.640325 3.675450 4.073837 5.550313 5.786486 19 C 4.785248 3.613393 3.406881 5.389065 6.487201 20 O 5.876563 4.602978 4.157003 6.396818 7.721488 21 C 6.539969 5.193915 4.875267 7.192547 8.300341 22 O 7.523917 6.146811 5.722115 8.128412 9.352341 23 O 4.425443 3.486951 3.259435 4.877328 6.080530 24 H 6.808360 5.633432 5.691892 7.634387 8.160269 25 H 7.638196 6.333570 6.299438 8.481717 9.101536 26 C 7.752037 6.642405 6.923772 8.729578 8.796089 27 C 7.466772 6.543513 7.030404 8.503934 8.189363 28 C 8.600999 7.778795 8.327228 9.652808 9.102598 29 C 9.842759 8.934389 9.387716 10.877385 10.452477 30 C 10.067356 9.013711 9.315845 11.062038 10.939279 31 C 9.113071 7.968013 8.173464 10.070840 10.187419 32 H 9.533595 8.303166 8.373056 10.437984 10.782264 33 H 11.102805 10.018151 10.269683 12.083661 12.014499 34 H 10.737461 9.890382 10.385508 11.780737 11.214858 35 H 8.631767 7.964201 8.626158 9.696205 8.874515 36 H 6.504323 5.671749 6.263254 7.560778 7.130556 37 H 6.886714 5.777867 6.027741 7.820898 8.020027 38 H 4.706307 3.718687 4.080980 5.599908 5.891064 39 H 3.954683 2.565578 2.314992 4.624464 5.825854 11 12 13 14 15 11 H 0.000000 12 H 2.469866 0.000000 13 C 5.024458 2.795990 0.000000 14 C 5.995238 3.589371 1.335119 0.000000 15 C 6.788336 4.334566 2.528191 1.509918 0.000000 16 C 6.561485 4.285441 2.880565 2.528879 1.539948 17 C 5.274778 3.248426 2.543208 2.914559 2.657207 18 H 4.661505 2.752788 3.034926 3.396637 3.149818 19 C 6.117660 4.476894 3.789521 4.228309 3.804507 20 O 7.371488 5.544872 4.192424 4.366070 3.726972 21 C 7.595388 5.455433 3.659357 3.443821 2.589722 22 O 8.663537 6.461743 4.336119 3.919616 3.041615 23 O 6.065185 4.866749 4.684479 5.292109 4.956924 24 H 6.974530 4.778215 3.848055 3.395558 2.155867 25 H 7.811167 5.364111 3.217764 2.126605 1.097159 26 C 7.061573 4.652678 3.601025 2.518043 1.532750 27 C 6.212248 3.969946 3.819347 3.037276 2.561271 28 C 6.954632 4.961276 5.174462 4.369954 3.844865 29 C 8.341971 6.284431 6.124846 5.118983 4.347552 30 C 8.994261 6.737707 5.993739 4.829301 3.832744 31 C 8.428974 6.040901 4.869542 3.665785 2.540486 32 H 9.175057 6.737332 5.174587 3.933790 2.726856 33 H 10.078992 7.818617 6.955275 5.740623 4.691326 34 H 9.023034 7.113329 7.155426 6.171318 5.432698 35 H 6.603891 4.908617 5.663481 5.042548 4.710184 36 H 5.129847 2.902933 3.240016 2.818115 2.765583 37 H 6.500689 4.171442 2.095263 1.086895 2.205082 38 H 4.804810 2.887717 1.086691 2.095822 3.502367 39 H 5.495634 3.763355 2.118240 3.058480 3.551301 16 17 18 19 20 16 C 0.000000 17 C 1.546731 0.000000 18 H 2.220029 1.089273 0.000000 19 C 2.368202 1.523592 2.157063 0.000000 20 O 2.354745 2.366433 3.243814 1.393483 0.000000 21 C 1.525112 2.380320 3.321375 2.289188 1.389047 22 O 2.475036 3.531974 4.481325 3.416298 2.261491 23 O 3.522246 2.472366 2.744982 1.196081 2.258004 24 H 1.098020 2.144578 2.411692 2.708864 2.736337 25 H 2.125274 3.456395 4.106871 4.336758 3.899716 26 C 2.549143 3.578767 3.643860 4.801211 4.879918 27 C 3.280680 3.799088 3.473297 5.159566 5.584152 28 C 4.532253 5.071993 4.603525 6.357374 6.793832 29 C 5.120163 5.965919 5.630808 7.134928 7.351092 30 C 4.689030 5.833081 5.741297 6.887446 6.839298 31 C 3.489993 4.763264 4.876727 5.795554 5.635650 32 H 3.626893 5.074959 5.389085 5.931275 5.513042 33 H 5.524208 6.769152 6.729831 7.726773 7.548983 34 H 6.169149 6.972553 6.561381 8.117552 8.363069 35 H 5.288092 5.572631 4.933172 6.872290 7.478246 36 H 3.273446 3.336695 2.871621 4.787206 5.434329 37 H 3.508919 3.994450 4.402694 5.311801 5.380573 38 H 3.966456 3.508781 3.902062 4.675982 5.121622 39 H 2.966516 2.162525 3.028894 2.506795 2.855478 21 22 23 24 25 21 C 0.000000 22 O 1.197243 0.000000 23 O 3.412813 4.475565 0.000000 24 H 2.087790 2.944041 3.711312 0.000000 25 H 2.561447 2.546510 5.529915 2.677693 0.000000 26 C 3.805408 4.241752 5.861608 2.533348 2.118476 27 C 4.745801 5.398936 6.059308 3.169539 3.407038 28 C 5.963700 6.560999 7.182912 4.199017 4.544750 29 C 6.386672 6.783393 8.026250 4.660925 4.763691 30 C 5.728866 5.910257 7.885932 4.256810 3.946461 31 C 4.444127 4.584572 6.873226 3.240811 2.554434 32 H 4.221327 4.081503 7.057333 3.456676 2.288888 33 H 6.400341 6.426361 8.733627 5.043927 4.610252 34 H 7.428101 7.814188 8.958984 5.645458 5.826058 35 H 6.774298 7.469670 7.578928 4.959540 5.506493 36 H 4.783898 5.592191 5.588837 3.353735 3.784681 37 H 4.360236 4.642490 6.376208 4.288285 2.524293 38 H 4.661280 5.261247 5.452405 4.929381 4.105055 39 H 2.974252 3.750160 3.209762 3.948053 4.017812 26 27 28 29 30 26 C 0.000000 27 C 1.401213 0.000000 28 C 2.431151 1.395188 0.000000 29 C 2.815029 2.420265 1.396365 0.000000 30 C 2.432757 2.786001 2.411726 1.395366 0.000000 31 C 1.400246 2.407369 2.783042 2.418445 1.395983 32 H 2.153519 3.393751 3.869809 3.400499 2.151853 33 H 3.411231 3.871276 3.398374 2.156113 1.085313 34 H 3.900183 3.404321 2.157225 1.085157 2.156435 35 H 3.410007 2.150135 1.085382 2.156151 3.397697 36 H 2.156419 1.085689 2.148800 3.399937 3.871488 37 H 2.818136 3.304335 4.465713 5.106413 4.803945 38 H 4.461481 4.542751 5.818799 6.820964 6.769384 39 H 4.902027 5.297692 6.677034 7.572183 7.307280 31 32 33 34 35 31 C 0.000000 32 H 1.086778 0.000000 33 H 2.151333 2.471279 0.000000 34 H 3.403195 4.297504 2.488080 0.000000 35 H 3.868385 4.955159 4.299274 2.487526 0.000000 36 H 3.394273 4.294960 4.956742 4.295587 2.466966 37 H 3.748637 3.999460 5.652402 6.106008 5.133907 38 H 5.707829 6.028909 7.730947 7.810580 6.200096 39 H 6.069617 6.171659 8.209049 8.626212 7.190540 36 37 38 39 36 H 0.000000 37 H 3.215780 0.000000 38 H 3.874199 2.404445 0.000000 39 H 4.744770 3.975910 2.648272 0.000000 Stoichiometry C20H16O3 Framework group C1[X(C20H16O3)] Deg. of freedom 111 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 -1.330310 0.288011 0.750889 2 6 0 -2.549819 -0.550711 0.390019 3 6 0 -2.414858 -1.911394 0.084190 4 6 0 -3.528805 -2.680718 -0.250579 5 6 0 -4.797848 -2.098732 -0.282012 6 6 0 -4.943047 -0.744941 0.022795 7 6 0 -3.825745 0.021744 0.357038 8 1 0 -3.946916 1.076110 0.588361 9 1 0 -5.924508 -0.282733 0.000470 10 1 0 -5.665925 -2.696389 -0.540625 11 1 0 -3.405826 -3.733909 -0.482311 12 1 0 -1.432526 -2.375362 0.118249 13 6 0 -0.456704 -0.368518 1.802860 14 6 0 0.871808 -0.257849 1.876022 15 6 0 1.742098 0.475039 0.883388 16 6 0 0.909207 1.200455 -0.189693 17 6 0 -0.507653 0.673209 -0.516648 18 1 0 -0.512461 -0.155096 -1.224040 19 6 0 -1.137001 1.908215 -1.149113 20 8 0 -0.494074 3.036223 -0.643109 21 6 0 0.631431 2.674469 0.086153 22 8 0 1.247311 3.472334 0.732291 23 8 0 -2.061264 2.007498 -1.901769 24 1 0 1.478327 1.202819 -1.128706 25 1 0 2.294674 1.255698 1.420964 26 6 0 2.799437 -0.447734 0.267070 27 6 0 2.457323 -1.690497 -0.282381 28 6 0 3.428970 -2.506114 -0.863088 29 6 0 4.763221 -2.095589 -0.895907 30 6 0 5.116876 -0.863095 -0.345515 31 6 0 4.140963 -0.048125 0.230841 32 1 0 4.424240 0.911092 0.655979 33 1 0 6.151102 -0.534432 -0.361680 34 1 0 5.520247 -2.732765 -1.341423 35 1 0 3.144031 -3.466127 -1.281706 36 1 0 1.427284 -2.031303 -0.242486 37 1 0 1.402672 -0.730437 2.698328 38 1 0 -0.991057 -0.919044 2.572460 39 1 0 -1.716393 1.220703 1.190897 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4103855 0.1807635 0.1426825 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1818.3374828710 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 4.36D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/246454/Gau-26976.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999949 -0.009891 0.001562 0.001544 Ang= -1.16 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) = -997.437742059 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.001285348 0.002731382 0.001521764 2 6 0.000947239 0.000571802 -0.000319917 3 6 -0.000204162 0.000011626 0.001099223 4 6 -0.000794811 -0.000068040 -0.000588560 5 6 -0.000146681 -0.000001742 -0.000986348 6 6 0.000991859 -0.000047640 -0.000341562 7 6 0.000429934 -0.000307636 0.000454530 8 1 -0.000587412 -0.000082198 -0.000400196 9 1 -0.000891492 -0.000005937 0.000510455 10 1 -0.000033386 0.000000998 0.000967500 11 1 0.000823910 0.000034391 0.000603761 12 1 0.000567853 0.000053110 -0.000474989 13 6 -0.001578955 -0.001989719 -0.001022604 14 6 0.000345251 -0.001630332 0.000259184 15 6 0.001773258 0.000972833 -0.000635789 16 6 -0.000627922 -0.000262535 0.003203986 17 6 -0.001006174 -0.002405831 -0.004607325 18 1 0.001424542 -0.000642562 0.000159274 19 6 0.000514380 0.001549370 0.003920741 20 8 -0.002727714 0.000636451 -0.001890558 21 6 0.002018709 -0.003337655 -0.001563293 22 8 0.000757459 0.001372756 0.000543871 23 8 0.000630374 -0.000575299 0.000246806 24 1 0.000168302 -0.000675732 -0.000812677 25 1 -0.001228587 0.000937581 -0.000521600 26 6 -0.000830393 0.000865632 0.000486825 27 6 0.000491911 -0.000176807 -0.000460752 28 6 -0.000414760 0.000308292 -0.000839173 29 6 -0.001020607 0.000300986 0.000132933 30 6 -0.000465167 0.000106753 0.000956848 31 6 0.000186582 -0.000487065 0.000262892 32 1 -0.000441878 0.000136429 -0.000594799 33 1 0.000417247 -0.000147225 -0.000905063 34 1 0.000904878 -0.000378180 -0.000073536 35 1 0.000662998 -0.000200429 0.000796353 36 1 -0.000700354 0.000323010 0.000789651 37 1 0.000901887 0.000738866 0.000366320 38 1 -0.000169518 0.000845616 0.000396387 39 1 0.000196748 0.000924679 -0.000640564 ------------------------------------------------------------------- Cartesian Forces: Max 0.004607325 RMS 0.001119162 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 0.003275236 RMS 0.000557809 Search for a local minimum. Step number 3 out of a maximum of 234 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -5.11D-03 DEPred=-4.72D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-01 DXNew= 8.4853D-01 1.2511D+00 Trust test= 1.08D+00 RLast= 4.17D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00466 0.00487 0.00516 0.00632 0.00828 Eigenvalues --- 0.00908 0.01278 0.01345 0.01484 0.01795 Eigenvalues --- 0.01862 0.01877 0.02810 0.02813 0.02828 Eigenvalues --- 0.02829 0.02833 0.02836 0.02847 0.02849 Eigenvalues --- 0.02859 0.02860 0.02861 0.02863 0.02864 Eigenvalues --- 0.02866 0.02867 0.02868 0.02969 0.03537 Eigenvalues --- 0.03838 0.04048 0.04754 0.05187 0.05378 Eigenvalues --- 0.05852 0.06138 0.06336 0.06456 0.07536 Eigenvalues --- 0.08780 0.14410 0.15897 0.15956 0.15999 Eigenvalues --- 0.15999 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16016 0.16305 Eigenvalues --- 0.16849 0.18381 0.21158 0.21999 0.22000 Eigenvalues --- 0.22000 0.22002 0.22947 0.23420 0.23485 Eigenvalues --- 0.24726 0.24965 0.24997 0.25097 0.26157 Eigenvalues --- 0.27214 0.28003 0.29204 0.30201 0.30307 Eigenvalues --- 0.30559 0.30948 0.31422 0.31766 0.31960 Eigenvalues --- 0.32028 0.32161 0.33225 0.33227 0.33235 Eigenvalues --- 0.33249 0.33260 0.33265 0.33278 0.33294 Eigenvalues --- 0.33307 0.33333 0.33385 0.33872 0.44524 Eigenvalues --- 0.49739 0.50400 0.50409 0.50571 0.50619 Eigenvalues --- 0.54644 0.56080 0.56115 0.56481 0.56633 Eigenvalues --- 0.56742 0.56894 0.56931 0.59091 0.98817 Eigenvalues --- 0.99244 RFO step: Lambda=-7.59466589D-04 EMin= 4.66140847D-03 Quartic linear search produced a step of -0.03296. Iteration 1 RMS(Cart)= 0.02833063 RMS(Int)= 0.00033257 Iteration 2 RMS(Cart)= 0.00047660 RMS(Int)= 0.00015826 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00015826 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87889 0.00048 0.00017 0.00120 0.00137 2.88026 R2 2.86645 -0.00160 -0.00032 -0.00503 -0.00530 2.86115 R3 2.94688 0.00297 -0.00065 0.01249 0.01184 2.95871 R4 2.08092 0.00019 0.00042 -0.00054 -0.00012 2.08079 R5 2.64778 0.00065 -0.00094 0.00396 0.00302 2.65080 R6 2.64344 0.00025 -0.00084 0.00301 0.00217 2.64561 R7 2.63534 0.00006 -0.00084 0.00266 0.00182 2.63716 R8 2.05399 0.00073 0.00048 0.00081 0.00129 2.05527 R9 2.63897 0.00008 -0.00090 0.00280 0.00190 2.64087 R10 2.05106 0.00102 0.00052 0.00154 0.00206 2.05312 R11 2.63665 -0.00014 -0.00087 0.00232 0.00146 2.63811 R12 2.05071 0.00097 0.00052 0.00140 0.00192 2.05262 R13 2.63743 0.00010 -0.00087 0.00276 0.00189 2.63932 R14 2.05051 0.00103 0.00052 0.00156 0.00208 2.05259 R15 2.05267 0.00071 0.00049 0.00075 0.00124 2.05390 R16 2.52301 -0.00023 0.00014 -0.00139 -0.00118 2.52183 R17 2.05355 0.00093 0.00039 0.00161 0.00200 2.05555 R18 2.85333 -0.00069 -0.00003 -0.00227 -0.00228 2.85105 R19 2.05393 0.00094 0.00039 0.00163 0.00202 2.05595 R20 2.91008 0.00151 -0.00004 0.00638 0.00629 2.91637 R21 2.07333 0.00108 0.00047 0.00195 0.00242 2.07575 R22 2.89648 -0.00138 0.00004 -0.00434 -0.00430 2.89217 R23 2.92290 -0.00158 -0.00038 -0.00364 -0.00426 2.91864 R24 2.88204 -0.00103 -0.00013 -0.00193 -0.00194 2.88010 R25 2.07496 0.00082 0.00053 0.00104 0.00157 2.07653 R26 2.05843 0.00133 0.00066 0.00221 0.00286 2.06129 R27 2.87917 -0.00060 -0.00011 -0.00299 -0.00326 2.87592 R28 2.63330 0.00328 -0.00092 0.00832 0.00742 2.64073 R29 2.26027 0.00021 0.00037 -0.00084 -0.00046 2.25980 R30 2.62492 0.00142 -0.00071 0.00516 0.00464 2.62956 R31 2.26246 -0.00032 0.00034 -0.00126 -0.00092 2.26154 R32 2.64791 0.00008 -0.00090 0.00285 0.00196 2.64987 R33 2.64608 0.00011 -0.00088 0.00285 0.00197 2.64805 R34 2.63652 0.00009 -0.00085 0.00271 0.00186 2.63839 R35 2.05166 0.00103 0.00045 0.00175 0.00220 2.05386 R36 2.63875 0.00003 -0.00090 0.00274 0.00184 2.64058 R37 2.05108 0.00105 0.00052 0.00163 0.00215 2.05323 R38 2.63686 0.00014 -0.00089 0.00288 0.00199 2.63885 R39 2.05065 0.00098 0.00053 0.00142 0.00194 2.05259 R40 2.63802 -0.00001 -0.00085 0.00257 0.00171 2.63974 R41 2.05094 0.00100 0.00052 0.00149 0.00201 2.05296 R42 2.05371 0.00075 0.00048 0.00087 0.00135 2.05507 A1 1.96820 -0.00019 -0.00016 -0.00252 -0.00260 1.96559 A2 1.94523 0.00012 -0.00010 -0.00194 -0.00205 1.94318 A3 1.85490 0.00039 0.00097 0.00519 0.00616 1.86106 A4 1.94636 -0.00030 0.00039 -0.00183 -0.00152 1.94484 A5 1.86650 -0.00014 -0.00169 -0.00141 -0.00313 1.86337 A6 1.87605 0.00017 0.00057 0.00323 0.00383 1.87987 A7 2.10510 0.00064 0.00002 0.00230 0.00231 2.10741 A8 2.10649 -0.00037 0.00016 -0.00194 -0.00179 2.10470 A9 2.07160 -0.00026 -0.00018 -0.00036 -0.00054 2.07105 A10 2.10736 0.00001 0.00013 -0.00012 0.00002 2.10738 A11 2.08834 -0.00016 0.00010 -0.00132 -0.00122 2.08713 A12 2.08743 0.00015 -0.00023 0.00142 0.00120 2.08862 A13 2.09599 0.00003 -0.00002 0.00011 0.00009 2.09608 A14 2.08984 0.00008 0.00009 0.00027 0.00036 2.09020 A15 2.09735 -0.00010 -0.00007 -0.00038 -0.00045 2.09690 A16 2.08750 0.00006 -0.00003 0.00011 0.00008 2.08758 A17 2.09760 -0.00003 0.00003 -0.00006 -0.00003 2.09757 A18 2.09808 -0.00004 0.00000 -0.00005 -0.00005 2.09803 A19 2.09672 0.00006 -0.00004 0.00014 0.00011 2.09683 A20 2.09779 -0.00006 -0.00009 0.00001 -0.00008 2.09771 A21 2.08867 0.00001 0.00013 -0.00015 -0.00002 2.08864 A22 2.10720 0.00010 0.00013 0.00012 0.00026 2.10745 A23 2.08743 -0.00009 0.00015 -0.00083 -0.00069 2.08675 A24 2.08854 -0.00002 -0.00028 0.00071 0.00042 2.08896 A25 2.18365 0.00056 -0.00057 0.00441 0.00375 2.18741 A26 2.01222 -0.00031 0.00068 -0.00314 -0.00245 2.00977 A27 2.08573 -0.00022 -0.00016 -0.00054 -0.00069 2.08504 A28 2.18675 0.00000 -0.00021 0.00227 0.00196 2.18871 A29 2.08452 -0.00039 -0.00018 -0.00273 -0.00286 2.08166 A30 2.01186 0.00039 0.00039 0.00046 0.00090 2.01276 A31 1.95520 0.00027 0.00061 0.00186 0.00232 1.95752 A32 1.88972 -0.00030 -0.00067 -0.00091 -0.00152 1.88820 A33 1.94952 -0.00024 -0.00108 -0.00292 -0.00396 1.94556 A34 1.85318 0.00003 0.00091 -0.00149 -0.00055 1.85264 A35 1.95682 -0.00040 -0.00060 -0.00281 -0.00334 1.95347 A36 1.85246 0.00067 0.00092 0.00670 0.00760 1.86006 A37 2.07392 -0.00038 -0.00101 0.00437 0.00321 2.07714 A38 2.01281 -0.00051 0.00103 -0.00535 -0.00427 2.00854 A39 1.89294 0.00039 -0.00006 -0.00180 -0.00186 1.89108 A40 1.77302 0.00062 -0.00062 0.00757 0.00698 1.78000 A41 1.87000 0.00021 0.00136 0.00153 0.00292 1.87292 A42 1.82038 -0.00031 -0.00061 -0.00720 -0.00787 1.81251 A43 1.97755 0.00006 0.00020 0.00697 0.00715 1.98469 A44 1.91527 0.00023 0.00093 -0.00364 -0.00271 1.91255 A45 1.89624 -0.00068 0.00021 -0.00768 -0.00735 1.88889 A46 1.98289 -0.00059 -0.00163 -0.00631 -0.00790 1.97499 A47 1.76178 0.00096 -0.00007 0.01008 0.00985 1.77163 A48 1.92302 0.00003 0.00033 0.00128 0.00164 1.92466 A49 1.89109 -0.00041 -0.00013 -0.00079 -0.00124 1.88984 A50 2.27536 -0.00029 -0.00090 0.00179 0.00086 2.27622 A51 2.11512 0.00074 0.00107 0.00054 0.00158 2.11670 A52 1.93229 -0.00132 0.00001 -0.00058 -0.00035 1.93194 A53 1.88003 0.00059 0.00006 0.00786 0.00692 1.88695 A54 2.27577 -0.00147 -0.00078 -0.00386 -0.00606 2.26971 A55 2.12539 0.00097 0.00077 0.00148 0.00083 2.12622 A56 2.12140 -0.00059 -0.00009 -0.00208 -0.00217 2.11923 A57 2.09381 0.00026 0.00027 0.00021 0.00046 2.09428 A58 2.06790 0.00033 -0.00018 0.00180 0.00162 2.06952 A59 2.10791 -0.00012 0.00016 -0.00085 -0.00069 2.10722 A60 2.08937 -0.00034 0.00013 -0.00250 -0.00237 2.08700 A61 2.08578 0.00046 -0.00029 0.00334 0.00305 2.08883 A62 2.09828 -0.00014 -0.00006 -0.00045 -0.00050 2.09778 A63 2.08837 0.00017 0.00011 0.00061 0.00073 2.08909 A64 2.09650 -0.00003 -0.00006 -0.00015 -0.00020 2.09629 A65 2.08585 0.00018 -0.00001 0.00077 0.00076 2.08661 A66 2.09857 -0.00012 0.00001 -0.00054 -0.00053 2.09804 A67 2.09875 -0.00006 0.00001 -0.00023 -0.00022 2.09853 A68 2.09592 0.00005 -0.00001 0.00023 0.00022 2.09615 A69 2.09801 -0.00007 -0.00008 -0.00020 -0.00028 2.09773 A70 2.08925 0.00003 0.00009 -0.00003 0.00006 2.08931 A71 2.11046 -0.00030 0.00011 -0.00150 -0.00139 2.10906 A72 2.08460 0.00012 0.00019 -0.00004 0.00014 2.08474 A73 2.08813 0.00018 -0.00029 0.00154 0.00125 2.08938 D1 -0.85372 0.00025 -0.00193 0.03051 0.02859 -0.82514 D2 2.28815 0.00040 -0.00153 0.03694 0.03542 2.32357 D3 1.35105 -0.00022 -0.00161 0.02447 0.02284 1.37389 D4 -1.79027 -0.00007 -0.00121 0.03090 0.02968 -1.76059 D5 -2.89330 0.00028 -0.00039 0.03037 0.02998 -2.86332 D6 0.24857 0.00043 0.00001 0.03680 0.03682 0.28539 D7 2.56552 -0.00070 0.00028 -0.01739 -0.01707 2.54846 D8 -0.63713 -0.00032 -0.00048 -0.00339 -0.00385 -0.64098 D9 0.36136 -0.00046 0.00023 -0.01130 -0.01103 0.35032 D10 -2.84130 -0.00009 -0.00053 0.00271 0.00218 -2.83912 D11 -1.68497 -0.00041 0.00035 -0.01334 -0.01294 -1.69792 D12 1.39556 -0.00004 -0.00041 0.00066 0.00027 1.39583 D13 -2.88283 0.00061 -0.00088 0.02215 0.02123 -2.86160 D14 -0.64599 0.00006 -0.00216 0.01616 0.01399 -0.63200 D15 1.45753 -0.00018 -0.00103 0.01080 0.00989 1.46743 D16 -0.66612 0.00022 -0.00087 0.01582 0.01497 -0.65116 D17 1.57072 -0.00034 -0.00214 0.00983 0.00773 1.57845 D18 -2.60894 -0.00058 -0.00101 0.00447 0.00363 -2.60531 D19 1.37442 -0.00002 -0.00235 0.01504 0.01265 1.38707 D20 -2.67192 -0.00058 -0.00363 0.00905 0.00541 -2.66652 D21 -0.56840 -0.00082 -0.00250 0.00370 0.00131 -0.56709 D22 -3.13807 0.00011 0.00013 0.00446 0.00460 -3.13347 D23 0.01477 0.00010 -0.00020 0.00540 0.00521 0.01998 D24 0.00325 -0.00004 -0.00026 -0.00185 -0.00211 0.00115 D25 -3.12709 -0.00004 -0.00059 -0.00091 -0.00150 -3.12859 D26 3.13835 -0.00011 -0.00009 -0.00462 -0.00471 3.13364 D27 0.00326 -0.00008 -0.00021 -0.00342 -0.00363 -0.00037 D28 -0.00297 0.00004 0.00030 0.00169 0.00199 -0.00098 D29 -3.13806 0.00007 0.00018 0.00289 0.00307 -3.13499 D30 -0.00198 0.00001 0.00008 0.00071 0.00079 -0.00118 D31 -3.13907 0.00001 -0.00008 0.00070 0.00062 -3.13845 D32 3.12837 0.00001 0.00042 -0.00025 0.00017 3.12854 D33 -0.00872 0.00001 0.00025 -0.00026 0.00000 -0.00872 D34 0.00036 0.00002 0.00005 0.00062 0.00067 0.00103 D35 -3.13972 0.00000 -0.00007 0.00001 -0.00006 -3.13978 D36 3.13744 0.00002 0.00022 0.00063 0.00085 3.13828 D37 -0.00265 0.00001 0.00009 0.00002 0.00012 -0.00253 D38 -0.00009 -0.00002 -0.00001 -0.00077 -0.00079 -0.00087 D39 3.14065 -0.00001 -0.00006 -0.00060 -0.00067 3.13999 D40 3.14000 0.00000 0.00011 -0.00017 -0.00006 3.13994 D41 -0.00245 0.00001 0.00006 0.00000 0.00006 -0.00239 D42 0.00142 -0.00001 -0.00017 -0.00039 -0.00056 0.00086 D43 3.13651 -0.00004 -0.00005 -0.00160 -0.00164 3.13486 D44 -3.13932 -0.00002 -0.00012 -0.00056 -0.00068 -3.14000 D45 -0.00424 -0.00005 0.00000 -0.00177 -0.00176 -0.00600 D46 -0.06247 0.00027 -0.00028 0.01726 0.01697 -0.04550 D47 3.09109 0.00036 -0.00001 0.01716 0.01714 3.10823 D48 -3.14063 -0.00012 0.00047 0.00279 0.00328 -3.13735 D49 0.01294 -0.00002 0.00074 0.00269 0.00345 0.01639 D50 0.08419 -0.00038 0.00074 -0.02855 -0.02781 0.05638 D51 2.12188 -0.00038 0.00179 -0.02987 -0.02809 2.09380 D52 -2.12773 0.00013 0.00192 -0.02393 -0.02201 -2.14974 D53 -3.06894 -0.00048 0.00048 -0.02847 -0.02799 -3.09693 D54 -1.03124 -0.00047 0.00152 -0.02980 -0.02827 -1.05951 D55 1.00233 0.00003 0.00165 -0.02385 -0.02220 0.98013 D56 -0.43854 0.00018 -0.00081 0.03361 0.03281 -0.40573 D57 1.67220 0.00027 -0.00166 0.04343 0.04177 1.71397 D58 -2.57786 -0.00016 -0.00185 0.02982 0.02802 -2.54984 D59 -2.49811 0.00038 -0.00092 0.03462 0.03371 -2.46440 D60 -0.38737 0.00046 -0.00176 0.04444 0.04268 -0.34469 D61 1.64575 0.00003 -0.00196 0.03083 0.02893 1.67468 D62 1.76943 -0.00024 -0.00225 0.02893 0.02667 1.79610 D63 -2.40302 -0.00016 -0.00309 0.03874 0.03564 -2.36738 D64 -0.36989 -0.00059 -0.00329 0.02514 0.02189 -0.34800 D65 0.87610 -0.00016 0.00140 -0.03565 -0.03432 0.84178 D66 -2.27815 -0.00030 0.00118 -0.04218 -0.04106 -2.31921 D67 -1.33494 -0.00001 0.00188 -0.03356 -0.03163 -1.36656 D68 1.79400 -0.00015 0.00167 -0.04009 -0.03837 1.75563 D69 2.93216 -0.00024 0.00056 -0.03428 -0.03371 2.89845 D70 -0.22209 -0.00038 0.00035 -0.04081 -0.04045 -0.26254 D71 0.75095 -0.00047 0.00078 -0.02953 -0.02875 0.72220 D72 -1.45040 -0.00034 0.00071 -0.02507 -0.02434 -1.47475 D73 2.77497 -0.00069 0.00107 -0.02977 -0.02856 2.74642 D74 -1.47749 -0.00006 0.00060 -0.03186 -0.03128 -1.50878 D75 2.60434 0.00007 0.00053 -0.02740 -0.02688 2.57746 D76 0.54653 -0.00028 0.00089 -0.03209 -0.03109 0.51544 D77 2.90166 -0.00004 0.00110 -0.02747 -0.02639 2.87527 D78 0.70030 0.00009 0.00103 -0.02301 -0.02199 0.67831 D79 -1.35750 -0.00026 0.00139 -0.02770 -0.02620 -1.38371 D80 -2.75227 0.00102 -0.00006 0.03805 0.03813 -2.71413 D81 0.45775 -0.00044 -0.00163 -0.05578 -0.05722 0.40053 D82 -0.48495 0.00069 -0.00118 0.04611 0.04496 -0.43999 D83 2.72507 -0.00078 -0.00275 -0.04773 -0.05040 2.67467 D84 1.45709 0.00104 -0.00012 0.04813 0.04803 1.50511 D85 -1.61608 -0.00043 -0.00170 -0.04570 -0.04733 -1.66341 D86 1.62367 0.00055 -0.00030 0.02121 0.02083 1.64451 D87 -1.45591 -0.00010 -0.00124 -0.00826 -0.00958 -1.46549 D88 -0.45981 0.00029 -0.00058 0.01147 0.01091 -0.44890 D89 2.74379 -0.00036 -0.00151 -0.01800 -0.01950 2.72429 D90 -2.56079 0.00044 0.00119 0.01274 0.01396 -2.54683 D91 0.64281 -0.00021 0.00025 -0.01672 -0.01646 0.62636 D92 0.16942 0.00010 -0.00025 0.01760 0.01729 0.18671 D93 -3.02739 0.00065 0.00054 0.04389 0.04436 -2.98303 D94 0.20885 -0.00071 0.00096 -0.04089 -0.03999 0.16886 D95 -2.99403 0.00049 0.00235 0.04287 0.04557 -2.94846 D96 3.11926 -0.00011 0.00020 -0.00549 -0.00529 3.11397 D97 -0.03951 -0.00009 0.00071 -0.00644 -0.00572 -0.04523 D98 -0.00986 0.00003 0.00040 0.00096 0.00136 -0.00849 D99 3.11456 0.00004 0.00091 0.00001 0.00093 3.11549 D100 -3.12299 0.00015 -0.00012 0.00639 0.00627 -3.11671 D101 0.01637 0.00013 -0.00016 0.00603 0.00587 0.02225 D102 0.00633 0.00001 -0.00032 0.00003 -0.00030 0.00603 D103 -3.13749 -0.00001 -0.00037 -0.00033 -0.00070 -3.13819 D104 0.00763 -0.00006 -0.00028 -0.00177 -0.00205 0.00558 D105 3.13970 0.00003 0.00009 0.00065 0.00074 3.14043 D106 -3.11682 -0.00007 -0.00079 -0.00077 -0.00156 -3.11839 D107 0.01524 0.00002 -0.00042 0.00165 0.00123 0.01647 D108 -0.00165 0.00006 0.00007 0.00156 0.00162 -0.00003 D109 3.13426 0.00008 0.00030 0.00180 0.00210 3.13636 D110 -3.13367 -0.00004 -0.00031 -0.00088 -0.00118 -3.13485 D111 0.00224 -0.00002 -0.00007 -0.00063 -0.00070 0.00153 D112 -0.00186 -0.00002 0.00001 -0.00058 -0.00057 -0.00243 D113 3.13775 -0.00004 0.00024 -0.00143 -0.00119 3.13656 D114 -3.13777 -0.00004 -0.00022 -0.00082 -0.00104 -3.13881 D115 0.00184 -0.00005 0.00000 -0.00167 -0.00167 0.00017 D116 -0.00054 -0.00001 0.00012 -0.00021 -0.00009 -0.00063 D117 -3.13990 0.00001 0.00016 0.00015 0.00032 -3.13958 D118 -3.14016 0.00000 -0.00010 0.00064 0.00054 -3.13963 D119 0.00366 0.00002 -0.00006 0.00100 0.00094 0.00460 Item Value Threshold Converged? Maximum Force 0.003275 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.132356 0.001800 NO RMS Displacement 0.028391 0.001200 NO Predicted change in Energy=-4.107438D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.033866 0.015815 0.063254 2 6 0 -0.077254 0.019315 1.586800 3 6 0 1.105127 0.095428 2.337714 4 6 0 1.065974 0.088907 3.732675 5 6 0 -0.159746 0.007365 4.398959 6 6 0 -1.342295 -0.068622 3.660924 7 6 0 -1.299345 -0.062042 2.264933 8 1 0 -2.224062 -0.127858 1.697594 9 1 0 -2.300062 -0.133826 4.169083 10 1 0 -0.191948 0.003881 5.484677 11 1 0 1.991392 0.151512 4.298435 12 1 0 2.062006 0.171416 1.826352 13 6 0 0.865399 1.097808 -0.496194 14 6 0 1.599679 0.993751 -1.605643 15 6 0 1.708096 -0.238274 -2.469685 16 6 0 0.796808 -1.380118 -1.972236 17 6 0 0.355209 -1.395331 -0.492312 18 1 0 1.087893 -1.859377 0.169241 19 6 0 -0.906006 -2.244310 -0.560541 20 8 0 -1.436500 -2.138395 -1.848997 21 6 0 -0.535425 -1.507736 -2.701412 22 8 0 -0.853339 -1.138632 -3.794537 23 8 0 -1.449523 -2.894526 0.283161 24 1 0 1.299378 -2.336395 -2.173323 25 1 0 1.354498 0.017707 -3.477657 26 6 0 3.162249 -0.691528 -2.619166 27 6 0 4.007049 -0.816542 -1.506966 28 6 0 5.321597 -1.262701 -1.655990 29 6 0 5.814936 -1.585122 -2.922959 30 6 0 4.984407 -1.458062 -4.038337 31 6 0 3.668799 -1.014175 -3.885231 32 1 0 3.026920 -0.919334 -4.757950 33 1 0 5.358701 -1.701407 -5.028743 34 1 0 6.839074 -1.927605 -3.039768 35 1 0 5.961890 -1.352241 -0.782756 36 1 0 3.638633 -0.547398 -0.520517 37 1 0 2.188806 1.846826 -1.935581 38 1 0 0.854764 2.037123 0.052232 39 1 0 -1.054885 0.241695 -0.281618 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524168 0.000000 3 C 2.544958 1.402743 0.000000 4 C 3.831402 2.432405 1.395526 0.000000 5 C 4.337540 2.813394 2.419998 1.397488 0.000000 6 C 3.829145 2.431060 2.787054 2.414482 1.396027 7 C 2.540647 1.399996 2.410722 2.787793 2.420242 8 H 2.736544 2.154697 3.397515 3.874646 3.402508 9 H 4.692107 3.410647 3.873213 3.401509 2.157251 10 H 5.423740 3.899594 3.405020 2.158497 1.086201 11 H 4.696472 3.413171 2.152450 1.086463 2.158305 12 H 2.743247 2.157998 1.087604 2.152430 3.403145 13 C 1.514056 2.527965 3.015505 4.352177 5.118839 14 C 2.531807 3.735415 4.074510 5.440701 6.334333 15 C 3.084602 4.439470 4.856543 6.244088 7.122320 16 C 2.604202 3.922899 4.565957 5.897159 6.590313 17 C 1.565684 2.551657 3.285390 4.534166 5.114417 18 H 2.187675 2.626123 2.919560 4.061323 4.788720 19 C 2.501583 3.228298 4.233074 5.269185 5.497598 20 O 3.203859 4.278781 5.383158 6.509863 6.728399 21 C 3.196271 4.574994 5.536636 6.819914 7.269933 22 O 4.109360 5.558952 6.554616 7.864448 8.302274 23 O 3.243845 3.474632 4.437031 5.208430 5.198489 24 H 3.508947 4.645752 5.128445 6.388848 7.128615 25 H 3.803367 5.262949 5.821233 7.216453 8.020855 26 C 4.232123 5.356289 5.424178 6.734191 7.796036 27 C 4.414454 5.191491 4.902490 6.076479 7.274679 28 C 5.768136 6.427040 5.964294 6.998206 8.265627 29 C 6.759360 7.591446 7.258183 8.345806 9.583492 30 C 6.646685 7.710073 7.623396 8.839448 9.989882 31 C 5.510094 6.711493 6.821193 8.125514 9.183087 32 H 5.786789 7.125504 7.421016 8.772261 9.739743 33 H 7.612954 8.733608 8.694032 9.919434 11.056886 34 H 7.787357 8.545831 8.117150 9.124745 10.395299 35 H 6.207769 6.630778 5.951573 6.814397 8.134686 36 H 3.761016 4.309265 3.873159 5.011297 6.239927 37 H 3.505455 4.569682 4.743712 6.039881 7.001836 38 H 2.208046 2.700945 3.009366 4.169630 4.903385 39 H 1.101108 2.120425 3.398227 4.542680 4.771162 6 7 8 9 10 6 C 0.000000 7 C 1.396668 0.000000 8 H 2.153065 1.086879 0.000000 9 H 1.086183 2.152295 2.472664 0.000000 10 H 2.157458 3.405499 4.299865 2.488754 0.000000 11 H 3.401227 3.874234 4.961096 4.302875 2.489164 12 H 3.874601 3.397872 4.298433 4.960766 4.300199 13 C 4.849340 3.695293 3.982428 5.770777 6.171343 14 C 6.125405 4.949788 5.175943 7.058815 7.379865 15 C 6.849674 5.611805 5.730643 7.755609 8.181728 16 C 6.166707 4.907624 4.915431 6.989967 7.648440 17 C 4.678787 3.481035 3.613145 5.510940 6.162919 18 H 4.615676 3.649827 4.037705 5.518559 5.776121 19 C 4.769144 3.591700 3.363899 5.363476 6.489137 20 O 5.886601 4.610257 4.152207 6.401666 7.740868 21 C 6.572778 5.228592 4.909869 7.225321 8.331567 22 O 7.547709 6.170506 5.750135 8.156095 9.372651 23 O 4.405282 3.460193 3.202340 4.842031 6.085887 24 H 6.794091 5.623536 5.681221 7.617965 8.145300 25 H 7.631479 6.326655 6.293687 8.476520 9.094784 26 C 7.753610 6.645035 6.925640 8.730876 8.798096 27 C 7.475424 6.553954 7.040614 8.512537 8.196813 28 C 8.608302 7.787945 8.334949 9.658961 9.110024 29 C 9.842421 8.935714 9.386087 10.874581 10.454469 30 C 10.061626 9.009196 9.307651 11.053453 10.937080 31 C 9.107666 7.963261 8.165740 10.063512 10.185135 32 H 9.523192 8.292912 8.359025 10.425242 10.776124 33 H 11.094127 10.010734 10.257581 12.071204 12.010400 34 H 10.737313 9.892120 10.383743 11.777478 11.217489 35 H 8.645524 7.979884 8.640663 9.709021 8.887604 36 H 6.520990 5.690160 6.282294 7.578356 7.144201 37 H 6.889012 5.784055 6.047541 7.831976 8.007788 38 H 4.720582 3.733996 4.107741 5.622669 5.894161 39 H 3.965166 2.576225 2.328267 4.636833 5.835355 11 12 13 14 15 11 H 0.000000 12 H 2.473171 0.000000 13 C 5.015158 2.772056 0.000000 14 C 5.976700 3.559294 1.334494 0.000000 15 C 6.785252 4.330015 2.527829 1.508710 0.000000 16 C 6.564620 4.293863 2.885052 2.532637 1.543279 17 C 5.293494 3.277813 2.544809 2.914777 2.660656 18 H 4.680836 2.796254 3.039285 3.398894 3.158569 19 C 6.143658 4.510221 3.783090 4.225605 3.808220 20 O 7.401692 5.575210 4.195453 4.368976 3.726150 21 C 7.624682 5.483325 3.689736 3.466528 2.588169 22 O 8.674859 6.466055 4.339907 3.918624 3.021064 23 O 6.102513 4.910425 4.680276 5.289982 4.960281 24 H 6.967942 4.782063 3.846408 3.391506 2.158007 25 H 7.803278 5.353196 3.208575 2.125373 1.098437 26 C 7.066458 4.660240 3.603367 2.511776 1.530473 27 C 6.221148 3.983750 3.815281 3.013690 2.558595 28 C 6.967456 4.980797 5.174441 4.352790 3.843038 29 C 8.353677 6.302846 6.130679 5.114127 4.345756 30 C 9.002812 6.752052 6.003788 4.835883 3.831810 31 C 8.434744 6.050586 4.879047 3.675533 2.539715 32 H 9.178079 6.743429 5.186868 3.953979 2.727508 33 H 10.088029 7.833773 6.969173 5.754280 4.692170 34 H 9.037254 7.134802 7.162939 6.167843 5.431922 35 H 6.621528 4.933363 5.662074 5.020926 4.709715 36 H 5.140445 2.917232 3.224612 2.776683 2.760759 37 H 6.463438 4.120100 2.093865 1.087964 2.205445 38 H 4.783063 2.843553 1.087748 2.095727 3.502237 39 H 5.501348 3.763441 2.113401 3.060285 3.556975 16 17 18 19 20 16 C 0.000000 17 C 1.544479 0.000000 18 H 2.213672 1.090787 0.000000 19 C 2.374718 1.521869 2.157867 0.000000 20 O 2.361744 2.367058 3.244025 1.397412 0.000000 21 C 1.524083 2.384531 3.316544 2.294167 1.391502 22 O 2.470239 3.525787 4.472068 3.418191 2.263786 23 O 3.525088 2.471032 2.742807 1.195836 2.262300 24 H 1.098853 2.145427 2.399975 2.733727 2.762141 25 H 2.128667 3.450730 4.110278 4.328529 3.884710 26 C 2.547153 3.591424 3.666339 4.816614 4.882118 27 C 3.292377 3.834118 3.524011 5.203110 5.612175 28 C 4.537347 5.102622 4.648844 6.398954 6.817329 29 C 5.111508 5.979355 5.655250 7.154482 7.351383 30 C 4.670207 5.831612 5.748703 6.885507 6.817925 31 C 3.470130 4.757842 4.879978 5.787542 5.610187 32 H 3.598045 5.055718 5.377799 5.902687 5.465367 33 H 5.500576 6.760756 6.729324 7.714022 7.515085 34 H 6.160223 6.986656 6.586234 8.138374 8.363462 35 H 5.300350 5.614364 4.991927 6.929153 7.516055 36 H 3.298012 3.391262 2.950141 4.851274 5.482072 37 H 3.514566 3.994582 4.402071 5.310932 5.388166 38 H 3.972325 3.511100 3.905221 4.669740 5.128305 39 H 2.986174 2.170856 3.034679 2.506030 2.875263 21 22 23 24 25 21 C 0.000000 22 O 1.196758 0.000000 23 O 3.415617 4.479534 0.000000 24 H 2.081360 2.949095 3.728577 0.000000 25 H 2.549772 2.512384 5.521538 2.691862 0.000000 26 C 3.787579 4.207891 5.877512 2.524808 2.123202 27 C 4.747476 5.381459 6.107107 3.175763 3.408170 28 C 5.954634 6.535948 7.229885 4.195081 4.549263 29 C 6.354696 6.739799 8.047740 4.638602 4.772029 30 C 5.679646 5.851559 7.882527 4.222461 3.958345 31 C 4.395513 4.524759 6.863558 3.208278 2.566494 32 H 4.155222 4.004081 7.025150 3.416542 2.305254 33 H 6.339930 6.358413 8.717326 5.003473 4.625459 34 H 7.394188 7.769516 8.982073 5.621928 5.835801 35 H 6.776468 7.454112 7.644859 4.963995 5.510654 36 H 4.806383 5.589864 5.660763 3.377039 3.779060 37 H 4.388737 4.650088 6.375004 4.283333 2.533721 38 H 4.699064 5.272634 5.448323 4.927316 4.097303 39 H 3.030800 3.779752 3.211011 3.970851 4.008735 26 27 28 29 30 26 C 0.000000 27 C 1.402250 0.000000 28 C 2.432433 1.396174 0.000000 29 C 2.815590 2.421612 1.397336 0.000000 30 C 2.433491 2.788299 2.414009 1.396421 0.000000 31 C 1.401290 2.410314 2.786219 2.420299 1.396889 32 H 2.155135 3.397075 3.873706 3.403454 2.154025 33 H 3.413257 3.874644 3.401368 2.157776 1.086379 34 H 3.901773 3.406509 2.158628 1.086185 2.158102 35 H 3.412760 2.152406 1.086521 2.157846 3.400805 36 H 2.156860 1.086854 2.152516 3.403659 3.874981 37 H 2.803234 3.253191 4.422862 5.089401 4.812405 38 H 4.461657 4.528952 5.810289 6.824641 6.782552 39 H 4.911136 5.314558 6.694149 7.583428 7.312671 31 32 33 34 35 31 C 0.000000 32 H 1.087494 0.000000 33 H 2.153062 2.474302 0.000000 34 H 3.405849 4.301312 2.489718 0.000000 35 H 3.872712 4.960203 4.302808 2.488895 0.000000 36 H 3.397071 4.297484 4.961298 4.300514 2.472663 37 H 3.765214 4.039782 5.675019 6.090201 5.079290 38 H 5.721260 6.049525 7.751023 7.816105 6.186091 39 H 6.072597 6.168198 8.212487 8.638741 7.212968 36 37 38 39 36 H 0.000000 37 H 3.136353 0.000000 38 H 3.841577 2.401517 0.000000 39 H 4.765381 3.979142 2.642306 0.000000 Stoichiometry C20H16O3 Framework group C1[X(C20H16O3)] Deg. of freedom 111 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 -1.339323 0.289176 0.761342 2 6 0 -2.556645 -0.550259 0.391796 3 6 0 -2.424098 -1.915710 0.099109 4 6 0 -3.537293 -2.682105 -0.248639 5 6 0 -4.803097 -2.092834 -0.307559 6 6 0 -4.945823 -0.734660 -0.017934 7 6 0 -3.829493 0.029371 0.329553 8 1 0 -3.948062 1.087557 0.547476 9 1 0 -5.925011 -0.266668 -0.062291 10 1 0 -5.670745 -2.688424 -0.576431 11 1 0 -3.416719 -3.739059 -0.469346 12 1 0 -1.444100 -2.384105 0.154715 13 6 0 -0.464163 -0.379862 1.800019 14 6 0 0.865310 -0.284843 1.865941 15 6 0 1.738023 0.459859 0.886147 16 6 0 0.910268 1.189916 -0.192532 17 6 0 -0.515925 0.688683 -0.509004 18 1 0 -0.532742 -0.131165 -1.228297 19 6 0 -1.148129 1.933921 -1.113805 20 8 0 -0.479100 3.053233 -0.611508 21 6 0 0.674041 2.672853 0.068091 22 8 0 1.293243 3.444495 0.741430 23 8 0 -2.072449 2.047890 -1.863917 24 1 0 1.478178 1.175367 -1.133141 25 1 0 2.280778 1.241045 1.435446 26 6 0 2.797453 -0.457004 0.270259 27 6 0 2.461485 -1.713480 -0.253858 28 6 0 3.433931 -2.524493 -0.841997 29 6 0 4.761480 -2.093652 -0.909372 30 6 0 5.108491 -0.846955 -0.384661 31 6 0 4.132445 -0.036843 0.200449 32 1 0 4.409346 0.933705 0.605426 33 1 0 6.138344 -0.503731 -0.427296 34 1 0 5.519102 -2.726477 -1.362515 35 1 0 3.155089 -3.495545 -1.241791 36 1 0 1.435596 -2.065982 -0.186444 37 1 0 1.394740 -0.783181 2.675280 38 1 0 -0.999034 -0.940217 2.563636 39 1 0 -1.721944 1.215463 1.217448 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4104268 0.1807289 0.1423171 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1817.4554131070 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 4.40D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/246454/Gau-26976.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002523 -0.000123 0.001203 Ang= -0.32 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) = -997.437864857 A.U. after 12 cycles NFock= 12 Conv=0.96D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000000875 0.001450482 0.000600395 2 6 0.000420722 -0.000074933 0.000587848 3 6 -0.000878170 0.000050808 0.000709113 4 6 -0.001018361 -0.000064394 -0.000679308 5 6 -0.000005627 -0.000031265 -0.001186866 6 6 0.000988723 0.000031737 -0.000572834 7 6 0.000807854 -0.000171312 0.000683710 8 1 -0.000180144 -0.000006327 -0.000067238 9 1 -0.000212086 0.000011926 0.000139348 10 1 -0.000000866 0.000004492 0.000256825 11 1 0.000201138 0.000010272 0.000148879 12 1 0.000144147 -0.000009691 -0.000116185 13 6 -0.000618167 -0.000607552 0.000046576 14 6 0.000139210 -0.000574211 0.000050207 15 6 0.000893348 0.000689695 -0.000523057 16 6 -0.000273530 -0.004148089 0.000172141 17 6 -0.001424357 0.000202984 -0.001674177 18 1 0.000280868 -0.000102390 0.000083218 19 6 0.002768479 -0.002308863 -0.000150112 20 8 -0.000403041 -0.001239200 -0.002011946 21 6 -0.002563526 0.007614963 0.004835278 22 8 0.001014758 -0.002671910 -0.002140603 23 8 -0.000561592 0.001030281 0.000491244 24 1 0.001068345 -0.000149075 0.000493027 25 1 -0.000496847 0.000470650 0.000103732 26 6 0.000477982 -0.000040097 -0.000131472 27 6 0.000584871 -0.000124700 -0.000926641 28 6 -0.000617578 0.000150106 -0.000980171 29 6 -0.001150565 0.000390611 0.000184357 30 6 -0.000507322 0.000226864 0.001034255 31 6 0.000705011 -0.000496660 0.000862902 32 1 -0.000127229 0.000085599 -0.000187560 33 1 0.000155449 -0.000043703 -0.000222219 34 1 0.000239111 -0.000114166 -0.000027134 35 1 0.000197194 -0.000050364 0.000160489 36 1 -0.000194900 -0.000048859 0.000124059 37 1 0.000223809 0.000162243 0.000080003 38 1 -0.000058550 0.000390881 -0.000071293 39 1 -0.000017686 0.000103165 -0.000178791 ------------------------------------------------------------------- Cartesian Forces: Max 0.007614963 RMS 0.001189748 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 0.001589591 RMS 0.000415171 Search for a local minimum. Step number 4 out of a maximum of 234 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 2 3 4 DE= -1.23D-04 DEPred=-4.11D-04 R= 2.99D-01 Trust test= 2.99D-01 RLast= 2.45D-01 DXMaxT set to 8.49D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00360 0.00477 0.00508 0.00608 0.00826 Eigenvalues --- 0.01184 0.01297 0.01404 0.01782 0.01857 Eigenvalues --- 0.01872 0.02142 0.02804 0.02813 0.02828 Eigenvalues --- 0.02829 0.02833 0.02837 0.02847 0.02849 Eigenvalues --- 0.02859 0.02860 0.02861 0.02863 0.02864 Eigenvalues --- 0.02865 0.02867 0.02868 0.03181 0.03562 Eigenvalues --- 0.04015 0.04462 0.04872 0.05225 0.05398 Eigenvalues --- 0.05833 0.06139 0.06290 0.06461 0.07599 Eigenvalues --- 0.09222 0.14469 0.15725 0.15977 0.15999 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16003 0.16005 0.16263 Eigenvalues --- 0.16902 0.18130 0.21120 0.21996 0.22000 Eigenvalues --- 0.22000 0.22002 0.23029 0.23244 0.23483 Eigenvalues --- 0.24257 0.24993 0.25001 0.25084 0.25642 Eigenvalues --- 0.26465 0.27593 0.29241 0.30119 0.30313 Eigenvalues --- 0.30559 0.30949 0.31354 0.31757 0.31964 Eigenvalues --- 0.32027 0.32078 0.33225 0.33228 0.33234 Eigenvalues --- 0.33248 0.33260 0.33264 0.33275 0.33292 Eigenvalues --- 0.33306 0.33330 0.33380 0.33492 0.43459 Eigenvalues --- 0.49672 0.50408 0.50424 0.50574 0.50620 Eigenvalues --- 0.54723 0.56095 0.56114 0.56481 0.56637 Eigenvalues --- 0.56746 0.56894 0.56931 0.61031 0.98841 Eigenvalues --- 0.99317 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.34124589D-04. DidBck=T Rises=F RFO-DIIS coefs: 0.59557 0.40443 Iteration 1 RMS(Cart)= 0.03480385 RMS(Int)= 0.00039302 Iteration 2 RMS(Cart)= 0.00056969 RMS(Int)= 0.00007046 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00007046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88026 -0.00011 -0.00055 0.00110 0.00054 2.88080 R2 2.86115 -0.00037 0.00214 -0.00584 -0.00371 2.85744 R3 2.95871 0.00094 -0.00479 0.01442 0.00968 2.96839 R4 2.08079 0.00009 0.00005 -0.00038 -0.00033 2.08046 R5 2.65080 -0.00082 -0.00122 0.00324 0.00202 2.65282 R6 2.64561 -0.00068 -0.00088 0.00241 0.00154 2.64715 R7 2.63716 -0.00094 -0.00074 0.00177 0.00103 2.63820 R8 2.05527 0.00018 -0.00052 0.00118 0.00066 2.05593 R9 2.64087 -0.00089 -0.00077 0.00195 0.00118 2.64205 R10 2.05312 0.00025 -0.00083 0.00207 0.00124 2.05436 R11 2.63811 -0.00096 -0.00059 0.00139 0.00080 2.63891 R12 2.05262 0.00026 -0.00077 0.00193 0.00116 2.05378 R13 2.63932 -0.00096 -0.00076 0.00185 0.00109 2.64041 R14 2.05259 0.00025 -0.00084 0.00210 0.00126 2.05385 R15 2.05390 0.00019 -0.00050 0.00114 0.00064 2.05454 R16 2.52183 0.00026 0.00048 -0.00087 -0.00045 2.52138 R17 2.05555 0.00030 -0.00081 0.00222 0.00141 2.05696 R18 2.85105 -0.00014 0.00092 -0.00214 -0.00127 2.84978 R19 2.05595 0.00022 -0.00082 0.00210 0.00129 2.05724 R20 2.91637 0.00078 -0.00255 0.00818 0.00564 2.92202 R21 2.07575 0.00017 -0.00098 0.00237 0.00139 2.07714 R22 2.89217 -0.00019 0.00174 -0.00486 -0.00312 2.88905 R23 2.91864 -0.00138 0.00172 -0.00770 -0.00588 2.91276 R24 2.88010 -0.00017 0.00079 -0.00293 -0.00201 2.87809 R25 2.07653 0.00053 -0.00064 0.00208 0.00145 2.07798 R26 2.06129 0.00028 -0.00116 0.00284 0.00168 2.06297 R27 2.87592 -0.00047 0.00132 -0.00360 -0.00241 2.87350 R28 2.64073 0.00099 -0.00300 0.01021 0.00710 2.64783 R29 2.25980 0.00004 0.00019 -0.00081 -0.00062 2.25918 R30 2.62956 -0.00057 -0.00188 0.00482 0.00299 2.63255 R31 2.26154 0.00086 0.00037 -0.00077 -0.00040 2.26115 R32 2.64987 -0.00082 -0.00079 0.00210 0.00131 2.65118 R33 2.64805 -0.00076 -0.00080 0.00215 0.00136 2.64941 R34 2.63839 -0.00084 -0.00075 0.00193 0.00118 2.63957 R35 2.05386 0.00017 -0.00089 0.00214 0.00125 2.05510 R36 2.64058 -0.00099 -0.00074 0.00180 0.00105 2.64164 R37 2.05323 0.00025 -0.00087 0.00217 0.00130 2.05453 R38 2.63885 -0.00092 -0.00081 0.00200 0.00120 2.64005 R39 2.05259 0.00026 -0.00079 0.00197 0.00118 2.05378 R40 2.63974 -0.00094 -0.00069 0.00167 0.00098 2.64071 R41 2.05296 0.00027 -0.00081 0.00205 0.00123 2.05419 R42 2.05507 0.00023 -0.00055 0.00134 0.00080 2.05586 A1 1.96559 0.00026 0.00105 -0.00183 -0.00083 1.96476 A2 1.94318 -0.00027 0.00083 -0.00349 -0.00268 1.94050 A3 1.86106 0.00014 -0.00249 0.00711 0.00463 1.86569 A4 1.94484 -0.00003 0.00061 -0.00511 -0.00446 1.94038 A5 1.86337 -0.00006 0.00127 0.00001 0.00129 1.86466 A6 1.87987 -0.00003 -0.00155 0.00442 0.00287 1.88275 A7 2.10741 0.00023 -0.00093 0.00290 0.00197 2.10938 A8 2.10470 -0.00015 0.00072 -0.00242 -0.00170 2.10300 A9 2.07105 -0.00008 0.00022 -0.00053 -0.00031 2.07074 A10 2.10738 -0.00003 -0.00001 -0.00016 -0.00017 2.10721 A11 2.08713 -0.00002 0.00049 -0.00149 -0.00100 2.08613 A12 2.08862 0.00005 -0.00048 0.00165 0.00116 2.08979 A13 2.09608 0.00006 -0.00004 0.00023 0.00019 2.09627 A14 2.09020 0.00000 -0.00014 0.00031 0.00016 2.09036 A15 2.09690 -0.00005 0.00018 -0.00054 -0.00036 2.09654 A16 2.08758 0.00003 -0.00003 0.00013 0.00009 2.08767 A17 2.09757 -0.00002 0.00001 -0.00009 -0.00008 2.09750 A18 2.09803 -0.00001 0.00002 -0.00004 -0.00002 2.09801 A19 2.09683 -0.00002 -0.00004 0.00006 0.00002 2.09685 A20 2.09771 -0.00001 0.00003 -0.00003 0.00000 2.09772 A21 2.08864 0.00004 0.00001 -0.00003 -0.00002 2.08862 A22 2.10745 0.00004 -0.00010 0.00028 0.00018 2.10763 A23 2.08675 0.00002 0.00028 -0.00082 -0.00054 2.08621 A24 2.08896 -0.00006 -0.00017 0.00053 0.00036 2.08932 A25 2.18741 0.00002 -0.00152 0.00428 0.00272 2.19013 A26 2.00977 0.00015 0.00099 -0.00255 -0.00155 2.00822 A27 2.08504 -0.00017 0.00028 -0.00106 -0.00077 2.08427 A28 2.18871 0.00005 -0.00079 0.00278 0.00190 2.19062 A29 2.08166 -0.00010 0.00116 -0.00328 -0.00210 2.07956 A30 2.01276 0.00005 -0.00036 0.00059 0.00025 2.01301 A31 1.95752 -0.00021 -0.00094 0.00047 -0.00048 1.95704 A32 1.88820 -0.00017 0.00061 -0.00392 -0.00331 1.88489 A33 1.94556 0.00036 0.00160 -0.00029 0.00132 1.94688 A34 1.85264 0.00014 0.00022 -0.00231 -0.00210 1.85053 A35 1.95347 -0.00023 0.00135 -0.00244 -0.00106 1.95241 A36 1.86006 0.00011 -0.00307 0.00876 0.00569 1.86575 A37 2.07714 0.00029 -0.00130 0.00344 0.00204 2.07918 A38 2.00854 -0.00066 0.00173 -0.00984 -0.00825 2.00029 A39 1.89108 -0.00015 0.00075 0.00121 0.00202 1.89309 A40 1.78000 -0.00008 -0.00282 0.00039 -0.00225 1.77776 A41 1.87292 -0.00012 -0.00118 0.00198 0.00081 1.87372 A42 1.81251 0.00083 0.00318 0.00338 0.00658 1.81909 A43 1.98469 0.00001 -0.00289 0.00676 0.00388 1.98857 A44 1.91255 -0.00001 0.00110 -0.00448 -0.00339 1.90917 A45 1.88889 0.00043 0.00297 -0.00181 0.00113 1.89002 A46 1.97499 -0.00006 0.00319 -0.00703 -0.00383 1.97116 A47 1.77163 -0.00013 -0.00398 0.00770 0.00374 1.77537 A48 1.92466 -0.00022 -0.00067 -0.00022 -0.00090 1.92376 A49 1.88984 0.00020 0.00050 -0.00167 -0.00111 1.88873 A50 2.27622 -0.00032 -0.00035 0.00107 0.00075 2.27697 A51 2.11670 0.00010 -0.00064 0.00067 0.00006 2.11676 A52 1.93194 -0.00098 0.00014 -0.00515 -0.00478 1.92716 A53 1.88695 0.00034 -0.00280 0.00478 0.00191 1.88885 A54 2.26971 -0.00045 0.00245 -0.00542 -0.00356 2.26615 A55 2.12622 0.00017 -0.00033 0.00163 0.00067 2.12689 A56 2.11923 0.00006 0.00088 -0.00207 -0.00119 2.11804 A57 2.09428 0.00002 -0.00019 0.00021 0.00002 2.09429 A58 2.06952 -0.00008 -0.00065 0.00171 0.00105 2.07057 A59 2.10722 0.00001 0.00028 -0.00080 -0.00052 2.10670 A60 2.08700 -0.00012 0.00096 -0.00308 -0.00212 2.08488 A61 2.08883 0.00011 -0.00123 0.00388 0.00265 2.09147 A62 2.09778 0.00000 0.00020 -0.00050 -0.00030 2.09748 A63 2.08909 0.00007 -0.00029 0.00092 0.00062 2.08972 A64 2.09629 -0.00007 0.00008 -0.00040 -0.00032 2.09598 A65 2.08661 0.00005 -0.00031 0.00087 0.00056 2.08717 A66 2.09804 -0.00002 0.00022 -0.00059 -0.00037 2.09766 A67 2.09853 -0.00002 0.00009 -0.00027 -0.00018 2.09834 A68 2.09615 0.00000 -0.00009 0.00022 0.00013 2.09627 A69 2.09773 -0.00007 0.00011 -0.00043 -0.00032 2.09741 A70 2.08931 0.00006 -0.00002 0.00021 0.00019 2.08950 A71 2.10906 0.00002 0.00056 -0.00147 -0.00091 2.10816 A72 2.08474 -0.00002 -0.00006 -0.00015 -0.00020 2.08454 A73 2.08938 0.00000 -0.00051 0.00162 0.00111 2.09049 D1 -0.82514 0.00014 -0.01156 0.04738 0.03582 -0.78932 D2 2.32357 0.00020 -0.01433 0.05602 0.04169 2.36526 D3 1.37389 0.00009 -0.00924 0.03632 0.02709 1.40098 D4 -1.76059 0.00015 -0.01200 0.04496 0.03296 -1.72763 D5 -2.86332 -0.00001 -0.01213 0.04397 0.03184 -2.83148 D6 0.28539 0.00005 -0.01489 0.05261 0.03771 0.32310 D7 2.54846 -0.00029 0.00690 -0.02045 -0.01357 2.53489 D8 -0.64098 -0.00029 0.00156 -0.00400 -0.00243 -0.64342 D9 0.35032 -0.00010 0.00446 -0.01025 -0.00580 0.34453 D10 -2.83912 -0.00011 -0.00088 0.00620 0.00533 -2.83378 D11 -1.69792 -0.00001 0.00524 -0.01282 -0.00760 -1.70552 D12 1.39583 -0.00002 -0.00011 0.00364 0.00353 1.39936 D13 -2.86160 0.00001 -0.00859 0.01569 0.00710 -2.85450 D14 -0.63200 -0.00008 -0.00566 0.00784 0.00219 -0.62981 D15 1.46743 -0.00010 -0.00400 0.00383 -0.00022 1.46721 D16 -0.65116 0.00011 -0.00605 0.00656 0.00048 -0.65067 D17 1.57845 0.00002 -0.00313 -0.00130 -0.00443 1.57402 D18 -2.60531 0.00000 -0.00147 -0.00530 -0.00684 -2.61215 D19 1.38707 0.00000 -0.00511 0.00639 0.00128 1.38835 D20 -2.66652 -0.00009 -0.00219 -0.00146 -0.00363 -2.67015 D21 -0.56709 -0.00011 -0.00053 -0.00546 -0.00604 -0.57313 D22 -3.13347 0.00005 -0.00186 0.00604 0.00418 -3.12929 D23 0.01998 0.00003 -0.00211 0.00673 0.00463 0.02461 D24 0.00115 -0.00001 0.00085 -0.00244 -0.00159 -0.00044 D25 -3.12859 -0.00003 0.00061 -0.00175 -0.00114 -3.12973 D26 3.13364 -0.00004 0.00190 -0.00612 -0.00422 3.12943 D27 -0.00037 -0.00005 0.00147 -0.00491 -0.00344 -0.00381 D28 -0.00098 0.00001 -0.00080 0.00232 0.00152 0.00053 D29 -3.13499 0.00001 -0.00124 0.00353 0.00229 -3.13270 D30 -0.00118 0.00000 -0.00032 0.00095 0.00063 -0.00055 D31 -3.13845 0.00000 -0.00025 0.00078 0.00053 -3.13792 D32 3.12854 0.00002 -0.00007 0.00024 0.00017 3.12871 D33 -0.00872 0.00002 0.00000 0.00006 0.00006 -0.00866 D34 0.00103 0.00000 -0.00027 0.00069 0.00042 0.00145 D35 -3.13978 0.00000 0.00002 0.00008 0.00010 -3.13968 D36 3.13828 0.00001 -0.00034 0.00087 0.00053 3.13881 D37 -0.00253 0.00001 -0.00005 0.00025 0.00020 -0.00233 D38 -0.00087 0.00000 0.00032 -0.00081 -0.00049 -0.00136 D39 3.13999 0.00001 0.00027 -0.00053 -0.00026 3.13972 D40 3.13994 0.00000 0.00002 -0.00019 -0.00017 3.13977 D41 -0.00239 0.00001 -0.00002 0.00008 0.00006 -0.00233 D42 0.00086 -0.00001 0.00023 -0.00072 -0.00049 0.00037 D43 3.13486 -0.00001 0.00067 -0.00194 -0.00127 3.13359 D44 -3.14000 -0.00002 0.00027 -0.00099 -0.00072 -3.14072 D45 -0.00600 -0.00001 0.00071 -0.00221 -0.00150 -0.00750 D46 -0.04550 0.00001 -0.00686 0.02895 0.02211 -0.02339 D47 3.10823 -0.00004 -0.00693 0.01992 0.01302 3.12126 D48 -3.13735 0.00001 -0.00133 0.01187 0.01055 -3.12680 D49 0.01639 -0.00004 -0.00139 0.00284 0.00146 0.01785 D50 0.05638 -0.00021 0.01125 -0.04391 -0.03263 0.02375 D51 2.09380 -0.00027 0.01136 -0.04890 -0.03752 2.05627 D52 -2.14974 -0.00003 0.00890 -0.04079 -0.03188 -2.18162 D53 -3.09693 -0.00017 0.01132 -0.03522 -0.02386 -3.12079 D54 -1.05951 -0.00023 0.01143 -0.04020 -0.02875 -1.08827 D55 0.98013 0.00001 0.00898 -0.03210 -0.02311 0.95702 D56 -0.40573 0.00013 -0.01327 0.04009 0.02678 -0.37895 D57 1.71397 -0.00034 -0.01689 0.03450 0.01766 1.73163 D58 -2.54984 0.00021 -0.01133 0.03372 0.02236 -2.52748 D59 -2.46440 0.00037 -0.01363 0.04599 0.03233 -2.43207 D60 -0.34469 -0.00010 -0.01726 0.04040 0.02320 -0.32149 D61 1.67468 0.00044 -0.01170 0.03962 0.02791 1.70259 D62 1.79610 0.00027 -0.01079 0.03813 0.02731 1.82341 D63 -2.36738 -0.00020 -0.01441 0.03254 0.01819 -2.34919 D64 -0.34800 0.00034 -0.00885 0.03176 0.02289 -0.32511 D65 0.84178 -0.00014 0.01388 -0.05020 -0.03632 0.80546 D66 -2.31921 -0.00022 0.01661 -0.05950 -0.04290 -2.36211 D67 -1.36656 0.00003 0.01279 -0.04868 -0.03589 -1.40245 D68 1.75563 -0.00005 0.01552 -0.05798 -0.04246 1.71317 D69 2.89845 -0.00008 0.01363 -0.04980 -0.03616 2.86229 D70 -0.26254 -0.00016 0.01636 -0.05910 -0.04274 -0.30528 D71 0.72220 -0.00020 0.01163 -0.02403 -0.01242 0.70978 D72 -1.47475 -0.00014 0.00985 -0.01758 -0.00776 -1.48251 D73 2.74642 0.00023 0.01155 -0.01866 -0.00715 2.73927 D74 -1.50878 0.00055 0.01265 -0.01359 -0.00086 -1.50964 D75 2.57746 0.00061 0.01087 -0.00714 0.00380 2.58126 D76 0.51544 0.00098 0.01257 -0.00822 0.00441 0.51985 D77 2.87527 -0.00029 0.01067 -0.01811 -0.00745 2.86781 D78 0.67831 -0.00023 0.00889 -0.01166 -0.00279 0.67552 D79 -1.38371 0.00014 0.01060 -0.01275 -0.00218 -1.38589 D80 -2.71413 -0.00116 -0.01542 0.01101 -0.00446 -2.71859 D81 0.40053 0.00157 0.02314 0.05432 0.07733 0.47786 D82 -0.43999 -0.00129 -0.01818 0.00914 -0.00910 -0.44909 D83 2.67467 0.00143 0.02038 0.05244 0.07269 2.74736 D84 1.50511 -0.00118 -0.01942 0.01251 -0.00687 1.49824 D85 -1.66341 0.00155 0.01914 0.05582 0.07491 -1.58850 D86 1.64451 -0.00048 -0.00843 0.01703 0.00868 1.65319 D87 -1.46549 0.00042 0.00387 0.01445 0.01836 -1.44713 D88 -0.44890 -0.00061 -0.00441 0.00629 0.00191 -0.44698 D89 2.72429 0.00029 0.00789 0.00372 0.01160 2.73589 D90 -2.54683 -0.00037 -0.00564 0.01032 0.00471 -2.54212 D91 0.62636 0.00053 0.00666 0.00774 0.01439 0.64075 D92 0.18671 -0.00023 -0.00699 -0.00203 -0.00904 0.17767 D93 -2.98303 -0.00104 -0.01794 0.00027 -0.01764 -3.00067 D94 0.16886 0.00086 0.01617 -0.00504 0.01119 0.18005 D95 -2.94846 -0.00159 -0.01843 -0.04392 -0.06266 -3.01113 D96 3.11397 -0.00004 0.00214 -0.00715 -0.00501 3.10896 D97 -0.04523 0.00001 0.00232 -0.00715 -0.00483 -0.05007 D98 -0.00849 0.00003 -0.00055 0.00205 0.00150 -0.00700 D99 3.11549 0.00009 -0.00038 0.00204 0.00167 3.11716 D100 -3.11671 0.00005 -0.00254 0.00827 0.00573 -3.11098 D101 0.02225 0.00008 -0.00238 0.00856 0.00618 0.02843 D102 0.00603 -0.00002 0.00012 -0.00081 -0.00069 0.00534 D103 -3.13819 0.00001 0.00028 -0.00053 -0.00024 -3.13844 D104 0.00558 -0.00003 0.00083 -0.00254 -0.00171 0.00387 D105 3.14043 0.00001 -0.00030 0.00079 0.00049 3.14092 D106 -3.11839 -0.00008 0.00063 -0.00247 -0.00183 -3.12022 D107 0.01647 -0.00004 -0.00050 0.00086 0.00036 0.01683 D108 -0.00003 0.00001 -0.00066 0.00173 0.00108 0.00105 D109 3.13636 0.00002 -0.00085 0.00238 0.00153 3.13789 D110 -3.13485 -0.00003 0.00048 -0.00161 -0.00113 -3.13598 D111 0.00153 -0.00001 0.00028 -0.00097 -0.00068 0.00085 D112 -0.00243 0.00000 0.00023 -0.00051 -0.00028 -0.00270 D113 3.13656 -0.00002 0.00048 -0.00170 -0.00122 3.13534 D114 -3.13881 -0.00001 0.00042 -0.00115 -0.00073 -3.13954 D115 0.00017 -0.00003 0.00068 -0.00234 -0.00167 -0.00150 D116 -0.00063 0.00001 0.00004 0.00006 0.00009 -0.00054 D117 -3.13958 -0.00002 -0.00013 -0.00022 -0.00035 -3.13994 D118 -3.13963 0.00002 -0.00022 0.00125 0.00103 -3.13860 D119 0.00460 -0.00001 -0.00038 0.00096 0.00058 0.00519 Item Value Threshold Converged? Maximum Force 0.001590 0.000450 NO RMS Force 0.000415 0.000300 NO Maximum Displacement 0.139411 0.001800 NO RMS Displacement 0.034676 0.001200 NO Predicted change in Energy=-3.419896D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.037024 0.032089 0.069648 2 6 0 -0.086364 0.028549 1.593301 3 6 0 1.090404 0.129481 2.352065 4 6 0 1.043509 0.111272 3.747232 5 6 0 -0.183806 -0.007762 4.406211 6 6 0 -1.360245 -0.109901 3.660807 7 6 0 -1.309978 -0.091480 2.264589 8 1 0 -2.229493 -0.178996 1.691111 9 1 0 -2.319239 -0.204569 4.163410 10 1 0 -0.221801 -0.020271 5.492290 11 1 0 1.964193 0.193933 4.319364 12 1 0 2.047559 0.234456 1.845629 13 6 0 0.876676 1.104730 -0.478996 14 6 0 1.626838 0.995933 -1.577023 15 6 0 1.722167 -0.226274 -2.455264 16 6 0 0.808634 -1.371621 -1.960722 17 6 0 0.350800 -1.383880 -0.488970 18 1 0 1.077596 -1.850290 0.178852 19 6 0 -0.911098 -2.228883 -0.565041 20 8 0 -1.429149 -2.126621 -1.862903 21 6 0 -0.516619 -1.490750 -2.701735 22 8 0 -0.799542 -1.178185 -3.821548 23 8 0 -1.469856 -2.866393 0.277934 24 1 0 1.313895 -2.328752 -2.155066 25 1 0 1.354899 0.044610 -3.455224 26 6 0 3.170700 -0.685463 -2.623160 27 6 0 4.036680 -0.786044 -1.523974 28 6 0 5.346107 -1.244095 -1.687174 29 6 0 5.811506 -1.604720 -2.955031 30 6 0 4.959285 -1.502849 -4.057348 31 6 0 3.649179 -1.046137 -3.890676 32 1 0 2.989662 -0.970389 -4.752568 33 1 0 5.313069 -1.775181 -5.048463 34 1 0 6.831376 -1.957872 -3.082739 35 1 0 6.003935 -1.315179 -0.824485 36 1 0 3.686642 -0.488095 -0.538385 37 1 0 2.234822 1.843037 -1.889945 38 1 0 0.872146 2.041831 0.074758 39 1 0 -1.053036 0.267719 -0.282850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524456 0.000000 3 C 2.547549 1.403814 0.000000 4 C 3.833855 2.433695 1.396073 0.000000 5 C 4.339229 2.814832 2.421149 1.398114 0.000000 6 C 3.829817 2.432391 2.788511 2.415454 1.396449 7 C 2.540364 1.400810 2.412118 2.788949 2.421120 8 H 2.735072 2.155376 3.399079 3.876136 3.403811 9 H 4.692910 3.412556 3.875336 3.403091 2.158184 10 H 5.426041 3.901646 3.406658 2.159523 1.086815 11 H 4.700122 3.415195 2.153584 1.087119 2.159195 12 H 2.746006 2.158633 1.087954 2.153923 3.405032 13 C 1.512091 2.525872 3.001949 4.344628 5.121280 14 C 2.531592 3.731199 4.059093 5.428682 6.331266 15 C 3.088153 4.441463 4.861697 6.248637 7.124628 16 C 2.609203 3.923337 4.575241 5.902107 6.586568 17 C 1.570805 2.553805 3.302841 4.545408 5.112955 18 H 2.190355 2.624025 2.939815 4.072127 4.780859 19 C 2.505759 3.230267 4.251753 5.281336 5.493240 20 O 3.214466 4.288726 5.404082 6.526546 6.733664 21 C 3.198377 4.576103 5.545139 6.825660 7.268626 22 O 4.145793 5.593337 6.587518 7.895946 8.333369 23 O 3.239998 3.467698 4.453337 5.217233 5.183471 24 H 3.513959 4.644120 5.138783 6.392492 7.119022 25 H 3.789766 5.250247 5.813929 7.209492 8.010775 26 C 4.249187 5.375576 5.453864 6.763255 7.818187 27 C 4.450173 5.232634 4.954030 6.127794 7.320200 28 C 5.804582 6.472471 6.026042 7.062729 8.320926 29 C 6.784772 7.624943 7.311739 8.402306 9.627145 30 C 6.659672 7.728750 7.662461 8.879761 10.015912 31 C 5.516777 6.721847 6.848447 8.152714 9.198279 32 H 5.780965 7.122490 7.435907 8.786586 9.740677 33 H 7.621337 8.747591 8.730777 9.957515 11.078370 34 H 7.814883 8.582910 8.176362 9.188540 10.445099 35 H 6.253622 6.689023 6.026632 6.895011 8.207171 36 H 3.808673 4.364239 3.934025 5.070691 6.297628 37 H 3.504401 4.562157 4.715996 6.016311 6.994055 38 H 2.205828 2.697780 2.981752 4.152527 4.906868 39 H 1.100935 2.124052 3.399444 4.545496 4.776897 6 7 8 9 10 6 C 0.000000 7 C 1.397244 0.000000 8 H 2.154082 1.087218 0.000000 9 H 1.086849 2.153351 2.474060 0.000000 10 H 2.158337 3.406942 4.301742 2.489805 0.000000 11 H 3.402632 3.876050 4.963244 4.304755 2.490022 12 H 3.876414 3.399238 4.299767 4.963243 4.302675 13 C 4.859745 3.706702 4.000700 5.786197 6.174831 14 C 6.130286 4.956344 5.189648 7.068614 7.377352 15 C 6.849900 5.611514 5.728025 7.755017 8.184440 16 C 6.156099 4.896992 4.897800 6.974997 7.644300 17 C 4.665978 3.465627 3.586420 5.492224 6.161393 18 H 4.593042 3.625497 4.002123 5.488496 5.768017 19 C 4.748643 3.568530 3.321208 5.332819 6.484162 20 O 5.880755 4.603497 4.130956 6.387722 7.745531 21 C 6.565089 5.220321 4.894050 7.213454 8.330142 22 O 7.579001 6.203429 5.782088 8.186389 9.403303 23 O 4.365099 3.416504 3.129891 4.785779 6.070219 24 H 6.774859 5.605663 5.654213 7.591770 8.134464 25 H 7.617991 6.311604 6.275558 8.461972 9.085603 26 C 7.768461 6.657281 6.930478 8.742324 8.821115 27 C 7.514381 6.589566 7.068960 8.548810 8.243120 28 C 8.652310 7.826138 8.362832 9.698839 9.167554 29 C 9.871059 8.958229 9.395583 10.896864 10.500881 30 C 10.072074 9.014572 9.299241 11.056369 10.965275 31 C 9.110201 7.961903 8.152733 10.059749 10.201810 32 H 9.510364 8.276466 8.329879 10.405075 10.778373 33 H 11.097643 10.009013 10.240112 12.065553 12.034200 34 H 10.770008 9.917610 10.394873 11.803156 11.270879 35 H 8.706416 8.033252 8.683805 9.766666 8.963159 36 H 6.576269 5.742838 6.329838 7.632684 7.201654 37 H 6.895602 5.793800 6.069818 7.846992 8.000269 38 H 4.740598 3.756067 4.143046 5.652285 5.899036 39 H 3.973588 2.585437 2.340966 4.647102 5.841757 11 12 13 14 15 11 H 0.000000 12 H 2.475471 0.000000 13 C 5.003649 2.744490 0.000000 14 C 5.960234 3.531487 1.334257 0.000000 15 C 6.791961 4.337722 2.528253 1.508040 0.000000 16 C 6.574629 4.313088 2.886599 2.534166 1.546265 17 C 5.311554 3.308830 2.543585 2.911296 2.662144 18 H 4.701993 2.839919 3.034020 3.389064 3.160928 19 C 6.163988 4.542359 3.783718 4.226662 3.810180 20 O 7.424295 5.604944 4.204005 4.378485 3.727332 21 C 7.634685 5.498169 3.690306 3.470299 2.582985 22 O 8.706055 6.497572 4.381103 3.956261 3.021901 23 O 6.123026 4.944203 4.674289 5.286582 4.962823 24 H 6.978902 4.807688 3.845670 3.389042 2.162688 25 H 7.799856 5.349286 3.195385 2.122876 1.099174 26 C 7.101242 4.698699 3.614523 2.510977 1.528820 27 C 6.276954 4.043791 3.827875 2.997598 2.556875 28 C 7.041574 5.054427 5.191579 4.343135 3.841726 29 C 8.423407 6.371515 6.150155 5.116028 4.344257 30 C 9.056431 6.807460 6.022604 4.847796 3.830828 31 C 8.472408 6.091822 4.894135 3.689567 2.538889 32 H 9.203650 6.773139 5.199447 3.975902 2.727243 33 H 10.141428 7.888644 6.989671 5.772198 4.692373 34 H 9.116516 7.209717 7.184529 6.170847 5.431037 35 H 6.712385 5.018345 5.680150 5.006648 4.709425 36 H 5.199011 2.981978 3.230562 2.742973 2.757197 37 H 6.430264 4.071500 2.092949 1.088646 2.205550 38 H 4.756466 2.790015 1.088495 2.095672 3.502549 39 H 5.503588 3.761013 2.112546 3.063806 3.558815 16 17 18 19 20 16 C 0.000000 17 C 1.541368 0.000000 18 H 2.208901 1.091677 0.000000 19 C 2.374931 1.520593 2.156760 0.000000 20 O 2.363740 2.368031 3.244826 1.401171 0.000000 21 C 1.523019 2.379110 3.311884 2.294758 1.393084 22 O 2.467047 3.531526 4.469740 3.423631 2.265442 23 O 3.526675 2.469975 2.744412 1.195507 2.265414 24 H 1.099618 2.143878 2.394147 2.736558 2.765956 25 H 2.130177 3.442014 4.107804 4.319337 3.873068 26 C 2.547350 3.604773 3.686350 4.824839 4.879912 27 C 3.309672 3.874836 3.576089 5.242313 5.638023 28 C 4.547500 5.138904 4.697841 6.432854 6.834752 29 C 5.106047 5.995793 5.682555 7.162055 7.341131 30 C 4.651985 5.829717 5.756180 6.869114 6.783566 31 C 3.449545 4.750261 4.880652 5.766703 5.573933 32 H 3.565428 5.031187 5.361821 5.859618 5.404899 33 H 5.476034 6.750275 6.728276 7.684216 7.465174 34 H 6.154351 7.003925 6.614796 8.146051 8.351811 35 H 5.318399 5.663499 5.055872 6.979960 7.549005 36 H 3.329654 3.454377 3.029377 4.916327 5.532670 37 H 3.517534 3.990647 4.388594 5.313447 5.402185 38 H 3.974778 3.510710 3.898929 4.672076 5.140669 39 H 2.994746 2.177388 3.039527 2.516506 2.893249 21 22 23 24 25 21 C 0.000000 22 O 1.196547 0.000000 23 O 3.417526 4.483873 0.000000 24 H 2.086115 2.927044 3.736017 0.000000 25 H 2.535282 2.504205 5.512681 2.706463 0.000000 26 C 3.775047 4.176330 5.891312 2.523338 2.126610 27 C 4.755655 5.368581 6.156026 3.192457 3.407588 28 C 5.954975 6.506067 7.276734 4.201683 4.551538 29 C 6.334217 6.681223 8.066109 4.625221 4.778266 30 C 5.641219 5.772790 7.873231 4.194002 3.968473 31 C 4.354898 4.451218 6.848004 3.179779 2.577415 32 H 4.095205 3.907435 6.984847 3.376442 2.320727 33 H 6.290731 6.263046 8.693062 4.967049 4.638659 34 H 7.372679 7.706144 9.001666 5.607202 5.842985 35 H 6.787673 7.435621 7.712272 4.979382 5.512109 36 H 4.832474 5.601896 5.736911 3.410514 3.772102 37 H 4.398132 4.697472 6.372054 4.280447 2.541397 38 H 4.702840 5.323931 5.442142 4.926384 4.084448 39 H 3.038250 3.831094 3.211055 3.981108 3.988971 26 27 28 29 30 26 C 0.000000 27 C 1.402942 0.000000 28 C 2.433215 1.396798 0.000000 29 C 2.815853 2.422429 1.397894 0.000000 30 C 2.433937 2.789801 2.415431 1.397054 0.000000 31 C 1.402007 2.412277 2.788220 2.421385 1.397406 32 H 2.156000 3.399124 3.876131 3.405337 2.155518 33 H 3.414575 3.876801 3.403147 2.158693 1.087032 34 H 3.902663 3.407822 2.159421 1.086812 2.159081 35 H 3.414527 2.153918 1.087208 2.158724 3.402633 36 H 2.156720 1.087514 2.155244 3.406182 3.877170 37 H 2.794062 3.208223 4.387664 5.080758 4.828590 38 H 4.472163 4.535096 5.823920 6.846476 6.807625 39 H 4.921946 5.343783 6.723596 7.600560 7.316403 31 32 33 34 35 31 C 0.000000 32 H 1.087915 0.000000 33 H 2.154183 2.476583 0.000000 34 H 3.407403 4.303744 2.490522 0.000000 35 H 3.875408 4.963321 4.304752 2.489463 0.000000 36 H 3.398628 4.298573 4.964138 4.303874 2.477048 37 H 3.788226 4.084086 5.704677 6.082595 5.031475 38 H 5.742136 6.071278 7.780666 7.840907 6.197855 39 H 6.070705 6.152618 8.210469 8.657747 7.252570 36 37 38 39 36 H 0.000000 37 H 3.060829 0.000000 38 H 3.833779 2.399263 0.000000 39 H 4.806361 3.984269 2.642287 0.000000 Stoichiometry C20H16O3 Framework group C1[X(C20H16O3)] Deg. of freedom 111 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 -1.350462 0.281331 0.774921 2 6 0 -2.571671 -0.547451 0.393173 3 6 0 -2.453209 -1.918321 0.115008 4 6 0 -3.570877 -2.671744 -0.248575 5 6 0 -4.826913 -2.064362 -0.339043 6 6 0 -4.955490 -0.701023 -0.065466 7 6 0 -3.834952 0.050331 0.298063 8 1 0 -3.941763 1.112849 0.502243 9 1 0 -5.927124 -0.218961 -0.134621 10 1 0 -5.698065 -2.650179 -0.620256 11 1 0 -3.461772 -3.733058 -0.457231 12 1 0 -1.480818 -2.399629 0.195260 13 6 0 -0.476079 -0.410058 1.796614 14 6 0 0.854800 -0.335022 1.854685 15 6 0 1.731774 0.429676 0.895343 16 6 0 0.907634 1.171873 -0.182094 17 6 0 -0.522893 0.691207 -0.495732 18 1 0 -0.548465 -0.122636 -1.222894 19 6 0 -1.147184 1.944949 -1.087840 20 8 0 -0.461565 3.056903 -0.581122 21 6 0 0.686077 2.652580 0.097203 22 8 0 1.354194 3.422950 0.723201 23 8 0 -2.080654 2.073578 -1.823589 24 1 0 1.473034 1.156393 -1.125092 25 1 0 2.258884 1.208580 1.464244 26 6 0 2.802028 -0.468658 0.274986 27 6 0 2.485211 -1.737167 -0.233697 28 6 0 3.466253 -2.530837 -0.832607 29 6 0 4.782207 -2.068996 -0.927859 30 6 0 5.109781 -0.809708 -0.419283 31 6 0 4.125754 -0.017121 0.177573 32 1 0 4.386494 0.963302 0.570439 33 1 0 6.131305 -0.443564 -0.483045 34 1 0 5.546386 -2.687817 -1.390732 35 1 0 3.203348 -3.511697 -1.220959 36 1 0 1.467547 -2.110152 -0.144654 37 1 0 1.381469 -0.861687 2.648659 38 1 0 -1.012855 -0.981294 2.551851 39 1 0 -1.724144 1.203234 1.246635 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4132191 0.1796822 0.1416821 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1816.3915342413 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 4.43D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/246454/Gau-26976.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003490 0.000231 0.001245 Ang= -0.43 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) = -997.438131264 A.U. after 12 cycles NFock= 12 Conv=0.46D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000873650 -0.000460549 -0.000006327 2 6 -0.000010622 -0.000378232 0.001279425 3 6 -0.001415352 0.000063328 0.000319517 4 6 -0.001168439 -0.000081744 -0.000663476 5 6 0.000173622 -0.000032513 -0.001289384 6 6 0.000960301 0.000090662 -0.000765176 7 6 0.001075631 0.000001564 0.000830699 8 1 0.000031909 0.000073376 0.000172687 9 1 0.000196160 0.000033736 -0.000085466 10 1 0.000018987 0.000012546 -0.000169216 11 1 -0.000166769 -0.000014527 -0.000124820 12 1 -0.000087849 -0.000089622 0.000135254 13 6 0.000094952 0.000335399 0.000726948 14 6 -0.000009680 0.000274888 -0.000296673 15 6 0.000491397 0.000296777 0.000410355 16 6 -0.001088481 -0.000111550 0.000654576 17 6 -0.000047215 0.001097999 0.000957071 18 1 -0.000297122 0.000272662 0.000180586 19 6 0.001055228 -0.000676806 -0.001580412 20 8 0.000837430 0.001332561 -0.000074513 21 6 -0.000625892 -0.003043299 0.000857425 22 8 -0.000537153 0.001052818 -0.000889040 23 8 -0.000398545 0.000341463 0.000250541 24 1 -0.000017074 0.000450891 -0.000216716 25 1 0.000227255 0.000076103 0.000214633 26 6 0.001232078 -0.000700048 -0.000409020 27 6 0.000463522 -0.000071214 -0.001294342 28 6 -0.000717486 0.000012490 -0.001050478 29 6 -0.001210200 0.000452291 0.000285934 30 6 -0.000554261 0.000357689 0.001041883 31 6 0.001033254 -0.000385766 0.001186947 32 1 0.000066609 0.000022133 0.000042339 33 1 -0.000022534 0.000024667 0.000191006 34 1 -0.000160166 0.000055462 0.000004554 35 1 -0.000106702 0.000041745 -0.000205253 36 1 0.000178522 -0.000290652 -0.000232125 37 1 -0.000220794 -0.000123189 -0.000088767 38 1 0.000092484 0.000044866 -0.000350068 39 1 -0.000240653 -0.000358406 0.000048891 ------------------------------------------------------------------- Cartesian Forces: Max 0.003043299 RMS 0.000648984 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 0.001791692 RMS 0.000411584 Search for a local minimum. Step number 5 out of a maximum of 234 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 3 4 5 DE= -2.66D-04 DEPred=-3.42D-04 R= 7.79D-01 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 1.4270D+00 6.8651D-01 Trust test= 7.79D-01 RLast= 2.29D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00270 0.00477 0.00510 0.00615 0.00927 Eigenvalues --- 0.01172 0.01323 0.01383 0.01776 0.01858 Eigenvalues --- 0.01874 0.02353 0.02808 0.02814 0.02828 Eigenvalues --- 0.02831 0.02833 0.02837 0.02847 0.02849 Eigenvalues --- 0.02859 0.02860 0.02861 0.02863 0.02865 Eigenvalues --- 0.02865 0.02867 0.02868 0.03208 0.03586 Eigenvalues --- 0.04067 0.04471 0.05086 0.05398 0.05558 Eigenvalues --- 0.05829 0.06163 0.06367 0.06461 0.07584 Eigenvalues --- 0.09232 0.14463 0.15904 0.15975 0.15996 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16062 0.16184 Eigenvalues --- 0.16950 0.18395 0.21229 0.21996 0.22000 Eigenvalues --- 0.22000 0.22007 0.23023 0.23461 0.23507 Eigenvalues --- 0.24527 0.24886 0.24990 0.25119 0.26002 Eigenvalues --- 0.26657 0.27546 0.29338 0.30235 0.30395 Eigenvalues --- 0.30566 0.30956 0.31451 0.31828 0.31951 Eigenvalues --- 0.32025 0.32183 0.33224 0.33226 0.33236 Eigenvalues --- 0.33249 0.33260 0.33264 0.33278 0.33294 Eigenvalues --- 0.33305 0.33332 0.33358 0.33822 0.45544 Eigenvalues --- 0.49669 0.50422 0.50435 0.50594 0.50632 Eigenvalues --- 0.54764 0.56112 0.56139 0.56486 0.56639 Eigenvalues --- 0.56750 0.56901 0.56933 0.62179 0.98849 Eigenvalues --- 0.99484 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-6.41845431D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.79484 0.16829 0.03686 Iteration 1 RMS(Cart)= 0.02398150 RMS(Int)= 0.00011402 Iteration 2 RMS(Cart)= 0.00018941 RMS(Int)= 0.00003451 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003451 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88080 -0.00035 -0.00016 -0.00032 -0.00048 2.88032 R2 2.85744 0.00041 0.00096 -0.00107 -0.00012 2.85732 R3 2.96839 -0.00089 -0.00242 0.00179 -0.00065 2.96775 R4 2.08046 0.00013 0.00007 0.00042 0.00049 2.08095 R5 2.65282 -0.00179 -0.00053 -0.00182 -0.00235 2.65047 R6 2.64715 -0.00124 -0.00040 -0.00125 -0.00164 2.64550 R7 2.63820 -0.00149 -0.00028 -0.00182 -0.00210 2.63609 R8 2.05593 -0.00015 -0.00018 0.00033 0.00015 2.05609 R9 2.64205 -0.00154 -0.00031 -0.00185 -0.00216 2.63990 R10 2.05436 -0.00021 -0.00033 0.00051 0.00018 2.05453 R11 2.63891 -0.00141 -0.00022 -0.00182 -0.00204 2.63687 R12 2.05378 -0.00017 -0.00031 0.00056 0.00025 2.05403 R13 2.64041 -0.00161 -0.00029 -0.00195 -0.00224 2.63817 R14 2.05385 -0.00022 -0.00033 0.00050 0.00017 2.05401 R15 2.05454 -0.00012 -0.00018 0.00038 0.00021 2.05475 R16 2.52138 0.00032 0.00014 0.00040 0.00054 2.52192 R17 2.05696 -0.00014 -0.00036 0.00062 0.00025 2.05721 R18 2.84978 0.00012 0.00034 -0.00020 0.00015 2.84993 R19 2.05724 -0.00019 -0.00034 0.00043 0.00009 2.05734 R20 2.92202 0.00037 -0.00139 0.00377 0.00238 2.92440 R21 2.07714 -0.00025 -0.00037 0.00041 0.00004 2.07717 R22 2.88905 0.00038 0.00080 -0.00043 0.00037 2.88942 R23 2.91276 -0.00006 0.00136 -0.00324 -0.00187 2.91089 R24 2.87809 0.00059 0.00048 0.00067 0.00109 2.87918 R25 2.07798 -0.00036 -0.00035 0.00021 -0.00014 2.07783 R26 2.06297 -0.00020 -0.00045 0.00078 0.00033 2.06330 R27 2.87350 -0.00032 0.00061 -0.00213 -0.00145 2.87206 R28 2.64783 -0.00053 -0.00173 0.00194 0.00024 2.64807 R29 2.25918 0.00018 0.00014 0.00009 0.00023 2.25942 R30 2.63255 -0.00159 -0.00078 -0.00136 -0.00219 2.63035 R31 2.26115 0.00123 0.00012 0.00097 0.00108 2.26223 R32 2.65118 -0.00142 -0.00034 -0.00162 -0.00197 2.64921 R33 2.64941 -0.00131 -0.00035 -0.00144 -0.00179 2.64762 R34 2.63957 -0.00139 -0.00031 -0.00160 -0.00191 2.63766 R35 2.05510 -0.00035 -0.00034 0.00015 -0.00018 2.05492 R36 2.64164 -0.00161 -0.00028 -0.00201 -0.00229 2.63935 R37 2.05453 -0.00023 -0.00035 0.00049 0.00014 2.05467 R38 2.64005 -0.00150 -0.00032 -0.00178 -0.00210 2.63795 R39 2.05378 -0.00017 -0.00031 0.00058 0.00026 2.05404 R40 2.64071 -0.00155 -0.00026 -0.00193 -0.00219 2.63852 R41 2.05419 -0.00019 -0.00033 0.00055 0.00022 2.05442 R42 2.05586 -0.00007 -0.00021 0.00057 0.00036 2.05622 A1 1.96476 0.00027 0.00027 0.00211 0.00238 1.96714 A2 1.94050 -0.00028 0.00063 -0.00227 -0.00163 1.93887 A3 1.86569 -0.00007 -0.00118 0.00122 0.00004 1.86573 A4 1.94038 0.00015 0.00097 -0.00176 -0.00079 1.93959 A5 1.86466 0.00007 -0.00015 0.00157 0.00142 1.86608 A6 1.88275 -0.00017 -0.00073 -0.00069 -0.00142 1.88132 A7 2.10938 -0.00011 -0.00049 0.00066 0.00017 2.10955 A8 2.10300 0.00010 0.00042 -0.00042 0.00000 2.10300 A9 2.07074 0.00001 0.00008 -0.00027 -0.00018 2.07055 A10 2.10721 -0.00001 0.00003 -0.00006 -0.00002 2.10719 A11 2.08613 0.00008 0.00025 -0.00004 0.00021 2.08634 A12 2.08979 -0.00007 -0.00028 0.00011 -0.00018 2.08961 A13 2.09627 0.00006 -0.00004 0.00024 0.00020 2.09647 A14 2.09036 -0.00005 -0.00005 -0.00003 -0.00008 2.09028 A15 2.09654 -0.00001 0.00009 -0.00021 -0.00012 2.09642 A16 2.08767 -0.00002 -0.00002 -0.00003 -0.00005 2.08762 A17 2.09750 -0.00001 0.00002 -0.00006 -0.00004 2.09746 A18 2.09801 0.00002 0.00001 0.00008 0.00009 2.09810 A19 2.09685 -0.00005 -0.00001 -0.00014 -0.00014 2.09670 A20 2.09772 0.00001 0.00000 -0.00007 -0.00007 2.09765 A21 2.08862 0.00004 0.00000 0.00021 0.00021 2.08884 A22 2.10763 0.00000 -0.00005 0.00025 0.00020 2.10783 A23 2.08621 0.00013 0.00014 0.00040 0.00053 2.08674 A24 2.08932 -0.00013 -0.00009 -0.00064 -0.00073 2.08859 A25 2.19013 -0.00029 -0.00070 -0.00067 -0.00135 2.18878 A26 2.00822 0.00046 0.00041 0.00186 0.00226 2.01048 A27 2.08427 -0.00017 0.00018 -0.00125 -0.00107 2.08319 A28 2.19062 0.00001 -0.00046 0.00045 -0.00001 2.19061 A29 2.07956 0.00006 0.00054 -0.00067 -0.00015 2.07940 A30 2.01301 -0.00007 -0.00008 0.00025 0.00015 2.01315 A31 1.95704 -0.00002 0.00001 0.00101 0.00103 1.95808 A32 1.88489 -0.00012 0.00074 -0.00433 -0.00359 1.88129 A33 1.94688 0.00050 -0.00012 0.00466 0.00454 1.95141 A34 1.85053 0.00005 0.00045 -0.00158 -0.00112 1.84941 A35 1.95241 -0.00022 0.00034 -0.00065 -0.00033 1.95208 A36 1.86575 -0.00022 -0.00145 0.00030 -0.00114 1.86461 A37 2.07918 -0.00019 -0.00054 -0.00070 -0.00119 2.07799 A38 2.00029 0.00026 0.00185 -0.00226 -0.00042 1.99988 A39 1.89309 -0.00026 -0.00035 -0.00218 -0.00253 1.89056 A40 1.77776 0.00005 0.00020 0.00168 0.00185 1.77960 A41 1.87372 0.00033 -0.00027 0.00292 0.00262 1.87635 A42 1.81909 -0.00017 -0.00106 0.00123 0.00018 1.81927 A43 1.98857 0.00023 -0.00106 0.00195 0.00087 1.98945 A44 1.90917 -0.00028 0.00079 -0.00268 -0.00188 1.90729 A45 1.89002 0.00016 0.00004 0.00144 0.00149 1.89151 A46 1.97116 0.00032 0.00108 0.00039 0.00145 1.97262 A47 1.77537 -0.00058 -0.00113 -0.00087 -0.00196 1.77341 A48 1.92376 0.00014 0.00012 0.00001 0.00011 1.92387 A49 1.88873 0.00038 0.00027 0.00004 0.00015 1.88889 A50 2.27697 -0.00018 -0.00019 -0.00117 -0.00167 2.27530 A51 2.11676 -0.00022 -0.00007 -0.00043 -0.00082 2.11594 A52 1.92716 0.00020 0.00099 -0.00187 -0.00087 1.92629 A53 1.88885 -0.00010 -0.00065 0.00176 0.00109 1.88994 A54 2.26615 0.00010 0.00095 -0.00199 -0.00094 2.26521 A55 2.12689 0.00003 -0.00017 0.00088 0.00081 2.12771 A56 2.11804 0.00046 0.00033 0.00074 0.00106 2.11910 A57 2.09429 -0.00018 -0.00002 -0.00038 -0.00040 2.09390 A58 2.07057 -0.00028 -0.00027 -0.00044 -0.00072 2.06985 A59 2.10670 0.00008 0.00013 0.00017 0.00030 2.10700 A60 2.08488 0.00010 0.00052 -0.00046 0.00006 2.08494 A61 2.09147 -0.00018 -0.00066 0.00033 -0.00033 2.09114 A62 2.09748 0.00007 0.00008 0.00001 0.00009 2.09757 A63 2.08972 -0.00001 -0.00015 0.00042 0.00027 2.08999 A64 2.09598 -0.00006 0.00007 -0.00042 -0.00035 2.09562 A65 2.08717 -0.00004 -0.00014 0.00006 -0.00008 2.08709 A66 2.09766 0.00003 0.00010 -0.00001 0.00009 2.09775 A67 2.09834 0.00000 0.00005 -0.00005 0.00000 2.09834 A68 2.09627 -0.00003 -0.00003 -0.00008 -0.00012 2.09616 A69 2.09741 -0.00004 0.00008 -0.00037 -0.00030 2.09711 A70 2.08950 0.00006 -0.00004 0.00045 0.00041 2.08991 A71 2.10816 0.00019 0.00024 0.00031 0.00054 2.10870 A72 2.08454 -0.00008 0.00004 -0.00025 -0.00021 2.08433 A73 2.09049 -0.00011 -0.00027 -0.00005 -0.00033 2.09016 D1 -0.78932 0.00002 -0.00840 0.01983 0.01143 -0.77789 D2 2.36526 0.00001 -0.00986 0.02227 0.01241 2.37767 D3 1.40098 0.00022 -0.00640 0.01734 0.01094 1.41192 D4 -1.72763 0.00020 -0.00786 0.01978 0.01192 -1.71571 D5 -2.83148 -0.00018 -0.00764 0.01600 0.00836 -2.82312 D6 0.32310 -0.00019 -0.00909 0.01844 0.00935 0.33244 D7 2.53489 0.00000 0.00341 0.00021 0.00362 2.53851 D8 -0.64342 -0.00010 0.00064 -0.00175 -0.00112 -0.64453 D9 0.34453 0.00004 0.00160 0.00298 0.00457 0.34910 D10 -2.83378 -0.00006 -0.00118 0.00102 -0.00017 -2.83395 D11 -1.70552 0.00011 0.00204 0.00383 0.00587 -1.69965 D12 1.39936 0.00002 -0.00073 0.00187 0.00113 1.40049 D13 -2.85450 -0.00051 -0.00224 -0.00580 -0.00803 -2.86253 D14 -0.62981 -0.00014 -0.00096 -0.00598 -0.00695 -0.63676 D15 1.46721 -0.00003 -0.00032 -0.00668 -0.00702 1.46019 D16 -0.65067 -0.00025 -0.00065 -0.00610 -0.00674 -0.65741 D17 1.57402 0.00013 0.00062 -0.00628 -0.00566 1.56836 D18 -2.61215 0.00023 0.00127 -0.00698 -0.00574 -2.61788 D19 1.38835 -0.00017 -0.00073 -0.00560 -0.00632 1.38203 D20 -2.67015 0.00020 0.00055 -0.00578 -0.00523 -2.67538 D21 -0.57313 0.00031 0.00119 -0.00648 -0.00531 -0.57844 D22 -3.12929 0.00001 -0.00103 0.00218 0.00116 -3.12813 D23 0.02461 -0.00004 -0.00114 0.00097 -0.00017 0.02444 D24 -0.00044 0.00002 0.00040 -0.00021 0.00019 -0.00025 D25 -3.12973 -0.00002 0.00029 -0.00142 -0.00114 -3.13087 D26 3.12943 0.00000 0.00104 -0.00208 -0.00105 3.12838 D27 -0.00381 -0.00003 0.00084 -0.00248 -0.00164 -0.00545 D28 0.00053 -0.00002 -0.00038 0.00030 -0.00009 0.00045 D29 -3.13270 -0.00005 -0.00058 -0.00010 -0.00068 -3.13338 D30 -0.00055 -0.00001 -0.00016 0.00014 -0.00002 -0.00057 D31 -3.13792 -0.00002 -0.00013 -0.00023 -0.00036 -3.13828 D32 3.12871 0.00004 -0.00004 0.00135 0.00131 3.13003 D33 -0.00866 0.00003 -0.00001 0.00098 0.00097 -0.00769 D34 0.00145 -0.00001 -0.00011 -0.00015 -0.00026 0.00119 D35 -3.13968 0.00001 -0.00002 0.00019 0.00017 -3.13951 D36 3.13881 0.00000 -0.00014 0.00022 0.00008 3.13889 D37 -0.00233 0.00002 -0.00005 0.00056 0.00051 -0.00182 D38 -0.00136 0.00002 0.00013 0.00023 0.00036 -0.00100 D39 3.13972 0.00003 0.00008 0.00057 0.00064 3.14037 D40 3.13977 0.00000 0.00004 -0.00010 -0.00006 3.13971 D41 -0.00233 0.00001 -0.00001 0.00023 0.00022 -0.00211 D42 0.00037 0.00000 0.00012 -0.00031 -0.00019 0.00018 D43 3.13359 0.00003 0.00032 0.00009 0.00041 3.13400 D44 -3.14072 -0.00001 0.00017 -0.00064 -0.00047 -3.14119 D45 -0.00750 0.00002 0.00037 -0.00024 0.00013 -0.00737 D46 -0.02339 0.00000 -0.00516 0.01024 0.00507 -0.01832 D47 3.12126 -0.00004 -0.00330 -0.00104 -0.00435 3.11690 D48 -3.12680 0.00009 -0.00229 0.01223 0.00993 -3.11687 D49 0.01785 0.00005 -0.00043 0.00094 0.00050 0.01835 D50 0.02375 0.00011 0.00772 -0.02005 -0.01234 0.01141 D51 2.05627 0.00009 0.00873 -0.02407 -0.01533 2.04094 D52 -2.18162 0.00002 0.00735 -0.02369 -0.01635 -2.19797 D53 -3.12079 0.00015 0.00593 -0.00915 -0.00323 -3.12403 D54 -1.08827 0.00012 0.00694 -0.01316 -0.00623 -1.09449 D55 0.95702 0.00006 0.00556 -0.01279 -0.00724 0.94978 D56 -0.37895 -0.00008 -0.00670 0.01714 0.01044 -0.36851 D57 1.73163 0.00006 -0.00516 0.01685 0.01168 1.74331 D58 -2.52748 -0.00017 -0.00562 0.01559 0.00997 -2.51751 D59 -2.43207 0.00004 -0.00788 0.02277 0.01490 -2.41717 D60 -0.32149 0.00019 -0.00633 0.02249 0.01614 -0.30535 D61 1.70259 -0.00004 -0.00679 0.02122 0.01443 1.71701 D62 1.82341 0.00039 -0.00659 0.02368 0.01709 1.84050 D63 -2.34919 0.00054 -0.00505 0.02339 0.01833 -2.33086 D64 -0.32511 0.00031 -0.00550 0.02212 0.01662 -0.30849 D65 0.80546 0.00002 0.00872 -0.02443 -0.01571 0.78975 D66 -2.36211 0.00000 0.01032 -0.02830 -0.01798 -2.38009 D67 -1.40245 -0.00018 0.00853 -0.02896 -0.02044 -1.42289 D68 1.71317 -0.00019 0.01013 -0.03283 -0.02271 1.69046 D69 2.86229 0.00001 0.00866 -0.02690 -0.01824 2.84405 D70 -0.30528 -0.00001 0.01026 -0.03077 -0.02051 -0.32579 D71 0.70978 0.00023 0.00361 -0.00521 -0.00160 0.70818 D72 -1.48251 0.00015 0.00249 -0.00347 -0.00098 -1.48349 D73 2.73927 0.00018 0.00252 -0.00315 -0.00062 2.73865 D74 -1.50964 -0.00003 0.00133 -0.00315 -0.00182 -1.51146 D75 2.58126 -0.00011 0.00021 -0.00142 -0.00120 2.58006 D76 0.51985 -0.00009 0.00024 -0.00109 -0.00084 0.51901 D77 2.86781 0.00002 0.00250 -0.00615 -0.00365 2.86417 D78 0.67552 -0.00005 0.00138 -0.00442 -0.00303 0.67250 D79 -1.38589 -0.00003 0.00141 -0.00409 -0.00267 -1.38855 D80 -2.71859 0.00011 -0.00049 0.01274 0.01225 -2.70634 D81 0.47786 -0.00048 -0.01376 -0.00122 -0.01496 0.46290 D82 -0.44909 0.00007 0.00021 0.01165 0.01189 -0.43719 D83 2.74736 -0.00051 -0.01305 -0.00230 -0.01532 2.73204 D84 1.49824 0.00040 -0.00036 0.01581 0.01545 1.51369 D85 -1.58850 -0.00019 -0.01362 0.00185 -0.01176 -1.60026 D86 1.65319 -0.00019 -0.00255 -0.00777 -0.01032 1.64287 D87 -1.44713 0.00035 -0.00341 0.03681 0.03339 -1.41374 D88 -0.44698 -0.00023 -0.00079 -0.01018 -0.01097 -0.45795 D89 2.73589 0.00031 -0.00166 0.03441 0.03274 2.76863 D90 -2.54212 -0.00035 -0.00148 -0.01015 -0.01163 -2.55375 D91 0.64075 0.00019 -0.00235 0.03444 0.03208 0.67283 D92 0.17767 0.00038 0.00122 0.01846 0.01970 0.19736 D93 -3.00067 -0.00010 0.00198 -0.02125 -0.01927 -3.01995 D94 0.18005 -0.00029 -0.00082 -0.01932 -0.02014 0.15991 D95 -3.01113 0.00025 0.01118 -0.00681 0.00443 -3.00670 D96 3.10896 0.00001 0.00122 -0.00204 -0.00082 3.10814 D97 -0.05007 0.00008 0.00120 -0.00005 0.00115 -0.04892 D98 -0.00700 0.00003 -0.00036 0.00177 0.00141 -0.00558 D99 3.11716 0.00009 -0.00038 0.00376 0.00339 3.12054 D100 -3.11098 -0.00002 -0.00141 0.00238 0.00097 -3.11001 D101 0.02843 0.00001 -0.00148 0.00344 0.00196 0.03038 D102 0.00534 -0.00003 0.00015 -0.00136 -0.00121 0.00413 D103 -3.13844 0.00001 0.00008 -0.00030 -0.00022 -3.13866 D104 0.00387 0.00000 0.00043 -0.00116 -0.00074 0.00313 D105 3.14092 -0.00001 -0.00013 -0.00002 -0.00015 3.14077 D106 -3.12022 -0.00007 0.00043 -0.00315 -0.00272 -3.12294 D107 0.01683 -0.00008 -0.00012 -0.00201 -0.00213 0.01470 D108 0.00105 -0.00002 -0.00028 0.00011 -0.00017 0.00088 D109 3.13789 -0.00001 -0.00039 0.00077 0.00038 3.13827 D110 -3.13598 -0.00001 0.00028 -0.00104 -0.00077 -3.13675 D111 0.00085 0.00000 0.00017 -0.00038 -0.00022 0.00064 D112 -0.00270 0.00002 0.00008 0.00030 0.00038 -0.00233 D113 3.13534 0.00001 0.00029 -0.00017 0.00012 3.13546 D114 -3.13954 0.00001 0.00019 -0.00036 -0.00017 -3.13971 D115 -0.00150 0.00000 0.00040 -0.00083 -0.00043 -0.00192 D116 -0.00054 0.00001 -0.00002 0.00034 0.00032 -0.00022 D117 -3.13994 -0.00003 0.00006 -0.00073 -0.00067 -3.14060 D118 -3.13860 0.00001 -0.00023 0.00081 0.00058 -3.13802 D119 0.00519 -0.00002 -0.00015 -0.00025 -0.00041 0.00478 Item Value Threshold Converged? Maximum Force 0.001792 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.091603 0.001800 NO RMS Displacement 0.023953 0.001200 NO Predicted change in Energy=-8.353110D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.030147 0.036818 0.076826 2 6 0 -0.093579 0.030759 1.599694 3 6 0 1.073945 0.141430 2.369005 4 6 0 1.014197 0.119512 3.762513 5 6 0 -0.216874 -0.013032 4.409374 6 6 0 -1.384446 -0.124626 3.653478 7 6 0 -1.321317 -0.102586 2.259022 8 1 0 -2.235089 -0.197246 1.677352 9 1 0 -2.347163 -0.229309 4.147085 10 1 0 -0.264693 -0.028275 5.495160 11 1 0 1.928771 0.209593 4.343434 12 1 0 2.035023 0.255801 1.871949 13 6 0 0.890117 1.107322 -0.464810 14 6 0 1.645089 0.996481 -1.559677 15 6 0 1.734582 -0.223094 -2.442315 16 6 0 0.821790 -1.370732 -1.947768 17 6 0 0.360514 -1.379441 -0.478105 18 1 0 1.085426 -1.842684 0.194238 19 6 0 -0.898640 -2.226824 -0.557788 20 8 0 -1.419690 -2.116740 -1.853945 21 6 0 -0.500370 -1.495662 -2.694516 22 8 0 -0.782033 -1.173966 -3.812673 23 8 0 -1.474781 -2.839480 0.292064 24 1 0 1.332139 -2.325518 -2.139922 25 1 0 1.359172 0.054289 -3.437480 26 6 0 3.180215 -0.685450 -2.627430 27 6 0 4.063544 -0.774496 -1.542474 28 6 0 5.368546 -1.236180 -1.721466 29 6 0 5.812110 -1.613020 -2.991097 30 6 0 4.942487 -1.523923 -4.079433 31 6 0 3.637106 -1.063326 -3.896848 32 1 0 2.963678 -0.997001 -4.748942 33 1 0 5.279727 -1.809366 -5.072754 34 1 0 6.829285 -1.969649 -3.131214 35 1 0 6.040585 -1.298091 -0.868988 36 1 0 3.729857 -0.466229 -0.554496 37 1 0 2.254986 1.842857 -1.871012 38 1 0 0.884251 2.045904 0.086682 39 1 0 -1.043290 0.272170 -0.284808 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524200 0.000000 3 C 2.546379 1.402570 0.000000 4 C 3.831681 2.431631 1.394961 0.000000 5 C 4.336856 2.812725 2.419335 1.396973 0.000000 6 C 3.827875 2.430743 2.786457 2.413499 1.395369 7 C 2.539395 1.399941 2.410170 2.786474 2.419055 8 H 2.734636 2.155013 3.397469 3.873769 3.401628 9 H 4.691097 3.411082 3.873371 3.401222 2.157244 10 H 5.423798 3.899669 3.404937 2.158579 1.086945 11 H 4.697995 3.413209 2.152613 1.087212 2.158171 12 H 2.745059 2.157711 1.088033 2.152881 3.403210 13 C 1.512030 2.527612 2.999541 4.342974 5.122333 14 C 2.530912 3.733257 4.061017 5.430728 6.333687 15 C 3.086729 4.443473 4.870125 6.255895 7.127268 16 C 2.608827 3.922571 4.580911 5.904672 6.582965 17 C 1.570463 2.551885 3.305763 4.544998 5.107632 18 H 2.188794 2.622051 2.943884 4.072821 4.776084 19 C 2.506210 3.224830 4.250392 5.275342 5.480727 20 O 3.208819 4.277609 5.399153 6.516841 6.715766 21 C 3.201554 4.575553 5.549575 6.826121 7.262494 22 O 4.142407 5.587400 6.586962 7.891956 8.322813 23 O 3.225893 3.443238 4.437963 5.195638 5.150085 24 H 3.514318 4.644291 5.146156 6.396717 7.116201 25 H 3.779003 5.242533 5.814139 7.208547 8.003847 26 C 4.259237 5.394373 5.484930 6.794922 7.842765 27 C 4.476458 5.272886 5.007623 6.183903 7.370637 28 C 5.830975 6.516905 6.088789 7.132481 8.383329 29 C 6.801918 7.658625 7.366070 8.463621 9.678615 30 C 6.666146 7.747999 7.702036 8.923478 10.047967 31 C 5.518075 6.732534 6.876201 8.181966 9.216811 32 H 5.772332 7.120975 7.451998 8.802951 9.744684 33 H 7.623736 8.762422 8.767781 9.998863 11.106313 34 H 7.833853 8.620277 8.236079 9.257608 10.504150 35 H 6.287315 6.744494 6.101174 6.980327 8.286632 36 H 3.845680 4.416582 3.996245 5.133660 6.357836 37 H 3.503953 4.565660 4.718840 6.020472 6.999833 38 H 2.207407 2.702992 2.978591 4.152061 4.912979 39 H 1.101194 2.124047 3.397425 4.542836 4.774897 6 7 8 9 10 6 C 0.000000 7 C 1.396059 0.000000 8 H 2.152660 1.087327 0.000000 9 H 1.086937 2.152488 2.472483 0.000000 10 H 2.157526 3.405079 4.299613 2.488855 0.000000 11 H 3.400757 3.873668 4.960972 4.302883 2.488843 12 H 3.874447 3.397541 4.298486 4.961364 4.300820 13 C 4.863294 3.711277 4.007202 5.791040 6.176116 14 C 6.132858 4.958828 5.192217 7.071618 7.380252 15 C 6.848118 5.608530 5.721067 7.751185 8.187708 16 C 6.147700 4.888576 4.884984 6.963645 7.640668 17 C 4.657191 3.456990 3.575015 5.481488 6.156007 18 H 4.584575 3.617137 3.991605 5.478197 5.763217 19 C 4.731808 3.553232 3.301686 5.312637 6.470987 20 O 5.856745 4.580719 4.101144 6.358849 7.726904 21 C 6.554263 5.210773 4.879382 7.198737 8.323434 22 O 7.563559 6.189035 5.762441 8.166992 9.392337 23 O 4.321770 3.373879 3.078716 4.736584 6.036504 24 H 6.766627 5.597585 5.641475 7.580094 8.131523 25 H 7.605336 6.297599 6.256475 8.446477 9.079416 26 C 7.784629 6.669402 6.935056 8.755228 8.847357 27 C 7.556510 6.625674 7.097413 8.588683 8.295708 28 C 8.702211 7.866612 8.393248 9.746069 9.234290 29 C 9.907376 8.985039 9.410433 10.928954 10.557249 30 C 10.088906 9.023937 9.296141 11.067548 11.001114 31 C 9.116171 7.962645 8.142756 10.060414 10.222777 32 H 9.500941 8.262730 8.304459 10.389114 10.784360 33 H 11.108406 10.012084 10.229141 12.069444 12.066221 34 H 10.812101 9.948511 10.412809 11.841014 11.336127 35 H 8.772730 8.087723 8.728257 9.831459 9.048278 36 H 6.631729 5.793313 6.374486 7.687078 7.262683 37 H 6.901916 5.799299 6.075663 7.854371 8.006897 38 H 4.751865 3.768236 4.158393 5.666172 5.905415 39 H 3.972899 2.586273 2.343247 4.646853 5.839906 11 12 13 14 15 11 H 0.000000 12 H 2.474200 0.000000 13 C 5.000393 2.737945 0.000000 14 C 5.962080 3.532239 1.334542 0.000000 15 C 6.802303 4.351147 2.528567 1.508118 0.000000 16 C 6.580430 4.325249 2.888699 2.536165 1.547527 17 C 5.313351 3.316738 2.542566 2.909456 2.661450 18 H 4.705199 2.849577 3.029030 3.383829 3.161627 19 C 6.160548 4.546804 3.784814 4.226586 3.807917 20 O 7.418324 5.607698 4.202318 4.378540 3.725789 21 C 7.638152 5.508942 3.698725 3.478740 2.584191 22 O 8.705445 6.503458 4.382755 3.959514 3.019170 23 O 6.106931 4.939182 4.662922 5.279879 4.962087 24 H 6.986892 4.822070 3.845227 3.386782 2.161848 25 H 7.803280 5.356063 3.188362 2.120287 1.099193 26 C 7.138638 4.737280 3.624293 2.515074 1.529018 27 C 6.337949 4.103009 3.843597 2.997595 2.556917 28 C 7.120767 5.123574 5.208408 4.344547 3.840790 29 C 8.496916 6.434911 6.165095 5.120793 4.342729 30 C 9.112204 6.858550 6.034124 4.855351 3.829226 31 C 8.511227 6.130724 4.902708 3.697743 2.537963 32 H 9.230288 6.802066 5.204000 3.985480 2.725828 33 H 10.196554 7.938634 7.000635 5.781443 4.690791 34 H 9.199701 7.277994 7.200776 6.176046 5.429645 35 H 6.808044 5.096257 5.698832 5.006246 4.708783 36 H 5.262163 3.046542 3.247804 2.737913 2.757554 37 H 6.433763 4.071472 2.093152 1.088695 2.205757 38 H 4.752158 2.777755 1.088630 2.095390 3.502462 39 H 5.500699 3.758707 2.113750 3.062238 3.551999 16 17 18 19 20 16 C 0.000000 17 C 1.540376 0.000000 18 H 2.209170 1.091850 0.000000 19 C 2.371670 1.519828 2.156298 0.000000 20 O 2.364226 2.367630 3.247424 1.401298 0.000000 21 C 1.523597 2.380568 3.313619 2.293213 1.391923 22 O 2.467557 3.530860 4.471009 3.422920 2.265401 23 O 3.528216 2.468437 2.749150 1.195631 2.265114 24 H 1.099543 2.144936 2.396310 2.736652 2.774516 25 H 2.130424 3.436684 4.106436 4.312055 3.865621 26 C 2.548278 3.612746 3.699884 4.826625 4.879139 27 C 3.320953 3.900163 3.609208 5.263281 5.653715 28 C 4.554372 5.162059 4.731056 6.450825 6.846393 29 C 5.103972 6.007461 5.704441 7.164629 7.337969 30 C 4.641940 5.829658 5.765657 6.856735 6.766205 31 C 3.437938 4.745923 4.884205 5.751178 5.554667 32 H 3.545975 5.016250 5.355188 5.830586 5.371102 33 H 5.461789 6.744946 6.733089 7.663642 7.438912 34 H 6.152173 7.016575 6.638273 8.149201 8.348572 35 H 5.329621 5.694085 5.097120 7.008012 7.569414 36 H 3.349058 3.491742 3.073801 4.952039 5.561528 37 H 3.519531 3.989037 4.383645 5.313400 5.402032 38 H 3.976970 3.510879 3.895273 4.674424 5.138266 39 H 2.990500 2.176200 3.038671 2.518018 2.882839 21 22 23 24 25 21 C 0.000000 22 O 1.197120 0.000000 23 O 3.416868 4.483603 0.000000 24 H 2.086702 2.931534 3.749335 0.000000 25 H 2.532240 2.496826 5.505877 2.710695 0.000000 26 C 3.769303 4.164476 5.901887 2.518505 2.125933 27 C 4.761995 5.365911 6.188920 3.197372 3.404638 28 C 5.954690 6.496664 7.311361 4.201708 4.548087 29 C 6.320533 6.659616 8.085921 4.615440 4.775755 30 C 5.616359 5.741408 7.875405 4.175987 3.967745 31 C 4.330269 4.421326 6.843471 3.161138 2.578578 32 H 4.058196 3.865006 6.964653 3.351695 2.323700 33 H 6.258110 6.223863 8.687105 4.944832 4.638759 34 H 7.357935 7.683077 9.024020 5.597134 5.840570 35 H 6.793797 7.431609 7.759165 4.984008 5.508331 36 H 4.851210 5.610148 5.782494 3.423388 3.768645 37 H 4.406343 4.700506 6.365088 4.277769 2.540725 38 H 4.711149 5.324381 5.429013 4.926225 4.075757 39 H 3.037547 3.821701 3.193953 3.978957 3.969715 26 27 28 29 30 26 C 0.000000 27 C 1.401902 0.000000 28 C 2.431639 1.395787 0.000000 29 C 2.814163 2.420561 1.396682 0.000000 30 C 2.432479 2.787534 2.413365 1.395943 0.000000 31 C 1.401058 2.410052 2.785687 2.419337 1.396247 32 H 2.155172 3.397154 3.873786 3.403391 2.154432 33 H 3.413320 3.874653 3.401113 2.157610 1.087150 34 H 3.901113 3.406143 2.158500 1.086951 2.158193 35 H 3.413087 2.153236 1.087284 2.157482 3.400555 36 H 2.155741 1.087417 2.154054 3.404105 3.874838 37 H 2.796525 3.198337 4.381449 5.084369 4.840970 38 H 4.483095 4.551561 5.843832 6.866166 6.824181 39 H 4.923709 5.362554 6.741717 7.607526 7.311269 31 32 33 34 35 31 C 0.000000 32 H 1.088104 0.000000 33 H 2.153493 2.475657 0.000000 34 H 3.405528 4.301861 2.489257 0.000000 35 H 3.872953 4.961054 4.302553 2.488113 0.000000 36 H 3.396534 4.296758 4.961933 4.301884 2.475957 37 H 3.802653 4.104817 5.721796 6.086668 5.019997 38 H 5.754479 6.080011 7.797634 7.862757 6.219597 39 H 6.061064 6.131483 8.199864 8.666327 7.279304 36 37 38 39 36 H 0.000000 37 H 3.039792 0.000000 38 H 3.849596 2.398480 0.000000 39 H 4.837447 3.982678 2.645666 0.000000 Stoichiometry C20H16O3 Framework group C1[X(C20H16O3)] Deg. of freedom 111 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 -1.352951 0.268833 0.775776 2 6 0 -2.580651 -0.548270 0.390702 3 6 0 -2.475302 -1.919780 0.116726 4 6 0 -3.597991 -2.661579 -0.250993 5 6 0 -4.846071 -2.041862 -0.349890 6 6 0 -4.961825 -0.677702 -0.080216 7 6 0 -3.836329 0.061992 0.287331 8 1 0 -3.933872 1.126017 0.488864 9 1 0 -5.928166 -0.185805 -0.155409 10 1 0 -5.721818 -2.619389 -0.634458 11 1 0 -3.498875 -3.724518 -0.456828 12 1 0 -1.508324 -2.411154 0.202298 13 6 0 -0.479732 -0.432913 1.791293 14 6 0 0.851723 -0.361395 1.847102 15 6 0 1.728077 0.413395 0.895196 16 6 0 0.904579 1.157766 -0.183044 17 6 0 -0.525996 0.679146 -0.494713 18 1 0 -0.555062 -0.134634 -1.222074 19 6 0 -1.146571 1.934442 -1.085471 20 8 0 -0.466703 3.044914 -0.567526 21 6 0 0.688035 2.639896 0.095790 22 8 0 1.353235 3.404790 0.732612 23 8 0 -2.098378 2.066634 -1.796895 24 1 0 1.471890 1.139845 -1.124761 25 1 0 2.244354 1.193031 1.472995 26 6 0 2.811896 -0.468927 0.274920 27 6 0 2.517534 -1.744867 -0.225736 28 6 0 3.509996 -2.522197 -0.824902 29 6 0 4.815177 -2.036088 -0.929398 30 6 0 5.120604 -0.768827 -0.429977 31 6 0 4.125221 0.007052 0.167293 32 1 0 4.369290 0.994452 0.553868 33 1 0 6.134701 -0.383568 -0.501244 34 1 0 5.588866 -2.642531 -1.393181 35 1 0 3.264294 -3.509976 -1.207146 36 1 0 1.507326 -2.136208 -0.131885 37 1 0 1.378426 -0.891890 2.638566 38 1 0 -1.015619 -1.005059 2.546667 39 1 0 -1.719175 1.191991 1.251472 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4175037 0.1784891 0.1412509 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1816.4727181585 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 4.41D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/246454/Gau-26976.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001712 0.000245 -0.000576 Ang= -0.21 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) = -997.438161882 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000158610 -0.000642590 -0.000053381 2 6 -0.000068205 -0.000176986 0.000448939 3 6 -0.000407211 0.000072931 -0.000217420 4 6 -0.000218431 -0.000027025 0.000031924 5 6 0.000183894 -0.000007509 -0.000148271 6 6 0.000074140 0.000015305 -0.000246375 7 6 0.000081435 0.000053466 0.000188503 8 1 0.000153775 0.000068589 0.000171579 9 1 0.000225338 0.000021860 -0.000128860 10 1 0.000022341 0.000009218 -0.000231231 11 1 -0.000193447 -0.000008835 -0.000147948 12 1 -0.000135442 -0.000065468 0.000122397 13 6 0.000180927 0.000303470 0.000313123 14 6 -0.000179091 0.000107456 -0.000147122 15 6 0.000241212 0.000195466 0.000005630 16 6 0.000017516 -0.000419884 -0.000336789 17 6 0.000947015 -0.000506380 0.000402829 18 1 -0.000148912 0.000307822 -0.000046916 19 6 -0.002275917 0.003281359 0.000546917 20 8 0.001785652 -0.000831102 -0.000711149 21 6 -0.001180255 0.000335201 0.001163935 22 8 -0.000104248 -0.000229388 -0.000513975 23 8 0.000575692 -0.001359964 -0.000385110 24 1 0.000064011 0.000337931 0.000126453 25 1 0.000256725 0.000028304 0.000119673 26 6 0.000395196 -0.000374119 -0.000042990 27 6 -0.000042303 0.000184756 -0.000345665 28 6 -0.000051176 -0.000096430 -0.000202445 29 6 -0.000123340 0.000064662 0.000166962 30 6 -0.000191333 0.000074762 0.000063629 31 6 0.000244009 -0.000135223 0.000158055 32 1 0.000103257 0.000015455 0.000113484 33 1 -0.000091821 0.000047604 0.000228943 34 1 -0.000219170 0.000093319 0.000019628 35 1 -0.000163793 0.000061485 -0.000195321 36 1 0.000128226 -0.000161461 -0.000174105 37 1 -0.000129871 -0.000207365 -0.000035537 38 1 0.000111933 -0.000203828 -0.000154249 39 1 -0.000026938 -0.000226865 0.000072255 ------------------------------------------------------------------- Cartesian Forces: Max 0.003281359 RMS 0.000515137 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 0.001106000 RMS 0.000218513 Search for a local minimum. Step number 6 out of a maximum of 234 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 3 4 5 6 DE= -3.06D-05 DEPred=-8.35D-05 R= 3.67D-01 Trust test= 3.67D-01 RLast= 1.11D-01 DXMaxT set to 8.49D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00151 0.00478 0.00516 0.00618 0.01145 Eigenvalues --- 0.01274 0.01341 0.01769 0.01856 0.01874 Eigenvalues --- 0.02159 0.02807 0.02813 0.02823 0.02829 Eigenvalues --- 0.02833 0.02834 0.02847 0.02848 0.02859 Eigenvalues --- 0.02860 0.02860 0.02863 0.02864 0.02865 Eigenvalues --- 0.02867 0.02868 0.03210 0.03474 0.03850 Eigenvalues --- 0.04100 0.04437 0.05114 0.05405 0.05592 Eigenvalues --- 0.05821 0.06154 0.06348 0.06443 0.07577 Eigenvalues --- 0.09218 0.14239 0.15906 0.15926 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16001 0.16045 0.16228 Eigenvalues --- 0.17025 0.18440 0.21231 0.21998 0.21999 Eigenvalues --- 0.22005 0.22007 0.22952 0.23425 0.23494 Eigenvalues --- 0.24515 0.24800 0.25015 0.25179 0.26283 Eigenvalues --- 0.26877 0.27458 0.29326 0.30284 0.30369 Eigenvalues --- 0.30567 0.30923 0.31440 0.31830 0.31950 Eigenvalues --- 0.32028 0.32207 0.33224 0.33225 0.33235 Eigenvalues --- 0.33249 0.33260 0.33261 0.33276 0.33291 Eigenvalues --- 0.33305 0.33331 0.33378 0.34242 0.45269 Eigenvalues --- 0.48996 0.50407 0.50424 0.50597 0.50619 Eigenvalues --- 0.54403 0.55666 0.56115 0.56320 0.56490 Eigenvalues --- 0.56671 0.56762 0.56912 0.57009 0.98733 Eigenvalues --- 0.99259 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.14740136D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.60385 0.40998 0.03003 -0.04385 Iteration 1 RMS(Cart)= 0.02428407 RMS(Int)= 0.00011732 Iteration 2 RMS(Cart)= 0.00021169 RMS(Int)= 0.00001151 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001151 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88032 -0.00015 0.00026 -0.00062 -0.00036 2.87996 R2 2.85732 0.00029 -0.00024 -0.00016 -0.00038 2.85694 R3 2.96775 -0.00077 0.00091 -0.00092 0.00000 2.96774 R4 2.08095 -0.00005 -0.00020 0.00044 0.00023 2.08119 R5 2.65047 -0.00066 0.00109 -0.00280 -0.00171 2.64876 R6 2.64550 -0.00033 0.00077 -0.00185 -0.00108 2.64442 R7 2.63609 -0.00036 0.00093 -0.00239 -0.00147 2.63463 R8 2.05609 -0.00018 0.00001 0.00002 0.00003 2.05611 R9 2.63990 -0.00052 0.00095 -0.00256 -0.00161 2.63829 R10 2.05453 -0.00024 0.00004 0.00003 0.00007 2.05460 R11 2.63687 -0.00029 0.00088 -0.00229 -0.00140 2.63546 R12 2.05403 -0.00023 0.00000 0.00011 0.00011 2.05414 R13 2.63817 -0.00051 0.00099 -0.00264 -0.00165 2.63651 R14 2.05401 -0.00026 0.00004 0.00000 0.00004 2.05405 R15 2.05475 -0.00023 -0.00002 0.00001 0.00000 2.05475 R16 2.52192 0.00017 -0.00027 0.00059 0.00033 2.52225 R17 2.05721 -0.00026 0.00001 0.00009 0.00010 2.05731 R18 2.84993 -0.00007 -0.00018 -0.00019 -0.00037 2.84957 R19 2.05734 -0.00022 0.00007 -0.00004 0.00003 2.05736 R20 2.92440 0.00003 -0.00059 0.00309 0.00248 2.92689 R21 2.07717 -0.00019 0.00011 -0.00004 0.00007 2.07725 R22 2.88942 0.00008 -0.00038 0.00018 -0.00020 2.88922 R23 2.91089 0.00025 0.00047 -0.00174 -0.00130 2.90959 R24 2.87918 0.00027 -0.00055 0.00076 0.00020 2.87938 R25 2.07783 -0.00028 0.00015 -0.00036 -0.00022 2.07762 R26 2.06330 -0.00026 0.00002 0.00021 0.00023 2.06352 R27 2.87206 0.00017 0.00040 -0.00078 -0.00037 2.87169 R28 2.64807 -0.00036 0.00033 0.00066 0.00101 2.64908 R29 2.25942 0.00015 -0.00012 0.00028 0.00016 2.25958 R30 2.63035 -0.00111 0.00111 -0.00329 -0.00217 2.62818 R31 2.26223 0.00044 -0.00047 0.00129 0.00082 2.26305 R32 2.64921 -0.00053 0.00088 -0.00237 -0.00149 2.64772 R33 2.64762 -0.00033 0.00082 -0.00203 -0.00121 2.64640 R34 2.63766 -0.00036 0.00086 -0.00218 -0.00132 2.63633 R35 2.05492 -0.00024 0.00019 -0.00034 -0.00015 2.05477 R36 2.63935 -0.00048 0.00100 -0.00268 -0.00168 2.63767 R37 2.05467 -0.00026 0.00006 -0.00002 0.00004 2.05471 R38 2.63795 -0.00034 0.00094 -0.00235 -0.00142 2.63653 R39 2.05404 -0.00024 0.00000 0.00012 0.00011 2.05415 R40 2.63852 -0.00052 0.00096 -0.00261 -0.00166 2.63687 R41 2.05442 -0.00025 0.00002 0.00007 0.00008 2.05450 R42 2.05622 -0.00015 -0.00007 0.00029 0.00022 2.05643 A1 1.96714 0.00007 -0.00107 0.00255 0.00149 1.96863 A2 1.93887 0.00008 0.00052 -0.00174 -0.00122 1.93764 A3 1.86573 -0.00009 0.00032 0.00005 0.00037 1.86610 A4 1.93959 -0.00011 0.00018 -0.00113 -0.00096 1.93864 A5 1.86608 0.00009 -0.00068 0.00199 0.00131 1.86738 A6 1.88132 -0.00005 0.00077 -0.00172 -0.00094 1.88038 A7 2.10955 -0.00026 0.00006 -0.00008 -0.00002 2.10952 A8 2.10300 0.00021 -0.00010 0.00024 0.00014 2.10314 A9 2.07055 0.00005 0.00004 -0.00016 -0.00012 2.07043 A10 2.10719 0.00003 0.00001 0.00001 0.00002 2.10721 A11 2.08634 0.00003 -0.00015 0.00023 0.00008 2.08642 A12 2.08961 -0.00006 0.00014 -0.00023 -0.00009 2.08952 A13 2.09647 -0.00001 -0.00007 0.00019 0.00012 2.09659 A14 2.09028 -0.00002 0.00005 -0.00011 -0.00006 2.09022 A15 2.09642 0.00003 0.00002 -0.00008 -0.00006 2.09636 A16 2.08762 -0.00003 0.00002 -0.00008 -0.00006 2.08757 A17 2.09746 0.00000 0.00001 -0.00007 -0.00005 2.09741 A18 2.09810 0.00003 -0.00004 0.00015 0.00011 2.09821 A19 2.09670 0.00002 0.00006 -0.00008 -0.00002 2.09668 A20 2.09765 0.00000 0.00002 -0.00007 -0.00005 2.09760 A21 2.08884 -0.00002 -0.00009 0.00016 0.00007 2.08891 A22 2.10783 -0.00006 -0.00007 0.00012 0.00006 2.10789 A23 2.08674 0.00009 -0.00025 0.00073 0.00048 2.08722 A24 2.08859 -0.00003 0.00031 -0.00085 -0.00053 2.08806 A25 2.18878 -0.00002 0.00074 -0.00120 -0.00048 2.18830 A26 2.01048 0.00011 -0.00103 0.00247 0.00145 2.01193 A27 2.08319 -0.00009 0.00038 -0.00145 -0.00107 2.08213 A28 2.19061 0.00011 0.00012 0.00029 0.00037 2.19098 A29 2.07940 0.00004 -0.00009 -0.00020 -0.00028 2.07913 A30 2.01315 -0.00015 -0.00002 -0.00014 -0.00014 2.01301 A31 1.95808 -0.00023 -0.00031 0.00101 0.00064 1.95872 A32 1.88129 0.00004 0.00131 -0.00414 -0.00282 1.87847 A33 1.95141 0.00029 -0.00195 0.00579 0.00386 1.95527 A34 1.84941 0.00010 0.00039 -0.00107 -0.00066 1.84875 A35 1.95208 0.00000 -0.00003 -0.00053 -0.00054 1.95154 A36 1.86461 -0.00022 0.00086 -0.00182 -0.00097 1.86364 A37 2.07799 0.00006 0.00064 -0.00012 0.00049 2.07848 A38 1.99988 0.00018 -0.00014 -0.00038 -0.00049 1.99938 A39 1.89056 -0.00015 0.00095 -0.00372 -0.00277 1.88779 A40 1.77960 -0.00011 -0.00046 0.00244 0.00197 1.78158 A41 1.87635 0.00004 -0.00090 0.00192 0.00103 1.87738 A42 1.81927 -0.00002 -0.00033 0.00032 -0.00001 1.81926 A43 1.98945 0.00016 0.00002 0.00182 0.00183 1.99127 A44 1.90729 -0.00008 0.00058 -0.00301 -0.00243 1.90486 A45 1.89151 -0.00017 -0.00090 0.00050 -0.00039 1.89112 A46 1.97262 0.00000 -0.00098 0.00056 -0.00040 1.97221 A47 1.77341 -0.00013 0.00126 -0.00024 0.00101 1.77441 A48 1.92387 0.00022 0.00002 0.00065 0.00066 1.92454 A49 1.88889 -0.00005 -0.00013 0.00264 0.00246 1.89135 A50 2.27530 0.00035 0.00071 -0.00078 -0.00013 2.27517 A51 2.11594 -0.00021 0.00040 -0.00070 -0.00035 2.11559 A52 1.92629 0.00047 0.00027 -0.00027 -0.00001 1.92627 A53 1.88994 -0.00004 -0.00010 0.00023 0.00012 1.89006 A54 2.26521 0.00013 0.00006 -0.00112 -0.00102 2.26419 A55 2.12771 -0.00010 -0.00028 0.00081 0.00057 2.12828 A56 2.11910 0.00022 -0.00053 0.00136 0.00082 2.11992 A57 2.09390 -0.00019 0.00018 -0.00071 -0.00053 2.09337 A58 2.06985 -0.00003 0.00037 -0.00070 -0.00033 2.06952 A59 2.10700 0.00000 -0.00016 0.00025 0.00009 2.10709 A60 2.08494 0.00009 -0.00016 0.00011 -0.00005 2.08489 A61 2.09114 -0.00009 0.00030 -0.00033 -0.00003 2.09112 A62 2.09757 0.00004 -0.00006 0.00012 0.00006 2.09763 A63 2.08999 -0.00004 -0.00007 0.00024 0.00017 2.09016 A64 2.09562 0.00001 0.00013 -0.00036 -0.00023 2.09539 A65 2.08709 -0.00003 0.00007 -0.00008 0.00000 2.08708 A66 2.09775 0.00002 -0.00006 0.00010 0.00004 2.09779 A67 2.09834 0.00000 -0.00001 -0.00002 -0.00003 2.09831 A68 2.09616 -0.00003 0.00006 -0.00016 -0.00010 2.09606 A69 2.09711 0.00002 0.00010 -0.00029 -0.00019 2.09692 A70 2.08991 0.00000 -0.00016 0.00045 0.00029 2.09020 A71 2.10870 0.00005 -0.00029 0.00057 0.00028 2.10898 A72 2.08433 -0.00002 0.00009 -0.00027 -0.00018 2.08415 A73 2.09016 -0.00003 0.00020 -0.00030 -0.00010 2.09006 D1 -0.77789 0.00003 -0.00278 0.01292 0.01015 -0.76774 D2 2.37767 -0.00001 -0.00279 0.01350 0.01071 2.38839 D3 1.41192 0.00000 -0.00296 0.01202 0.00906 1.42098 D4 -1.71571 -0.00004 -0.00296 0.01259 0.00963 -1.70608 D5 -2.82312 -0.00006 -0.00156 0.00904 0.00749 -2.81563 D6 0.33244 -0.00011 -0.00157 0.00962 0.00806 0.34050 D7 2.53851 0.00011 -0.00237 0.00536 0.00299 2.54150 D8 -0.64453 0.00007 0.00024 0.00001 0.00025 -0.64428 D9 0.34910 0.00003 -0.00238 0.00659 0.00422 0.35332 D10 -2.83395 0.00000 0.00024 0.00124 0.00148 -2.83246 D11 -1.69965 0.00010 -0.00300 0.00809 0.00510 -1.69455 D12 1.40049 0.00006 -0.00039 0.00274 0.00236 1.40285 D13 -2.86253 -0.00011 0.00421 -0.00718 -0.00297 -2.86550 D14 -0.63676 -0.00005 0.00340 -0.00749 -0.00410 -0.64086 D15 1.46019 0.00007 0.00321 -0.00818 -0.00495 1.45523 D16 -0.65741 -0.00004 0.00333 -0.00601 -0.00267 -0.66008 D17 1.56836 0.00003 0.00252 -0.00633 -0.00380 1.56455 D18 -2.61788 0.00015 0.00234 -0.00701 -0.00465 -2.62254 D19 1.38203 -0.00002 0.00308 -0.00526 -0.00218 1.37985 D20 -2.67538 0.00004 0.00226 -0.00557 -0.00332 -2.67870 D21 -0.57844 0.00016 0.00208 -0.00626 -0.00417 -0.58260 D22 -3.12813 -0.00002 -0.00020 0.00116 0.00097 -3.12717 D23 0.02444 -0.00004 0.00036 -0.00061 -0.00025 0.02419 D24 -0.00025 0.00003 -0.00019 0.00060 0.00041 0.00016 D25 -3.13087 0.00000 0.00037 -0.00117 -0.00080 -3.13167 D26 3.12838 0.00001 0.00015 -0.00107 -0.00092 3.12746 D27 -0.00545 0.00000 0.00044 -0.00185 -0.00140 -0.00685 D28 0.00045 -0.00003 0.00014 -0.00051 -0.00037 0.00008 D29 -3.13338 -0.00004 0.00044 -0.00128 -0.00085 -3.13423 D30 -0.00057 -0.00001 0.00005 -0.00014 -0.00009 -0.00066 D31 -3.13828 -0.00001 0.00018 -0.00047 -0.00029 -3.13857 D32 3.13003 0.00002 -0.00051 0.00164 0.00113 3.13116 D33 -0.00769 0.00002 -0.00038 0.00131 0.00093 -0.00676 D34 0.00119 -0.00001 0.00014 -0.00042 -0.00028 0.00091 D35 -3.13951 0.00000 -0.00007 0.00025 0.00018 -3.13933 D36 3.13889 -0.00001 0.00001 -0.00009 -0.00008 3.13881 D37 -0.00182 0.00000 -0.00019 0.00058 0.00039 -0.00143 D38 -0.00100 0.00001 -0.00019 0.00051 0.00033 -0.00067 D39 3.14037 0.00002 -0.00029 0.00093 0.00064 3.14100 D40 3.13971 0.00000 0.00002 -0.00016 -0.00014 3.13957 D41 -0.00211 0.00000 -0.00008 0.00025 0.00017 -0.00194 D42 0.00018 0.00001 0.00004 -0.00004 0.00000 0.00018 D43 3.13400 0.00003 -0.00025 0.00074 0.00049 3.13448 D44 -3.14119 0.00000 0.00015 -0.00045 -0.00031 -3.14150 D45 -0.00737 0.00002 -0.00015 0.00033 0.00018 -0.00719 D46 -0.01832 -0.00004 -0.00096 0.00520 0.00424 -0.01408 D47 3.11690 -0.00001 0.00266 -0.00515 -0.00250 3.11440 D48 -3.11687 -0.00001 -0.00364 0.01066 0.00703 -3.10985 D49 0.01835 0.00002 -0.00003 0.00031 0.00029 0.01864 D50 0.01141 0.00007 0.00322 -0.01726 -0.01405 -0.00264 D51 2.04094 0.00010 0.00432 -0.02053 -0.01622 2.02472 D52 -2.19797 0.00002 0.00507 -0.02202 -0.01696 -2.21493 D53 -3.12403 0.00005 -0.00028 -0.00726 -0.00753 -3.13156 D54 -1.09449 0.00007 0.00083 -0.01053 -0.00971 -1.10420 D55 0.94978 -0.00001 0.00158 -0.01202 -0.01045 0.93933 D56 -0.36851 -0.00001 -0.00233 0.01789 0.01556 -0.35295 D57 1.74331 0.00005 -0.00255 0.02094 0.01837 1.76168 D58 -2.51751 0.00002 -0.00241 0.01862 0.01621 -2.50130 D59 -2.41717 0.00000 -0.00398 0.02299 0.01902 -2.39815 D60 -0.30535 0.00006 -0.00420 0.02604 0.02182 -0.28352 D61 1.71701 0.00003 -0.00406 0.02372 0.01967 1.73669 D62 1.84050 0.00020 -0.00522 0.02606 0.02084 1.86135 D63 -2.33086 0.00025 -0.00545 0.02911 0.02365 -2.30721 D64 -0.30849 0.00023 -0.00531 0.02680 0.02149 -0.28700 D65 0.78975 -0.00012 0.00422 -0.02517 -0.02097 0.76877 D66 -2.38009 -0.00010 0.00473 -0.02754 -0.02283 -2.40292 D67 -1.42289 -0.00005 0.00621 -0.03074 -0.02451 -1.44739 D68 1.69046 -0.00002 0.00673 -0.03311 -0.02636 1.66409 D69 2.84405 -0.00004 0.00525 -0.02810 -0.02286 2.82119 D70 -0.32579 -0.00002 0.00576 -0.03048 -0.02471 -0.35051 D71 0.70818 0.00015 -0.00080 -0.00709 -0.00790 0.70028 D72 -1.48349 0.00012 -0.00079 -0.00495 -0.00573 -1.48922 D73 2.73865 -0.00006 -0.00110 -0.00583 -0.00692 2.73172 D74 -1.51146 -0.00003 -0.00066 -0.00859 -0.00927 -1.52073 D75 2.58006 -0.00006 -0.00065 -0.00645 -0.00711 2.57295 D76 0.51901 -0.00025 -0.00097 -0.00733 -0.00830 0.51071 D77 2.86417 0.00002 0.00018 -0.01059 -0.01041 2.85375 D78 0.67250 0.00000 0.00020 -0.00844 -0.00825 0.66425 D79 -1.38855 -0.00019 -0.00012 -0.00933 -0.00944 -1.39799 D80 -2.70634 -0.00032 -0.00324 0.00171 -0.00150 -2.70784 D81 0.46290 0.00017 0.00449 0.00537 0.00987 0.47277 D82 -0.43719 -0.00021 -0.00287 0.00319 0.00033 -0.43686 D83 2.73204 0.00028 0.00487 0.00685 0.01171 2.74375 D84 1.51369 -0.00021 -0.00411 0.00625 0.00215 1.51584 D85 -1.60026 0.00027 0.00362 0.00991 0.01353 -1.58674 D86 1.64287 0.00057 0.00512 0.01094 0.01605 1.65892 D87 -1.41374 -0.00068 -0.01339 -0.00509 -0.01850 -1.43223 D88 -0.45795 0.00053 0.00485 0.00877 0.01362 -0.44433 D89 2.76863 -0.00072 -0.01367 -0.00726 -0.02092 2.74771 D90 -2.55375 0.00050 0.00529 0.00796 0.01324 -2.54051 D91 0.67283 -0.00075 -0.01323 -0.00807 -0.02130 0.65153 D92 0.19736 -0.00065 -0.00717 -0.00678 -0.01397 0.18340 D93 -3.01995 0.00050 0.00934 0.00748 0.01681 -3.00314 D94 0.15991 0.00056 0.00638 0.00189 0.00827 0.16818 D95 -3.00670 0.00012 -0.00062 -0.00146 -0.00207 -3.00878 D96 3.10814 0.00002 0.00002 -0.00085 -0.00083 3.10731 D97 -0.04892 0.00005 -0.00077 0.00160 0.00082 -0.04810 D98 -0.00558 0.00000 -0.00048 0.00149 0.00101 -0.00458 D99 3.12054 0.00002 -0.00128 0.00394 0.00266 3.12320 D100 -3.11001 -0.00002 -0.00003 0.00116 0.00113 -3.10888 D101 0.03038 -0.00001 -0.00043 0.00236 0.00192 0.03231 D102 0.00413 0.00001 0.00046 -0.00111 -0.00066 0.00347 D103 -3.13866 0.00002 0.00005 0.00008 0.00014 -3.13852 D104 0.00313 0.00000 0.00018 -0.00086 -0.00068 0.00245 D105 3.14077 -0.00002 0.00010 -0.00035 -0.00026 3.14052 D106 -3.12294 -0.00002 0.00098 -0.00333 -0.00234 -3.12528 D107 0.01470 -0.00004 0.00090 -0.00282 -0.00192 0.01279 D108 0.00088 -0.00001 0.00015 -0.00016 0.00000 0.00088 D109 3.13827 -0.00001 -0.00004 0.00033 0.00029 3.13856 D110 -3.13675 0.00001 0.00024 -0.00067 -0.00043 -3.13718 D111 0.00064 0.00001 0.00005 -0.00018 -0.00014 0.00050 D112 -0.00233 0.00001 -0.00018 0.00053 0.00035 -0.00198 D113 3.13546 0.00000 -0.00012 0.00006 -0.00006 3.13540 D114 -3.13971 0.00002 0.00001 0.00004 0.00005 -3.13966 D115 -0.00192 0.00001 0.00007 -0.00043 -0.00036 -0.00228 D116 -0.00022 -0.00001 -0.00013 0.00012 -0.00001 -0.00023 D117 -3.14060 -0.00002 0.00027 -0.00108 -0.00081 -3.14141 D118 -3.13802 0.00000 -0.00019 0.00059 0.00040 -3.13762 D119 0.00478 -0.00002 0.00021 -0.00061 -0.00040 0.00438 Item Value Threshold Converged? Maximum Force 0.001106 0.000450 NO RMS Force 0.000219 0.000300 YES Maximum Displacement 0.090366 0.001800 NO RMS Displacement 0.024267 0.001200 NO Predicted change in Energy=-6.810174D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.025437 0.044949 0.085278 2 6 0 -0.101492 0.035056 1.607356 3 6 0 1.058351 0.149136 2.386081 4 6 0 0.987344 0.122572 3.778203 5 6 0 -0.247477 -0.018013 4.414291 6 6 0 -1.407716 -0.132633 3.648986 7 6 0 -1.333381 -0.105985 2.256040 8 1 0 -2.242294 -0.202676 1.667140 9 1 0 -2.373937 -0.243037 4.134481 10 1 0 -0.303945 -0.036707 5.499664 11 1 0 1.896754 0.215187 4.366847 12 1 0 2.023065 0.268775 1.897348 13 6 0 0.904671 1.110960 -0.447777 14 6 0 1.664444 0.998215 -1.539336 15 6 0 1.746315 -0.216951 -2.428441 16 6 0 0.833636 -1.366773 -1.934644 17 6 0 0.363496 -1.372236 -0.468499 18 1 0 1.083660 -1.836002 0.208763 19 6 0 -0.897863 -2.215472 -0.553408 20 8 0 -1.404505 -2.122338 -1.857162 21 6 0 -0.481850 -1.500721 -2.691757 22 8 0 -0.751885 -1.193595 -3.817318 23 8 0 -1.469956 -2.840083 0.290577 24 1 0 1.350874 -2.318907 -2.120785 25 1 0 1.363031 0.068434 -3.418370 26 6 0 3.188243 -0.683171 -2.631045 27 6 0 4.089978 -0.757395 -1.561239 28 6 0 5.390353 -1.223583 -1.756078 29 6 0 5.810571 -1.620645 -3.026510 30 6 0 4.922351 -1.547291 -4.099939 31 6 0 3.621962 -1.081796 -3.901539 32 1 0 2.933755 -1.027057 -4.742724 33 1 0 5.241764 -1.848742 -5.094470 34 1 0 6.824619 -1.981250 -3.179033 35 1 0 6.077412 -1.273651 -0.914845 36 1 0 3.773709 -0.435317 -0.572027 37 1 0 2.279908 1.842259 -1.846065 38 1 0 0.901332 2.049214 0.104395 39 1 0 -1.034829 0.284259 -0.284527 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.524009 0.000000 3 C 2.545417 1.401664 0.000000 4 C 3.830071 2.430185 1.394184 0.000000 5 C 4.335160 2.811229 2.418007 1.396121 0.000000 6 C 3.826518 2.429525 2.784925 2.412082 1.394627 7 C 2.538839 1.399368 2.408813 2.784777 2.417638 8 H 2.734604 2.154790 3.396308 3.872071 3.400034 9 H 4.689822 3.409941 3.871860 3.399825 2.156562 10 H 5.422159 3.898230 3.403643 2.157829 1.087003 11 H 4.696342 3.411777 2.151910 1.087247 2.157397 12 H 2.744095 2.156957 1.088048 2.152140 3.401854 13 C 1.511829 2.528538 2.996577 4.340812 5.122667 14 C 2.530570 3.734686 4.061672 5.431522 6.335126 15 C 3.086500 4.445847 4.877185 6.262087 7.130060 16 C 2.609799 3.922417 4.584446 5.905793 6.580040 17 C 1.570461 2.550658 3.308478 4.545119 5.103806 18 H 2.187080 2.619448 2.946545 4.072614 4.771108 19 C 2.505703 3.219936 4.249558 5.270987 5.470819 20 O 3.220565 4.284283 5.406512 6.520575 6.715505 21 C 3.210815 4.581010 5.556860 6.830372 7.262869 22 O 4.158362 5.599972 6.600155 7.902477 8.330414 23 O 3.232984 3.445725 4.440597 5.194148 5.144273 24 H 3.514080 4.642149 5.146713 6.394609 7.110278 25 H 3.768812 5.234871 5.813003 7.206576 7.996986 26 C 4.270399 5.413156 5.513686 6.824341 7.866598 27 C 4.504599 5.313793 5.059041 6.237813 7.420724 28 C 5.859227 6.561800 6.148828 7.199089 8.444641 29 C 6.820294 7.691980 7.416999 8.520941 9.727995 30 C 6.673220 7.766340 7.738011 8.963137 10.077594 31 C 5.519763 6.742358 6.900831 8.207932 9.233483 32 H 5.763299 7.117888 7.464613 8.815688 9.746247 33 H 7.626222 8.775737 8.800631 10.035462 11.131031 34 H 7.853947 8.657138 8.292098 9.322177 10.560654 35 H 6.323268 6.800961 6.173444 7.062785 8.365437 36 H 3.885385 4.470811 4.057729 5.196111 6.419303 37 H 3.503573 4.567622 4.719103 6.021664 7.002881 38 H 2.208245 2.705806 2.973390 4.149243 4.916136 39 H 1.101316 2.124251 3.395852 4.541046 4.773906 6 7 8 9 10 6 C 0.000000 7 C 1.395183 0.000000 8 H 2.151544 1.087325 0.000000 9 H 1.086957 2.151762 2.471180 0.000000 10 H 2.156971 3.403769 4.298022 2.488205 0.000000 11 H 3.399386 3.872006 4.959309 4.301484 2.487931 12 H 3.872935 3.396297 4.297505 4.959873 4.299416 13 C 4.865914 3.714896 4.012717 5.794796 6.176564 14 C 6.134791 4.960956 5.194827 7.073996 7.381947 15 C 6.847637 5.607245 5.716903 7.749135 8.190904 16 C 6.141961 4.883378 4.877429 6.955975 7.637546 17 C 4.650536 3.450491 3.566365 5.473212 6.152080 18 H 4.576413 3.609209 3.982033 5.468434 5.758172 19 C 4.717869 3.540143 3.284764 5.295809 6.460607 20 O 5.854622 4.581394 4.099719 6.353846 7.725541 21 C 6.552397 5.210670 4.876891 7.194393 8.323123 22 O 7.569772 6.197315 5.769100 8.171029 9.399213 23 O 4.314286 3.370013 3.073653 4.726248 6.029352 24 H 6.758688 5.590961 5.633619 7.570455 8.125153 25 H 7.593747 6.284901 6.239734 8.432526 9.073103 26 C 7.801585 6.682951 6.942334 8.769487 8.872527 27 C 7.600093 6.663991 7.129362 8.630642 8.347592 28 C 8.753207 7.909153 8.427216 9.795118 9.299435 29 C 9.943847 9.013078 9.428129 10.961923 10.610929 30 C 10.105287 9.033825 9.295123 11.078924 11.033966 31 C 9.121896 7.963881 8.134650 10.061408 10.241463 32 H 9.490478 8.248607 8.279942 10.372610 10.787493 33 H 11.117942 10.014975 10.219590 12.072726 12.094380 34 H 10.854058 9.980461 10.433486 11.879491 11.398134 35 H 8.840680 8.144803 8.776739 9.898644 9.132233 36 H 6.689973 5.847118 6.423417 7.744788 7.324724 37 H 6.906110 5.803342 6.080680 7.859622 8.010403 38 H 4.759862 3.777354 4.170799 5.676565 5.908697 39 H 3.973081 2.587645 2.346078 4.647460 5.839014 11 12 13 14 15 11 H 0.000000 12 H 2.473308 0.000000 13 C 4.996723 2.731243 0.000000 14 C 5.962390 3.531499 1.334716 0.000000 15 C 6.810676 4.361762 2.528782 1.507925 0.000000 16 C 6.583434 4.332889 2.890498 2.537652 1.548841 17 C 5.315201 3.323299 2.541566 2.908298 2.662376 18 H 4.707245 2.857252 3.024511 3.380229 3.164693 19 C 6.158482 4.550770 3.784896 4.226731 3.808085 20 O 7.422980 5.618008 4.215789 4.388316 3.726196 21 C 7.643689 5.519565 3.711975 3.489890 2.584980 22 O 8.716680 6.518917 4.405560 3.978930 3.020566 23 O 6.106176 4.944482 4.668485 5.282572 4.961681 24 H 6.986343 4.826317 3.842140 3.382264 2.160844 25 H 7.804870 5.360284 3.181411 2.118045 1.099232 26 C 7.172551 4.771811 3.633217 2.518105 1.528910 27 C 6.395181 4.157761 3.857036 2.994305 2.556731 28 C 7.194824 5.187801 5.223321 4.343473 3.839843 29 C 8.564460 6.493034 6.178947 5.124499 4.341223 30 C 9.162261 6.904448 6.045356 4.863152 3.827651 31 C 8.545450 6.165030 4.911244 3.706525 2.536932 32 H 9.252180 6.826353 5.209114 3.996821 2.724370 33 H 10.245263 7.983071 7.011559 5.791491 4.689202 34 H 9.276233 7.340789 7.215768 6.180067 5.428196 35 H 6.898609 5.169646 5.715047 5.002564 4.708077 36 H 5.323400 3.107783 3.261562 2.727581 2.757586 37 H 6.433852 4.068779 2.093152 1.088710 2.205499 38 H 4.745843 2.764585 1.088681 2.094943 3.502107 39 H 5.498567 3.756533 2.114650 3.061103 3.547159 16 17 18 19 20 16 C 0.000000 17 C 1.539690 0.000000 18 H 2.208367 1.091970 0.000000 19 C 2.371959 1.519632 2.156695 0.000000 20 O 2.363506 2.369993 3.246691 1.401833 0.000000 21 C 1.523701 2.382015 3.313043 2.292700 1.390774 22 O 2.467454 3.534201 4.471157 3.423252 2.265103 23 O 3.525448 2.468261 2.745145 1.195717 2.265441 24 H 1.099429 2.145029 2.394033 2.743024 2.774932 25 H 2.131084 3.431668 4.106218 4.305331 3.859548 26 C 2.548816 3.623619 3.717903 4.833300 4.874776 27 C 3.333847 3.931765 3.651609 5.293417 5.669214 28 C 4.562462 5.191267 4.773182 6.478574 6.854785 29 C 5.101618 6.022936 5.732108 7.174478 7.326418 30 C 4.630192 5.831051 5.777873 6.848301 6.737198 31 C 3.424127 4.742122 4.889416 5.737945 5.525177 32 H 3.522956 4.999438 5.347380 5.800344 5.324154 33 H 5.445033 6.739745 6.739011 7.645309 7.397832 34 H 6.149631 7.033065 6.667599 8.159993 8.335811 35 H 5.342832 5.732171 5.149398 7.047845 7.588631 36 H 3.371701 3.538091 3.131760 4.999288 5.595670 37 H 3.520999 3.987894 4.379833 5.313602 5.412306 38 H 3.978848 3.510526 3.890892 4.675185 5.154264 39 H 2.989975 2.175576 3.037571 2.517878 2.898542 21 22 23 24 25 21 C 0.000000 22 O 1.197553 0.000000 23 O 3.415342 4.483453 0.000000 24 H 2.086699 2.926798 3.747448 0.000000 25 H 2.528596 2.494944 5.499234 2.717218 0.000000 26 C 3.760539 4.146370 5.906519 2.512355 2.125133 27 C 4.767831 5.359459 6.219298 3.202203 3.401055 28 C 5.952736 6.478943 7.339326 4.201207 4.544430 29 C 6.302459 6.623713 8.092970 4.603999 4.773589 30 C 5.584848 5.692269 7.861903 4.155465 3.967853 31 C 4.298876 4.376086 6.825909 3.139964 2.580552 32 H 4.012129 3.803689 6.929203 3.323997 2.328345 33 H 6.217226 6.163129 8.661909 4.919643 4.639983 34 H 7.338449 7.644032 9.031930 5.585319 5.838444 35 H 6.799477 7.420920 7.801891 4.988689 5.504018 36 H 4.872178 5.620312 5.832924 3.437542 3.763881 37 H 4.417919 4.721654 6.367970 4.272456 2.541508 38 H 4.725854 5.350586 5.437177 4.922804 4.067742 39 H 3.047407 3.839885 3.206492 3.979936 3.951871 26 27 28 29 30 26 C 0.000000 27 C 1.401114 0.000000 28 C 2.430411 1.395087 0.000000 29 C 2.812801 2.419228 1.395794 0.000000 30 C 2.431353 2.785997 2.411949 1.395193 0.000000 31 C 1.400417 2.408585 2.783939 2.417859 1.395371 32 H 2.154579 3.395794 3.872151 3.402030 2.153678 33 H 3.412326 3.873161 3.399672 2.156856 1.087194 34 H 3.899811 3.404900 2.157772 1.087011 2.157548 35 H 3.411935 2.152728 1.087303 2.156557 3.399098 36 H 2.154938 1.087336 2.153341 3.402690 3.873245 37 H 2.796259 3.180516 4.368335 5.084362 4.852989 38 H 4.492051 4.562768 5.858657 6.882664 6.839580 39 H 4.927109 5.383185 6.761805 7.616208 7.307525 31 32 33 34 35 31 C 0.000000 32 H 1.088218 0.000000 33 H 2.152917 2.475035 0.000000 34 H 3.404122 4.300516 2.488350 0.000000 35 H 3.871225 4.959440 4.300965 2.487079 0.000000 36 H 3.395086 4.295392 4.960388 4.300517 2.475354 37 H 3.817876 4.129301 5.740054 6.086906 4.999710 38 H 5.766503 6.090053 7.814193 7.881045 6.234748 39 H 6.052650 6.111033 8.190290 8.676498 7.308102 36 37 38 39 36 H 0.000000 37 H 3.006986 0.000000 38 H 3.857589 2.397414 0.000000 39 H 4.870573 3.981613 2.648594 0.000000 Stoichiometry C20H16O3 Framework group C1[X(C20H16O3)] Deg. of freedom 111 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 -1.359329 0.254972 0.781901 2 6 0 -2.593882 -0.547599 0.389010 3 6 0 -2.501527 -1.917742 0.108220 4 6 0 -3.629647 -2.645667 -0.267569 5 6 0 -4.870295 -2.013284 -0.367772 6 6 0 -4.973316 -0.650301 -0.090921 7 6 0 -3.842514 0.075500 0.284626 8 1 0 -3.930767 1.139178 0.492174 9 1 0 -5.934499 -0.148417 -0.166528 10 1 0 -5.750740 -2.580537 -0.658658 11 1 0 -3.540444 -3.708419 -0.479011 12 1 0 -1.539749 -2.419263 0.193704 13 6 0 -0.487574 -0.465081 1.785492 14 6 0 0.844448 -0.399741 1.839494 15 6 0 1.721975 0.389029 0.900545 16 6 0 0.900754 1.141862 -0.175442 17 6 0 -0.532877 0.674029 -0.486057 18 1 0 -0.568469 -0.133950 -1.219749 19 6 0 -1.149931 1.936997 -1.063497 20 8 0 -0.453241 3.041703 -0.554202 21 6 0 0.698000 2.625574 0.105899 22 8 0 1.377598 3.385300 0.734464 23 8 0 -2.092655 2.078002 -1.785390 24 1 0 1.468137 1.120266 -1.116906 25 1 0 2.228383 1.165400 1.491401 26 6 0 2.817640 -0.475962 0.276947 27 6 0 2.544518 -1.758282 -0.217200 28 6 0 3.547088 -2.518406 -0.819971 29 6 0 4.841123 -2.008126 -0.935424 30 6 0 5.125478 -0.733935 -0.443342 31 6 0 4.120193 0.024376 0.157846 32 1 0 4.348147 1.017619 0.539585 33 1 0 6.131592 -0.329784 -0.523253 34 1 0 5.623076 -2.601386 -1.402527 35 1 0 3.317883 -3.512123 -1.197091 36 1 0 1.542239 -2.167734 -0.116774 37 1 0 1.370225 -0.941941 2.623629 38 1 0 -1.023400 -1.044073 2.535748 39 1 0 -1.717187 1.175832 1.268575 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4206128 0.1773251 0.1407497 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1815.7850133535 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 4.39D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/246454/Gau-26976.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 -0.002962 0.000411 0.000563 Ang= -0.35 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) = -997.438224647 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000310716 -0.000636552 -0.000393461 2 6 -0.000194463 -0.000030239 -0.000136884 3 6 0.000313341 0.000058326 -0.000571217 4 6 0.000433461 0.000024523 0.000503639 5 6 0.000158560 0.000018438 0.000645991 6 6 -0.000570906 -0.000052016 0.000145420 7 6 -0.000456914 0.000057719 -0.000275414 8 1 0.000155983 0.000062617 0.000125234 9 1 0.000223671 0.000009031 -0.000137543 10 1 0.000015099 0.000001136 -0.000256700 11 1 -0.000196034 -0.000005950 -0.000156521 12 1 -0.000149063 -0.000049154 0.000103054 13 6 0.000173444 0.000506875 0.000152650 14 6 -0.000217756 0.000061686 -0.000008254 15 6 -0.000107153 0.000092569 -0.000046775 16 6 0.000280511 0.000269901 -0.000670869 17 6 0.000215943 0.000633075 0.000919501 18 1 -0.000413133 0.000066406 -0.000090633 19 6 -0.000262645 -0.000623918 -0.000360476 20 8 0.001043718 0.000390454 0.000273926 21 6 -0.000594992 -0.000420039 0.000106982 22 8 -0.000112217 0.000037807 0.000138595 23 8 -0.000152166 0.000082787 -0.000227412 24 1 -0.000200718 0.000188522 0.000197140 25 1 0.000272311 -0.000068678 0.000031153 26 6 -0.000103934 -0.000122316 0.000236265 27 6 -0.000387602 0.000359089 0.000311518 28 6 0.000440803 -0.000157674 0.000375026 29 6 0.000634507 -0.000207850 0.000066001 30 6 0.000051619 -0.000129980 -0.000606083 31 6 -0.000339719 0.000036796 -0.000557476 32 1 0.000110472 -0.000001531 0.000157336 33 1 -0.000128559 0.000056061 0.000234279 34 1 -0.000236061 0.000108815 0.000027917 35 1 -0.000189516 0.000068131 -0.000167871 36 1 0.000100157 -0.000084652 -0.000123415 37 1 -0.000080771 -0.000222514 -0.000000150 38 1 0.000130554 -0.000305034 -0.000037306 39 1 0.000029450 -0.000072667 0.000072831 ------------------------------------------------------------------- Cartesian Forces: Max 0.001043718 RMS 0.000302442 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 0.000733295 RMS 0.000154299 Search for a local minimum. Step number 7 out of a maximum of 234 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 3 4 5 6 7 DE= -6.28D-05 DEPred=-6.81D-05 R= 9.22D-01 TightC=F SS= 1.41D+00 RLast= 1.11D-01 DXNew= 1.4270D+00 3.3249D-01 Trust test= 9.22D-01 RLast= 1.11D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 1 1 0 Eigenvalues --- 0.00159 0.00478 0.00530 0.00620 0.01162 Eigenvalues --- 0.01279 0.01379 0.01775 0.01865 0.01877 Eigenvalues --- 0.02123 0.02807 0.02810 0.02819 0.02829 Eigenvalues --- 0.02833 0.02834 0.02847 0.02848 0.02859 Eigenvalues --- 0.02860 0.02861 0.02863 0.02865 0.02866 Eigenvalues --- 0.02867 0.02869 0.03212 0.03503 0.03931 Eigenvalues --- 0.04090 0.04412 0.05121 0.05406 0.05589 Eigenvalues --- 0.05922 0.06174 0.06380 0.06520 0.07546 Eigenvalues --- 0.09437 0.14480 0.15858 0.15941 0.15995 Eigenvalues --- 0.15999 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16008 0.16028 0.16231 Eigenvalues --- 0.17047 0.18453 0.21193 0.21999 0.21999 Eigenvalues --- 0.22003 0.22014 0.23056 0.23470 0.23516 Eigenvalues --- 0.24511 0.24769 0.25035 0.25195 0.26626 Eigenvalues --- 0.26677 0.27482 0.29431 0.30216 0.30483 Eigenvalues --- 0.30563 0.30865 0.31458 0.31806 0.31963 Eigenvalues --- 0.32049 0.32181 0.33225 0.33229 0.33236 Eigenvalues --- 0.33249 0.33261 0.33263 0.33277 0.33292 Eigenvalues --- 0.33307 0.33333 0.33416 0.34487 0.43055 Eigenvalues --- 0.48679 0.50395 0.50418 0.50568 0.50630 Eigenvalues --- 0.54763 0.55962 0.56122 0.56482 0.56636 Eigenvalues --- 0.56753 0.56806 0.56915 0.65154 0.98862 Eigenvalues --- 0.99221 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-9.74942041D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91063 0.02722 -0.02449 0.02627 0.06037 Iteration 1 RMS(Cart)= 0.01143026 RMS(Int)= 0.00003245 Iteration 2 RMS(Cart)= 0.00005121 RMS(Int)= 0.00001228 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001228 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87996 0.00000 -0.00007 0.00000 -0.00007 2.87989 R2 2.85694 0.00019 0.00068 -0.00014 0.00051 2.85746 R3 2.96774 -0.00048 -0.00151 -0.00042 -0.00195 2.96579 R4 2.08119 -0.00007 -0.00002 -0.00006 -0.00008 2.08111 R5 2.64876 0.00014 -0.00006 -0.00021 -0.00027 2.64849 R6 2.64442 0.00029 -0.00007 0.00012 0.00005 2.64448 R7 2.63463 0.00044 0.00006 0.00019 0.00025 2.63488 R8 2.05611 -0.00018 -0.00015 -0.00026 -0.00041 2.05570 R9 2.63829 0.00023 0.00006 -0.00014 -0.00008 2.63821 R10 2.05460 -0.00025 -0.00025 -0.00033 -0.00058 2.05402 R11 2.63546 0.00049 0.00010 0.00026 0.00035 2.63581 R12 2.05414 -0.00026 -0.00024 -0.00035 -0.00059 2.05355 R13 2.63651 0.00030 0.00008 -0.00005 0.00003 2.63654 R14 2.05405 -0.00026 -0.00025 -0.00036 -0.00061 2.05344 R15 2.05475 -0.00020 -0.00014 -0.00032 -0.00046 2.05428 R16 2.52225 -0.00007 0.00005 -0.00002 0.00001 2.52226 R17 2.05731 -0.00028 -0.00027 -0.00040 -0.00067 2.05664 R18 2.84957 -0.00011 0.00027 -0.00051 -0.00023 2.84933 R19 2.05736 -0.00022 -0.00024 -0.00027 -0.00051 2.05685 R20 2.92689 -0.00014 -0.00124 0.00091 -0.00030 2.92659 R21 2.07725 -0.00014 -0.00028 -0.00004 -0.00031 2.07693 R22 2.88922 -0.00002 0.00053 -0.00060 -0.00008 2.88915 R23 2.90959 0.00051 0.00100 0.00053 0.00156 2.91115 R24 2.87938 0.00007 0.00021 -0.00002 0.00019 2.87957 R25 2.07762 -0.00029 -0.00019 -0.00053 -0.00072 2.07689 R26 2.06352 -0.00036 -0.00036 -0.00048 -0.00084 2.06268 R27 2.87169 0.00025 0.00053 0.00040 0.00093 2.87262 R28 2.64908 -0.00066 -0.00117 -0.00015 -0.00133 2.64775 R29 2.25958 -0.00013 0.00005 -0.00007 -0.00002 2.25956 R30 2.62818 -0.00073 -0.00021 -0.00159 -0.00181 2.62638 R31 2.26305 -0.00010 -0.00005 0.00013 0.00008 2.26312 R32 2.64772 0.00012 0.00002 -0.00029 -0.00027 2.64745 R33 2.64640 0.00037 -0.00002 0.00018 0.00016 2.64657 R34 2.63633 0.00039 0.00002 0.00017 0.00019 2.63652 R35 2.05477 -0.00017 -0.00022 -0.00018 -0.00039 2.05438 R36 2.63767 0.00031 0.00009 -0.00005 0.00004 2.63771 R37 2.05471 -0.00025 -0.00025 -0.00034 -0.00059 2.05411 R38 2.63653 0.00048 0.00003 0.00030 0.00033 2.63686 R39 2.05415 -0.00026 -0.00025 -0.00035 -0.00060 2.05355 R40 2.63687 0.00024 0.00010 -0.00017 -0.00007 2.63680 R41 2.05450 -0.00027 -0.00025 -0.00037 -0.00062 2.05388 R42 2.05643 -0.00019 -0.00019 -0.00022 -0.00041 2.05603 A1 1.96863 -0.00009 -0.00005 -0.00045 -0.00050 1.96813 A2 1.93764 0.00008 0.00057 0.00034 0.00092 1.93856 A3 1.86610 -0.00006 -0.00081 0.00018 -0.00063 1.86547 A4 1.93864 0.00005 0.00061 -0.00100 -0.00038 1.93825 A5 1.86738 -0.00002 -0.00013 0.00027 0.00015 1.86754 A6 1.88038 0.00004 -0.00031 0.00077 0.00045 1.88084 A7 2.10952 -0.00032 -0.00032 -0.00079 -0.00111 2.10841 A8 2.10314 0.00025 0.00024 0.00074 0.00098 2.10412 A9 2.07043 0.00007 0.00008 0.00007 0.00015 2.07059 A10 2.10721 0.00004 0.00001 0.00013 0.00014 2.10735 A11 2.08642 0.00000 0.00014 -0.00003 0.00011 2.08653 A12 2.08952 -0.00005 -0.00015 -0.00010 -0.00025 2.08927 A13 2.09659 -0.00004 -0.00005 -0.00010 -0.00014 2.09645 A14 2.09022 -0.00001 -0.00003 -0.00004 -0.00007 2.09016 A15 2.09636 0.00005 0.00007 0.00014 0.00021 2.09657 A16 2.08757 -0.00004 0.00000 -0.00008 -0.00008 2.08749 A17 2.09741 0.00002 0.00002 0.00001 0.00002 2.09743 A18 2.09821 0.00002 -0.00001 0.00007 0.00006 2.09827 A19 2.09668 0.00004 0.00000 0.00018 0.00018 2.09686 A20 2.09760 0.00001 0.00001 -0.00001 0.00000 2.09760 A21 2.08891 -0.00004 -0.00002 -0.00017 -0.00019 2.08872 A22 2.10789 -0.00007 -0.00005 -0.00021 -0.00025 2.10763 A23 2.08722 0.00005 0.00001 0.00031 0.00033 2.08755 A24 2.08806 0.00001 0.00004 -0.00011 -0.00007 2.08799 A25 2.18830 -0.00006 -0.00034 -0.00037 -0.00069 2.18761 A26 2.01193 0.00003 0.00001 0.00052 0.00052 2.01246 A27 2.08213 0.00003 0.00027 -0.00010 0.00016 2.08229 A28 2.19098 0.00011 -0.00032 0.00046 0.00021 2.19118 A29 2.07913 0.00004 0.00039 0.00001 0.00038 2.07951 A30 2.01301 -0.00015 -0.00007 -0.00047 -0.00056 2.01245 A31 1.95872 -0.00010 -0.00022 -0.00030 -0.00044 1.95828 A32 1.87847 0.00009 0.00085 -0.00015 0.00069 1.87916 A33 1.95527 0.00006 -0.00050 0.00121 0.00068 1.95595 A34 1.84875 0.00007 0.00034 0.00066 0.00099 1.84973 A35 1.95154 0.00004 0.00036 -0.00042 -0.00008 1.95146 A36 1.86364 -0.00016 -0.00079 -0.00108 -0.00186 1.86178 A37 2.07848 0.00008 -0.00034 0.00077 0.00047 2.07895 A38 1.99938 0.00017 0.00104 -0.00033 0.00068 2.00006 A39 1.88779 -0.00005 0.00034 -0.00023 0.00010 1.88789 A40 1.78158 -0.00016 -0.00052 0.00016 -0.00036 1.78122 A41 1.87738 -0.00004 -0.00050 -0.00051 -0.00103 1.87635 A42 1.81926 -0.00003 -0.00011 0.00007 -0.00002 1.81924 A43 1.99127 -0.00011 -0.00099 -0.00030 -0.00127 1.99000 A44 1.90486 -0.00004 0.00079 -0.00073 0.00006 1.90492 A45 1.89112 0.00026 0.00029 0.00202 0.00229 1.89342 A46 1.97221 0.00015 0.00075 0.00067 0.00142 1.97363 A47 1.77441 -0.00017 -0.00089 -0.00018 -0.00105 1.77337 A48 1.92454 -0.00009 -0.00009 -0.00141 -0.00150 1.92304 A49 1.89135 -0.00020 -0.00006 -0.00035 -0.00039 1.89095 A50 2.27517 0.00036 0.00000 0.00091 0.00090 2.27608 A51 2.11559 -0.00017 -0.00002 -0.00055 -0.00057 2.11502 A52 1.92627 0.00058 0.00049 0.00089 0.00139 1.92766 A53 1.89006 -0.00011 -0.00066 -0.00007 -0.00069 1.88937 A54 2.26419 0.00018 0.00082 -0.00023 0.00061 2.26480 A55 2.12828 -0.00007 -0.00021 0.00030 0.00011 2.12839 A56 2.11992 0.00009 0.00010 0.00035 0.00045 2.12037 A57 2.09337 -0.00021 0.00004 -0.00074 -0.00070 2.09267 A58 2.06952 0.00012 -0.00011 0.00041 0.00029 2.06981 A59 2.10709 -0.00005 0.00006 -0.00024 -0.00018 2.10691 A60 2.08489 0.00009 0.00033 0.00019 0.00052 2.08541 A61 2.09112 -0.00004 -0.00039 0.00006 -0.00033 2.09078 A62 2.09763 0.00001 0.00005 0.00003 0.00008 2.09771 A63 2.09016 -0.00007 -0.00013 -0.00021 -0.00034 2.08982 A64 2.09539 0.00005 0.00008 0.00018 0.00026 2.09565 A65 2.08708 -0.00003 -0.00009 0.00005 -0.00004 2.08705 A66 2.09779 0.00002 0.00006 -0.00001 0.00004 2.09783 A67 2.09831 0.00001 0.00003 -0.00004 -0.00001 2.09830 A68 2.09606 -0.00002 -0.00001 -0.00002 -0.00003 2.09603 A69 2.09692 0.00005 0.00008 0.00015 0.00023 2.09715 A70 2.09020 -0.00004 -0.00007 -0.00013 -0.00020 2.09000 A71 2.10898 -0.00004 0.00010 -0.00023 -0.00013 2.10885 A72 2.08415 0.00001 0.00004 -0.00001 0.00002 2.08417 A73 2.09006 0.00004 -0.00014 0.00024 0.00010 2.09016 D1 -0.76774 -0.00010 -0.00645 -0.00319 -0.00963 -0.77737 D2 2.38839 -0.00014 -0.00748 -0.00419 -0.01167 2.37672 D3 1.42098 -0.00004 -0.00522 -0.00459 -0.00981 1.41117 D4 -1.70608 -0.00009 -0.00625 -0.00559 -0.01184 -1.71792 D5 -2.81563 0.00001 -0.00576 -0.00338 -0.00914 -2.82477 D6 0.34050 -0.00003 -0.00679 -0.00438 -0.01118 0.32932 D7 2.54150 0.00021 0.00171 0.00530 0.00700 2.54851 D8 -0.64428 0.00018 0.00049 0.00654 0.00702 -0.63726 D9 0.35332 0.00014 0.00051 0.00598 0.00647 0.35979 D10 -2.83246 0.00011 -0.00072 0.00721 0.00649 -2.82597 D11 -1.69455 0.00008 0.00062 0.00544 0.00605 -1.68851 D12 1.40285 0.00005 -0.00060 0.00668 0.00607 1.40892 D13 -2.86550 -0.00001 -0.00113 -0.00340 -0.00453 -2.87003 D14 -0.64086 0.00008 -0.00024 -0.00334 -0.00357 -0.64443 D15 1.45523 0.00010 0.00030 -0.00428 -0.00399 1.45125 D16 -0.66008 -0.00004 -0.00029 -0.00449 -0.00479 -0.66487 D17 1.56455 0.00005 0.00061 -0.00443 -0.00383 1.56073 D18 -2.62254 0.00007 0.00115 -0.00537 -0.00424 -2.62678 D19 1.37985 -0.00001 -0.00029 -0.00426 -0.00455 1.37530 D20 -2.67870 0.00008 0.00061 -0.00420 -0.00358 -2.68228 D21 -0.58260 0.00010 0.00115 -0.00513 -0.00400 -0.58660 D22 -3.12717 -0.00003 -0.00080 -0.00039 -0.00119 -3.12835 D23 0.02419 -0.00004 -0.00068 -0.00104 -0.00172 0.02247 D24 0.00016 0.00002 0.00022 0.00060 0.00081 0.00097 D25 -3.13167 0.00001 0.00033 -0.00005 0.00028 -3.13139 D26 3.12746 0.00002 0.00080 0.00023 0.00103 3.12848 D27 -0.00685 0.00001 0.00074 -0.00019 0.00055 -0.00629 D28 0.00008 -0.00002 -0.00021 -0.00074 -0.00095 -0.00088 D29 -3.13423 -0.00003 -0.00027 -0.00116 -0.00143 -3.13565 D30 -0.00066 0.00000 -0.00009 -0.00013 -0.00023 -0.00088 D31 -3.13857 0.00000 -0.00003 -0.00004 -0.00007 -3.13864 D32 3.13116 0.00001 -0.00021 0.00052 0.00031 3.13147 D33 -0.00676 0.00001 -0.00015 0.00061 0.00046 -0.00630 D34 0.00091 0.00000 -0.00004 -0.00021 -0.00024 0.00067 D35 -3.13933 0.00000 -0.00003 0.00003 -0.00001 -3.13934 D36 3.13881 -0.00001 -0.00009 -0.00030 -0.00039 3.13842 D37 -0.00143 -0.00001 -0.00009 -0.00007 -0.00016 -0.00159 D38 -0.00067 0.00000 0.00004 0.00006 0.00010 -0.00057 D39 3.14100 0.00000 -0.00003 0.00029 0.00026 3.14126 D40 3.13957 0.00000 0.00003 -0.00017 -0.00013 3.13943 D41 -0.00194 0.00000 -0.00004 0.00006 0.00003 -0.00192 D42 0.00018 0.00001 0.00009 0.00042 0.00051 0.00069 D43 3.13448 0.00003 0.00014 0.00084 0.00098 3.13546 D44 -3.14150 0.00001 0.00016 0.00019 0.00035 -3.14115 D45 -0.00719 0.00002 0.00021 0.00061 0.00082 -0.00637 D46 -0.01408 -0.00003 -0.00363 0.00072 -0.00291 -0.01699 D47 3.11440 -0.00001 -0.00167 0.00085 -0.00081 3.11359 D48 -3.10985 0.00000 -0.00236 -0.00058 -0.00294 -3.11279 D49 0.01864 0.00002 -0.00039 -0.00045 -0.00084 0.01779 D50 -0.00264 -0.00001 0.00653 -0.00817 -0.00164 -0.00428 D51 2.02472 0.00008 0.00735 -0.00763 -0.00027 2.02445 D52 -2.21493 -0.00003 0.00662 -0.00835 -0.00172 -2.21665 D53 -3.13156 -0.00003 0.00463 -0.00830 -0.00367 -3.13523 D54 -1.10420 0.00006 0.00545 -0.00776 -0.00230 -1.10650 D55 0.93933 -0.00005 0.00473 -0.00848 -0.00376 0.93558 D56 -0.35295 0.00004 -0.00634 0.00871 0.00238 -0.35057 D57 1.76168 0.00004 -0.00642 0.00930 0.00290 1.76458 D58 -2.50130 0.00007 -0.00570 0.00904 0.00334 -2.49795 D59 -2.39815 -0.00006 -0.00746 0.00865 0.00118 -2.39697 D60 -0.28352 -0.00006 -0.00754 0.00924 0.00171 -0.28182 D61 1.73669 -0.00003 -0.00682 0.00898 0.00215 1.73883 D62 1.86135 0.00007 -0.00690 0.00977 0.00287 1.86421 D63 -2.30721 0.00007 -0.00698 0.01036 0.00339 -2.30382 D64 -0.28700 0.00010 -0.00626 0.01010 0.00383 -0.28317 D65 0.76877 -0.00010 0.00807 -0.01860 -0.01050 0.75827 D66 -2.40292 -0.00006 0.00935 -0.01795 -0.00857 -2.41149 D67 -1.44739 -0.00004 0.00848 -0.01884 -0.01039 -1.45778 D68 1.66409 0.00000 0.00976 -0.01819 -0.00846 1.65564 D69 2.82119 -0.00006 0.00834 -0.01878 -0.01043 2.81076 D70 -0.35051 -0.00001 0.00963 -0.01813 -0.00850 -0.35901 D71 0.70028 0.00002 0.00362 -0.00265 0.00097 0.70126 D72 -1.48922 0.00003 0.00272 -0.00196 0.00075 -1.48847 D73 2.73172 0.00017 0.00300 -0.00050 0.00249 2.73421 D74 -1.52073 -0.00013 0.00291 -0.00288 0.00005 -1.52069 D75 2.57295 -0.00012 0.00200 -0.00218 -0.00018 2.57277 D76 0.51071 0.00002 0.00229 -0.00072 0.00156 0.51227 D77 2.85375 -0.00002 0.00340 -0.00285 0.00056 2.85431 D78 0.66425 -0.00001 0.00249 -0.00216 0.00034 0.66459 D79 -1.39799 0.00013 0.00278 -0.00070 0.00207 -1.39592 D80 -2.70784 -0.00013 -0.00254 -0.00044 -0.00302 -2.71086 D81 0.47277 -0.00009 -0.00320 -0.00062 -0.00385 0.46892 D82 -0.43686 -0.00003 -0.00269 0.00045 -0.00224 -0.43911 D83 2.74375 0.00001 -0.00335 0.00027 -0.00307 2.74068 D84 1.51584 -0.00014 -0.00346 -0.00003 -0.00349 1.51235 D85 -1.58674 -0.00010 -0.00411 -0.00021 -0.00432 -1.59105 D86 1.65892 -0.00013 -0.00280 0.00129 -0.00150 1.65741 D87 -1.43223 -0.00001 -0.00143 0.00133 -0.00009 -1.43232 D88 -0.44433 -0.00003 -0.00136 0.00084 -0.00052 -0.44485 D89 2.74771 0.00009 0.00001 0.00089 0.00089 2.74860 D90 -2.54051 -0.00007 -0.00171 0.00080 -0.00091 -2.54142 D91 0.65153 0.00005 -0.00034 0.00085 0.00050 0.65203 D92 0.18340 0.00006 -0.00024 -0.00044 -0.00067 0.18273 D93 -3.00314 -0.00003 -0.00145 -0.00043 -0.00187 -3.00501 D94 0.16818 0.00003 0.00196 -0.00001 0.00194 0.17012 D95 -3.00878 0.00000 0.00259 0.00014 0.00271 -3.00607 D96 3.10731 0.00003 0.00088 0.00039 0.00127 3.10858 D97 -0.04810 0.00003 0.00062 0.00105 0.00167 -0.04642 D98 -0.00458 -0.00001 -0.00039 -0.00023 -0.00062 -0.00520 D99 3.12320 -0.00001 -0.00065 0.00043 -0.00022 3.12298 D100 -3.10888 -0.00002 -0.00104 -0.00001 -0.00105 -3.10993 D101 0.03231 -0.00003 -0.00118 -0.00006 -0.00125 0.03106 D102 0.00347 0.00002 0.00021 0.00062 0.00083 0.00430 D103 -3.13852 0.00001 0.00007 0.00056 0.00063 -3.13789 D104 0.00245 0.00001 0.00038 -0.00013 0.00025 0.00270 D105 3.14052 -0.00002 -0.00005 -0.00049 -0.00055 3.13997 D106 -3.12528 0.00000 0.00063 -0.00079 -0.00016 -3.12544 D107 0.01279 -0.00002 0.00020 -0.00116 -0.00096 0.01183 D108 0.00088 0.00000 -0.00018 0.00010 -0.00008 0.00080 D109 3.13856 -0.00002 -0.00031 -0.00018 -0.00049 3.13807 D110 -3.13718 0.00002 0.00026 0.00047 0.00072 -3.13646 D111 0.00050 0.00001 0.00013 0.00018 0.00031 0.00081 D112 -0.00198 0.00001 0.00000 0.00028 0.00029 -0.00169 D113 3.13540 0.00001 0.00018 -0.00001 0.00017 3.13557 D114 -3.13966 0.00002 0.00013 0.00057 0.00070 -3.13896 D115 -0.00228 0.00002 0.00030 0.00028 0.00058 -0.00170 D116 -0.00023 -0.00002 -0.00002 -0.00065 -0.00067 -0.00090 D117 -3.14141 -0.00001 0.00013 -0.00060 -0.00047 3.14130 D118 -3.13762 -0.00002 -0.00019 -0.00036 -0.00056 -3.13818 D119 0.00438 -0.00001 -0.00005 -0.00031 -0.00036 0.00402 Item Value Threshold Converged? Maximum Force 0.000733 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.048819 0.001800 NO RMS Displacement 0.011429 0.001200 NO Predicted change in Energy=-1.274331D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.022798 0.041962 0.087875 2 6 0 -0.105169 0.032788 1.609591 3 6 0 1.053304 0.135379 2.391688 4 6 0 0.977939 0.111058 3.783753 5 6 0 -0.260241 -0.015479 4.416163 6 6 0 -1.419422 -0.118046 3.647214 7 6 0 -1.340689 -0.093511 2.254455 8 1 0 -2.248801 -0.179818 1.663162 9 1 0 -2.388042 -0.217203 4.129621 10 1 0 -0.320239 -0.032427 5.501063 11 1 0 1.886346 0.194573 4.374742 12 1 0 2.020642 0.243746 1.906002 13 6 0 0.910181 1.107841 -0.441182 14 6 0 1.668821 0.996784 -1.533708 15 6 0 1.749106 -0.216349 -2.425520 16 6 0 0.837776 -1.367017 -1.931702 17 6 0 0.367904 -1.374097 -0.464609 18 1 0 1.087835 -1.836582 0.213057 19 6 0 -0.890858 -2.221965 -0.550710 20 8 0 -1.396856 -2.128983 -1.853968 21 6 0 -0.478083 -1.503016 -2.688003 22 8 0 -0.750941 -1.193510 -3.812273 23 8 0 -1.462383 -2.848733 0.292045 24 1 0 1.355858 -2.318312 -2.117525 25 1 0 1.365058 0.070670 -3.414497 26 6 0 3.190367 -0.682358 -2.632999 27 6 0 4.098814 -0.747436 -1.568477 28 6 0 5.398988 -1.212267 -1.768541 29 6 0 5.812097 -1.616727 -3.038994 30 6 0 4.916859 -1.552235 -4.107378 31 6 0 3.616895 -1.087889 -3.903836 32 1 0 2.923455 -1.039631 -4.740831 33 1 0 5.230277 -1.859487 -5.101682 34 1 0 6.825756 -1.975710 -3.195612 35 1 0 6.091219 -1.254639 -0.931540 36 1 0 3.788481 -0.419876 -0.579413 37 1 0 2.286121 1.839873 -1.838407 38 1 0 0.910094 2.043650 0.114439 39 1 0 -1.030646 0.281967 -0.285548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523971 0.000000 3 C 2.544460 1.401521 0.000000 4 C 3.829591 2.430274 1.394316 0.000000 5 C 4.335176 2.811267 2.417986 1.396081 0.000000 6 C 3.826885 2.429386 2.784769 2.412150 1.394813 7 C 2.539539 1.399397 2.408822 2.785074 2.417940 8 H 2.736020 2.154815 3.396173 3.872127 3.400057 9 H 4.690123 3.409480 3.871380 3.399589 2.156464 10 H 5.421864 3.897956 3.403379 2.157546 1.086690 11 H 4.695247 3.411505 2.151735 1.086943 2.157237 12 H 2.742618 2.156719 1.087832 2.151926 3.401549 13 C 1.512101 2.528308 2.998553 4.341457 5.121087 14 C 2.530374 3.735861 4.065663 5.434816 6.336159 15 C 3.086021 4.447755 4.879892 6.265539 7.133474 16 C 2.608544 3.922927 4.582068 5.905148 6.582376 17 C 1.569430 2.550574 3.302533 4.541631 5.105129 18 H 2.185888 2.620708 2.938751 4.068815 4.774916 19 C 2.507326 3.219956 4.241997 5.265261 5.471388 20 O 3.220527 4.282283 5.399649 6.514702 6.713668 21 C 3.209320 4.578981 5.552724 6.827068 7.261500 22 O 4.155447 5.596198 6.596240 7.898768 8.326806 23 O 3.235771 3.446900 4.431941 5.187250 5.145952 24 H 3.512175 4.642592 5.142483 6.392945 7.113641 25 H 3.767436 5.234927 5.814909 7.208765 7.998015 26 C 4.272262 5.419554 5.521161 6.833671 7.876681 27 C 4.511578 5.327508 5.073204 6.254857 7.439962 28 C 5.866442 6.577058 6.165114 7.219754 8.468160 29 C 6.824556 7.703524 7.430229 8.538396 9.747648 30 C 6.673966 7.772824 7.746803 8.975054 10.090328 31 C 5.518848 6.745928 6.906664 8.215874 9.241462 32 H 5.759049 7.116916 7.466655 8.819164 9.748607 33 H 7.625078 8.780027 8.807792 10.045715 11.141612 34 H 7.858434 8.669589 8.306373 9.341473 10.582674 35 H 6.332581 6.819827 6.193269 7.088353 8.394908 36 H 3.896718 4.489672 4.076388 5.217112 6.442939 37 H 3.503449 4.568644 4.724282 6.025680 7.003280 38 H 2.208562 2.703664 2.974537 4.147696 4.910654 39 H 1.101274 2.123711 3.395869 4.541238 4.773686 6 7 8 9 10 6 C 0.000000 7 C 1.395198 0.000000 8 H 2.151312 1.087080 0.000000 9 H 1.086634 2.151393 2.470668 0.000000 10 H 2.156917 3.403749 4.297739 2.488133 0.000000 11 H 3.399283 3.871996 4.959059 4.301167 2.487799 12 H 3.872564 3.396131 4.297269 4.959179 4.298890 13 C 4.862595 3.711620 4.008179 5.790186 6.174498 14 C 6.133681 4.959443 5.191544 7.071435 7.382658 15 C 6.850353 5.609287 5.718559 7.751508 8.194311 16 C 6.146476 4.887887 4.884613 6.961868 7.639903 17 C 4.656102 3.457239 3.577829 5.480930 6.153281 18 H 4.586189 3.619853 3.997601 5.481203 5.762001 19 C 4.725295 3.549876 3.303877 5.307177 6.460932 20 O 5.857250 4.585351 4.110384 6.359299 7.723415 21 C 6.552803 5.211400 4.880464 7.195919 8.321559 22 O 7.566203 6.193787 5.766416 8.167432 9.395310 23 O 4.326159 3.384836 3.101858 4.744342 6.030750 24 H 6.765763 5.597796 5.644494 7.580123 8.128804 25 H 7.593201 6.283712 6.237415 8.431035 9.074032 26 C 7.810869 6.690622 6.949396 8.778841 8.883115 27 C 7.619087 6.680615 7.145481 8.650362 8.367655 28 C 8.776015 7.928390 8.445781 9.819181 9.324630 29 C 9.962243 9.027909 9.442090 10.981347 10.632409 30 C 10.116276 9.041997 9.302115 11.090178 11.048038 31 C 9.128166 7.968122 8.137718 10.067462 10.250226 32 H 9.490478 8.246944 8.276632 10.371755 10.790384 33 H 11.126288 10.020430 10.223552 12.081094 12.106386 34 H 10.874656 9.996836 10.448948 11.901490 11.422511 35 H 8.869416 8.168968 8.800207 9.929224 9.164004 36 H 6.713994 5.869046 6.444807 7.769524 7.348733 37 H 6.903371 5.800280 6.075003 7.854726 8.010395 38 H 4.751849 3.770033 4.161847 5.666643 5.902502 39 H 3.972124 2.586257 2.344060 4.646010 5.838526 11 12 13 14 15 11 H 0.000000 12 H 2.472879 0.000000 13 C 4.998007 2.736614 0.000000 14 C 5.966627 3.538707 1.334721 0.000000 15 C 6.814048 4.364345 2.528809 1.507802 0.000000 16 C 6.580979 4.326858 2.889951 2.537044 1.548682 17 C 5.309021 3.311911 2.540596 2.907995 2.663320 18 H 4.699237 2.839711 3.021460 3.378860 3.166153 19 C 6.149194 4.537841 3.787261 4.228307 3.808782 20 O 7.414523 5.607719 4.218461 4.389916 3.725845 21 C 7.639024 5.513591 3.713765 3.491503 2.585494 22 O 8.712592 6.515063 4.406790 3.980515 3.021285 23 O 6.094596 4.929478 4.671313 5.284488 4.962688 24 H 6.981800 4.816103 3.840218 3.380629 2.160499 25 H 7.807646 5.363530 3.181704 2.118331 1.099066 26 C 7.181776 4.777913 3.634298 2.518543 1.528870 27 C 6.411259 4.168122 3.857489 2.991384 2.556894 28 C 7.215108 5.199564 5.224382 4.341566 3.839937 29 C 8.582296 6.503036 6.180670 5.124750 4.341118 30 C 9.175059 6.911900 6.047352 4.865288 3.827257 31 C 8.554201 6.170534 4.912993 3.709226 2.536461 32 H 9.257025 6.829532 5.210747 4.000841 2.723518 33 H 10.256883 7.989555 7.013453 5.794195 4.688315 34 H 9.296137 7.351298 7.217285 6.179938 5.427778 35 H 6.923713 5.183280 5.715322 4.998911 4.707862 36 H 5.342220 3.121368 3.261539 2.722234 2.758366 37 H 6.439724 4.079056 2.093160 1.088439 2.204798 38 H 4.745770 2.771763 1.088326 2.094752 3.501847 39 H 5.498616 3.756956 2.114971 3.058757 3.543279 16 17 18 19 20 16 C 0.000000 17 C 1.540516 0.000000 18 H 2.209754 1.091524 0.000000 19 C 2.371971 1.520123 2.155710 0.000000 20 O 2.362249 2.369504 3.245271 1.401129 0.000000 21 C 1.523802 2.382392 3.313535 2.292442 1.389818 22 O 2.467930 3.534301 4.471904 3.422731 2.264349 23 O 3.525800 2.469216 2.744868 1.195708 2.264444 24 H 1.099045 2.144697 2.394893 2.740789 2.771776 25 H 2.131584 3.432711 4.107750 4.306577 3.860297 26 C 2.548580 3.625840 3.721950 4.833499 4.872600 27 C 3.339189 3.940929 3.664164 5.301595 5.673850 28 C 4.566752 5.199830 4.785660 6.485736 6.857928 29 C 5.102187 6.027069 5.739584 7.175477 7.323640 30 C 4.626747 5.830479 5.780003 6.843099 6.728558 31 C 3.419170 4.739846 4.889324 5.731441 5.515754 32 H 3.514035 4.992873 5.342812 5.788265 5.309026 33 H 5.439243 6.736522 6.738457 7.636166 7.385064 34 H 6.150112 7.037341 6.675487 8.161022 8.332758 35 H 5.348982 5.743573 5.165521 7.059047 7.595171 36 H 3.381185 3.553035 3.150960 5.014435 5.606537 37 H 3.520021 3.987039 4.377296 5.315062 5.414461 38 H 3.978011 3.508598 3.885553 4.677747 5.158247 39 H 2.986633 2.174984 3.037239 2.521810 2.899436 21 22 23 24 25 21 C 0.000000 22 O 1.197593 0.000000 23 O 3.414746 4.482337 0.000000 24 H 2.086502 2.928473 3.745645 0.000000 25 H 2.530109 2.496764 5.500527 2.718355 0.000000 26 C 3.759525 4.145585 5.907381 2.511471 2.123568 27 C 4.772025 5.362251 6.229278 3.208257 3.398604 28 C 5.955662 6.480650 7.348636 4.206189 4.541771 29 C 6.300991 6.621974 8.095167 4.604280 4.771212 30 C 5.578749 5.686803 7.856880 4.150556 3.966005 31 C 4.291786 4.370072 6.819462 3.133231 2.579240 32 H 3.999911 3.793031 6.916522 3.312721 2.328203 33 H 6.207922 6.154760 8.652318 4.911908 4.638105 34 H 7.336700 7.641888 9.034333 5.585646 5.835649 35 H 6.804599 7.424117 7.816342 4.996159 5.500737 36 H 4.880871 5.626388 5.850671 3.447825 3.761823 37 H 4.420129 4.724543 6.369705 4.270105 2.542144 38 H 4.728589 5.353252 5.440184 4.920069 4.068542 39 H 3.043564 3.833152 3.212677 3.976555 3.946437 26 27 28 29 30 26 C 0.000000 27 C 1.400971 0.000000 28 C 2.430247 1.395187 0.000000 29 C 2.812711 2.419386 1.395815 0.000000 30 C 2.431307 2.786202 2.412091 1.395369 0.000000 31 C 1.400502 2.408746 2.784027 2.417960 1.395333 32 H 2.154493 3.395685 3.872024 3.401990 2.153528 33 H 3.411929 3.873036 3.399586 2.156879 1.086865 34 H 3.899404 3.404767 2.157555 1.086694 2.157437 35 H 3.411365 2.152352 1.086991 2.156474 3.399063 36 H 2.154960 1.087129 2.153054 3.402501 3.873243 37 H 2.794760 3.170628 4.360089 5.081535 4.855452 38 H 4.492124 4.559638 5.856345 6.882742 6.841659 39 H 4.925181 5.386738 6.765516 7.616406 7.303664 31 32 33 34 35 31 C 0.000000 32 H 1.088002 0.000000 33 H 2.152487 2.474632 0.000000 34 H 3.403909 4.300221 2.488406 0.000000 35 H 3.870998 4.958997 4.300831 2.487069 0.000000 36 H 3.395212 4.295318 4.960058 4.300019 2.474556 37 H 3.822139 4.137850 5.744761 6.083499 4.987702 38 H 5.768868 6.093758 7.817057 7.880784 6.230316 39 H 6.047161 6.101728 8.184139 8.676903 7.314330 36 37 38 39 36 H 0.000000 37 H 2.991423 0.000000 38 H 3.851688 2.397620 0.000000 39 H 4.878824 3.979873 2.651413 0.000000 Stoichiometry C20H16O3 Framework group C1[X(C20H16O3)] Deg. of freedom 111 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 -1.359709 0.250552 0.779194 2 6 0 -2.597602 -0.546721 0.386174 3 6 0 -2.506936 -1.913752 0.090766 4 6 0 -3.637628 -2.638503 -0.283921 5 6 0 -4.879220 -2.005714 -0.368003 6 6 0 -4.980590 -0.645603 -0.075896 7 6 0 -3.847309 0.076880 0.298629 8 1 0 -3.934747 1.137813 0.518900 9 1 0 -5.942239 -0.143536 -0.138612 10 1 0 -5.761415 -2.570149 -0.657901 11 1 0 -3.549466 -3.698686 -0.506818 12 1 0 -1.544521 -2.415622 0.163312 13 6 0 -0.489161 -0.475855 1.779658 14 6 0 0.842704 -0.409217 1.836016 15 6 0 1.720980 0.384128 0.901830 16 6 0 0.900526 1.138238 -0.173618 17 6 0 -0.533293 0.670298 -0.487281 18 1 0 -0.569099 -0.136481 -1.221618 19 6 0 -1.147699 1.934328 -1.066513 20 8 0 -0.451448 3.037419 -0.555059 21 6 0 0.696560 2.621667 0.108886 22 8 0 1.372799 3.381003 0.741608 23 8 0 -2.088838 2.077473 -1.790036 24 1 0 1.468215 1.117864 -1.114477 25 1 0 2.225640 1.158947 1.495901 26 6 0 2.820410 -0.475861 0.278037 27 6 0 2.555070 -1.761993 -0.209998 28 6 0 3.561800 -2.517685 -0.811638 29 6 0 4.852116 -1.999056 -0.931670 30 6 0 5.128659 -0.720755 -0.445335 31 6 0 4.119395 0.032941 0.154902 32 1 0 4.341158 1.028941 0.532464 33 1 0 6.131406 -0.309897 -0.528822 34 1 0 5.637123 -2.588839 -1.397313 35 1 0 3.338646 -3.514451 -1.183405 36 1 0 1.556094 -2.178103 -0.106321 37 1 0 1.368227 -0.955258 2.617274 38 1 0 -1.025298 -1.060468 2.524801 39 1 0 -1.714264 1.170862 1.269220 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4217307 0.1768836 0.1405853 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1815.5191110613 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 4.39D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/246454/Gau-26976.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000708 0.000215 -0.000126 Ang= -0.09 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) = -997.438244892 A.U. after 10 cycles NFock= 10 Conv=0.10D-07 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000059295 -0.000424877 -0.000182844 2 6 -0.000160828 0.000044218 -0.000183259 3 6 0.000250525 -0.000018893 -0.000257800 4 6 0.000271555 0.000018341 0.000258896 5 6 0.000047218 0.000020022 0.000352272 6 6 -0.000310511 -0.000008215 0.000131523 7 6 -0.000198545 0.000021132 -0.000188094 8 1 0.000022550 0.000002688 -0.000013673 9 1 0.000033450 -0.000009212 -0.000020925 10 1 -0.000008323 -0.000009419 -0.000049457 11 1 -0.000031706 0.000001334 -0.000033599 12 1 -0.000018128 -0.000007796 0.000012054 13 6 0.000155762 0.000259868 0.000003443 14 6 -0.000098578 -0.000049835 0.000033270 15 6 -0.000146786 0.000023511 0.000009282 16 6 0.000209974 0.000232955 -0.000449994 17 6 0.000027917 0.000415578 0.000393780 18 1 -0.000060164 -0.000025213 -0.000025786 19 6 -0.000308362 -0.000193894 -0.000099733 20 8 0.000394851 0.000117055 0.000076317 21 6 -0.000244088 -0.000203325 0.000094350 22 8 -0.000015973 0.000022545 0.000084302 23 8 0.000034299 0.000061375 -0.000116054 24 1 -0.000079607 -0.000013658 0.000103483 25 1 0.000020102 -0.000022342 0.000005323 26 6 -0.000076359 0.000075044 0.000266431 27 6 -0.000240529 0.000188432 0.000205216 28 6 0.000306227 -0.000098459 0.000163537 29 6 0.000363011 -0.000111742 0.000068961 30 6 0.000009433 -0.000080219 -0.000333670 31 6 -0.000203548 -0.000040813 -0.000364754 32 1 0.000016867 0.000011104 0.000040706 33 1 -0.000027100 0.000003992 0.000037815 34 1 -0.000040804 0.000021276 0.000000256 35 1 -0.000035143 0.000019803 -0.000019482 36 1 0.000010631 -0.000032429 -0.000031175 37 1 0.000005246 -0.000032264 0.000005421 38 1 0.000054476 -0.000099387 0.000034478 39 1 0.000011694 -0.000078281 -0.000010818 ------------------------------------------------------------------- Cartesian Forces: Max 0.000449994 RMS 0.000158251 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 0.000384150 RMS 0.000084753 Search for a local minimum. Step number 8 out of a maximum of 234 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 3 4 5 6 7 8 DE= -2.02D-05 DEPred=-1.27D-05 R= 1.59D+00 TightC=F SS= 1.41D+00 RLast= 4.39D-02 DXNew= 1.4270D+00 1.3185D-01 Trust test= 1.59D+00 RLast= 4.39D-02 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00133 0.00435 0.00484 0.00598 0.01149 Eigenvalues --- 0.01271 0.01364 0.01771 0.01869 0.01883 Eigenvalues --- 0.02092 0.02805 0.02815 0.02820 0.02831 Eigenvalues --- 0.02833 0.02837 0.02847 0.02848 0.02859 Eigenvalues --- 0.02860 0.02860 0.02863 0.02864 0.02865 Eigenvalues --- 0.02867 0.02869 0.03212 0.03503 0.03954 Eigenvalues --- 0.04070 0.04449 0.05119 0.05427 0.05616 Eigenvalues --- 0.05867 0.06135 0.06437 0.06486 0.07654 Eigenvalues --- 0.09509 0.14481 0.15817 0.15959 0.15984 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16011 0.16029 0.16208 Eigenvalues --- 0.17035 0.18490 0.21118 0.21981 0.22000 Eigenvalues --- 0.22005 0.22008 0.23059 0.23470 0.23572 Eigenvalues --- 0.23948 0.24708 0.25044 0.25211 0.25729 Eigenvalues --- 0.27060 0.27458 0.29382 0.30204 0.30552 Eigenvalues --- 0.30586 0.30810 0.31553 0.31811 0.31952 Eigenvalues --- 0.32074 0.32231 0.33225 0.33226 0.33235 Eigenvalues --- 0.33249 0.33260 0.33263 0.33278 0.33293 Eigenvalues --- 0.33305 0.33330 0.33436 0.34647 0.44544 Eigenvalues --- 0.48697 0.50413 0.50424 0.50554 0.50648 Eigenvalues --- 0.54782 0.55954 0.56218 0.56483 0.56637 Eigenvalues --- 0.56758 0.56810 0.56975 0.63600 0.98878 Eigenvalues --- 0.99241 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-3.19752696D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.76601 -0.71065 -0.05134 0.00195 -0.00598 Iteration 1 RMS(Cart)= 0.02137802 RMS(Int)= 0.00007879 Iteration 2 RMS(Cart)= 0.00014692 RMS(Int)= 0.00000507 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000507 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87989 0.00001 -0.00007 -0.00004 -0.00011 2.87977 R2 2.85746 0.00016 0.00035 0.00028 0.00063 2.85809 R3 2.96579 -0.00034 -0.00144 -0.00117 -0.00261 2.96318 R4 2.08111 -0.00002 -0.00005 0.00000 -0.00005 2.08106 R5 2.64849 0.00024 -0.00030 0.00034 0.00004 2.64853 R6 2.64448 0.00019 -0.00002 0.00015 0.00014 2.64461 R7 2.63488 0.00033 0.00011 0.00039 0.00050 2.63538 R8 2.05570 -0.00002 -0.00031 0.00015 -0.00015 2.05555 R9 2.63821 0.00027 -0.00015 0.00034 0.00019 2.63840 R10 2.05402 -0.00004 -0.00043 0.00015 -0.00028 2.05375 R11 2.63581 0.00034 0.00019 0.00038 0.00057 2.63638 R12 2.05355 -0.00005 -0.00044 0.00015 -0.00029 2.05325 R13 2.63654 0.00030 -0.00007 0.00037 0.00030 2.63684 R14 2.05344 -0.00004 -0.00046 0.00020 -0.00026 2.05318 R15 2.05428 -0.00001 -0.00035 0.00024 -0.00011 2.05418 R16 2.52226 -0.00005 0.00003 -0.00008 -0.00005 2.52221 R17 2.05664 -0.00007 -0.00050 0.00011 -0.00039 2.05624 R18 2.84933 -0.00003 -0.00021 0.00004 -0.00016 2.84917 R19 2.05685 -0.00002 -0.00038 0.00023 -0.00015 2.05670 R20 2.92659 -0.00012 -0.00005 0.00023 0.00018 2.92676 R21 2.07693 -0.00002 -0.00023 0.00015 -0.00007 2.07686 R22 2.88915 0.00008 -0.00009 0.00036 0.00027 2.88942 R23 2.91115 0.00021 0.00108 0.00013 0.00121 2.91236 R24 2.87957 0.00002 0.00015 0.00003 0.00017 2.87974 R25 2.07689 -0.00004 -0.00056 0.00019 -0.00037 2.07653 R26 2.06268 -0.00004 -0.00062 0.00036 -0.00026 2.06243 R27 2.87262 0.00014 0.00067 0.00024 0.00091 2.87352 R28 2.64775 -0.00026 -0.00092 0.00008 -0.00084 2.64691 R29 2.25956 -0.00013 -0.00001 -0.00018 -0.00019 2.25937 R30 2.62638 -0.00027 -0.00149 -0.00050 -0.00199 2.62438 R31 2.26312 -0.00007 0.00011 0.00004 0.00015 2.26327 R32 2.64745 0.00015 -0.00029 0.00011 -0.00018 2.64727 R33 2.64657 0.00035 0.00006 0.00057 0.00063 2.64719 R34 2.63652 0.00038 0.00007 0.00061 0.00068 2.63720 R35 2.05438 -0.00004 -0.00030 0.00001 -0.00029 2.05409 R36 2.63771 0.00024 -0.00007 0.00016 0.00010 2.63780 R37 2.05411 -0.00004 -0.00044 0.00019 -0.00025 2.05386 R38 2.63686 0.00037 0.00017 0.00049 0.00066 2.63752 R39 2.05355 -0.00005 -0.00044 0.00017 -0.00027 2.05328 R40 2.63680 0.00024 -0.00015 0.00024 0.00009 2.63689 R41 2.05388 -0.00004 -0.00046 0.00019 -0.00028 2.05360 R42 2.05603 -0.00004 -0.00029 0.00010 -0.00020 2.05583 A1 1.96813 -0.00008 -0.00030 -0.00001 -0.00030 1.96783 A2 1.93856 0.00006 0.00061 0.00040 0.00102 1.93959 A3 1.86547 -0.00001 -0.00043 0.00029 -0.00015 1.86532 A4 1.93825 0.00003 -0.00038 -0.00078 -0.00118 1.93708 A5 1.86754 0.00002 0.00020 0.00083 0.00104 1.86858 A6 1.88084 -0.00002 0.00031 -0.00071 -0.00040 1.88044 A7 2.10841 -0.00012 -0.00084 -0.00016 -0.00100 2.10741 A8 2.10412 0.00008 0.00075 0.00007 0.00081 2.10493 A9 2.07059 0.00004 0.00011 0.00009 0.00020 2.07079 A10 2.10735 0.00001 0.00011 -0.00002 0.00009 2.10744 A11 2.08653 0.00000 0.00008 -0.00006 0.00002 2.08655 A12 2.08927 -0.00001 -0.00019 0.00008 -0.00011 2.08915 A13 2.09645 -0.00003 -0.00010 -0.00007 -0.00017 2.09628 A14 2.09016 0.00000 -0.00005 -0.00002 -0.00007 2.09009 A15 2.09657 0.00003 0.00016 0.00008 0.00024 2.09681 A16 2.08749 -0.00001 -0.00007 0.00004 -0.00003 2.08746 A17 2.09743 0.00002 0.00001 0.00010 0.00011 2.09754 A18 2.09827 -0.00001 0.00005 -0.00014 -0.00009 2.09818 A19 2.09686 0.00001 0.00014 -0.00002 0.00012 2.09698 A20 2.09760 0.00000 0.00000 -0.00003 -0.00003 2.09757 A21 2.08872 -0.00001 -0.00014 0.00005 -0.00009 2.08863 A22 2.10763 -0.00002 -0.00019 -0.00002 -0.00021 2.10742 A23 2.08755 -0.00001 0.00028 -0.00024 0.00004 2.08758 A24 2.08799 0.00003 -0.00008 0.00026 0.00018 2.08816 A25 2.18761 -0.00005 -0.00054 -0.00080 -0.00136 2.18625 A26 2.01246 0.00000 0.00048 0.00035 0.00084 2.01330 A27 2.08229 0.00005 0.00006 0.00044 0.00051 2.08280 A28 2.19118 0.00003 0.00019 0.00000 0.00017 2.19135 A29 2.07951 0.00000 0.00026 -0.00017 0.00010 2.07961 A30 2.01245 -0.00003 -0.00044 0.00015 -0.00027 2.01218 A31 1.95828 -0.00001 -0.00030 0.00035 0.00003 1.95832 A32 1.87916 0.00004 0.00034 -0.00017 0.00017 1.87933 A33 1.95595 0.00000 0.00076 0.00049 0.00126 1.95720 A34 1.84973 -0.00001 0.00070 -0.00074 -0.00003 1.84970 A35 1.95146 0.00001 -0.00010 -0.00042 -0.00051 1.95095 A36 1.86178 -0.00002 -0.00145 0.00043 -0.00103 1.86075 A37 2.07895 0.00001 0.00040 -0.00014 0.00024 2.07919 A38 2.00006 0.00011 0.00044 0.00025 0.00069 2.00076 A39 1.88789 0.00001 -0.00008 0.00053 0.00046 1.88835 A40 1.78122 -0.00009 -0.00017 -0.00004 -0.00021 1.78101 A41 1.87635 -0.00003 -0.00072 -0.00057 -0.00129 1.87506 A42 1.81924 -0.00002 0.00003 -0.00009 -0.00007 1.81917 A43 1.99000 -0.00002 -0.00085 -0.00012 -0.00098 1.98902 A44 1.90492 0.00001 -0.00012 0.00016 0.00005 1.90497 A45 1.89342 0.00005 0.00175 -0.00009 0.00167 1.89508 A46 1.97363 0.00003 0.00105 -0.00025 0.00080 1.97443 A47 1.77337 -0.00005 -0.00073 0.00026 -0.00047 1.77290 A48 1.92304 -0.00002 -0.00112 0.00005 -0.00107 1.92196 A49 1.89095 -0.00007 -0.00017 0.00010 -0.00008 1.89087 A50 2.27608 0.00007 0.00068 -0.00026 0.00042 2.27650 A51 2.11502 0.00000 -0.00046 0.00016 -0.00031 2.11471 A52 1.92766 0.00019 0.00103 -0.00002 0.00101 1.92867 A53 1.88937 0.00002 -0.00050 0.00050 -0.00002 1.88935 A54 2.26480 0.00001 0.00039 -0.00051 -0.00013 2.26467 A55 2.12839 -0.00003 0.00012 0.00005 0.00017 2.12856 A56 2.12037 0.00010 0.00039 0.00063 0.00101 2.12139 A57 2.09267 -0.00013 -0.00056 -0.00065 -0.00122 2.09145 A58 2.06981 0.00004 0.00021 -0.00002 0.00019 2.07001 A59 2.10691 -0.00001 -0.00014 -0.00001 -0.00014 2.10677 A60 2.08541 0.00001 0.00039 -0.00021 0.00017 2.08559 A61 2.09078 0.00000 -0.00024 0.00022 -0.00002 2.09076 A62 2.09771 0.00001 0.00006 0.00005 0.00011 2.09782 A63 2.08982 -0.00003 -0.00025 -0.00004 -0.00028 2.08954 A64 2.09565 0.00002 0.00018 -0.00001 0.00017 2.09582 A65 2.08705 -0.00002 -0.00003 -0.00006 -0.00009 2.08696 A66 2.09783 0.00001 0.00003 0.00007 0.00011 2.09794 A67 2.09830 0.00000 -0.00001 -0.00001 -0.00002 2.09828 A68 2.09603 0.00000 -0.00003 0.00004 0.00001 2.09605 A69 2.09715 0.00001 0.00016 -0.00007 0.00009 2.09724 A70 2.09000 -0.00001 -0.00014 0.00003 -0.00011 2.08989 A71 2.10885 -0.00002 -0.00008 -0.00001 -0.00009 2.10876 A72 2.08417 -0.00001 0.00001 -0.00017 -0.00016 2.08401 A73 2.09016 0.00002 0.00008 0.00017 0.00025 2.09042 D1 -0.77737 -0.00004 -0.00656 0.00005 -0.00650 -0.78387 D2 2.37672 -0.00005 -0.00804 0.00027 -0.00776 2.36896 D3 1.41117 -0.00001 -0.00681 -0.00067 -0.00749 1.40368 D4 -1.71792 -0.00002 -0.00829 -0.00045 -0.00875 -1.72668 D5 -2.82477 -0.00001 -0.00636 -0.00114 -0.00750 -2.83227 D6 0.32932 -0.00002 -0.00785 -0.00092 -0.00877 0.32055 D7 2.54851 0.00010 0.00546 0.00540 0.01086 2.55936 D8 -0.63726 0.00010 0.00538 0.00509 0.01046 -0.62680 D9 0.35979 0.00006 0.00518 0.00548 0.01065 0.37045 D10 -2.82597 0.00005 0.00509 0.00517 0.01026 -2.81571 D11 -1.68851 0.00006 0.00489 0.00626 0.01116 -1.67735 D12 1.40892 0.00005 0.00481 0.00595 0.01076 1.41968 D13 -2.87003 0.00000 -0.00363 -0.00486 -0.00849 -2.87852 D14 -0.64443 0.00002 -0.00298 -0.00515 -0.00813 -0.65256 D15 1.45125 0.00004 -0.00336 -0.00506 -0.00841 1.44284 D16 -0.66487 -0.00004 -0.00384 -0.00516 -0.00900 -0.67387 D17 1.56073 -0.00001 -0.00319 -0.00545 -0.00864 1.55209 D18 -2.62678 0.00000 -0.00357 -0.00536 -0.00892 -2.63570 D19 1.37530 -0.00001 -0.00362 -0.00501 -0.00863 1.36667 D20 -2.68228 0.00002 -0.00297 -0.00530 -0.00828 -2.69056 D21 -0.58660 0.00003 -0.00335 -0.00520 -0.00856 -0.59516 D22 -3.12835 -0.00002 -0.00083 -0.00053 -0.00136 -3.12971 D23 0.02247 -0.00001 -0.00130 -0.00004 -0.00134 0.02113 D24 0.00097 -0.00001 0.00064 -0.00075 -0.00011 0.00086 D25 -3.13139 0.00000 0.00016 -0.00025 -0.00009 -3.13148 D26 3.12848 0.00002 0.00071 0.00047 0.00118 3.12966 D27 -0.00629 0.00001 0.00032 0.00043 0.00075 -0.00554 D28 -0.00088 0.00001 -0.00074 0.00069 -0.00005 -0.00093 D29 -3.13565 0.00000 -0.00113 0.00065 -0.00048 -3.13614 D30 -0.00088 0.00000 -0.00017 0.00032 0.00014 -0.00074 D31 -3.13864 0.00001 -0.00007 0.00037 0.00030 -3.13834 D32 3.13147 0.00000 0.00031 -0.00018 0.00013 3.13160 D33 -0.00630 0.00000 0.00041 -0.00012 0.00029 -0.00601 D34 0.00067 0.00000 -0.00020 0.00018 -0.00002 0.00065 D35 -3.13934 0.00000 0.00001 -0.00024 -0.00023 -3.13957 D36 3.13842 0.00000 -0.00030 0.00013 -0.00017 3.13824 D37 -0.00159 -0.00001 -0.00010 -0.00029 -0.00039 -0.00198 D38 -0.00057 0.00000 0.00009 -0.00024 -0.00015 -0.00072 D39 3.14126 -0.00001 0.00023 -0.00051 -0.00027 3.14099 D40 3.13943 0.00000 -0.00011 0.00018 0.00007 3.13951 D41 -0.00192 0.00000 0.00003 -0.00009 -0.00006 -0.00197 D42 0.00069 0.00000 0.00038 -0.00020 0.00018 0.00087 D43 3.13546 0.00000 0.00077 -0.00016 0.00061 3.13607 D44 -3.14115 0.00001 0.00024 0.00007 0.00031 -3.14084 D45 -0.00637 0.00001 0.00063 0.00010 0.00074 -0.00563 D46 -0.01699 0.00000 -0.00184 0.00087 -0.00097 -0.01796 D47 3.11359 0.00000 -0.00070 -0.00085 -0.00155 3.11204 D48 -3.11279 0.00001 -0.00176 0.00119 -0.00057 -3.11335 D49 0.01779 0.00001 -0.00062 -0.00052 -0.00114 0.01665 D50 -0.00428 -0.00001 -0.00228 -0.00707 -0.00934 -0.01362 D51 2.02445 -0.00001 -0.00139 -0.00788 -0.00926 2.01519 D52 -2.21665 -0.00001 -0.00252 -0.00718 -0.00970 -2.22635 D53 -3.13523 -0.00001 -0.00339 -0.00541 -0.00879 3.13916 D54 -1.10650 0.00000 -0.00249 -0.00621 -0.00871 -1.11521 D55 0.93558 -0.00001 -0.00362 -0.00552 -0.00914 0.92643 D56 -0.35057 0.00003 0.00288 0.00695 0.00984 -0.34074 D57 1.76458 0.00000 0.00339 0.00700 0.01039 1.77496 D58 -2.49795 0.00004 0.00363 0.00738 0.01101 -2.48694 D59 -2.39697 0.00000 0.00221 0.00742 0.00963 -2.38734 D60 -0.28182 -0.00003 0.00272 0.00747 0.01018 -0.27163 D61 1.73883 0.00001 0.00296 0.00785 0.01081 1.74965 D62 1.86421 0.00003 0.00358 0.00756 0.01114 1.87535 D63 -2.30382 0.00000 0.00409 0.00760 0.01169 -2.29213 D64 -0.28317 0.00004 0.00433 0.00798 0.01232 -0.27085 D65 0.75827 -0.00004 -0.00948 -0.00946 -0.01895 0.73932 D66 -2.41149 -0.00004 -0.00816 -0.01107 -0.01923 -2.43072 D67 -1.45778 -0.00003 -0.00961 -0.00999 -0.01959 -1.47737 D68 1.65564 -0.00003 -0.00828 -0.01160 -0.01987 1.63577 D69 2.81076 -0.00001 -0.00955 -0.00914 -0.01869 2.79207 D70 -0.35901 -0.00001 -0.00822 -0.01074 -0.01896 -0.37797 D71 0.70126 0.00002 0.00023 -0.00107 -0.00085 0.70040 D72 -1.48847 0.00001 0.00021 -0.00099 -0.00078 -1.48925 D73 2.73421 0.00004 0.00148 -0.00108 0.00040 2.73460 D74 -1.52069 -0.00005 -0.00049 -0.00127 -0.00177 -1.52245 D75 2.57277 -0.00006 -0.00051 -0.00118 -0.00169 2.57108 D76 0.51227 -0.00003 0.00076 -0.00128 -0.00052 0.51175 D77 2.85431 0.00003 -0.00021 -0.00096 -0.00117 2.85314 D78 0.66459 0.00001 -0.00023 -0.00087 -0.00110 0.66349 D79 -1.39592 0.00005 0.00104 -0.00096 0.00008 -1.39584 D80 -2.71086 -0.00001 -0.00238 0.00092 -0.00144 -2.71231 D81 0.46892 -0.00001 -0.00200 -0.00017 -0.00216 0.46677 D82 -0.43911 0.00000 -0.00171 0.00087 -0.00084 -0.43995 D83 2.74068 0.00000 -0.00133 -0.00022 -0.00155 2.73913 D84 1.51235 -0.00007 -0.00254 0.00020 -0.00233 1.51002 D85 -1.59105 -0.00007 -0.00216 -0.00088 -0.00304 -1.59410 D86 1.65741 -0.00001 -0.00025 0.00113 0.00086 1.65828 D87 -1.43232 -0.00002 -0.00085 0.00096 0.00010 -1.43222 D88 -0.44485 0.00001 0.00032 0.00117 0.00150 -0.44335 D89 2.74860 0.00001 -0.00027 0.00101 0.00074 2.74934 D90 -2.54142 0.00002 0.00002 0.00129 0.00130 -2.54011 D91 0.65203 0.00001 -0.00058 0.00113 0.00055 0.65257 D92 0.18273 0.00000 -0.00126 -0.00067 -0.00193 0.18080 D93 -3.00501 0.00001 -0.00069 -0.00054 -0.00123 -3.00624 D94 0.17012 0.00002 0.00193 -0.00013 0.00181 0.17193 D95 -3.00607 0.00002 0.00160 0.00084 0.00245 -3.00363 D96 3.10858 0.00000 0.00089 -0.00086 0.00003 3.10861 D97 -0.04642 0.00000 0.00130 -0.00034 0.00097 -0.04546 D98 -0.00520 0.00000 -0.00040 0.00073 0.00033 -0.00487 D99 3.12298 0.00001 0.00000 0.00126 0.00126 3.12425 D100 -3.10993 0.00000 -0.00070 0.00107 0.00036 -3.10957 D101 0.03106 0.00000 -0.00080 0.00127 0.00047 0.03153 D102 0.00430 0.00000 0.00059 -0.00048 0.00011 0.00441 D103 -3.13789 0.00000 0.00049 -0.00027 0.00021 -3.13768 D104 0.00270 0.00000 0.00014 -0.00045 -0.00031 0.00239 D105 3.13997 -0.00001 -0.00043 -0.00029 -0.00072 3.13925 D106 -3.12544 -0.00001 -0.00027 -0.00098 -0.00125 -3.12670 D107 0.01183 -0.00001 -0.00085 -0.00082 -0.00167 0.01016 D108 0.00080 0.00000 -0.00006 -0.00008 -0.00014 0.00066 D109 3.13807 -0.00001 -0.00035 0.00006 -0.00030 3.13777 D110 -3.13646 0.00001 0.00052 -0.00025 0.00027 -3.13618 D111 0.00081 0.00000 0.00023 -0.00011 0.00012 0.00093 D112 -0.00169 0.00001 0.00024 0.00033 0.00057 -0.00112 D113 3.13557 0.00000 0.00012 0.00016 0.00028 3.13585 D114 -3.13896 0.00001 0.00053 0.00019 0.00072 -3.13823 D115 -0.00170 0.00001 0.00041 0.00002 0.00043 -0.00127 D116 -0.00090 -0.00001 -0.00051 -0.00004 -0.00056 -0.00146 D117 3.14130 -0.00001 -0.00041 -0.00025 -0.00066 3.14064 D118 -3.13818 0.00000 -0.00039 0.00013 -0.00026 -3.13844 D119 0.00402 0.00000 -0.00029 -0.00008 -0.00037 0.00365 Item Value Threshold Converged? Maximum Force 0.000384 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.077667 0.001800 NO RMS Displacement 0.021364 0.001200 NO Predicted change in Energy=-7.898773D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.016418 0.040828 0.094157 2 6 0 -0.112478 0.031699 1.615010 3 6 0 1.040608 0.123861 2.406346 4 6 0 0.953931 0.101321 3.798049 5 6 0 -0.290566 -0.013140 4.420505 6 6 0 -1.444604 -0.105428 3.642032 7 6 0 -1.354468 -0.082502 2.249778 8 1 0 -2.258473 -0.160151 1.651142 9 1 0 -2.417851 -0.195385 4.116560 10 1 0 -0.359621 -0.028928 5.504728 11 1 0 1.858257 0.176923 4.396049 12 1 0 2.012746 0.222665 1.928446 13 6 0 0.923988 1.105002 -0.426062 14 6 0 1.682977 0.995410 -1.518460 15 6 0 1.757019 -0.213078 -2.416950 16 6 0 0.848467 -1.366072 -1.923141 17 6 0 0.377032 -1.373891 -0.455883 18 1 0 1.096678 -1.834510 0.223138 19 6 0 -0.879179 -2.226240 -0.543448 20 8 0 -1.382400 -2.136842 -1.847557 21 6 0 -0.466391 -1.507538 -2.680362 22 8 0 -0.739843 -1.198493 -3.804699 23 8 0 -1.450407 -2.854226 0.298462 24 1 0 1.369409 -2.316037 -2.106611 25 1 0 1.366772 0.078986 -3.401971 26 6 0 3.196271 -0.679650 -2.637740 27 6 0 4.119841 -0.730431 -1.585650 28 6 0 5.417988 -1.196208 -1.798767 29 6 0 5.813376 -1.616157 -3.069888 30 6 0 4.902394 -1.566426 -4.126139 31 6 0 3.604940 -1.100719 -3.909757 32 1 0 2.899417 -1.063353 -4.737021 33 1 0 5.201626 -1.885960 -5.120783 34 1 0 6.825128 -1.975485 -3.236712 35 1 0 6.122156 -1.226676 -0.971437 36 1 0 3.823120 -0.391987 -0.596243 37 1 0 2.305177 1.836525 -1.818320 38 1 0 0.929011 2.037154 0.135247 39 1 0 -1.020598 0.282126 -0.288135 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523911 0.000000 3 C 2.543701 1.401540 0.000000 4 C 3.829367 2.430583 1.394582 0.000000 5 C 4.335361 2.811499 2.418187 1.396183 0.000000 6 C 3.827339 2.429441 2.784918 2.412479 1.395112 7 C 2.540136 1.399468 2.409043 2.785613 2.418419 8 H 2.737044 2.154856 3.396311 3.872611 3.400535 9 H 4.690672 3.409408 3.871393 3.399764 2.156603 10 H 5.421894 3.898034 3.403522 2.157577 1.086535 11 H 4.694593 3.411608 2.151810 1.086796 2.157351 12 H 2.741384 2.156685 1.087751 2.152029 3.401648 13 C 1.512434 2.528283 2.999795 4.341818 5.120019 14 C 2.529763 3.737785 4.071405 5.440236 6.339034 15 C 3.084672 4.451026 4.887837 6.274552 7.140264 16 C 2.607083 3.923734 4.582715 5.907315 6.585564 17 C 1.568049 2.550275 3.297870 4.539273 5.106514 18 H 2.184607 2.623376 2.933387 4.067899 4.781184 19 C 2.508087 3.216375 4.232003 5.256086 5.466727 20 O 3.221554 4.278393 5.392350 6.506972 6.707519 21 C 3.209029 4.576541 5.550415 6.824628 7.258543 22 O 4.154556 5.592871 6.595127 7.896845 8.322312 23 O 3.237191 3.442661 4.417843 5.173317 5.138894 24 H 3.509802 4.643094 5.140817 6.393845 7.117731 25 H 3.759997 5.230728 5.817640 7.211880 7.996648 26 C 4.278284 5.435046 5.543944 6.859838 7.900702 27 C 4.530477 5.360746 5.113465 6.300715 7.485993 28 C 5.886100 6.614203 6.211844 7.275694 8.524469 29 C 6.836905 7.731717 7.469680 8.586763 9.794578 30 C 6.677490 7.788693 7.774563 9.009134 10.120506 31 C 5.518033 6.754600 6.925933 8.239115 9.260186 32 H 5.749920 7.114699 7.476118 8.831126 9.753933 33 H 7.624703 8.791361 8.832391 10.076595 11.167265 34 H 7.871909 8.700481 8.349373 9.395314 10.635641 35 H 6.357999 6.866141 6.249441 7.156964 8.465738 36 H 3.925051 4.534102 4.126016 5.271185 6.498745 37 H 3.503127 4.570581 4.730767 6.031616 7.005860 38 H 2.209263 2.701157 2.971706 4.142969 4.904540 39 H 1.101249 2.123525 3.396152 4.541845 4.774036 6 7 8 9 10 6 C 0.000000 7 C 1.395357 0.000000 8 H 2.151517 1.087023 0.000000 9 H 1.086498 2.151371 2.470815 0.000000 10 H 2.157006 3.404011 4.298021 2.488178 0.000000 11 H 3.399581 3.872387 4.959395 4.301375 2.488077 12 H 3.872633 3.396250 4.297297 4.959112 4.298979 13 C 4.860531 3.709670 4.005427 5.787427 6.173145 14 C 6.133864 4.958587 5.188133 7.070236 7.385571 15 C 6.853703 5.610415 5.716323 7.753489 8.201650 16 C 6.149679 4.890166 4.887005 6.965437 7.643342 17 C 4.660500 3.462135 3.585889 5.487028 6.154711 18 H 4.597464 3.631104 4.012444 5.495214 5.768547 19 C 4.726077 3.552975 3.314725 5.311079 6.455894 20 O 5.853726 4.583585 4.112871 6.357051 7.716572 21 C 6.549465 5.208233 4.877390 7.192224 8.318257 22 O 7.559450 6.187075 5.757655 8.158938 9.390308 23 O 4.328439 3.391061 3.121017 4.752184 6.023067 24 H 6.771437 5.602349 5.650671 7.587382 8.133444 25 H 7.586555 6.274830 6.223627 8.421814 9.073112 26 C 7.829622 6.704748 6.958349 8.796217 8.908850 27 C 7.660440 6.715533 7.175300 8.691541 8.416125 28 C 8.825376 7.968514 8.479583 9.868794 9.385326 29 C 10.000522 9.056983 9.463764 11.018925 10.684065 30 C 10.137227 9.055533 9.307663 11.108907 11.081801 31 C 9.138819 7.973228 8.135593 10.075485 10.271272 32 H 9.486657 8.238505 8.260038 10.364005 10.797444 33 H 11.141346 10.027961 10.222058 12.093096 12.135796 34 H 10.917998 10.029494 10.473698 11.944539 11.481397 35 H 8.932925 8.221027 8.845923 9.994148 9.240604 36 H 6.767126 5.916336 6.487700 7.822971 7.406010 37 H 6.902716 5.798715 6.070485 7.852289 8.012996 38 H 4.745762 3.765430 4.157661 5.660086 5.895812 39 H 3.971926 2.585620 2.342806 4.645608 5.838743 11 12 13 14 15 11 H 0.000000 12 H 2.472857 0.000000 13 C 4.998694 2.740004 0.000000 14 C 5.973447 3.547823 1.334694 0.000000 15 C 6.824903 4.374670 2.528816 1.507716 0.000000 16 C 6.582755 4.326009 2.890182 2.537079 1.548777 17 C 5.304743 3.302965 2.538693 2.906571 2.664139 18 H 4.694577 2.824752 3.015296 3.374219 3.167831 19 C 6.137376 4.524448 3.789771 4.230168 3.809511 20 O 7.405267 5.599329 4.224882 4.394979 3.725725 21 C 7.636557 5.511881 3.720267 3.497791 2.586226 22 O 8.711726 6.516547 4.414704 3.988753 3.021790 23 O 6.076623 4.910961 4.673133 5.285735 4.963538 24 H 6.981290 4.810465 3.837467 3.377858 2.160784 25 H 7.814107 5.371338 3.178805 2.118355 1.099027 26 C 7.210977 4.802599 3.638650 2.519657 1.529014 27 C 6.459008 4.206794 3.863539 2.986862 2.557662 28 C 7.275501 5.244138 5.232200 4.339593 3.840753 29 C 8.637032 6.542889 6.188751 5.127125 4.341542 30 C 9.215950 6.943264 6.054321 4.871102 3.827043 31 C 8.583105 6.194436 4.918215 3.715642 2.535979 32 H 9.275519 6.846055 5.214254 4.009658 2.722273 33 H 10.295810 8.019158 7.020288 5.801716 4.687703 34 H 9.357441 7.393899 7.225829 6.182258 5.428058 35 H 6.997202 5.234230 5.723208 4.994318 4.708642 36 H 5.395120 3.166907 3.267246 2.712115 2.759665 37 H 6.447666 4.090027 2.093130 1.088358 2.204475 38 H 4.741139 2.771718 1.088118 2.094861 3.501835 39 H 5.499132 3.757385 2.116025 3.054798 3.534435 16 17 18 19 20 16 C 0.000000 17 C 1.541155 0.000000 18 H 2.210781 1.091388 0.000000 19 C 2.372383 1.520603 2.155254 0.000000 20 O 2.361476 2.369483 3.244227 1.400686 0.000000 21 C 1.523893 2.382758 3.313670 2.292014 1.388763 22 O 2.468010 3.534508 4.472225 3.422197 2.263578 23 O 3.526322 2.469810 2.744656 1.195609 2.263771 24 H 1.098852 2.144145 2.394574 2.740017 2.769779 25 H 2.131612 3.430725 4.108020 4.304592 3.857985 26 C 2.548335 3.631884 3.731838 4.836041 4.869499 27 C 3.349601 3.962201 3.691913 5.321074 5.685177 28 C 4.574368 5.219784 4.813444 6.503161 6.865308 29 C 5.101754 6.037016 5.756643 7.179512 7.317404 30 C 4.618189 5.829816 5.785461 6.833565 6.709393 31 C 3.408108 4.735321 4.889851 5.718930 5.495433 32 H 3.495133 4.978655 5.333641 5.763345 5.275921 33 H 5.426342 6.730544 6.738749 7.618660 7.357061 34 H 6.149579 7.047898 6.693696 8.165347 8.325821 35 H 5.360687 5.770089 5.201145 7.085267 7.610148 36 H 3.399714 3.585995 3.191511 5.047662 5.630963 37 H 3.519889 3.985066 4.370871 5.317094 5.420953 38 H 3.978114 3.505617 3.876289 4.680461 5.166854 39 H 2.980470 2.173454 3.037170 2.525290 2.900708 21 22 23 24 25 21 C 0.000000 22 O 1.197672 0.000000 23 O 3.413979 4.481326 0.000000 24 H 2.086390 2.929395 3.745049 0.000000 25 H 2.529479 2.496392 5.498494 2.722884 0.000000 26 C 3.755304 4.138114 5.911149 2.509438 2.122886 27 C 4.778683 5.362815 6.252044 3.217207 3.396110 28 C 5.958192 6.476315 7.370362 4.211861 4.539684 29 C 6.292774 6.607502 8.101922 4.600715 4.770333 30 C 5.560359 5.663351 7.848160 4.137921 3.966412 31 C 4.272312 4.347153 6.807381 3.118642 2.580494 32 H 3.969359 3.759216 6.890884 3.290774 2.331587 33 H 6.182659 6.124193 8.634541 4.894495 4.639120 34 H 7.327670 7.625950 9.041799 5.581932 5.834536 35 H 6.812361 7.423962 7.848904 5.006389 5.497811 36 H 4.897745 5.636069 5.888396 3.464661 3.758666 37 H 4.428032 4.735946 6.370897 4.266444 2.545093 38 H 4.737050 5.364481 5.441863 4.916315 4.066689 39 H 3.038551 3.825869 3.219555 3.971075 3.928965 26 27 28 29 30 26 C 0.000000 27 C 1.400876 0.000000 28 C 2.430377 1.395548 0.000000 29 C 2.813012 2.419821 1.395865 0.000000 30 C 2.431575 2.786639 2.412376 1.395718 0.000000 31 C 1.400834 2.409089 2.784338 2.418315 1.395382 32 H 2.154606 3.395792 3.872232 3.402364 2.153642 33 H 3.412057 3.873328 3.399760 2.157129 1.086719 34 H 3.899559 3.405105 2.157545 1.086549 2.157618 35 H 3.411247 2.152391 1.086856 2.156510 3.399322 36 H 2.154855 1.086975 2.153240 3.402739 3.873540 37 H 2.792246 3.152206 4.345969 5.078868 4.863295 38 H 4.495659 4.560965 5.860542 6.890326 6.850764 39 H 4.922158 5.397492 6.776641 7.618716 7.295838 31 32 33 34 35 31 C 0.000000 32 H 1.087899 0.000000 33 H 2.152346 2.474696 0.000000 34 H 3.404088 4.300478 2.488674 0.000000 35 H 3.871171 4.959066 4.301059 2.487238 0.000000 36 H 3.395479 4.295346 4.960212 4.300186 2.474479 37 H 3.832871 4.157069 5.757827 6.080560 4.966864 38 H 5.776582 6.102018 7.827638 7.888952 6.232664 39 H 6.035230 6.080247 8.171361 8.680226 7.332280 36 37 38 39 36 H 0.000000 37 H 2.960386 0.000000 38 H 3.848593 2.398021 0.000000 39 H 4.900097 3.977235 2.657132 0.000000 Stoichiometry C20H16O3 Framework group C1[X(C20H16O3)] Deg. of freedom 111 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 -1.361317 0.239277 0.777141 2 6 0 -2.606445 -0.545513 0.382088 3 6 0 -2.524443 -1.909032 0.068394 4 6 0 -3.661526 -2.623970 -0.306791 5 6 0 -4.900792 -1.984324 -0.373108 6 6 0 -4.993406 -0.627321 -0.062778 7 6 0 -3.853806 0.085152 0.312343 8 1 0 -3.934488 1.143387 0.547393 9 1 0 -5.952946 -0.120019 -0.111820 10 1 0 -5.787786 -2.540647 -0.663463 11 1 0 -3.579925 -3.681493 -0.543671 12 1 0 -1.563922 -2.416160 0.126915 13 6 0 -0.493061 -0.502014 1.769146 14 6 0 0.838704 -0.435863 1.827756 15 6 0 1.717932 0.369777 0.905199 16 6 0 0.899624 1.127488 -0.169489 17 6 0 -0.534861 0.661850 -0.486655 18 1 0 -0.571420 -0.142333 -1.223595 19 6 0 -1.146335 1.928693 -1.064096 20 8 0 -0.448026 3.028883 -0.550416 21 6 0 0.696826 2.610740 0.115266 22 8 0 1.372186 3.367800 0.751793 23 8 0 -2.086226 2.075684 -1.788307 24 1 0 1.467535 1.108165 -1.110010 25 1 0 2.214531 1.142870 1.508174 26 6 0 2.827231 -0.477341 0.280917 27 6 0 2.580112 -1.769906 -0.199353 28 6 0 3.596485 -2.512901 -0.801431 29 6 0 4.877946 -1.974562 -0.929841 30 6 0 5.136175 -0.689030 -0.451560 31 6 0 4.117688 0.051602 0.149471 32 1 0 4.325011 1.052768 0.521233 33 1 0 6.131664 -0.262614 -0.541731 34 1 0 5.670250 -2.554308 -1.395391 35 1 0 3.387522 -3.515080 -1.166433 36 1 0 1.588184 -2.200825 -0.090252 37 1 0 1.363555 -0.991545 2.602529 38 1 0 -1.030184 -1.096685 2.505261 39 1 0 -1.707453 1.158778 1.274592 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4247790 0.1758296 0.1401810 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1814.9469803415 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 4.40D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/246454/Gau-26976.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001924 0.000373 -0.000113 Ang= -0.22 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) = -997.438255442 A.U. after 11 cycles NFock= 11 Conv=0.54D-08 -V/T= 2.0094 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000094273 -0.000136267 0.000023873 2 6 -0.000090444 0.000060521 -0.000130760 3 6 0.000135947 -0.000023269 0.000040497 4 6 0.000087363 0.000014265 0.000001975 5 6 -0.000042617 -0.000001083 0.000044736 6 6 -0.000052508 0.000004789 0.000087223 7 6 -0.000002116 0.000015811 -0.000064330 8 1 -0.000027981 -0.000021414 -0.000039736 9 1 -0.000043915 -0.000005624 0.000029296 10 1 -0.000012929 -0.000004444 0.000049924 11 1 0.000038603 -0.000006957 0.000031649 12 1 0.000034709 0.000007171 -0.000026022 13 6 0.000025250 0.000082659 -0.000058988 14 6 0.000021888 -0.000035950 0.000013250 15 6 -0.000126980 -0.000060102 0.000007395 16 6 0.000105566 0.000086185 -0.000125721 17 6 -0.000080228 0.000087414 0.000038761 18 1 0.000101591 -0.000055453 -0.000027142 19 6 -0.000070116 -0.000038767 -0.000001064 20 8 -0.000166974 -0.000075360 0.000050121 21 6 0.000149098 0.000045700 -0.000055736 22 8 0.000033068 0.000011894 0.000019984 23 8 0.000041863 0.000032246 0.000027870 24 1 0.000000259 -0.000074919 0.000009266 25 1 -0.000054248 0.000034221 -0.000021244 26 6 -0.000049826 0.000104850 0.000157395 27 6 -0.000089575 0.000027748 0.000044447 28 6 0.000106495 -0.000019637 -0.000004325 29 6 0.000069972 -0.000024289 0.000050849 30 6 -0.000028358 -0.000008418 -0.000068640 31 6 -0.000029633 -0.000044230 -0.000137300 32 1 -0.000026950 0.000007000 -0.000024446 33 1 0.000021329 -0.000015773 -0.000048822 34 1 0.000043616 -0.000023417 -0.000009388 35 1 0.000029376 -0.000012234 0.000044565 36 1 -0.000036451 0.000003615 0.000055765 37 1 0.000051241 0.000028065 0.000023171 38 1 0.000012960 0.000013612 0.000051987 39 1 0.000015928 0.000019840 -0.000060329 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166974 RMS 0.000059977 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 0.000193395 RMS 0.000040581 Search for a local minimum. Step number 9 out of a maximum of 234 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 3 4 5 6 7 8 9 DE= -1.06D-05 DEPred=-7.90D-06 R= 1.34D+00 TightC=F SS= 1.41D+00 RLast= 7.49D-02 DXNew= 1.4270D+00 2.2463D-01 Trust test= 1.34D+00 RLast= 7.49D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00127 0.00410 0.00503 0.00598 0.01148 Eigenvalues --- 0.01269 0.01358 0.01769 0.01868 0.01884 Eigenvalues --- 0.02116 0.02802 0.02814 0.02818 0.02832 Eigenvalues --- 0.02833 0.02837 0.02848 0.02849 0.02859 Eigenvalues --- 0.02860 0.02861 0.02863 0.02865 0.02867 Eigenvalues --- 0.02867 0.02872 0.03218 0.03501 0.03942 Eigenvalues --- 0.04062 0.04468 0.05119 0.05453 0.05665 Eigenvalues --- 0.05855 0.06185 0.06410 0.06494 0.07618 Eigenvalues --- 0.09457 0.14448 0.15684 0.15940 0.15975 Eigenvalues --- 0.15996 0.15999 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16011 0.16017 0.16151 Eigenvalues --- 0.17019 0.18476 0.21141 0.21982 0.22000 Eigenvalues --- 0.22006 0.22016 0.23060 0.23465 0.23577 Eigenvalues --- 0.23889 0.24749 0.25097 0.25198 0.25937 Eigenvalues --- 0.27261 0.27516 0.29365 0.30228 0.30555 Eigenvalues --- 0.30656 0.30834 0.31610 0.31818 0.31950 Eigenvalues --- 0.32103 0.32237 0.33225 0.33227 0.33235 Eigenvalues --- 0.33249 0.33260 0.33263 0.33278 0.33293 Eigenvalues --- 0.33306 0.33331 0.33464 0.34878 0.45282 Eigenvalues --- 0.49057 0.50411 0.50429 0.50571 0.50666 Eigenvalues --- 0.54705 0.55892 0.56287 0.56489 0.56640 Eigenvalues --- 0.56756 0.56795 0.57109 0.58291 0.98806 Eigenvalues --- 0.99233 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-6.39991641D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.23915 -0.49886 0.18567 0.03307 0.04097 Iteration 1 RMS(Cart)= 0.00243499 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000190 RMS(Int)= 0.00000182 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000182 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87977 0.00002 0.00004 -0.00001 0.00003 2.87980 R2 2.85809 0.00006 0.00005 0.00020 0.00025 2.85834 R3 2.96318 0.00001 -0.00009 -0.00010 -0.00019 2.96299 R4 2.08106 0.00001 -0.00003 0.00005 0.00003 2.08109 R5 2.64853 0.00019 0.00030 0.00004 0.00035 2.64887 R6 2.64461 0.00007 0.00017 -0.00006 0.00011 2.64472 R7 2.63538 0.00009 0.00025 -0.00009 0.00016 2.63554 R8 2.05555 0.00004 0.00006 0.00003 0.00009 2.05564 R9 2.63840 0.00014 0.00027 -0.00002 0.00025 2.63866 R10 2.05375 0.00005 0.00007 0.00003 0.00010 2.05384 R11 2.63638 0.00009 0.00023 -0.00007 0.00016 2.63654 R12 2.05325 0.00005 0.00007 0.00004 0.00010 2.05336 R13 2.63684 0.00016 0.00028 0.00000 0.00028 2.63712 R14 2.05318 0.00005 0.00009 0.00002 0.00010 2.05329 R15 2.05418 0.00005 0.00009 0.00001 0.00010 2.05428 R16 2.52221 -0.00003 -0.00006 0.00000 -0.00006 2.52215 R17 2.05624 0.00004 0.00006 0.00000 0.00006 2.05631 R18 2.84917 0.00001 0.00004 0.00004 0.00008 2.84925 R19 2.05670 0.00004 0.00009 0.00000 0.00009 2.05679 R20 2.92676 -0.00007 -0.00016 -0.00006 -0.00022 2.92654 R21 2.07686 0.00005 0.00006 0.00006 0.00011 2.07697 R22 2.88942 0.00000 0.00008 -0.00008 0.00000 2.88942 R23 2.91236 0.00002 0.00006 0.00015 0.00021 2.91257 R24 2.87974 -0.00005 -0.00007 -0.00008 -0.00015 2.87959 R25 2.07653 0.00007 0.00012 0.00003 0.00015 2.07668 R26 2.06243 0.00008 0.00013 0.00005 0.00018 2.06260 R27 2.87352 0.00004 0.00006 0.00011 0.00018 2.87370 R28 2.64691 0.00004 0.00006 -0.00001 0.00004 2.64696 R29 2.25937 -0.00002 -0.00006 0.00003 -0.00003 2.25934 R30 2.62438 0.00019 0.00024 0.00008 0.00032 2.62470 R31 2.26327 -0.00003 -0.00009 0.00008 -0.00001 2.26326 R32 2.64727 0.00007 0.00022 -0.00014 0.00008 2.64735 R33 2.64719 0.00018 0.00027 0.00009 0.00036 2.64755 R34 2.63720 0.00017 0.00029 0.00003 0.00032 2.63752 R35 2.05409 0.00006 0.00005 0.00010 0.00015 2.05423 R36 2.63780 0.00008 0.00023 -0.00010 0.00013 2.63793 R37 2.05386 0.00005 0.00008 0.00002 0.00011 2.05397 R38 2.63752 0.00015 0.00026 0.00003 0.00029 2.63782 R39 2.05328 0.00005 0.00007 0.00003 0.00010 2.05338 R40 2.63689 0.00010 0.00025 -0.00010 0.00015 2.63704 R41 2.05360 0.00006 0.00008 0.00004 0.00012 2.05372 R42 2.05583 0.00004 0.00003 0.00005 0.00007 2.05590 A1 1.96783 -0.00009 -0.00015 -0.00049 -0.00064 1.96719 A2 1.93959 0.00006 0.00016 0.00027 0.00043 1.94002 A3 1.86532 0.00003 0.00010 0.00043 0.00053 1.86585 A4 1.93708 0.00001 -0.00008 -0.00018 -0.00026 1.93682 A5 1.86858 0.00001 0.00005 -0.00013 -0.00008 1.86850 A6 1.88044 -0.00002 -0.00008 0.00014 0.00005 1.88049 A7 2.10741 -0.00003 0.00004 -0.00027 -0.00022 2.10719 A8 2.10493 0.00003 -0.00007 0.00029 0.00022 2.10515 A9 2.07079 0.00000 0.00002 -0.00002 0.00001 2.07079 A10 2.10744 0.00000 -0.00002 0.00001 -0.00001 2.10743 A11 2.08655 -0.00001 -0.00004 -0.00001 -0.00005 2.08651 A12 2.08915 0.00001 0.00005 0.00000 0.00005 2.08921 A13 2.09628 -0.00001 -0.00002 -0.00002 -0.00004 2.09624 A14 2.09009 0.00001 0.00001 0.00003 0.00004 2.09013 A15 2.09681 0.00000 0.00001 -0.00001 0.00000 2.09681 A16 2.08746 0.00001 0.00002 0.00005 0.00007 2.08753 A17 2.09754 0.00000 0.00003 0.00000 0.00003 2.09757 A18 2.09818 -0.00002 -0.00005 -0.00005 -0.00010 2.09809 A19 2.09698 -0.00001 -0.00001 -0.00003 -0.00005 2.09693 A20 2.09757 0.00000 0.00000 -0.00003 -0.00003 2.09754 A21 2.08863 0.00001 0.00001 0.00006 0.00008 2.08871 A22 2.10742 0.00001 0.00000 0.00002 0.00002 2.10744 A23 2.08758 -0.00002 -0.00013 0.00002 -0.00011 2.08748 A24 2.08816 0.00001 0.00013 -0.00004 0.00009 2.08825 A25 2.18625 -0.00003 -0.00006 -0.00027 -0.00032 2.18593 A26 2.01330 -0.00001 -0.00013 0.00021 0.00007 2.01336 A27 2.08280 0.00003 0.00020 0.00010 0.00029 2.08309 A28 2.19135 -0.00002 -0.00004 -0.00002 -0.00006 2.19129 A29 2.07961 -0.00001 -0.00005 0.00002 -0.00003 2.07957 A30 2.01218 0.00003 0.00009 0.00001 0.00009 2.01227 A31 1.95832 0.00006 0.00003 0.00024 0.00028 1.95860 A32 1.87933 -0.00002 0.00022 -0.00017 0.00005 1.87938 A33 1.95720 -0.00005 -0.00035 -0.00017 -0.00052 1.95668 A34 1.84970 0.00000 -0.00017 0.00053 0.00036 1.85006 A35 1.95095 -0.00004 -0.00005 -0.00047 -0.00052 1.95042 A36 1.86075 0.00005 0.00036 0.00009 0.00044 1.86120 A37 2.07919 -0.00003 -0.00005 -0.00013 -0.00017 2.07902 A38 2.00076 0.00001 0.00004 0.00025 0.00029 2.00105 A39 1.88835 0.00003 0.00039 -0.00008 0.00031 1.88866 A40 1.78101 0.00000 -0.00018 0.00017 -0.00001 1.78099 A41 1.87506 -0.00001 -0.00022 -0.00009 -0.00032 1.87475 A42 1.81917 -0.00001 -0.00002 -0.00013 -0.00015 1.81902 A43 1.98902 0.00000 -0.00008 -0.00003 -0.00010 1.98892 A44 1.90497 0.00003 0.00025 0.00015 0.00040 1.90537 A45 1.89508 -0.00001 -0.00023 0.00034 0.00011 1.89519 A46 1.97443 -0.00004 -0.00021 -0.00046 -0.00067 1.97377 A47 1.77290 0.00003 0.00016 -0.00009 0.00008 1.77298 A48 1.92196 0.00000 0.00008 0.00011 0.00019 1.92216 A49 1.89087 0.00001 -0.00010 0.00015 0.00005 1.89092 A50 2.27650 -0.00007 -0.00006 -0.00020 -0.00025 2.27624 A51 2.11471 0.00006 0.00013 0.00007 0.00021 2.11492 A52 1.92867 -0.00007 -0.00008 -0.00002 -0.00010 1.92857 A53 1.88935 0.00003 0.00012 0.00002 0.00015 1.88950 A54 2.26467 -0.00005 -0.00008 -0.00010 -0.00017 2.26450 A55 2.12856 0.00002 -0.00006 0.00009 0.00003 2.12858 A56 2.12139 -0.00002 0.00002 -0.00008 -0.00005 2.12133 A57 2.09145 0.00000 -0.00005 0.00000 -0.00006 2.09140 A58 2.07001 0.00002 0.00002 0.00007 0.00009 2.07010 A59 2.10677 -0.00001 -0.00001 -0.00004 -0.00005 2.10672 A60 2.08559 -0.00001 -0.00009 0.00004 -0.00005 2.08554 A61 2.09076 0.00002 0.00010 0.00001 0.00010 2.09087 A62 2.09782 0.00000 0.00000 0.00000 0.00000 2.09782 A63 2.08954 0.00000 0.00000 -0.00004 -0.00004 2.08949 A64 2.09582 0.00000 0.00000 0.00004 0.00004 2.09586 A65 2.08696 0.00001 -0.00001 0.00003 0.00002 2.08698 A66 2.09794 0.00000 0.00001 0.00001 0.00001 2.09795 A67 2.09828 -0.00001 0.00000 -0.00004 -0.00004 2.09824 A68 2.09605 0.00000 0.00002 -0.00001 0.00002 2.09606 A69 2.09724 -0.00001 -0.00001 -0.00004 -0.00005 2.09719 A70 2.08989 0.00000 -0.00001 0.00004 0.00003 2.08992 A71 2.10876 -0.00002 -0.00003 -0.00005 -0.00009 2.10867 A72 2.08401 0.00000 -0.00002 0.00001 -0.00001 2.08400 A73 2.09042 0.00002 0.00005 0.00004 0.00010 2.09051 D1 -0.78387 -0.00001 -0.00027 -0.00030 -0.00057 -0.78444 D2 2.36896 0.00000 -0.00013 -0.00058 -0.00071 2.36824 D3 1.40368 -0.00001 -0.00036 -0.00071 -0.00107 1.40262 D4 -1.72668 -0.00001 -0.00022 -0.00099 -0.00121 -1.72788 D5 -2.83227 0.00002 -0.00032 -0.00014 -0.00046 -2.83273 D6 0.32055 0.00002 -0.00017 -0.00042 -0.00060 0.31996 D7 2.55936 0.00001 0.00041 0.00104 0.00145 2.56081 D8 -0.62680 0.00003 0.00071 0.00187 0.00258 -0.62422 D9 0.37045 -0.00001 0.00037 0.00120 0.00157 0.37202 D10 -2.81571 0.00002 0.00066 0.00203 0.00270 -2.81301 D11 -1.67735 0.00000 0.00048 0.00121 0.00169 -1.67566 D12 1.41968 0.00002 0.00078 0.00204 0.00282 1.42250 D13 -2.87852 0.00005 -0.00030 -0.00073 -0.00103 -2.87955 D14 -0.65256 0.00001 -0.00043 -0.00124 -0.00167 -0.65424 D15 1.44284 0.00003 -0.00032 -0.00082 -0.00114 1.44170 D16 -0.67387 -0.00001 -0.00043 -0.00130 -0.00174 -0.67561 D17 1.55209 -0.00005 -0.00056 -0.00182 -0.00238 1.54971 D18 -2.63570 -0.00004 -0.00045 -0.00139 -0.00185 -2.63755 D19 1.36667 -0.00001 -0.00046 -0.00148 -0.00194 1.36473 D20 -2.69056 -0.00004 -0.00059 -0.00200 -0.00258 -2.69314 D21 -0.59516 -0.00003 -0.00048 -0.00157 -0.00205 -0.59721 D22 -3.12971 -0.00001 -0.00013 -0.00027 -0.00040 -3.13011 D23 0.02113 0.00000 0.00015 -0.00029 -0.00014 0.02099 D24 0.00086 -0.00001 -0.00028 0.00001 -0.00026 0.00060 D25 -3.13148 0.00000 0.00001 -0.00001 0.00000 -3.13148 D26 3.12966 0.00001 0.00013 0.00027 0.00040 3.13006 D27 -0.00554 0.00001 0.00021 0.00037 0.00058 -0.00497 D28 -0.00093 0.00001 0.00027 0.00000 0.00026 -0.00067 D29 -3.13614 0.00001 0.00035 0.00009 0.00044 -3.13570 D30 -0.00074 0.00000 0.00010 -0.00001 0.00009 -0.00065 D31 -3.13834 0.00000 0.00013 -0.00010 0.00003 -3.13831 D32 3.13160 -0.00001 -0.00019 0.00001 -0.00018 3.13142 D33 -0.00601 -0.00001 -0.00016 -0.00007 -0.00023 -0.00625 D34 0.00065 0.00000 0.00009 0.00000 0.00009 0.00074 D35 -3.13957 0.00000 -0.00007 0.00003 -0.00005 -3.13962 D36 3.13824 0.00000 0.00006 0.00009 0.00015 3.13839 D37 -0.00198 0.00000 -0.00010 0.00011 0.00001 -0.00197 D38 -0.00072 0.00000 -0.00010 0.00001 -0.00009 -0.00081 D39 3.14099 -0.00001 -0.00021 -0.00002 -0.00022 3.14076 D40 3.13951 0.00000 0.00006 -0.00002 0.00005 3.13955 D41 -0.00197 0.00000 -0.00004 -0.00005 -0.00009 -0.00206 D42 0.00087 0.00000 -0.00008 -0.00001 -0.00009 0.00078 D43 3.13607 -0.00001 -0.00016 -0.00011 -0.00027 3.13581 D44 -3.14084 0.00000 0.00003 0.00002 0.00005 -3.14079 D45 -0.00563 0.00000 -0.00006 -0.00008 -0.00013 -0.00577 D46 -0.01796 0.00003 0.00000 0.00057 0.00057 -0.01739 D47 3.11204 0.00003 0.00020 0.00081 0.00101 3.11306 D48 -3.11335 0.00001 -0.00030 -0.00029 -0.00059 -3.11394 D49 0.01665 0.00001 -0.00010 -0.00005 -0.00015 0.01650 D50 -0.01362 -0.00003 -0.00026 -0.00209 -0.00236 -0.01598 D51 2.01519 -0.00001 -0.00032 -0.00141 -0.00173 2.01346 D52 -2.22635 0.00001 0.00005 -0.00151 -0.00145 -2.22781 D53 3.13916 -0.00003 -0.00046 -0.00232 -0.00278 3.13638 D54 -1.11521 -0.00001 -0.00051 -0.00164 -0.00216 -1.11736 D55 0.92643 0.00001 -0.00014 -0.00174 -0.00188 0.92455 D56 -0.34074 0.00002 0.00015 0.00190 0.00206 -0.33868 D57 1.77496 0.00001 -0.00011 0.00227 0.00216 1.77712 D58 -2.48694 0.00003 0.00016 0.00220 0.00235 -2.48459 D59 -2.38734 0.00001 -0.00002 0.00165 0.00163 -2.38571 D60 -0.27163 0.00000 -0.00028 0.00202 0.00173 -0.26990 D61 1.74965 0.00002 -0.00002 0.00195 0.00193 1.75157 D62 1.87535 -0.00003 -0.00032 0.00148 0.00116 1.87651 D63 -2.29213 -0.00004 -0.00059 0.00185 0.00126 -2.29087 D64 -0.27085 -0.00002 -0.00032 0.00178 0.00145 -0.26939 D65 0.73932 0.00002 0.00039 0.00101 0.00140 0.74073 D66 -2.43072 0.00001 0.00005 0.00058 0.00064 -2.43008 D67 -1.47737 0.00001 0.00066 0.00121 0.00187 -1.47551 D68 1.63577 0.00000 0.00033 0.00078 0.00110 1.63687 D69 2.79207 0.00001 0.00068 0.00077 0.00145 2.79352 D70 -0.37797 -0.00001 0.00034 0.00034 0.00068 -0.37729 D71 0.70040 -0.00001 0.00019 -0.00031 -0.00012 0.70029 D72 -1.48925 -0.00001 0.00008 -0.00010 -0.00002 -1.48927 D73 2.73460 0.00000 -0.00001 0.00002 0.00001 2.73462 D74 -1.52245 -0.00001 0.00033 -0.00071 -0.00038 -1.52283 D75 2.57108 -0.00001 0.00022 -0.00050 -0.00028 2.57080 D76 0.51175 0.00000 0.00012 -0.00037 -0.00025 0.51150 D77 2.85314 0.00001 0.00050 -0.00060 -0.00010 2.85304 D78 0.66349 0.00001 0.00038 -0.00039 -0.00001 0.66348 D79 -1.39584 0.00001 0.00029 -0.00026 0.00002 -1.39582 D80 -2.71231 0.00004 0.00005 0.00012 0.00017 -2.71214 D81 0.46677 0.00002 0.00037 -0.00034 0.00002 0.46678 D82 -0.43995 0.00001 -0.00013 0.00026 0.00013 -0.43982 D83 2.73913 0.00000 0.00019 -0.00021 -0.00002 2.73911 D84 1.51002 0.00000 -0.00044 0.00018 -0.00027 1.50975 D85 -1.59410 -0.00002 -0.00013 -0.00029 -0.00042 -1.59451 D86 1.65828 0.00001 -0.00017 0.00043 0.00027 1.65854 D87 -1.43222 0.00000 0.00005 0.00021 0.00026 -1.43196 D88 -0.44335 0.00000 -0.00007 0.00036 0.00029 -0.44306 D89 2.74934 -0.00001 0.00015 0.00014 0.00029 2.74963 D90 -2.54011 0.00004 0.00005 0.00089 0.00093 -2.53918 D91 0.65257 0.00003 0.00026 0.00066 0.00093 0.65350 D92 0.18080 0.00000 -0.00006 -0.00016 -0.00022 0.18058 D93 -3.00624 0.00001 -0.00026 0.00003 -0.00023 -3.00647 D94 0.17193 -0.00001 0.00014 -0.00007 0.00007 0.17200 D95 -3.00363 0.00000 -0.00015 0.00035 0.00020 -3.00343 D96 3.10861 -0.00001 -0.00023 -0.00021 -0.00044 3.10817 D97 -0.04546 0.00000 -0.00031 0.00030 -0.00001 -0.04547 D98 -0.00487 0.00001 0.00011 0.00022 0.00032 -0.00455 D99 3.12425 0.00001 0.00002 0.00072 0.00075 3.12500 D100 -3.10957 0.00001 0.00024 0.00019 0.00042 -3.10914 D101 0.03153 0.00001 0.00021 0.00031 0.00053 0.03206 D102 0.00441 -0.00001 -0.00009 -0.00023 -0.00032 0.00409 D103 -3.13768 0.00000 -0.00011 -0.00010 -0.00022 -3.13790 D104 0.00239 0.00000 -0.00006 -0.00012 -0.00018 0.00221 D105 3.13925 0.00000 -0.00001 0.00013 0.00013 3.13937 D106 -3.12670 -0.00001 0.00003 -0.00063 -0.00060 -3.12730 D107 0.01016 0.00000 0.00008 -0.00038 -0.00030 0.00986 D108 0.00066 0.00000 -0.00001 0.00003 0.00002 0.00068 D109 3.13777 0.00000 0.00002 0.00009 0.00011 3.13788 D110 -3.13618 -0.00001 -0.00006 -0.00022 -0.00028 -3.13646 D111 0.00093 0.00000 -0.00003 -0.00016 -0.00020 0.00073 D112 -0.00112 0.00000 0.00002 -0.00004 -0.00002 -0.00114 D113 3.13585 0.00000 0.00002 0.00002 0.00005 3.13589 D114 -3.13823 0.00000 -0.00001 -0.00010 -0.00011 -3.13834 D115 -0.00127 0.00000 0.00000 -0.00003 -0.00004 -0.00130 D116 -0.00146 0.00000 0.00003 0.00015 0.00018 -0.00128 D117 3.14064 0.00000 0.00005 0.00002 0.00007 3.14071 D118 -3.13844 0.00000 0.00003 0.00008 0.00011 -3.13834 D119 0.00365 0.00000 0.00005 -0.00005 0.00000 0.00365 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.007923 0.001800 NO RMS Displacement 0.002435 0.001200 NO Predicted change in Energy=-7.387668D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.015941 0.040181 0.094531 2 6 0 -0.113398 0.031759 1.615313 3 6 0 1.039351 0.123535 2.407508 4 6 0 0.951642 0.102143 3.799248 5 6 0 -0.293541 -0.010867 4.420898 6 6 0 -1.447167 -0.102968 3.641645 7 6 0 -1.355969 -0.081191 2.249293 8 1 0 -2.259549 -0.158927 1.649932 9 1 0 -2.420832 -0.192004 4.115615 10 1 0 -0.363470 -0.025810 5.505133 11 1 0 1.855616 0.177443 4.397911 12 1 0 2.011916 0.221370 1.930167 13 6 0 0.925291 1.104416 -0.424453 14 6 0 1.684388 0.995031 -1.516759 15 6 0 1.757148 -0.212705 -2.416434 16 6 0 0.849828 -1.366446 -1.922474 17 6 0 0.378558 -1.374312 -0.455049 18 1 0 1.099229 -1.834246 0.223501 19 6 0 -0.876941 -2.227926 -0.542102 20 8 0 -1.380343 -2.139768 -1.846250 21 6 0 -0.464899 -1.509746 -2.679420 22 8 0 -0.738690 -1.201344 -3.803844 23 8 0 -1.447346 -2.855873 0.300372 24 1 0 1.371612 -2.316139 -2.105442 25 1 0 1.365791 0.080279 -3.400807 26 6 0 3.196287 -0.679001 -2.638547 27 6 0 4.120045 -0.732192 -1.586684 28 6 0 5.418083 -1.198232 -1.800994 29 6 0 5.812955 -1.616172 -3.073012 30 6 0 4.901635 -1.564183 -4.129068 31 6 0 3.604361 -1.098257 -3.911563 32 1 0 2.898544 -1.059160 -4.738547 33 1 0 5.200525 -1.882198 -5.124369 34 1 0 6.824515 -1.975773 -3.240739 35 1 0 6.122385 -1.230699 -0.973780 36 1 0 3.823455 -0.395814 -0.596447 37 1 0 2.307991 1.835614 -1.815368 38 1 0 0.931505 2.035704 0.138341 39 1 0 -1.019535 0.281467 -0.289343 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523925 0.000000 3 C 2.543709 1.401723 0.000000 4 C 3.829490 2.430810 1.394665 0.000000 5 C 4.335565 2.811685 2.418348 1.396317 0.000000 6 C 3.827652 2.429632 2.785169 2.412715 1.395196 7 C 2.540356 1.399525 2.409253 2.785864 2.418588 8 H 2.737279 2.154884 3.396535 3.872915 3.400789 9 H 4.691112 3.409667 3.871700 3.400028 2.156704 10 H 5.422154 3.898275 3.403747 2.157761 1.086590 11 H 4.694747 3.411904 2.151952 1.086847 2.157514 12 H 2.741276 2.156860 1.087800 2.152176 3.401883 13 C 1.512567 2.527868 2.999191 4.341072 5.119262 14 C 2.529647 3.737621 4.071296 5.440046 6.338755 15 C 3.084273 4.451257 4.888630 6.275562 7.141091 16 C 2.607003 3.924121 4.583090 5.908065 6.586597 17 C 1.567947 2.550579 3.297639 4.539536 5.107402 18 H 2.184884 2.624801 2.933664 4.069073 4.783583 19 C 2.508173 3.216149 4.231045 5.255498 5.466907 20 O 3.221863 4.278212 5.391838 6.506610 6.707496 21 C 3.209150 4.576519 5.550425 6.824802 7.258824 22 O 4.154645 5.592745 6.595273 7.897045 8.322366 23 O 3.237039 3.441933 4.415943 5.171764 5.138488 24 H 3.509619 4.643479 5.140926 6.394516 7.118998 25 H 3.758747 5.229897 5.817642 7.211990 7.996297 26 C 4.278475 5.436408 5.546090 6.862495 7.903232 27 C 4.530942 5.362691 5.116300 6.304218 7.489400 28 C 5.886876 6.616746 6.215453 7.280302 8.529035 29 C 6.837606 7.734192 7.473284 8.591445 9.799234 30 C 6.677973 7.790732 7.777689 9.013173 10.124454 31 C 5.518280 6.756111 6.928399 8.242238 9.263151 32 H 5.749906 7.115718 7.478066 8.833629 9.756217 33 H 7.625219 8.793425 8.835581 10.080752 11.171336 34 H 7.872734 8.703222 8.353318 9.400521 10.640877 35 H 6.358889 6.868929 6.253342 7.162042 8.470811 36 H 3.925367 4.535804 4.128524 5.274222 6.501661 37 H 3.503134 4.570185 4.730047 6.030632 7.004890 38 H 2.209453 2.699827 2.969367 4.140206 4.901988 39 H 1.101263 2.123948 3.396611 4.542497 4.774820 6 7 8 9 10 6 C 0.000000 7 C 1.395505 0.000000 8 H 2.151747 1.087076 0.000000 9 H 1.086553 2.151597 2.471173 0.000000 10 H 2.157067 3.404205 4.298303 2.488196 0.000000 11 H 3.399845 3.872690 4.959750 4.301649 2.488292 12 H 3.872933 3.396474 4.297508 4.959467 4.299295 13 C 4.859989 3.709276 4.005286 5.787008 6.172383 14 C 6.133626 4.958344 5.187889 7.070044 7.385310 15 C 6.854195 5.610508 5.715950 7.753941 8.202632 16 C 6.150771 4.890917 4.887578 6.966710 7.644524 17 C 4.661812 3.463266 3.587160 5.488661 6.155715 18 H 4.600562 3.633873 4.015320 5.498758 5.771098 19 C 4.726980 3.553847 3.316229 5.312523 6.456161 20 O 5.854059 4.583864 4.113396 6.357691 7.716585 21 C 6.549790 5.208358 4.877374 7.192678 8.318610 22 O 7.559344 6.186780 5.757024 8.158811 9.390406 23 O 4.329271 3.391976 3.123220 4.753940 6.022755 24 H 6.772935 5.603428 5.651701 7.589211 8.134923 25 H 7.585673 6.273570 6.221758 8.420763 9.072892 26 C 7.831621 6.706072 6.959000 8.798176 8.911681 27 C 7.663237 6.717534 7.176597 8.694314 8.419903 28 C 8.829133 7.971223 8.481456 9.872555 9.390443 29 C 10.004288 9.059612 9.465468 11.022697 10.689343 30 C 10.140336 9.057613 9.308821 11.111984 11.086286 31 C 9.141088 7.974675 8.136216 10.077690 10.274628 32 H 9.488263 8.239370 8.260086 10.365515 10.800071 33 H 11.144526 10.030061 10.223185 12.096244 12.140450 34 H 10.922240 10.032458 10.475677 11.948816 11.487374 35 H 8.937116 8.224071 8.848128 9.998369 9.246317 36 H 6.769538 5.918079 6.488858 7.825355 7.409219 37 H 6.902050 5.798294 6.070331 7.851723 8.011949 38 H 4.743958 3.764293 4.157420 5.658582 5.893153 39 H 3.972824 2.586385 2.343581 4.646662 5.839589 11 12 13 14 15 11 H 0.000000 12 H 2.473079 0.000000 13 C 4.997998 2.739482 0.000000 14 C 5.973365 3.547834 1.334663 0.000000 15 C 6.826215 4.375644 2.528790 1.507758 0.000000 16 C 6.583501 4.326021 2.890488 2.537257 1.548659 17 C 5.304796 3.302017 2.538493 2.906236 2.663995 18 H 4.695180 2.823343 3.014272 3.372792 3.167256 19 C 6.136481 4.522904 3.790302 4.230581 3.809549 20 O 7.404758 5.598546 4.226367 4.396374 3.725926 21 C 7.636755 5.511776 3.721740 3.499304 2.586305 22 O 8.712076 6.516811 4.416519 3.990756 3.021841 23 O 6.074569 4.908376 4.673186 5.285753 4.963482 24 H 6.981820 4.809894 3.837332 3.377606 2.160969 25 H 7.814690 5.371840 3.178298 2.118469 1.099086 26 C 7.214059 4.804847 3.638710 2.519252 1.529015 27 C 6.463007 4.209719 3.863984 2.986740 2.557662 28 C 7.280802 5.247743 5.232804 4.339547 3.840895 29 C 8.642469 6.546469 6.189162 5.126926 4.341703 30 C 9.220676 6.946438 6.054494 4.870771 3.827193 31 C 8.586785 6.197024 4.918244 3.715271 2.536102 32 H 9.278564 6.848183 5.214038 4.009213 2.722404 33 H 10.300696 8.022387 7.020448 5.801423 4.687959 34 H 9.363508 7.397758 7.226332 6.182126 5.428268 35 H 7.003088 5.238069 5.724011 4.994448 4.708806 36 H 5.398577 3.169601 3.267970 2.712385 2.759620 37 H 6.446628 4.089312 2.093120 1.088405 2.204612 38 H 4.738254 2.769428 1.088151 2.095039 3.501985 39 H 5.499788 3.757597 2.116093 3.054002 3.532519 16 17 18 19 20 16 C 0.000000 17 C 1.541264 0.000000 18 H 2.210486 1.091483 0.000000 19 C 2.372616 1.520695 2.155546 0.000000 20 O 2.361672 2.369619 3.244301 1.400710 0.000000 21 C 1.523814 2.382770 3.313419 2.292093 1.388934 22 O 2.467833 3.534486 4.471915 3.422272 2.263743 23 O 3.526535 2.469739 2.744936 1.195592 2.263909 24 H 1.098932 2.144059 2.393823 2.740038 2.769755 25 H 2.131830 3.430445 4.107563 4.304632 3.858303 26 C 2.547786 3.631903 3.731429 4.835850 4.868995 27 C 3.348038 3.961268 3.690071 5.319610 5.683565 28 C 4.572965 5.219136 4.812026 6.501724 6.863463 29 C 5.100856 6.036961 5.756193 7.178751 7.315916 30 C 4.617932 5.830325 5.785851 6.833654 6.708636 31 C 3.408204 4.735979 4.890411 5.719396 5.495228 32 H 3.495987 4.979760 5.334811 5.764587 5.276549 33 H 5.426480 6.731408 6.739631 7.619205 7.356644 34 H 6.148657 7.047850 6.693272 8.164475 8.324132 35 H 5.358946 5.768990 5.199023 7.083175 7.607794 36 H 3.397489 3.583960 3.187916 5.045128 5.628756 37 H 3.520071 3.984570 4.368748 5.317646 5.422952 38 H 3.978474 3.505149 3.874519 4.681028 5.168927 39 H 2.979472 2.173414 3.037831 2.526119 2.901124 21 22 23 24 25 21 C 0.000000 22 O 1.197665 0.000000 23 O 3.414150 4.481546 0.000000 24 H 2.086263 2.929286 3.745101 0.000000 25 H 2.529823 2.496765 5.498496 2.724119 0.000000 26 C 3.754476 4.137004 5.910952 2.508757 2.123267 27 C 4.777068 5.361270 6.250348 3.214325 3.396627 28 C 5.956354 6.474355 7.368693 4.209077 4.540382 29 C 6.291080 6.605320 8.101145 4.599094 4.771023 30 C 5.559148 5.661333 7.848437 4.137821 3.966965 31 C 4.271578 4.345610 6.808036 3.119371 2.580895 32 H 3.969355 3.758106 6.892434 3.293138 2.331781 33 H 6.181708 6.122223 8.635395 4.895181 4.639738 34 H 7.325832 7.623575 9.040892 5.580224 5.835293 35 H 6.810241 7.421891 7.846367 5.002867 5.498573 36 H 4.895876 5.634664 5.885365 3.460671 3.759150 37 H 4.430230 4.739136 6.370946 4.265911 2.546087 38 H 4.739192 5.367388 5.441756 4.915973 4.066677 39 H 3.037851 3.824829 3.220821 3.970309 3.925744 26 27 28 29 30 26 C 0.000000 27 C 1.400919 0.000000 28 C 2.430530 1.395716 0.000000 29 C 2.813183 2.420027 1.395932 0.000000 30 C 2.431750 2.786899 2.412585 1.395873 0.000000 31 C 1.401024 2.409355 2.784615 2.418530 1.395461 32 H 2.154801 3.396058 3.872549 3.402654 2.153807 33 H 3.412325 3.873649 3.399994 2.157291 1.086781 34 H 3.899781 3.405370 2.157657 1.086600 2.157777 35 H 3.411432 2.152562 1.086912 2.156643 3.399600 36 H 2.154926 1.087053 2.153520 3.403051 3.873882 37 H 2.791054 3.151106 4.344779 5.077526 4.861976 38 H 4.495549 4.561113 5.860780 6.890394 6.850685 39 H 4.920815 5.396841 6.776248 7.617924 7.294530 31 32 33 34 35 31 C 0.000000 32 H 1.087938 0.000000 33 H 2.152486 2.474947 0.000000 34 H 3.404324 4.300796 2.488807 0.000000 35 H 3.871505 4.959439 4.301356 2.487414 0.000000 36 H 3.395794 4.295634 4.960618 4.300571 2.474771 37 H 3.831737 4.156133 5.756593 6.079255 4.965898 38 H 5.776469 6.101759 7.827553 7.889087 6.233091 39 H 6.033617 6.078161 8.169949 8.679573 7.332266 36 37 38 39 36 H 0.000000 37 H 2.960012 0.000000 38 H 3.849099 2.398276 0.000000 39 H 4.899753 3.977003 2.658349 0.000000 Stoichiometry C20H16O3 Framework group C1[X(C20H16O3)] Deg. of freedom 111 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 -1.361296 0.238610 0.776765 2 6 0 -2.607426 -0.544697 0.381875 3 6 0 -2.526494 -1.908075 0.066477 4 6 0 -3.664476 -2.622039 -0.308148 5 6 0 -4.903569 -1.981544 -0.372294 6 6 0 -4.995107 -0.624721 -0.060488 7 6 0 -3.854543 0.086788 0.314081 8 1 0 -3.934206 1.144945 0.550075 9 1 0 -5.954472 -0.116829 -0.108067 10 1 0 -5.791287 -2.537031 -0.662242 11 1 0 -3.583759 -3.679389 -0.546334 12 1 0 -1.566140 -2.415794 0.123489 13 6 0 -0.493709 -0.505050 1.767785 14 6 0 0.838036 -0.439398 1.826697 15 6 0 1.717532 0.368309 0.906136 16 6 0 0.900164 1.126282 -0.168913 17 6 0 -0.534411 0.660978 -0.486692 18 1 0 -0.570147 -0.143288 -1.223723 19 6 0 -1.145431 1.927965 -1.064543 20 8 0 -0.446894 3.028107 -0.551006 21 6 0 0.697692 2.609608 0.115266 22 8 0 1.373081 3.366492 0.751960 23 8 0 -2.085181 2.074791 -1.788942 24 1 0 1.468231 1.106647 -1.109426 25 1 0 2.212945 1.141007 1.510696 26 6 0 2.827648 -0.477727 0.281834 27 6 0 2.580876 -1.769142 -0.201825 28 6 0 3.598044 -2.510973 -0.804386 29 6 0 4.879776 -1.972450 -0.930013 30 6 0 5.137607 -0.687890 -0.448462 31 6 0 4.118428 0.051577 0.153016 32 1 0 4.325325 1.051945 0.527272 33 1 0 6.133318 -0.261396 -0.536524 34 1 0 5.672620 -2.551205 -1.395995 35 1 0 3.389308 -3.512249 -1.172153 36 1 0 1.588520 -2.199931 -0.095366 37 1 0 1.362674 -0.997475 2.599956 38 1 0 -1.031327 -1.101757 2.501937 39 1 0 -1.705696 1.158196 1.275293 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4251380 0.1757184 0.1401519 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1814.8774147596 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 4.40D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/246454/Gau-26976.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000217 0.000039 0.000089 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) = -997.438257007 A.U. after 8 cycles NFock= 8 Conv=0.48D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 -0.000031905 -0.000037554 0.000025608 2 6 -0.000057642 0.000011288 -0.000033277 3 6 0.000033732 -0.000009111 0.000050206 4 6 0.000014150 0.000002648 -0.000032613 5 6 -0.000030089 -0.000005384 -0.000009681 6 6 0.000014306 0.000002775 0.000027911 7 6 0.000029696 0.000004526 -0.000018648 8 1 -0.000006887 -0.000006542 -0.000010879 9 1 -0.000010355 0.000001512 0.000005268 10 1 -0.000002193 -0.000000987 0.000012221 11 1 0.000007313 -0.000007826 0.000010390 12 1 0.000004799 -0.000001075 -0.000004805 13 6 0.000028449 0.000031154 -0.000014368 14 6 0.000022441 0.000002354 0.000017918 15 6 -0.000025731 -0.000018865 -0.000000689 16 6 -0.000003866 0.000001097 -0.000018698 17 6 -0.000041702 0.000039702 -0.000002507 18 1 0.000015205 -0.000012401 -0.000003243 19 6 0.000003021 -0.000001241 -0.000005791 20 8 -0.000089682 -0.000041995 0.000035167 21 6 0.000099699 0.000055675 -0.000056779 22 8 0.000004791 -0.000003428 0.000024503 23 8 0.000005686 0.000013256 0.000014892 24 1 -0.000002208 -0.000011302 0.000001598 25 1 -0.000019776 0.000003168 0.000004055 26 6 0.000003159 0.000020527 0.000000729 27 6 -0.000027013 -0.000007486 -0.000002557 28 6 0.000017429 -0.000013535 -0.000017003 29 6 -0.000001711 0.000001097 0.000024226 30 6 -0.000020869 0.000005648 -0.000001000 31 6 0.000025085 -0.000000331 -0.000022547 32 1 -0.000004535 0.000001861 0.000000484 33 1 0.000007367 -0.000005189 -0.000009150 34 1 0.000009479 -0.000008909 -0.000002655 35 1 0.000007107 -0.000006837 0.000010552 36 1 -0.000000225 0.000009140 0.000006516 37 1 0.000015813 0.000002724 0.000001016 38 1 0.000003169 0.000001372 0.000008881 39 1 0.000004493 -0.000011528 -0.000015250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099699 RMS 0.000022497 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 0.000096807 RMS 0.000011305 Search for a local minimum. Step number 10 out of a maximum of 234 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 3 4 5 6 7 8 9 10 DE= -1.57D-06 DEPred=-7.39D-07 R= 2.12D+00 TightC=F SS= 1.41D+00 RLast= 1.20D-02 DXNew= 1.4270D+00 3.5871D-02 Trust test= 2.12D+00 RLast= 1.20D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00110 0.00358 0.00470 0.00599 0.01151 Eigenvalues --- 0.01269 0.01371 0.01771 0.01875 0.01884 Eigenvalues --- 0.02093 0.02792 0.02810 0.02820 0.02831 Eigenvalues --- 0.02833 0.02846 0.02847 0.02850 0.02858 Eigenvalues --- 0.02859 0.02860 0.02863 0.02865 0.02866 Eigenvalues --- 0.02868 0.02874 0.03247 0.03505 0.03933 Eigenvalues --- 0.04083 0.04445 0.05121 0.05470 0.05631 Eigenvalues --- 0.05844 0.06172 0.06398 0.06538 0.07580 Eigenvalues --- 0.09430 0.14219 0.15824 0.15891 0.15975 Eigenvalues --- 0.15996 0.15998 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16017 0.16022 0.16202 Eigenvalues --- 0.17163 0.18473 0.21128 0.21988 0.21989 Eigenvalues --- 0.22000 0.22014 0.23073 0.23478 0.23614 Eigenvalues --- 0.23972 0.24678 0.25036 0.25202 0.25817 Eigenvalues --- 0.27121 0.27657 0.29351 0.30118 0.30547 Eigenvalues --- 0.30628 0.30872 0.31587 0.31811 0.31956 Eigenvalues --- 0.32130 0.32223 0.33225 0.33228 0.33235 Eigenvalues --- 0.33249 0.33260 0.33264 0.33278 0.33292 Eigenvalues --- 0.33306 0.33332 0.33494 0.34307 0.42260 Eigenvalues --- 0.48378 0.50395 0.50416 0.50556 0.50670 Eigenvalues --- 0.54753 0.55200 0.55999 0.56478 0.56642 Eigenvalues --- 0.56729 0.56771 0.56826 0.62455 0.98859 Eigenvalues --- 0.99325 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-6.59862860D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.22054 -0.05388 -0.30169 0.12836 0.00667 Iteration 1 RMS(Cart)= 0.00423262 RMS(Int)= 0.00000194 Iteration 2 RMS(Cart)= 0.00000484 RMS(Int)= 0.00000056 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000056 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87980 0.00000 0.00000 -0.00003 -0.00003 2.87977 R2 2.85834 0.00004 0.00009 0.00010 0.00020 2.85854 R3 2.96299 -0.00002 -0.00021 -0.00002 -0.00024 2.96275 R4 2.08109 0.00000 0.00001 -0.00001 0.00000 2.08109 R5 2.64887 0.00005 0.00013 0.00003 0.00016 2.64903 R6 2.64472 -0.00002 0.00005 -0.00007 -0.00002 2.64470 R7 2.63554 -0.00001 0.00009 -0.00009 0.00000 2.63554 R8 2.05564 0.00001 0.00005 -0.00002 0.00003 2.05567 R9 2.63866 0.00002 0.00011 -0.00002 0.00009 2.63874 R10 2.05384 0.00001 0.00005 -0.00001 0.00004 2.05388 R11 2.63654 -0.00001 0.00009 -0.00008 0.00001 2.63655 R12 2.05336 0.00001 0.00005 -0.00001 0.00005 2.05340 R13 2.63712 0.00003 0.00012 -0.00002 0.00010 2.63722 R14 2.05329 0.00001 0.00006 -0.00002 0.00004 2.05333 R15 2.05428 0.00001 0.00007 -0.00002 0.00005 2.05432 R16 2.52215 0.00000 -0.00003 0.00001 -0.00001 2.52214 R17 2.05631 0.00000 0.00004 -0.00003 0.00000 2.05631 R18 2.84925 0.00001 0.00002 0.00004 0.00006 2.84931 R19 2.05679 0.00001 0.00006 -0.00002 0.00004 2.05683 R20 2.92654 0.00000 0.00000 0.00011 0.00012 2.92666 R21 2.07697 0.00000 0.00005 -0.00001 0.00004 2.07701 R22 2.88942 0.00001 0.00006 -0.00005 0.00001 2.88943 R23 2.91257 0.00001 0.00004 0.00005 0.00009 2.91266 R24 2.87959 -0.00003 -0.00003 -0.00011 -0.00014 2.87945 R25 2.07668 0.00001 0.00007 -0.00004 0.00003 2.07671 R26 2.06260 0.00001 0.00011 -0.00003 0.00007 2.06268 R27 2.87370 0.00000 0.00007 -0.00004 0.00003 2.87373 R28 2.64696 0.00001 0.00004 0.00002 0.00006 2.64702 R29 2.25934 0.00000 -0.00004 0.00002 -0.00001 2.25933 R30 2.62470 0.00010 0.00000 0.00017 0.00017 2.62488 R31 2.26326 -0.00003 0.00001 -0.00001 -0.00001 2.26325 R32 2.64735 0.00000 0.00003 -0.00007 -0.00003 2.64732 R33 2.64755 0.00002 0.00017 -0.00001 0.00016 2.64771 R34 2.63752 0.00002 0.00017 -0.00003 0.00014 2.63766 R35 2.05423 0.00001 0.00004 0.00001 0.00005 2.05428 R36 2.63793 -0.00001 0.00005 -0.00007 -0.00002 2.63791 R37 2.05397 0.00001 0.00006 -0.00001 0.00005 2.05401 R38 2.63782 0.00002 0.00014 -0.00002 0.00012 2.63794 R39 2.05338 0.00001 0.00006 -0.00001 0.00004 2.05342 R40 2.63704 0.00000 0.00007 -0.00007 0.00000 2.63704 R41 2.05372 0.00001 0.00006 -0.00002 0.00005 2.05376 R42 2.05590 0.00000 0.00004 -0.00002 0.00002 2.05592 A1 1.96719 -0.00001 -0.00013 0.00000 -0.00014 1.96705 A2 1.94002 0.00000 0.00015 0.00003 0.00018 1.94020 A3 1.86585 0.00000 0.00017 0.00010 0.00028 1.86612 A4 1.93682 0.00000 -0.00019 -0.00017 -0.00036 1.93645 A5 1.86850 0.00001 0.00013 0.00004 0.00017 1.86867 A6 1.88049 -0.00001 -0.00011 0.00001 -0.00010 1.88039 A7 2.10719 0.00001 -0.00007 -0.00004 -0.00011 2.10708 A8 2.10515 0.00000 0.00005 0.00007 0.00012 2.10527 A9 2.07079 -0.00001 0.00002 -0.00003 -0.00001 2.07078 A10 2.10743 0.00000 -0.00001 0.00001 0.00000 2.10744 A11 2.08651 0.00000 -0.00002 -0.00002 -0.00004 2.08647 A12 2.08921 0.00000 0.00003 0.00001 0.00003 2.08924 A13 2.09624 0.00000 -0.00002 0.00000 -0.00002 2.09622 A14 2.09013 0.00000 0.00001 0.00003 0.00004 2.09017 A15 2.09681 0.00000 0.00001 -0.00003 -0.00002 2.09679 A16 2.08753 0.00000 0.00002 0.00000 0.00002 2.08755 A17 2.09757 0.00000 0.00002 -0.00002 0.00001 2.09757 A18 2.09809 0.00000 -0.00004 0.00001 -0.00003 2.09806 A19 2.09693 0.00000 -0.00002 0.00000 -0.00001 2.09692 A20 2.09754 0.00000 -0.00001 0.00000 -0.00001 2.09753 A21 2.08871 0.00000 0.00003 0.00000 0.00003 2.08874 A22 2.10744 0.00000 0.00000 0.00001 0.00002 2.10746 A23 2.08748 -0.00001 -0.00007 0.00002 -0.00005 2.08743 A24 2.08825 0.00000 0.00006 -0.00003 0.00003 2.08828 A25 2.18593 -0.00001 -0.00020 -0.00010 -0.00030 2.18563 A26 2.01336 0.00000 0.00007 0.00007 0.00014 2.01351 A27 2.08309 0.00001 0.00013 0.00003 0.00016 2.08325 A28 2.19129 -0.00001 -0.00001 0.00000 -0.00002 2.19128 A29 2.07957 0.00001 -0.00004 0.00007 0.00003 2.07960 A30 2.01227 0.00000 0.00005 -0.00008 -0.00002 2.01225 A31 1.95860 0.00001 0.00012 0.00006 0.00018 1.95878 A32 1.87938 0.00000 -0.00004 -0.00007 -0.00010 1.87928 A33 1.95668 -0.00002 -0.00002 -0.00011 -0.00013 1.95655 A34 1.85006 -0.00001 -0.00005 0.00010 0.00005 1.85011 A35 1.95042 0.00002 -0.00019 0.00010 -0.00009 1.95033 A36 1.86120 0.00001 0.00018 -0.00008 0.00010 1.86130 A37 2.07902 0.00000 -0.00007 0.00007 0.00000 2.07901 A38 2.00105 -0.00001 0.00009 -0.00011 -0.00002 2.00103 A39 1.88866 0.00001 0.00015 -0.00001 0.00014 1.88880 A40 1.78099 0.00000 0.00000 0.00005 0.00005 1.78104 A41 1.87475 0.00000 -0.00015 0.00004 -0.00011 1.87463 A42 1.81902 0.00000 -0.00004 -0.00004 -0.00008 1.81894 A43 1.98892 0.00000 -0.00003 0.00002 -0.00001 1.98891 A44 1.90537 0.00000 0.00010 -0.00007 0.00003 1.90540 A45 1.89519 -0.00001 -0.00001 0.00017 0.00016 1.89535 A46 1.97377 -0.00001 -0.00020 -0.00006 -0.00026 1.97351 A47 1.77298 0.00001 0.00007 0.00008 0.00015 1.77313 A48 1.92216 0.00000 0.00006 -0.00013 -0.00007 1.92209 A49 1.89092 0.00001 0.00003 0.00003 0.00006 1.89098 A50 2.27624 -0.00003 -0.00011 -0.00004 -0.00015 2.27609 A51 2.11492 0.00002 0.00007 0.00001 0.00008 2.11500 A52 1.92857 -0.00003 -0.00004 -0.00002 -0.00007 1.92850 A53 1.88950 0.00001 0.00012 0.00004 0.00016 1.88966 A54 2.26450 0.00000 -0.00014 0.00001 -0.00013 2.26437 A55 2.12858 -0.00001 0.00002 -0.00004 -0.00003 2.12856 A56 2.12133 -0.00002 0.00009 -0.00016 -0.00007 2.12126 A57 2.09140 0.00003 -0.00012 0.00014 0.00003 2.09142 A58 2.07010 0.00000 0.00002 0.00002 0.00004 2.07013 A59 2.10672 0.00000 -0.00001 0.00000 -0.00001 2.10671 A60 2.08554 0.00000 -0.00005 0.00003 -0.00002 2.08551 A61 2.09087 0.00000 0.00006 -0.00003 0.00004 2.09090 A62 2.09782 0.00000 0.00001 -0.00002 -0.00001 2.09781 A63 2.08949 0.00000 -0.00001 -0.00001 -0.00002 2.08947 A64 2.09586 0.00000 0.00000 0.00002 0.00003 2.09589 A65 2.08698 0.00000 0.00000 0.00002 0.00001 2.08700 A66 2.09795 0.00000 0.00001 0.00000 0.00002 2.09797 A67 2.09824 0.00000 -0.00001 -0.00002 -0.00003 2.09821 A68 2.09606 0.00000 0.00001 0.00000 0.00002 2.09608 A69 2.09719 -0.00001 -0.00002 -0.00003 -0.00005 2.09714 A70 2.08992 0.00000 0.00001 0.00002 0.00004 2.08996 A71 2.10867 0.00000 -0.00002 -0.00003 -0.00005 2.10863 A72 2.08400 0.00000 -0.00003 -0.00001 -0.00004 2.08395 A73 2.09051 0.00001 0.00005 0.00004 0.00009 2.09060 D1 -0.78444 0.00000 0.00002 -0.00014 -0.00012 -0.78456 D2 2.36824 0.00000 0.00005 -0.00011 -0.00006 2.36819 D3 1.40262 0.00000 -0.00022 -0.00034 -0.00056 1.40206 D4 -1.72788 0.00000 -0.00019 -0.00031 -0.00050 -1.72838 D5 -2.83273 -0.00001 -0.00017 -0.00025 -0.00042 -2.83315 D6 0.31996 0.00000 -0.00014 -0.00022 -0.00036 0.31960 D7 2.56081 0.00000 0.00116 0.00084 0.00200 2.56282 D8 -0.62422 0.00000 0.00136 0.00082 0.00218 -0.62204 D9 0.37202 0.00000 0.00122 0.00093 0.00215 0.37417 D10 -2.81301 0.00000 0.00142 0.00091 0.00232 -2.81069 D11 -1.67566 0.00001 0.00138 0.00099 0.00237 -1.67329 D12 1.42250 0.00001 0.00158 0.00097 0.00255 1.42504 D13 -2.87955 0.00000 -0.00101 -0.00063 -0.00164 -2.88120 D14 -0.65424 0.00000 -0.00121 -0.00075 -0.00196 -0.65620 D15 1.44170 -0.00001 -0.00108 -0.00084 -0.00192 1.43977 D16 -0.67561 0.00000 -0.00122 -0.00074 -0.00196 -0.67757 D17 1.54971 -0.00001 -0.00142 -0.00086 -0.00228 1.54743 D18 -2.63755 -0.00001 -0.00129 -0.00095 -0.00224 -2.63979 D19 1.36473 0.00000 -0.00124 -0.00078 -0.00202 1.36271 D20 -2.69314 0.00000 -0.00144 -0.00089 -0.00234 -2.69548 D21 -0.59721 -0.00001 -0.00131 -0.00099 -0.00230 -0.59951 D22 -3.13011 0.00000 -0.00016 0.00003 -0.00013 -3.13024 D23 0.02099 0.00000 -0.00002 -0.00005 -0.00007 0.02092 D24 0.00060 0.00000 -0.00019 0.00000 -0.00019 0.00041 D25 -3.13148 0.00000 -0.00005 -0.00008 -0.00013 -3.13160 D26 3.13006 0.00000 0.00015 0.00002 0.00017 3.13023 D27 -0.00497 0.00000 0.00019 0.00005 0.00024 -0.00473 D28 -0.00067 0.00000 0.00018 0.00005 0.00023 -0.00044 D29 -3.13570 0.00001 0.00021 0.00008 0.00030 -3.13540 D30 -0.00065 0.00000 0.00007 -0.00004 0.00003 -0.00062 D31 -3.13831 0.00000 0.00007 -0.00009 -0.00002 -3.13834 D32 3.13142 0.00000 -0.00007 0.00003 -0.00003 3.13139 D33 -0.00625 0.00000 -0.00007 -0.00001 -0.00009 -0.00633 D34 0.00074 0.00000 0.00005 0.00004 0.00009 0.00083 D35 -3.13962 0.00000 -0.00005 0.00008 0.00003 -3.13959 D36 3.13839 0.00000 0.00006 0.00009 0.00014 3.13854 D37 -0.00197 0.00000 -0.00004 0.00013 0.00008 -0.00189 D38 -0.00081 0.00000 -0.00006 0.00001 -0.00005 -0.00086 D39 3.14076 0.00000 -0.00013 0.00003 -0.00011 3.14066 D40 3.13955 0.00000 0.00004 -0.00003 0.00001 3.13956 D41 -0.00206 0.00000 -0.00003 -0.00001 -0.00005 -0.00211 D42 0.00078 0.00000 -0.00006 -0.00005 -0.00011 0.00067 D43 3.13581 0.00000 -0.00009 -0.00009 -0.00018 3.13563 D44 -3.14079 0.00000 0.00002 -0.00007 -0.00005 -3.14085 D45 -0.00577 0.00000 -0.00002 -0.00010 -0.00012 -0.00589 D46 -0.01739 0.00000 0.00033 0.00027 0.00059 -0.01679 D47 3.11306 0.00000 0.00009 -0.00003 0.00007 3.11312 D48 -3.11394 0.00000 0.00013 0.00029 0.00041 -3.11353 D49 0.01650 0.00000 -0.00011 0.00000 -0.00011 0.01639 D50 -0.01598 -0.00001 -0.00176 -0.00156 -0.00332 -0.01930 D51 2.01346 -0.00001 -0.00178 -0.00144 -0.00323 2.01024 D52 -2.22781 -0.00002 -0.00159 -0.00165 -0.00324 -2.23105 D53 3.13638 0.00000 -0.00153 -0.00128 -0.00281 3.13357 D54 -1.11736 -0.00001 -0.00155 -0.00116 -0.00272 -1.12008 D55 0.92455 -0.00001 -0.00136 -0.00137 -0.00273 0.92182 D56 -0.33868 0.00001 0.00167 0.00164 0.00331 -0.33538 D57 1.77712 0.00001 0.00169 0.00166 0.00336 1.78048 D58 -2.48459 0.00001 0.00179 0.00155 0.00334 -2.48125 D59 -2.38571 0.00001 0.00168 0.00163 0.00330 -2.38240 D60 -0.26990 0.00000 0.00170 0.00165 0.00335 -0.26655 D61 1.75157 0.00001 0.00181 0.00153 0.00334 1.75491 D62 1.87651 0.00000 0.00159 0.00162 0.00320 1.87971 D63 -2.29087 -0.00001 0.00161 0.00164 0.00325 -2.28762 D64 -0.26939 -0.00001 0.00171 0.00152 0.00323 -0.26616 D65 0.74073 0.00001 -0.00129 0.00043 -0.00087 0.73986 D66 -2.43008 0.00001 -0.00175 0.00062 -0.00114 -2.43122 D67 -1.47551 0.00000 -0.00129 0.00035 -0.00093 -1.47644 D68 1.63687 0.00000 -0.00175 0.00055 -0.00120 1.63567 D69 2.79352 0.00000 -0.00123 0.00023 -0.00100 2.79252 D70 -0.37729 0.00000 -0.00170 0.00043 -0.00127 -0.37856 D71 0.70029 0.00000 -0.00025 -0.00055 -0.00080 0.69949 D72 -1.48927 -0.00001 -0.00020 -0.00043 -0.00063 -1.48989 D73 2.73462 -0.00001 -0.00022 -0.00030 -0.00052 2.73410 D74 -1.52283 0.00000 -0.00032 -0.00049 -0.00082 -1.52365 D75 2.57080 0.00000 -0.00027 -0.00037 -0.00064 2.57016 D76 0.51150 0.00000 -0.00030 -0.00024 -0.00053 0.51096 D77 2.85304 0.00000 -0.00022 -0.00049 -0.00071 2.85233 D78 0.66348 0.00000 -0.00017 -0.00036 -0.00053 0.66295 D79 -1.39582 0.00000 -0.00020 -0.00023 -0.00043 -1.39625 D80 -2.71214 0.00001 0.00021 0.00018 0.00039 -2.71174 D81 0.46678 0.00000 0.00010 0.00017 0.00027 0.46706 D82 -0.43982 0.00000 0.00019 0.00023 0.00042 -0.43940 D83 2.73911 0.00000 0.00007 0.00022 0.00030 2.73940 D84 1.50975 0.00000 0.00001 0.00028 0.00029 1.51004 D85 -1.59451 0.00000 -0.00011 0.00027 0.00017 -1.59435 D86 1.65854 0.00001 0.00030 0.00035 0.00065 1.65919 D87 -1.43196 0.00001 0.00021 0.00048 0.00069 -1.43127 D88 -0.44306 0.00000 0.00029 0.00021 0.00051 -0.44255 D89 2.74963 0.00000 0.00021 0.00034 0.00055 2.75018 D90 -2.53918 0.00000 0.00046 0.00029 0.00075 -2.53843 D91 0.65350 0.00001 0.00037 0.00042 0.00080 0.65430 D92 0.18058 0.00000 -0.00019 -0.00008 -0.00026 0.18031 D93 -3.00647 0.00000 -0.00012 -0.00020 -0.00031 -3.00679 D94 0.17200 0.00000 0.00000 -0.00009 -0.00009 0.17191 D95 -3.00343 0.00000 0.00010 -0.00009 0.00001 -3.00341 D96 3.10817 0.00000 -0.00026 -0.00001 -0.00027 3.10791 D97 -0.04547 -0.00001 -0.00007 -0.00007 -0.00014 -0.04561 D98 -0.00455 0.00000 0.00020 -0.00020 0.00000 -0.00455 D99 3.12500 -0.00001 0.00039 -0.00026 0.00012 3.12512 D100 -3.10914 0.00000 0.00029 0.00000 0.00029 -3.10885 D101 0.03206 0.00000 0.00035 -0.00010 0.00025 0.03230 D102 0.00409 0.00000 -0.00016 0.00019 0.00003 0.00411 D103 -3.13790 0.00000 -0.00010 0.00008 -0.00002 -3.13792 D104 0.00221 0.00000 -0.00012 0.00008 -0.00004 0.00217 D105 3.13937 0.00000 -0.00002 0.00004 0.00002 3.13940 D106 -3.12730 0.00000 -0.00031 0.00014 -0.00017 -3.12747 D107 0.00986 0.00000 -0.00020 0.00010 -0.00010 0.00977 D108 0.00068 0.00000 -0.00001 0.00007 0.00006 0.00075 D109 3.13788 0.00000 0.00004 0.00000 0.00004 3.13792 D110 -3.13646 0.00000 -0.00011 0.00010 -0.00001 -3.13647 D111 0.00073 0.00000 -0.00006 0.00003 -0.00003 0.00070 D112 -0.00114 0.00000 0.00005 -0.00008 -0.00004 -0.00118 D113 3.13589 0.00000 0.00003 -0.00005 -0.00001 3.13588 D114 -3.13834 0.00000 0.00000 -0.00001 -0.00001 -3.13835 D115 -0.00130 0.00000 -0.00001 0.00003 0.00001 -0.00129 D116 -0.00128 0.00000 0.00004 -0.00004 -0.00001 -0.00129 D117 3.14071 0.00000 -0.00003 0.00006 0.00003 3.14074 D118 -3.13834 0.00000 0.00005 -0.00008 -0.00003 -3.13837 D119 0.00365 0.00000 -0.00001 0.00002 0.00001 0.00367 Item Value Threshold Converged? Maximum Force 0.000097 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.018035 0.001800 NO RMS Displacement 0.004232 0.001200 NO Predicted change in Energy=-2.891191D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014618 0.040232 0.095909 2 6 0 -0.115006 0.032207 1.616488 3 6 0 1.036450 0.123171 2.410806 4 6 0 0.946185 0.102310 3.802393 5 6 0 -0.300281 -0.009383 4.421808 6 6 0 -1.452569 -0.100808 3.640489 7 6 0 -1.358799 -0.079612 2.248245 8 1 0 -2.261330 -0.156982 1.647214 9 1 0 -2.427175 -0.188918 4.112742 10 1 0 -0.372228 -0.023885 5.505941 11 1 0 1.849134 0.176940 4.402724 12 1 0 2.009964 0.220008 1.935167 13 6 0 0.928503 1.103791 -0.421333 14 6 0 1.687956 0.994203 -1.513364 15 6 0 1.758682 -0.212589 -2.414521 16 6 0 0.852344 -1.366982 -1.920083 17 6 0 0.380478 -1.374296 -0.452795 18 1 0 1.101288 -1.833609 0.226092 19 6 0 -0.874553 -2.228645 -0.539650 20 8 0 -1.377343 -2.142168 -1.844183 21 6 0 -0.461824 -1.512222 -2.677480 22 8 0 -0.735219 -1.205114 -3.802350 23 8 0 -1.445013 -2.855902 0.303289 24 1 0 1.375108 -2.316342 -2.102074 25 1 0 1.365326 0.081637 -3.397751 26 6 0 3.197364 -0.678704 -2.639993 27 6 0 4.123410 -0.732059 -1.590176 28 6 0 5.420992 -1.198239 -1.807387 29 6 0 5.812989 -1.616172 -3.080282 30 6 0 4.899320 -1.563994 -4.134383 31 6 0 3.602581 -1.097928 -3.914022 32 1 0 2.894887 -1.058688 -4.739405 33 1 0 5.196041 -1.882016 -5.130357 34 1 0 6.824146 -1.975906 -3.250283 35 1 0 6.127104 -1.230851 -0.981691 36 1 0 3.828957 -0.395812 -0.599227 37 1 0 2.313108 1.834043 -1.810897 38 1 0 0.935934 2.034426 0.142529 39 1 0 -1.017261 0.281849 -0.290237 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523911 0.000000 3 C 2.543692 1.401808 0.000000 4 C 3.829494 2.430889 1.394668 0.000000 5 C 4.335605 2.811739 2.418378 1.396362 0.000000 6 C 3.827746 2.429680 2.785229 2.412776 1.395201 7 C 2.540420 1.399514 2.409308 2.785933 2.418630 8 H 2.737363 2.154865 3.396603 3.873007 3.400864 9 H 4.691257 3.409737 3.871780 3.400101 2.156718 10 H 5.422218 3.898352 3.403801 2.157826 1.086614 11 H 4.694775 3.412023 2.151995 1.086869 2.157560 12 H 2.741191 2.156925 1.087814 2.152211 3.401946 13 C 1.512672 2.527829 2.999046 4.340868 5.119090 14 C 2.529541 3.737925 4.072132 5.440861 6.339285 15 C 3.083954 4.451929 4.890617 6.277686 7.142550 16 C 2.606932 3.924389 4.583781 5.908837 6.587200 17 C 1.567822 2.550625 3.297410 4.539495 5.107658 18 H 2.184828 2.625613 2.933627 4.069616 4.785001 19 C 2.508231 3.215166 4.229439 5.253739 5.465435 20 O 3.222397 4.277575 5.391019 6.505405 6.706078 21 C 3.209640 4.576429 5.550674 6.824804 7.258410 22 O 4.155307 5.592802 6.595942 7.897379 8.322002 23 O 3.236762 3.440143 4.412954 5.168421 5.135687 24 H 3.509403 4.643687 5.141206 6.395044 7.119693 25 H 3.756544 5.228425 5.818008 7.212364 7.995501 26 C 4.280053 5.440113 5.551858 6.868925 7.908890 27 C 4.534599 5.369447 5.125289 6.314327 7.499016 28 C 5.890857 6.624514 6.226033 7.292802 8.541031 29 C 6.840531 7.740668 7.482826 8.602917 9.809954 30 C 6.679498 7.795116 7.785100 9.021987 10.132180 31 C 5.518975 6.759009 6.933942 8.248641 9.268405 32 H 5.749183 7.116663 7.481717 8.837854 9.758994 33 H 7.626261 8.797237 8.842630 10.089244 11.178558 34 H 7.875945 8.710328 8.363700 9.413270 10.652965 35 H 6.363775 6.878211 6.265555 7.176817 8.485344 36 H 3.930194 4.543946 4.138567 5.285146 6.512352 37 H 3.503137 4.570483 4.730720 6.031285 7.005329 38 H 2.209646 2.699244 2.967841 4.138573 4.900777 39 H 1.101263 2.124144 3.396843 4.542794 4.775170 6 7 8 9 10 6 C 0.000000 7 C 1.395559 0.000000 8 H 2.151835 1.087100 0.000000 9 H 1.086574 2.151680 2.471306 0.000000 10 H 2.157074 3.404264 4.298395 2.488182 0.000000 11 H 3.399910 3.872781 4.959864 4.301716 2.488346 12 H 3.873007 3.396521 4.297557 4.959562 4.299389 13 C 4.859934 3.709291 4.005430 5.787012 6.172206 14 C 6.133852 4.958377 5.187614 7.070159 7.385899 15 C 6.854763 5.610504 5.715005 7.754168 8.204274 16 C 6.151079 4.890954 4.887195 6.966926 7.645215 17 C 4.662275 3.463655 3.587624 5.489278 6.156030 18 H 4.602487 3.635607 4.017197 5.501010 5.772621 19 C 4.726029 3.553195 3.316220 5.311862 6.454647 20 O 5.852729 4.582843 4.112451 6.356280 7.715031 21 C 6.549075 5.207658 4.876256 7.191721 8.318146 22 O 7.558434 6.185896 5.755462 8.157454 9.389960 23 O 4.327528 3.390881 3.123568 4.752829 6.019865 24 H 6.773580 5.603792 5.651875 7.589943 8.135751 25 H 7.583577 6.270896 6.217817 8.418063 9.072264 26 C 7.835834 6.709128 6.960581 8.801975 8.917792 27 C 7.671367 6.724119 7.181665 8.702209 8.430133 28 C 8.839092 7.979038 8.487435 9.882327 9.403471 29 C 10.012663 9.065802 9.469588 11.030728 10.701192 30 C 10.145739 9.061202 9.310288 11.116808 11.094908 31 C 9.144366 7.976578 8.136227 10.080337 10.280485 32 H 9.488969 8.238913 8.257636 10.365392 10.803331 33 H 11.149190 10.032863 10.223678 12.100202 12.148625 34 H 10.931731 10.039439 10.480451 11.958027 11.500854 35 H 8.949469 8.233868 8.856081 10.010723 9.262152 36 H 6.779140 5.926289 6.495779 7.834836 7.420334 37 H 6.902287 5.798414 6.070271 7.851888 8.012430 38 H 4.743406 3.764173 4.157986 5.658300 5.891870 39 H 3.973226 2.586734 2.343928 4.647118 5.839968 11 12 13 14 15 11 H 0.000000 12 H 2.473167 0.000000 13 C 4.997813 2.739293 0.000000 14 C 5.974445 3.549005 1.334658 0.000000 15 C 6.828963 4.378364 2.528805 1.507791 0.000000 16 C 6.584464 4.326843 2.890808 2.537491 1.548722 17 C 5.304653 3.301423 2.538156 2.905872 2.664090 18 H 4.695299 2.822051 3.012862 3.371410 3.167445 19 C 6.134523 4.521179 3.790797 4.230995 3.809665 20 O 7.403530 5.597965 4.228201 4.397991 3.726018 21 C 7.636955 5.512429 3.723807 3.501270 2.586279 22 O 8.712760 6.518137 4.419309 3.993524 3.021708 23 O 6.070824 4.905213 4.673096 5.285739 4.963593 24 H 6.982375 4.809931 3.836882 3.377006 2.161141 25 H 7.816045 5.373521 3.177213 2.118439 1.099109 26 C 7.221476 4.811413 3.639708 2.519171 1.529021 27 C 6.474060 4.219138 3.865743 2.986187 2.557603 28 C 7.294845 5.258635 5.234782 4.339217 3.840915 29 C 8.655794 6.556621 6.190833 5.126908 4.341738 30 C 9.231288 6.954889 6.055676 4.871034 3.827248 31 C 8.594657 6.203741 4.919059 3.715638 2.536196 32 H 9.284336 6.853325 5.214282 4.009786 2.722486 33 H 10.311193 8.030642 7.021526 5.801890 4.688089 34 H 9.378380 7.408595 7.228147 6.182142 5.428325 35 H 7.019603 5.250133 5.726256 4.993954 4.708818 36 H 5.409922 3.179799 3.270030 2.711397 2.759511 37 H 6.447506 4.090232 2.093152 1.088426 2.204643 38 H 4.736396 2.767528 1.088153 2.095133 3.502070 39 H 5.500101 3.757705 2.116311 3.053144 3.530285 16 17 18 19 20 16 C 0.000000 17 C 1.541313 0.000000 18 H 2.210380 1.091523 0.000000 19 C 2.372811 1.520710 2.155542 0.000000 20 O 2.361817 2.369710 3.244204 1.400744 0.000000 21 C 1.523740 2.382796 3.313206 2.292144 1.389024 22 O 2.467689 3.534533 4.471701 3.422315 2.263804 23 O 3.526772 2.469664 2.744939 1.195585 2.263986 24 H 1.098949 2.144030 2.393401 2.740408 2.769988 25 H 2.131936 3.429640 4.107325 4.303859 3.857605 26 C 2.547766 3.633528 3.733870 4.836762 4.868571 27 C 3.348408 3.964295 3.693976 5.321936 5.684295 28 C 4.573151 5.222326 4.816490 6.504059 6.863651 29 C 5.100604 6.039401 5.760166 7.180053 7.314745 30 C 4.617353 5.831809 5.788910 6.833848 6.706400 31 C 3.407636 4.736921 4.892672 5.719234 5.493115 32 H 3.495083 4.979647 5.336071 5.763282 5.273347 33 H 5.425755 6.732533 6.742469 7.618848 7.353638 34 H 6.148385 7.050442 6.697502 8.165867 8.322811 35 H 5.359310 5.772695 5.203930 7.086198 7.608621 36 H 3.398243 3.587601 3.191957 5.048350 5.630740 37 H 3.520271 3.984085 4.366864 5.318146 5.425014 38 H 3.978810 3.504615 3.872470 4.681560 5.171288 39 H 2.978332 2.173227 3.038093 2.526886 2.901769 21 22 23 24 25 21 C 0.000000 22 O 1.197662 0.000000 23 O 3.414252 4.481649 0.000000 24 H 2.086150 2.929035 3.745662 0.000000 25 H 2.529359 2.496341 5.497712 2.725652 0.000000 26 C 3.753107 4.134416 5.912256 2.508353 2.123365 27 C 4.776531 5.359456 6.253259 3.213278 3.396536 28 C 5.955096 6.471388 7.371894 4.207870 4.540459 29 C 6.288588 6.600711 8.103338 4.598034 4.771274 30 C 5.555818 5.655712 7.849364 4.137194 3.967347 31 C 4.268497 4.340562 6.808406 3.119186 2.581322 32 H 3.965443 3.751958 6.891551 3.293469 2.332366 33 H 6.177766 6.115688 8.635772 4.894758 4.640283 34 H 7.323146 7.618589 9.043299 5.579094 5.835576 35 H 6.809467 7.419451 7.850409 5.001501 5.498591 36 H 4.896561 5.634419 5.889087 3.459532 3.758880 37 H 4.432685 4.742853 6.370937 4.265012 2.547023 38 H 4.741824 5.371168 5.441513 4.915313 4.065876 39 H 3.037454 3.824335 3.221913 3.969481 3.920899 26 27 28 29 30 26 C 0.000000 27 C 1.400901 0.000000 28 C 2.430570 1.395788 0.000000 29 C 2.813218 2.420073 1.395920 0.000000 30 C 2.431788 2.786959 2.412639 1.395938 0.000000 31 C 1.401106 2.409436 2.784706 2.418595 1.395459 32 H 2.154857 3.396115 3.872649 3.402763 2.153865 33 H 3.412416 3.873735 3.400041 2.157338 1.086805 34 H 3.899838 3.405450 2.157674 1.086622 2.157837 35 H 3.411482 2.152635 1.086937 2.156669 3.399691 36 H 2.154916 1.087080 2.153628 3.403130 3.873971 37 H 2.789840 3.148141 4.342084 5.075873 4.861454 38 H 4.496395 4.562423 5.862426 6.891955 6.851936 39 H 4.920069 5.398550 6.778164 7.618343 7.293183 31 32 33 34 35 31 C 0.000000 32 H 1.087947 0.000000 33 H 2.152528 2.475080 0.000000 34 H 3.404390 4.300912 2.488819 0.000000 35 H 3.871620 4.959564 4.301432 2.487465 0.000000 36 H 3.395891 4.295691 4.960731 4.300692 2.474883 37 H 3.831753 4.157225 5.756666 6.077583 4.962633 38 H 5.777392 6.102305 7.828815 7.890816 6.234914 39 H 6.031463 6.074293 8.167875 8.680265 7.335416 36 37 38 39 36 H 0.000000 37 H 2.956044 0.000000 38 H 3.850435 2.398464 0.000000 39 H 4.903115 3.976565 2.659659 0.000000 Stoichiometry C20H16O3 Framework group C1[X(C20H16O3)] Deg. of freedom 111 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 -1.361675 0.236074 0.776733 2 6 0 -2.609457 -0.544433 0.381571 3 6 0 -2.530865 -1.907349 0.063217 4 6 0 -3.670323 -2.618898 -0.311523 5 6 0 -4.908594 -1.976444 -0.372877 6 6 0 -4.997794 -0.620104 -0.058278 7 6 0 -3.855703 0.089018 0.316367 8 1 0 -3.933474 1.146884 0.554399 9 1 0 -5.956490 -0.110718 -0.103779 10 1 0 -5.797495 -2.530049 -0.662889 11 1 0 -3.591448 -3.675881 -0.552040 12 1 0 -1.571156 -2.416553 0.118086 13 6 0 -0.494326 -0.511176 1.765418 14 6 0 0.837440 -0.445984 1.824238 15 6 0 1.716845 0.365088 0.906499 16 6 0 0.899902 1.123687 -0.168522 17 6 0 -0.534961 0.659200 -0.486427 18 1 0 -0.570870 -0.144548 -1.224074 19 6 0 -1.145695 1.926717 -1.063457 20 8 0 -0.446343 3.026400 -0.549951 21 6 0 0.698320 2.607026 0.115827 22 8 0 1.374379 3.363371 0.752443 23 8 0 -2.085838 2.074107 -1.787219 24 1 0 1.467876 1.103917 -1.109109 25 1 0 2.209940 1.137491 1.513370 26 6 0 2.829343 -0.477911 0.282314 27 6 0 2.585636 -1.769224 -0.203115 28 6 0 3.604863 -2.508214 -0.805854 29 6 0 4.885528 -1.966823 -0.929890 30 6 0 5.140324 -0.682271 -0.446518 31 6 0 4.119170 0.054320 0.155133 32 1 0 4.323613 1.054676 0.530791 33 1 0 6.135239 -0.253613 -0.533357 34 1 0 5.679960 -2.543317 -1.396023 35 1 0 3.398475 -3.509482 -1.175038 36 1 0 1.594039 -2.202160 -0.098021 37 1 0 1.362185 -1.006695 2.595546 38 1 0 -1.032041 -1.110221 2.497595 39 1 0 -1.703800 1.155441 1.277227 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4259249 0.1754668 0.1400542 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1814.7474598015 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 4.41D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/246454/Gau-26976.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000468 0.000051 0.000007 Ang= -0.05 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) = -997.438257903 A.U. after 8 cycles NFock= 8 Conv=0.52D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000006572 0.000014478 0.000017494 2 6 -0.000019919 -0.000008755 0.000005586 3 6 -0.000007267 -0.000000040 0.000026529 4 6 -0.000005569 -0.000001266 -0.000027399 5 6 -0.000016729 -0.000005620 -0.000015397 6 6 0.000022443 -0.000000214 0.000004031 7 6 0.000021427 0.000004035 -0.000002553 8 1 0.000000750 0.000003180 0.000003481 9 1 0.000002128 0.000002786 -0.000004483 10 1 0.000001900 -0.000000873 -0.000004303 11 1 -0.000004549 -0.000006427 -0.000000230 12 1 -0.000002763 -0.000002711 0.000000736 13 6 0.000003611 -0.000000821 0.000000772 14 6 0.000002962 0.000016758 0.000013540 15 6 0.000018975 -0.000002667 -0.000011819 16 6 -0.000032862 -0.000021156 0.000034144 17 6 -0.000004869 -0.000001688 -0.000010562 18 1 -0.000009513 0.000005101 0.000004680 19 6 0.000014626 0.000013439 -0.000026926 20 8 -0.000033001 -0.000021395 0.000032168 21 6 0.000047788 0.000042336 -0.000050040 22 8 -0.000008494 -0.000003828 0.000014427 23 8 -0.000007447 0.000000628 0.000002442 24 1 0.000003960 0.000011495 0.000002293 25 1 -0.000002105 -0.000003936 0.000007314 26 6 0.000004863 -0.000009941 -0.000052769 27 6 0.000007507 -0.000021211 -0.000006410 28 6 -0.000016965 0.000000455 -0.000002152 29 6 -0.000015751 0.000003141 -0.000003077 30 6 0.000000109 0.000005193 0.000017703 31 6 0.000016549 0.000014995 0.000026686 32 1 0.000001301 -0.000002540 0.000004555 33 1 -0.000000795 0.000001149 0.000004692 34 1 -0.000005075 -0.000004283 0.000000521 35 1 -0.000003457 -0.000005581 -0.000002866 36 1 0.000007079 0.000001967 -0.000002943 37 1 0.000004187 -0.000007803 0.000000195 38 1 0.000006814 -0.000002443 -0.000000551 39 1 0.000001578 -0.000005937 0.000000494 ------------------------------------------------------------------- Cartesian Forces: Max 0.000052769 RMS 0.000014642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000038231 RMS 0.000007412 Search for a local minimum. Step number 11 out of a maximum of 234 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 4 5 6 7 8 9 10 11 DE= -8.96D-07 DEPred=-2.89D-07 R= 3.10D+00 Trust test= 3.10D+00 RLast= 1.55D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00108 0.00295 0.00444 0.00604 0.01150 Eigenvalues --- 0.01268 0.01360 0.01770 0.01875 0.01893 Eigenvalues --- 0.02108 0.02797 0.02816 0.02826 0.02832 Eigenvalues --- 0.02833 0.02845 0.02849 0.02854 0.02858 Eigenvalues --- 0.02860 0.02860 0.02864 0.02865 0.02866 Eigenvalues --- 0.02868 0.02884 0.03243 0.03523 0.03934 Eigenvalues --- 0.04065 0.04422 0.05111 0.05453 0.05669 Eigenvalues --- 0.05853 0.06188 0.06407 0.06511 0.07639 Eigenvalues --- 0.09485 0.14274 0.15855 0.15917 0.15977 Eigenvalues --- 0.15991 0.15998 0.16000 0.16000 0.16000 Eigenvalues --- 0.16001 0.16002 0.16015 0.16028 0.16353 Eigenvalues --- 0.17257 0.18451 0.21136 0.21971 0.21986 Eigenvalues --- 0.22001 0.22019 0.23093 0.23471 0.23611 Eigenvalues --- 0.23983 0.24228 0.25062 0.25268 0.25901 Eigenvalues --- 0.27320 0.27648 0.29430 0.30098 0.30528 Eigenvalues --- 0.30695 0.30877 0.31559 0.31816 0.31957 Eigenvalues --- 0.32113 0.32254 0.33225 0.33227 0.33236 Eigenvalues --- 0.33250 0.33261 0.33263 0.33278 0.33299 Eigenvalues --- 0.33307 0.33332 0.33492 0.34808 0.42553 Eigenvalues --- 0.48161 0.50413 0.50440 0.50562 0.50678 Eigenvalues --- 0.54746 0.55660 0.56148 0.56478 0.56640 Eigenvalues --- 0.56747 0.56783 0.56834 0.63061 0.98872 Eigenvalues --- 0.99397 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-2.18777546D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.70809 -0.85768 0.06427 0.14602 -0.06070 Iteration 1 RMS(Cart)= 0.00225400 RMS(Int)= 0.00000057 Iteration 2 RMS(Cart)= 0.00000138 RMS(Int)= 0.00000012 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000012 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87977 -0.00001 -0.00002 -0.00005 -0.00007 2.87971 R2 2.85854 0.00000 0.00008 -0.00003 0.00005 2.85858 R3 2.96275 0.00000 -0.00003 -0.00004 -0.00008 2.96268 R4 2.08109 0.00000 0.00000 0.00000 -0.00001 2.08108 R5 2.64903 -0.00001 0.00004 -0.00002 0.00003 2.64906 R6 2.64470 -0.00003 -0.00004 -0.00002 -0.00006 2.64464 R7 2.63554 -0.00003 -0.00005 -0.00002 -0.00007 2.63547 R8 2.05567 0.00000 -0.00001 0.00001 0.00000 2.05568 R9 2.63874 -0.00001 0.00000 0.00001 0.00001 2.63875 R10 2.05388 0.00000 0.00000 0.00000 0.00000 2.05388 R11 2.63655 -0.00003 -0.00004 -0.00001 -0.00005 2.63649 R12 2.05340 0.00000 0.00001 -0.00001 0.00000 2.05340 R13 2.63722 -0.00001 0.00001 0.00000 0.00001 2.63723 R14 2.05333 0.00000 0.00000 0.00000 0.00000 2.05333 R15 2.05432 0.00000 0.00000 0.00001 0.00001 2.05433 R16 2.52214 0.00000 0.00001 -0.00002 -0.00001 2.52212 R17 2.05631 0.00000 -0.00001 0.00001 -0.00001 2.05630 R18 2.84931 0.00001 0.00003 0.00003 0.00006 2.84938 R19 2.05683 0.00000 0.00000 0.00000 -0.00001 2.05682 R20 2.92666 0.00001 0.00008 0.00002 0.00011 2.92677 R21 2.07701 -0.00001 0.00000 -0.00001 -0.00001 2.07701 R22 2.88943 0.00000 -0.00002 0.00000 -0.00002 2.88941 R23 2.91266 -0.00001 0.00003 -0.00004 -0.00001 2.91264 R24 2.87945 0.00000 -0.00008 0.00003 -0.00005 2.87940 R25 2.07671 -0.00001 -0.00001 0.00000 -0.00001 2.07670 R26 2.06268 0.00000 0.00000 0.00002 0.00002 2.06270 R27 2.87373 -0.00001 -0.00003 0.00001 -0.00001 2.87371 R28 2.64702 -0.00001 0.00003 -0.00005 -0.00002 2.64700 R29 2.25933 0.00001 0.00001 0.00000 0.00001 2.25933 R30 2.62488 0.00004 0.00013 0.00002 0.00015 2.62503 R31 2.26325 -0.00001 -0.00001 -0.00001 -0.00002 2.26323 R32 2.64732 -0.00001 -0.00004 0.00002 -0.00002 2.64730 R33 2.64771 -0.00004 0.00001 -0.00005 -0.00003 2.64767 R34 2.63766 -0.00003 0.00000 -0.00002 -0.00002 2.63764 R35 2.05428 0.00000 0.00001 0.00000 0.00001 2.05429 R36 2.63791 -0.00002 -0.00004 0.00000 -0.00004 2.63787 R37 2.05401 0.00000 0.00000 0.00000 0.00000 2.05401 R38 2.63794 -0.00002 0.00001 -0.00002 -0.00001 2.63793 R39 2.05342 0.00000 0.00000 0.00000 0.00000 2.05342 R40 2.63704 -0.00002 -0.00004 0.00001 -0.00003 2.63700 R41 2.05376 -0.00001 0.00000 0.00000 0.00000 2.05376 R42 2.05592 0.00000 -0.00001 0.00000 0.00000 2.05592 A1 1.96705 0.00001 -0.00001 -0.00002 -0.00003 1.96702 A2 1.94020 -0.00001 0.00003 -0.00003 0.00001 1.94021 A3 1.86612 0.00000 0.00009 0.00003 0.00012 1.86624 A4 1.93645 0.00000 -0.00014 -0.00004 -0.00018 1.93627 A5 1.86867 0.00000 0.00005 0.00008 0.00014 1.86881 A6 1.88039 0.00000 -0.00002 -0.00001 -0.00003 1.88035 A7 2.10708 0.00000 -0.00002 -0.00006 -0.00008 2.10700 A8 2.10527 0.00000 0.00004 0.00004 0.00008 2.10535 A9 2.07078 0.00000 -0.00002 0.00002 0.00000 2.07078 A10 2.10744 0.00000 0.00000 0.00000 0.00000 2.10744 A11 2.08647 0.00000 -0.00002 -0.00001 -0.00003 2.08644 A12 2.08924 0.00000 0.00001 0.00002 0.00003 2.08927 A13 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A14 2.09017 0.00000 0.00002 0.00000 0.00002 2.09019 A15 2.09679 0.00000 -0.00002 0.00000 -0.00002 2.09677 A16 2.08755 0.00000 0.00000 0.00000 0.00000 2.08756 A17 2.09757 0.00000 -0.00001 -0.00001 -0.00002 2.09755 A18 2.09806 0.00000 0.00000 0.00001 0.00002 2.09807 A19 2.09692 0.00000 0.00000 0.00000 0.00000 2.09692 A20 2.09753 0.00000 0.00000 0.00002 0.00001 2.09754 A21 2.08874 0.00000 0.00000 -0.00002 -0.00001 2.08872 A22 2.10746 0.00000 0.00001 -0.00001 0.00000 2.10745 A23 2.08743 0.00000 0.00000 0.00002 0.00002 2.08745 A24 2.08828 0.00000 -0.00001 -0.00001 -0.00002 2.08827 A25 2.18563 0.00000 -0.00009 -0.00003 -0.00012 2.18551 A26 2.01351 0.00000 0.00005 0.00004 0.00009 2.01360 A27 2.08325 0.00000 0.00004 0.00000 0.00003 2.08329 A28 2.19128 0.00000 0.00000 0.00001 0.00001 2.19129 A29 2.07960 0.00001 0.00004 0.00001 0.00005 2.07965 A30 2.01225 -0.00001 -0.00004 -0.00002 -0.00006 2.01219 A31 1.95878 -0.00001 0.00006 -0.00001 0.00005 1.95883 A32 1.87928 0.00001 -0.00005 0.00000 -0.00005 1.87922 A33 1.95655 -0.00001 -0.00008 0.00002 -0.00006 1.95649 A34 1.85011 0.00000 0.00004 -0.00005 -0.00001 1.85009 A35 1.95033 0.00002 0.00005 0.00001 0.00007 1.95040 A36 1.86130 0.00000 -0.00002 0.00003 0.00001 1.86131 A37 2.07901 0.00000 0.00003 0.00004 0.00008 2.07909 A38 2.00103 -0.00001 -0.00008 -0.00006 -0.00013 2.00090 A39 1.88880 0.00000 0.00002 -0.00006 -0.00004 1.88875 A40 1.78104 0.00001 0.00003 0.00007 0.00010 1.78114 A41 1.87463 0.00000 0.00002 -0.00007 -0.00005 1.87458 A42 1.81894 0.00000 -0.00003 0.00008 0.00005 1.81900 A43 1.98891 0.00000 0.00002 0.00002 0.00004 1.98895 A44 1.90540 -0.00001 -0.00004 -0.00009 -0.00013 1.90527 A45 1.89535 0.00000 0.00010 0.00008 0.00017 1.89553 A46 1.97351 0.00000 -0.00006 0.00004 -0.00003 1.97349 A47 1.77313 0.00000 0.00007 -0.00003 0.00005 1.77317 A48 1.92209 0.00000 -0.00007 -0.00001 -0.00008 1.92201 A49 1.89098 0.00001 0.00002 0.00009 0.00010 1.89109 A50 2.27609 -0.00001 -0.00005 -0.00004 -0.00009 2.27601 A51 2.11500 -0.00001 0.00002 -0.00004 -0.00002 2.11499 A52 1.92850 -0.00001 -0.00003 -0.00001 -0.00005 1.92845 A53 1.88966 -0.00001 0.00005 -0.00002 0.00003 1.88969 A54 2.26437 0.00002 -0.00002 0.00007 0.00005 2.26442 A55 2.12856 -0.00001 -0.00003 -0.00004 -0.00007 2.12848 A56 2.12126 -0.00002 -0.00010 -0.00002 -0.00012 2.12114 A57 2.09142 0.00002 0.00009 0.00004 0.00012 2.09155 A58 2.07013 0.00000 0.00001 -0.00001 0.00000 2.07013 A59 2.10671 0.00000 0.00000 0.00002 0.00002 2.10673 A60 2.08551 0.00000 0.00001 0.00001 0.00001 2.08552 A61 2.09090 -0.00001 -0.00001 -0.00002 -0.00003 2.09087 A62 2.09781 0.00000 -0.00001 -0.00001 -0.00002 2.09780 A63 2.08947 0.00000 0.00000 0.00001 0.00000 2.08948 A64 2.09589 0.00000 0.00001 0.00000 0.00002 2.09590 A65 2.08700 0.00000 0.00001 -0.00001 0.00000 2.08699 A66 2.09797 0.00000 0.00000 0.00001 0.00002 2.09799 A67 2.09821 0.00000 -0.00001 0.00000 -0.00001 2.09820 A68 2.09608 0.00000 0.00001 0.00001 0.00002 2.09610 A69 2.09714 0.00000 -0.00002 0.00000 -0.00003 2.09711 A70 2.08996 0.00000 0.00002 -0.00001 0.00001 2.08997 A71 2.10863 0.00000 -0.00002 0.00000 -0.00002 2.10861 A72 2.08395 0.00000 -0.00001 -0.00001 -0.00002 2.08394 A73 2.09060 0.00000 0.00003 0.00000 0.00003 2.09064 D1 -0.78456 0.00000 -0.00003 0.00003 0.00001 -0.78455 D2 2.36819 0.00000 0.00002 -0.00003 -0.00001 2.36818 D3 1.40206 0.00000 -0.00019 -0.00006 -0.00025 1.40180 D4 -1.72838 0.00000 -0.00015 -0.00013 -0.00027 -1.72866 D5 -2.83315 0.00000 -0.00014 -0.00008 -0.00022 -2.83337 D6 0.31960 0.00000 -0.00010 -0.00014 -0.00024 0.31936 D7 2.56282 0.00000 0.00070 0.00025 0.00095 2.56377 D8 -0.62204 0.00000 0.00069 0.00037 0.00106 -0.62098 D9 0.37417 0.00000 0.00077 0.00033 0.00110 0.37527 D10 -2.81069 0.00000 0.00076 0.00045 0.00121 -2.80948 D11 -1.67329 0.00000 0.00084 0.00033 0.00117 -1.67212 D12 1.42504 0.00000 0.00083 0.00044 0.00127 1.42632 D13 -2.88120 0.00000 -0.00056 -0.00012 -0.00068 -2.88188 D14 -0.65620 0.00000 -0.00066 -0.00013 -0.00079 -0.65699 D15 1.43977 0.00000 -0.00072 -0.00015 -0.00086 1.43891 D16 -0.67757 0.00000 -0.00065 -0.00020 -0.00085 -0.67842 D17 1.54743 0.00000 -0.00075 -0.00021 -0.00096 1.54646 D18 -2.63979 0.00000 -0.00081 -0.00023 -0.00103 -2.64082 D19 1.36271 0.00000 -0.00068 -0.00013 -0.00081 1.36190 D20 -2.69548 0.00000 -0.00078 -0.00014 -0.00092 -2.69640 D21 -0.59951 0.00000 -0.00083 -0.00016 -0.00099 -0.60050 D22 -3.13024 0.00000 0.00001 -0.00002 -0.00001 -3.13026 D23 0.02092 0.00000 -0.00002 -0.00001 -0.00003 0.02090 D24 0.00041 0.00000 -0.00004 0.00004 0.00001 0.00042 D25 -3.13160 0.00000 -0.00006 0.00005 -0.00001 -3.13161 D26 3.13023 0.00000 0.00002 0.00000 0.00003 3.13026 D27 -0.00473 0.00000 0.00005 0.00000 0.00005 -0.00468 D28 -0.00044 0.00000 0.00007 -0.00006 0.00001 -0.00043 D29 -3.13540 0.00000 0.00010 -0.00006 0.00004 -3.13537 D30 -0.00062 0.00000 -0.00002 0.00000 -0.00002 -0.00063 D31 -3.13834 0.00000 -0.00005 -0.00001 -0.00006 -3.13840 D32 3.13139 0.00000 0.00001 -0.00001 0.00000 3.13139 D33 -0.00633 0.00000 -0.00002 -0.00002 -0.00004 -0.00638 D34 0.00083 0.00000 0.00004 -0.00003 0.00001 0.00084 D35 -3.13959 0.00000 0.00005 -0.00001 0.00004 -3.13955 D36 3.13854 0.00000 0.00007 -0.00002 0.00005 3.13859 D37 -0.00189 0.00000 0.00008 0.00000 0.00008 -0.00180 D38 -0.00086 0.00000 0.00000 0.00001 0.00001 -0.00085 D39 3.14066 0.00000 0.00000 0.00003 0.00002 3.14068 D40 3.13956 0.00000 -0.00001 -0.00001 -0.00002 3.13954 D41 -0.00211 0.00000 -0.00001 0.00001 -0.00001 -0.00211 D42 0.00067 0.00000 -0.00005 0.00003 -0.00002 0.00065 D43 3.13563 0.00000 -0.00008 0.00004 -0.00004 3.13558 D44 -3.14085 0.00000 -0.00005 0.00002 -0.00003 -3.14088 D45 -0.00589 0.00000 -0.00008 0.00002 -0.00006 -0.00595 D46 -0.01679 0.00000 0.00024 -0.00002 0.00022 -0.01657 D47 3.11312 0.00000 -0.00002 0.00004 0.00002 3.11314 D48 -3.11353 0.00000 0.00025 -0.00015 0.00010 -3.11343 D49 0.01639 0.00000 -0.00001 -0.00008 -0.00009 0.01629 D50 -0.01930 0.00000 -0.00130 -0.00041 -0.00171 -0.02101 D51 2.01024 0.00000 -0.00125 -0.00049 -0.00174 2.00850 D52 -2.23105 -0.00001 -0.00135 -0.00044 -0.00179 -2.23284 D53 3.13357 0.00000 -0.00105 -0.00048 -0.00152 3.13205 D54 -1.12008 0.00000 -0.00100 -0.00055 -0.00155 -1.12162 D55 0.92182 -0.00001 -0.00110 -0.00050 -0.00160 0.92022 D56 -0.33538 0.00000 0.00134 0.00051 0.00185 -0.33352 D57 1.78048 0.00001 0.00134 0.00060 0.00195 1.78243 D58 -2.48125 0.00000 0.00128 0.00063 0.00191 -2.47934 D59 -2.38240 0.00000 0.00135 0.00056 0.00190 -2.38050 D60 -0.26655 0.00001 0.00135 0.00064 0.00199 -0.26455 D61 1.75491 0.00000 0.00128 0.00067 0.00195 1.75686 D62 1.87971 0.00000 0.00132 0.00054 0.00186 1.88158 D63 -2.28762 0.00000 0.00132 0.00063 0.00195 -2.28566 D64 -0.26616 0.00000 0.00125 0.00066 0.00191 -0.26425 D65 0.73986 0.00000 0.00016 0.00070 0.00086 0.74072 D66 -2.43122 0.00000 0.00022 0.00068 0.00090 -2.43032 D67 -1.47644 0.00000 0.00010 0.00069 0.00079 -1.47565 D68 1.63567 0.00001 0.00017 0.00066 0.00083 1.63650 D69 2.79252 0.00000 0.00004 0.00073 0.00077 2.79328 D70 -0.37856 0.00000 0.00010 0.00070 0.00080 -0.37776 D71 0.69949 0.00000 -0.00042 -0.00022 -0.00064 0.69884 D72 -1.48989 0.00000 -0.00033 -0.00014 -0.00047 -1.49036 D73 2.73410 0.00000 -0.00025 -0.00014 -0.00039 2.73370 D74 -1.52365 0.00000 -0.00037 -0.00024 -0.00060 -1.52425 D75 2.57016 0.00000 -0.00028 -0.00016 -0.00043 2.56973 D76 0.51096 0.00000 -0.00020 -0.00015 -0.00035 0.51061 D77 2.85233 0.00000 -0.00035 -0.00034 -0.00069 2.85164 D78 0.66295 0.00000 -0.00026 -0.00026 -0.00052 0.66243 D79 -1.39625 0.00000 -0.00019 -0.00025 -0.00044 -1.39669 D80 -2.71174 -0.00001 0.00019 -0.00001 0.00018 -2.71156 D81 0.46706 0.00000 0.00014 -0.00005 0.00009 0.46715 D82 -0.43940 0.00000 0.00021 0.00006 0.00027 -0.43913 D83 2.73940 0.00000 0.00016 0.00002 0.00018 2.73959 D84 1.51004 0.00000 0.00023 0.00004 0.00027 1.51031 D85 -1.59435 0.00000 0.00018 0.00000 0.00018 -1.59417 D86 1.65919 0.00000 0.00025 0.00023 0.00048 1.65967 D87 -1.43127 0.00000 0.00044 0.00002 0.00046 -1.43081 D88 -0.44255 0.00000 0.00016 0.00018 0.00034 -0.44221 D89 2.75018 0.00000 0.00034 -0.00002 0.00031 2.75049 D90 -2.53843 -0.00001 0.00023 0.00016 0.00038 -2.53805 D91 0.65430 0.00000 0.00041 -0.00005 0.00036 0.65466 D92 0.18031 0.00000 -0.00003 -0.00015 -0.00018 0.18014 D93 -3.00679 0.00000 -0.00019 0.00004 -0.00016 -3.00694 D94 0.17191 0.00000 -0.00011 0.00004 -0.00007 0.17184 D95 -3.00341 0.00000 -0.00006 0.00008 0.00002 -3.00339 D96 3.10791 0.00000 -0.00005 0.00008 0.00004 3.10794 D97 -0.04561 0.00000 -0.00008 0.00001 -0.00007 -0.04568 D98 -0.00455 0.00000 -0.00011 0.00011 0.00000 -0.00455 D99 3.12512 0.00000 -0.00015 0.00004 -0.00011 3.12501 D100 -3.10885 0.00000 0.00005 -0.00010 -0.00006 -3.10891 D101 0.03230 0.00000 -0.00002 -0.00010 -0.00012 0.03218 D102 0.00411 0.00000 0.00011 -0.00013 -0.00002 0.00409 D103 -3.13792 0.00000 0.00004 -0.00013 -0.00009 -3.13800 D104 0.00217 0.00000 0.00004 -0.00003 0.00001 0.00217 D105 3.13940 0.00000 0.00003 -0.00003 0.00000 3.13940 D106 -3.12747 0.00000 0.00007 0.00004 0.00011 -3.12736 D107 0.00977 0.00000 0.00006 0.00004 0.00010 0.00987 D108 0.00075 0.00000 0.00005 -0.00003 0.00001 0.00076 D109 3.13792 0.00000 0.00000 0.00002 0.00003 3.13795 D110 -3.13647 0.00000 0.00006 -0.00004 0.00002 -3.13645 D111 0.00070 0.00000 0.00001 0.00002 0.00004 0.00074 D112 -0.00118 0.00000 -0.00005 0.00002 -0.00004 -0.00122 D113 3.13588 0.00000 -0.00003 0.00003 0.00000 3.13588 D114 -3.13835 0.00000 -0.00001 -0.00004 -0.00005 -3.13840 D115 -0.00129 0.00000 0.00001 -0.00003 -0.00001 -0.00131 D116 -0.00129 0.00000 -0.00003 0.00007 0.00004 -0.00125 D117 3.14074 0.00000 0.00004 0.00007 0.00011 3.14085 D118 -3.13837 0.00000 -0.00005 0.00005 0.00000 -3.13836 D119 0.00367 0.00000 0.00002 0.00005 0.00007 0.00374 Item Value Threshold Converged? Maximum Force 0.000038 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.009540 0.001800 NO RMS Displacement 0.002254 0.001200 NO Predicted change in Energy=-5.647683D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.014060 0.040309 0.096621 2 6 0 -0.115868 0.032623 1.617072 3 6 0 1.034963 0.123218 2.412363 4 6 0 0.943502 0.102689 3.803840 5 6 0 -0.303551 -0.008276 4.422212 6 6 0 -1.455192 -0.099317 3.639945 7 6 0 -1.360224 -0.078474 2.247773 8 1 0 -2.262288 -0.155584 1.646003 9 1 0 -2.430250 -0.186837 4.111373 10 1 0 -0.376416 -0.022480 5.506287 11 1 0 1.845963 0.176966 4.404947 12 1 0 2.008920 0.219486 1.937509 13 6 0 0.930061 1.103358 -0.419914 14 6 0 1.689675 0.993482 -1.511795 15 6 0 1.759393 -0.212993 -2.413512 16 6 0 0.853587 -1.367651 -1.918544 17 6 0 0.381247 -1.374375 -0.451413 18 1 0 1.101943 -1.833251 0.227903 19 6 0 -0.873539 -2.229079 -0.538193 20 8 0 -1.375829 -2.143840 -1.842989 21 6 0 -0.460144 -1.514119 -2.676405 22 8 0 -0.733246 -1.208006 -3.801607 23 8 0 -1.444177 -2.855792 0.305034 24 1 0 1.377040 -2.316780 -2.099721 25 1 0 1.364914 0.081659 -3.396161 26 6 0 3.197848 -0.678886 -2.640794 27 6 0 4.124683 -0.733455 -1.591749 28 6 0 5.422105 -1.199352 -1.810465 29 6 0 5.813140 -1.615773 -3.084130 30 6 0 4.898677 -1.562351 -4.137475 31 6 0 3.602101 -1.096602 -3.915604 32 1 0 2.893744 -1.056476 -4.740373 33 1 0 5.194672 -1.879202 -5.134037 34 1 0 6.824161 -1.975319 -3.255331 35 1 0 6.128833 -1.232913 -0.985335 36 1 0 3.831018 -0.398286 -0.600196 37 1 0 2.315646 1.832847 -1.808932 38 1 0 0.938211 2.033744 0.144340 39 1 0 -1.016235 0.282078 -0.290633 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523875 0.000000 3 C 2.543616 1.401823 0.000000 4 C 3.829398 2.430869 1.394631 0.000000 5 C 4.335539 2.811709 2.418348 1.396366 0.000000 6 C 3.827727 2.429652 2.785202 2.412757 1.395172 7 C 2.540417 1.399481 2.409292 2.785913 2.418609 8 H 2.737423 2.154850 3.396601 3.872990 3.400836 9 H 4.691247 3.409702 3.871753 3.400089 2.156700 10 H 5.422152 3.898322 3.403761 2.157817 1.086614 11 H 4.694681 3.412017 2.151976 1.086868 2.157551 12 H 2.741062 2.156924 1.087817 2.152196 3.401933 13 C 1.512696 2.527796 2.998911 4.340693 5.118956 14 C 2.529478 3.738054 4.072471 5.441164 6.339473 15 C 3.083840 4.452251 4.891513 6.278598 7.143162 16 C 2.606924 3.924435 4.583922 5.908948 6.587265 17 C 1.567782 2.550568 3.297172 4.539276 5.107583 18 H 2.184703 2.625708 2.933279 4.069434 4.785204 19 C 2.508349 3.214737 4.228648 5.252812 5.464657 20 O 3.222888 4.277443 5.390685 6.504834 6.705457 21 C 3.210127 4.576559 5.550836 6.824798 7.258268 22 O 4.155924 5.593067 6.596374 7.897609 8.321970 23 O 3.236676 3.439301 4.411516 5.166746 5.134251 24 H 3.509266 4.643600 5.140964 6.394827 7.119634 25 H 3.755371 5.227583 5.818036 7.212354 7.994925 26 C 4.281009 5.442094 5.554803 6.872135 7.911736 27 C 4.536354 5.372679 5.129637 6.319133 7.503524 28 C 5.892846 6.628342 6.231250 7.298878 8.546816 29 C 6.842225 7.744136 7.487756 8.608752 9.815453 30 C 6.680650 7.797719 7.789082 9.026641 10.136398 31 C 5.519705 6.760839 6.936953 8.252046 9.271340 32 H 5.749328 7.117654 7.483874 8.840287 9.760859 33 H 7.627267 8.799681 8.846525 10.093859 11.182697 34 H 7.877793 8.714135 8.369075 9.419776 10.659184 35 H 6.366072 6.882616 6.271440 7.183850 8.492165 36 H 3.932245 4.547513 4.143115 5.290015 6.517005 37 H 3.503121 4.570620 4.730994 6.031536 7.005504 38 H 2.209725 2.698983 2.967052 4.137746 4.900205 39 H 1.101259 2.124201 3.396886 4.542847 4.775263 6 7 8 9 10 6 C 0.000000 7 C 1.395563 0.000000 8 H 2.151830 1.087103 0.000000 9 H 1.086574 2.151674 2.471282 0.000000 10 H 2.157057 3.404251 4.298375 2.488179 0.000000 11 H 3.399880 3.872761 4.959847 4.301690 2.488312 12 H 3.872983 3.396494 4.297542 4.959538 4.299367 13 C 4.859868 3.709271 4.005501 5.786956 6.172054 14 C 6.133908 4.958359 5.187490 7.070145 7.386094 15 C 6.854985 5.610498 5.714619 7.754219 8.204949 16 C 6.151091 4.890923 4.887103 6.966908 7.645293 17 C 4.662348 3.463768 3.587880 5.489424 6.155962 18 H 4.602988 3.636122 4.017913 5.501673 5.772848 19 C 4.725574 3.552967 3.316431 5.311551 6.453833 20 O 5.852259 4.582610 4.112424 6.355792 7.714328 21 C 6.548898 5.207567 4.876121 7.191448 8.317960 22 O 7.558247 6.185786 5.755173 8.157074 9.389872 23 O 4.326651 3.390395 3.123880 4.752250 6.018373 24 H 6.773658 5.603867 5.652072 7.590112 8.135710 25 H 7.582383 6.269451 6.215810 8.416557 9.071751 26 C 7.838007 6.710783 6.961577 8.803940 8.920827 27 C 7.675139 6.727194 7.184036 8.705834 8.434898 28 C 8.843882 7.982835 8.490378 9.887003 9.409715 29 C 10.017058 9.069158 9.472003 11.034971 10.707215 30 C 10.148910 9.063505 9.311661 11.119744 11.099547 31 C 9.146426 7.977999 8.136832 10.082127 10.283694 32 H 9.489948 8.239351 8.257243 10.366030 10.805421 33 H 11.152194 10.034959 10.224776 12.102939 12.153227 34 H 10.936722 10.043223 10.483228 11.962906 11.507730 35 H 8.955205 8.238428 8.859768 10.016417 9.269551 36 H 6.783229 5.929772 6.498668 7.838818 7.425151 37 H 6.902371 5.798450 6.070248 7.851921 8.012606 38 H 4.743162 3.764134 4.158286 5.658168 5.891246 39 H 3.973360 2.586858 2.344090 4.647255 5.840069 11 12 13 14 15 11 H 0.000000 12 H 2.473178 0.000000 13 C 4.997635 2.739089 0.000000 14 C 5.974861 3.549463 1.334650 0.000000 15 C 6.830149 4.379576 2.528835 1.507825 0.000000 16 C 6.584617 4.327001 2.890956 2.537605 1.548779 17 C 5.304365 3.301009 2.537982 2.905708 2.664193 18 H 4.694916 2.821186 3.012123 3.370816 3.167736 19 C 6.133464 4.520303 3.791055 4.231178 3.809692 20 O 7.402890 5.597678 4.229251 4.398840 3.726028 21 C 7.636979 5.512701 3.724998 3.502300 2.586192 22 O 8.713093 6.518793 4.420955 3.995039 3.021608 23 O 6.068931 4.903691 4.673053 5.285717 4.963642 24 H 6.982074 4.809485 3.836521 3.376572 2.161153 25 H 7.816507 5.374177 3.176636 2.118426 1.099106 26 C 7.225132 4.814715 3.640269 2.519135 1.529008 27 C 6.479336 4.223768 3.866871 2.986297 2.557493 28 C 7.301670 5.264052 5.235892 4.339212 3.840837 29 C 8.662486 6.561792 6.191622 5.126735 4.341702 30 C 9.236734 6.959243 6.056086 4.870747 3.827260 31 C 8.598695 6.207193 4.919296 3.715390 2.536260 32 H 9.287416 6.856026 5.214144 4.009467 2.722590 33 H 10.316680 8.034940 7.021789 5.801547 4.688139 34 H 9.385875 7.414129 7.228987 6.181961 5.428289 35 H 7.027508 5.256060 5.727573 4.994009 4.708708 36 H 5.415054 3.184593 3.271543 2.711713 2.759362 37 H 6.447855 4.090579 2.093172 1.088422 2.204630 38 H 4.735442 2.766479 1.088148 2.095143 3.502110 39 H 5.500154 3.757672 2.116432 3.052750 3.529280 16 17 18 19 20 16 C 0.000000 17 C 1.541305 0.000000 18 H 2.210361 1.091531 0.000000 19 C 2.372844 1.520703 2.155484 0.000000 20 O 2.361879 2.369783 3.244134 1.400732 0.000000 21 C 1.523711 2.382868 3.313151 2.292163 1.389104 22 O 2.467682 3.534625 4.471666 3.422300 2.263821 23 O 3.526837 2.469612 2.744861 1.195587 2.263967 24 H 1.098942 2.143980 2.393180 2.740650 2.770217 25 H 2.131973 3.429165 4.107295 4.303273 3.857053 26 C 2.547863 3.634602 3.735612 4.837377 4.868378 27 C 3.347995 3.965408 3.695625 5.322508 5.684007 28 C 4.572895 5.223783 4.818773 6.504932 6.863310 29 C 5.100718 6.041103 5.763006 7.181198 7.314407 30 C 4.617826 5.833486 5.791813 6.835044 6.706133 31 C 3.408232 4.738320 4.895109 5.720206 5.492925 32 H 3.495967 4.980850 5.338323 5.764176 5.273182 33 H 5.426426 6.734306 6.745587 7.620195 7.353401 34 H 6.148497 7.052250 6.700514 8.167118 8.322436 35 H 5.358849 5.774066 5.205956 7.086995 7.608240 36 H 3.397471 3.588287 3.192605 5.048614 5.630519 37 H 3.520344 3.983846 4.366011 5.318357 5.426065 38 H 3.978962 3.504341 3.871362 4.681875 5.172665 39 H 2.977907 2.173164 3.038120 2.527361 2.902446 21 22 23 24 25 21 C 0.000000 22 O 1.197651 0.000000 23 O 3.414292 4.481642 0.000000 24 H 2.086163 2.929011 3.746016 0.000000 25 H 2.528911 2.495976 5.497131 2.726429 0.000000 26 C 3.752305 4.132912 5.913139 2.508147 2.123360 27 C 4.775621 5.357998 6.254142 3.211619 3.396563 28 C 5.953973 6.469395 7.373259 4.206527 4.540509 29 C 6.287342 6.598198 8.105104 4.597767 4.771305 30 C 5.554640 5.653046 7.851157 4.138060 3.967342 31 C 4.267525 4.338277 6.809806 3.120443 2.581303 32 H 3.964589 3.749573 6.892838 3.295725 2.332290 33 H 6.176584 6.112781 8.637797 4.896209 4.640284 34 H 7.321815 7.615878 9.045266 5.578814 5.835613 35 H 6.808335 7.417557 7.851705 4.999617 5.498647 36 H 4.895897 5.633577 5.889521 3.457052 3.758915 37 H 4.433926 4.744817 6.370907 4.264381 2.547518 38 H 4.743346 5.373380 5.441430 4.914819 4.065447 39 H 3.037675 3.824574 3.222450 3.969209 3.918461 26 27 28 29 30 26 C 0.000000 27 C 1.400891 0.000000 28 C 2.430566 1.395779 0.000000 29 C 2.813193 2.420035 1.395900 0.000000 30 C 2.431745 2.786907 2.412617 1.395933 0.000000 31 C 1.401088 2.409412 2.784705 2.418590 1.395442 32 H 2.154828 3.396083 3.872646 3.402767 2.153870 33 H 3.412378 3.873682 3.400008 2.157317 1.086804 34 H 3.899813 3.405424 2.157666 1.086622 2.157825 35 H 3.411475 2.152630 1.086936 2.156660 3.399676 36 H 2.154920 1.087086 2.153605 3.403088 3.873924 37 H 2.789100 3.147331 4.341005 5.074601 4.860199 38 H 4.496809 4.563442 5.863402 6.892526 6.852089 39 H 4.919878 5.399375 6.779140 7.618780 7.292893 31 32 33 34 35 31 C 0.000000 32 H 1.087945 0.000000 33 H 2.152516 2.475100 0.000000 34 H 3.404376 4.300907 2.488777 0.000000 35 H 3.871619 4.959561 4.301404 2.487475 0.000000 36 H 3.395877 4.295668 4.960683 4.300660 2.474851 37 H 3.830758 4.156408 5.755382 6.076258 4.961612 38 H 5.777414 6.101965 7.828784 7.891435 6.236166 39 H 6.030771 6.072877 8.167316 8.680846 7.336880 36 37 38 39 36 H 0.000000 37 H 2.955563 0.000000 38 H 3.851940 2.398532 0.000000 39 H 4.904547 3.976373 2.660338 0.000000 Stoichiometry C20H16O3 Framework group C1[X(C20H16O3)] Deg. of freedom 111 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 -1.361949 0.234767 0.776849 2 6 0 -2.610518 -0.544374 0.381615 3 6 0 -2.533010 -1.907006 0.061721 4 6 0 -3.673133 -2.617384 -0.313082 5 6 0 -4.911028 -1.974057 -0.372950 6 6 0 -4.999151 -0.618034 -0.056813 7 6 0 -3.856362 0.089944 0.317882 8 1 0 -3.933311 1.147609 0.557083 9 1 0 -5.957543 -0.107972 -0.101125 10 1 0 -5.800464 -2.526790 -0.662983 11 1 0 -3.595110 -3.674142 -0.554862 12 1 0 -1.573581 -2.416867 0.115433 13 6 0 -0.494536 -0.514257 1.764172 14 6 0 0.837241 -0.449231 1.822780 15 6 0 1.716479 0.363540 0.906331 16 6 0 0.899541 1.122329 -0.168641 17 6 0 -0.535537 0.658363 -0.486302 18 1 0 -0.571856 -0.145106 -1.224245 19 6 0 -1.146107 1.926194 -1.062797 20 8 0 -0.446137 3.025613 -0.549601 21 6 0 0.698708 2.605739 0.115715 22 8 0 1.375278 3.361854 0.752040 23 8 0 -2.086602 2.073949 -1.786031 24 1 0 1.467332 1.102218 -1.109323 25 1 0 2.208347 1.135889 1.514258 26 6 0 2.830263 -0.477849 0.282298 27 6 0 2.587807 -1.768603 -0.205211 28 6 0 3.608114 -2.506241 -0.807759 29 6 0 4.888629 -1.964026 -0.929504 30 6 0 5.142181 -0.680028 -0.444024 31 6 0 4.119948 0.055219 0.157401 32 1 0 4.323384 1.055189 0.534622 33 1 0 6.136984 -0.250757 -0.529087 34 1 0 5.683920 -2.539436 -1.395510 35 1 0 3.402673 -3.507102 -1.178572 36 1 0 1.596335 -2.202249 -0.101821 37 1 0 1.362188 -1.011245 2.592996 38 1 0 -1.032129 -1.114563 2.495399 39 1 0 -1.702966 1.153973 1.278386 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4263415 0.1753337 0.1400000 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1814.6830033869 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 4.41D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/246454/Gau-26976.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000244 0.000017 -0.000002 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) = -997.438258329 A.U. after 8 cycles NFock= 8 Conv=0.30D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000011498 0.000018794 0.000002966 2 6 -0.000002336 -0.000004533 0.000010471 3 6 -0.000008186 -0.000000493 0.000001339 4 6 -0.000003340 -0.000003705 -0.000003465 5 6 -0.000002919 -0.000001840 -0.000003016 6 6 0.000005952 -0.000000024 -0.000001862 7 6 0.000003476 -0.000000165 0.000000174 8 1 0.000002025 0.000005160 0.000003080 9 1 0.000002360 0.000001462 -0.000003556 10 1 0.000000714 -0.000002654 -0.000003882 11 1 -0.000003614 -0.000004017 -0.000001119 12 1 -0.000002723 -0.000002757 0.000002373 13 6 -0.000003818 -0.000008133 0.000006593 14 6 0.000007324 0.000006345 0.000003005 15 6 0.000020156 0.000008593 -0.000011815 16 6 -0.000013623 -0.000016943 0.000025730 17 6 0.000000907 -0.000003848 -0.000011820 18 1 -0.000010239 0.000003508 0.000000975 19 6 -0.000003919 0.000006688 -0.000024954 20 8 0.000011525 0.000002764 0.000017653 21 6 -0.000001336 0.000011616 -0.000014542 22 8 -0.000001735 0.000003234 0.000002999 23 8 -0.000007774 -0.000002362 0.000004312 24 1 -0.000000596 0.000008632 -0.000001299 25 1 0.000003817 -0.000002741 0.000002881 26 6 -0.000007269 -0.000007397 -0.000039283 27 6 0.000016098 -0.000011262 0.000004577 28 6 -0.000018022 0.000003705 0.000011064 29 6 -0.000007118 -0.000003796 -0.000016366 30 6 0.000014630 -0.000003506 0.000009773 31 6 -0.000004823 0.000015877 0.000022424 32 1 0.000002856 -0.000002274 0.000002381 33 1 -0.000002461 0.000001041 0.000003189 34 1 -0.000004671 -0.000002946 0.000001135 35 1 -0.000003238 -0.000005373 -0.000002486 36 1 0.000003366 -0.000001539 -0.000000963 37 1 0.000001961 -0.000003470 0.000001308 38 1 0.000005005 -0.000000819 -0.000002321 39 1 0.000000090 -0.000000820 0.000002346 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039283 RMS 0.000008785 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 0.000025764 RMS 0.000004249 Search for a local minimum. Step number 12 out of a maximum of 234 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 4 5 6 7 8 9 10 11 12 DE= -4.26D-07 DEPred=-5.65D-08 R= 7.54D+00 Trust test= 7.54D+00 RLast= 8.54D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00096 0.00229 0.00432 0.00598 0.01148 Eigenvalues --- 0.01267 0.01362 0.01769 0.01878 0.01890 Eigenvalues --- 0.02096 0.02792 0.02808 0.02830 0.02833 Eigenvalues --- 0.02836 0.02844 0.02848 0.02854 0.02859 Eigenvalues --- 0.02860 0.02861 0.02864 0.02866 0.02867 Eigenvalues --- 0.02868 0.02878 0.03232 0.03528 0.03967 Eigenvalues --- 0.04080 0.04426 0.05118 0.05438 0.05657 Eigenvalues --- 0.05837 0.06197 0.06402 0.06488 0.07602 Eigenvalues --- 0.09598 0.14324 0.15838 0.15966 0.15977 Eigenvalues --- 0.15982 0.16000 0.16000 0.16000 0.16000 Eigenvalues --- 0.16002 0.16007 0.16019 0.16044 0.16191 Eigenvalues --- 0.16958 0.18524 0.21136 0.21983 0.21989 Eigenvalues --- 0.22001 0.22015 0.23092 0.23467 0.23583 Eigenvalues --- 0.23808 0.24027 0.25067 0.25289 0.25999 Eigenvalues --- 0.27418 0.27511 0.29396 0.30319 0.30511 Eigenvalues --- 0.30727 0.30886 0.31709 0.31816 0.31962 Eigenvalues --- 0.32149 0.32259 0.33225 0.33228 0.33235 Eigenvalues --- 0.33250 0.33261 0.33264 0.33278 0.33302 Eigenvalues --- 0.33306 0.33331 0.33499 0.35239 0.44696 Eigenvalues --- 0.47369 0.50414 0.50432 0.50570 0.50684 Eigenvalues --- 0.54736 0.55710 0.56209 0.56491 0.56640 Eigenvalues --- 0.56760 0.56779 0.57172 0.58695 0.98942 Eigenvalues --- 0.99250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-7.58280508D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.55396 -0.61667 0.02094 0.03891 0.00287 Iteration 1 RMS(Cart)= 0.00102947 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000034 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87971 0.00000 -0.00004 0.00003 -0.00001 2.87970 R2 2.85858 0.00000 0.00000 -0.00001 -0.00001 2.85857 R3 2.96268 0.00000 -0.00001 0.00001 0.00000 2.96268 R4 2.08108 0.00000 -0.00001 0.00000 0.00000 2.08108 R5 2.64906 -0.00001 -0.00001 0.00000 -0.00001 2.64905 R6 2.64464 -0.00001 -0.00004 0.00001 -0.00003 2.64461 R7 2.63547 -0.00001 -0.00005 0.00001 -0.00003 2.63544 R8 2.05568 0.00000 0.00000 0.00000 -0.00001 2.05567 R9 2.63875 -0.00001 -0.00001 0.00000 -0.00001 2.63874 R10 2.05388 0.00000 -0.00001 0.00000 -0.00001 2.05388 R11 2.63649 -0.00001 -0.00004 0.00001 -0.00003 2.63646 R12 2.05340 0.00000 -0.00001 0.00000 -0.00001 2.05339 R13 2.63723 -0.00001 -0.00002 0.00001 -0.00001 2.63722 R14 2.05333 0.00000 -0.00001 0.00000 -0.00001 2.05332 R15 2.05433 0.00000 0.00000 0.00000 -0.00001 2.05432 R16 2.52212 0.00000 0.00000 0.00001 0.00001 2.52213 R17 2.05630 0.00000 -0.00001 0.00000 -0.00001 2.05629 R18 2.84938 0.00000 0.00003 0.00000 0.00003 2.84940 R19 2.05682 0.00000 -0.00001 0.00000 -0.00001 2.05681 R20 2.92677 0.00002 0.00006 0.00005 0.00011 2.92688 R21 2.07701 0.00000 -0.00001 0.00000 -0.00001 2.07700 R22 2.88941 -0.00001 -0.00002 -0.00004 -0.00005 2.88935 R23 2.91264 0.00000 -0.00003 0.00000 -0.00002 2.91262 R24 2.87940 0.00000 -0.00002 0.00001 -0.00001 2.87939 R25 2.07670 -0.00001 -0.00001 -0.00001 -0.00002 2.07668 R26 2.06270 -0.00001 0.00000 -0.00001 -0.00001 2.06268 R27 2.87371 0.00000 -0.00002 0.00002 0.00000 2.87371 R28 2.64700 -0.00002 -0.00002 -0.00004 -0.00006 2.64694 R29 2.25933 0.00001 0.00001 0.00001 0.00002 2.25935 R30 2.62503 0.00000 0.00006 -0.00002 0.00005 2.62507 R31 2.26323 0.00000 -0.00001 0.00000 -0.00001 2.26322 R32 2.64730 0.00001 -0.00001 0.00003 0.00001 2.64731 R33 2.64767 -0.00003 -0.00005 -0.00002 -0.00006 2.64761 R34 2.63764 -0.00002 -0.00003 -0.00001 -0.00005 2.63760 R35 2.05429 0.00000 0.00000 0.00001 0.00000 2.05430 R36 2.63787 0.00000 -0.00002 0.00003 0.00001 2.63787 R37 2.05401 0.00000 -0.00001 0.00000 -0.00001 2.05400 R38 2.63793 -0.00002 -0.00003 -0.00001 -0.00004 2.63789 R39 2.05342 0.00000 -0.00001 0.00000 -0.00001 2.05341 R40 2.63700 0.00000 -0.00002 0.00003 0.00000 2.63701 R41 2.05376 0.00000 -0.00001 0.00000 -0.00001 2.05375 R42 2.05592 0.00000 -0.00001 0.00000 -0.00001 2.05591 A1 1.96702 0.00001 0.00002 0.00003 0.00005 1.96707 A2 1.94021 0.00000 -0.00003 0.00000 -0.00003 1.94018 A3 1.86624 0.00000 0.00003 -0.00001 0.00002 1.86626 A4 1.93627 0.00000 -0.00007 -0.00001 -0.00008 1.93619 A5 1.86881 0.00000 0.00006 0.00001 0.00007 1.86888 A6 1.88035 0.00000 -0.00001 -0.00002 -0.00003 1.88032 A7 2.10700 0.00000 -0.00002 -0.00001 -0.00003 2.10697 A8 2.10535 0.00000 0.00002 0.00001 0.00004 2.10539 A9 2.07078 0.00000 0.00000 0.00000 0.00000 2.07077 A10 2.10744 0.00000 0.00000 0.00001 0.00001 2.10745 A11 2.08644 0.00000 -0.00001 0.00000 -0.00001 2.08643 A12 2.08927 0.00000 0.00001 -0.00001 0.00000 2.08927 A13 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A14 2.09019 0.00000 0.00001 0.00000 0.00001 2.09020 A15 2.09677 0.00000 -0.00001 0.00000 -0.00001 2.09676 A16 2.08756 0.00000 0.00000 0.00000 -0.00001 2.08755 A17 2.09755 0.00000 -0.00001 0.00000 -0.00001 2.09754 A18 2.09807 0.00000 0.00002 0.00000 0.00002 2.09809 A19 2.09692 0.00000 0.00000 0.00000 0.00001 2.09693 A20 2.09754 0.00000 0.00001 0.00000 0.00001 2.09755 A21 2.08872 0.00000 -0.00001 0.00000 -0.00002 2.08871 A22 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A23 2.08745 0.00000 0.00002 0.00000 0.00002 2.08747 A24 2.08827 0.00000 -0.00002 0.00000 -0.00002 2.08825 A25 2.18551 0.00000 -0.00003 0.00001 -0.00002 2.18549 A26 2.01360 0.00000 0.00004 0.00001 0.00005 2.01365 A27 2.08329 -0.00001 0.00000 -0.00002 -0.00003 2.08326 A28 2.19129 0.00000 0.00001 0.00000 0.00001 2.19130 A29 2.07965 0.00000 0.00003 -0.00001 0.00002 2.07967 A30 2.01219 0.00000 -0.00003 0.00000 -0.00003 2.01216 A31 1.95883 -0.00001 0.00000 -0.00001 -0.00001 1.95882 A32 1.87922 0.00000 -0.00003 0.00004 0.00001 1.87924 A33 1.95649 0.00000 -0.00001 -0.00005 -0.00006 1.95643 A34 1.85009 0.00000 -0.00003 0.00002 -0.00001 1.85009 A35 1.95040 0.00001 0.00007 0.00002 0.00008 1.95049 A36 1.86131 0.00000 -0.00002 -0.00001 -0.00003 1.86128 A37 2.07909 0.00000 0.00005 0.00002 0.00007 2.07916 A38 2.00090 0.00000 -0.00009 -0.00002 -0.00011 2.00079 A39 1.88875 0.00000 -0.00005 0.00001 -0.00004 1.88872 A40 1.78114 0.00000 0.00005 -0.00002 0.00003 1.78118 A41 1.87458 0.00000 0.00000 0.00002 0.00001 1.87460 A42 1.81900 0.00000 0.00004 -0.00001 0.00003 1.81903 A43 1.98895 0.00000 0.00003 0.00001 0.00003 1.98898 A44 1.90527 0.00000 -0.00009 -0.00001 -0.00010 1.90517 A45 1.89553 0.00000 0.00008 0.00002 0.00010 1.89563 A46 1.97349 0.00000 0.00003 -0.00001 0.00002 1.97351 A47 1.77317 0.00000 0.00001 0.00002 0.00003 1.77321 A48 1.92201 0.00000 -0.00005 -0.00003 -0.00008 1.92193 A49 1.89109 0.00000 0.00005 -0.00002 0.00003 1.89111 A50 2.27601 0.00000 -0.00003 -0.00001 -0.00003 2.27598 A51 2.11499 0.00000 -0.00002 0.00003 0.00001 2.11499 A52 1.92845 0.00001 -0.00002 0.00004 0.00002 1.92847 A53 1.88969 -0.00001 0.00000 -0.00001 -0.00001 1.88968 A54 2.26442 0.00001 0.00004 -0.00001 0.00003 2.26445 A55 2.12848 0.00000 -0.00004 0.00002 -0.00002 2.12846 A56 2.12114 -0.00001 -0.00007 -0.00003 -0.00009 2.12104 A57 2.09155 0.00001 0.00007 0.00002 0.00009 2.09164 A58 2.07013 0.00000 -0.00001 0.00001 0.00000 2.07014 A59 2.10673 0.00000 0.00001 -0.00001 0.00001 2.10673 A60 2.08552 0.00000 0.00001 0.00000 0.00002 2.08554 A61 2.09087 0.00000 -0.00002 0.00000 -0.00002 2.09085 A62 2.09780 0.00000 -0.00001 0.00000 -0.00001 2.09779 A63 2.08948 0.00000 0.00001 0.00000 0.00000 2.08948 A64 2.09590 0.00000 0.00000 0.00000 0.00000 2.09591 A65 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A66 2.09799 0.00000 0.00001 0.00000 0.00001 2.09799 A67 2.09820 0.00000 0.00000 0.00000 0.00000 2.09819 A68 2.09610 0.00000 0.00001 0.00000 0.00001 2.09611 A69 2.09711 0.00000 -0.00001 0.00001 0.00000 2.09712 A70 2.08997 0.00000 0.00000 -0.00001 -0.00001 2.08995 A71 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A72 2.08394 0.00000 -0.00001 0.00001 0.00001 2.08395 A73 2.09064 0.00000 0.00001 -0.00001 -0.00001 2.09063 D1 -0.78455 0.00000 0.00005 0.00004 0.00010 -0.78446 D2 2.36818 0.00000 0.00005 0.00007 0.00012 2.36829 D3 1.40180 0.00000 -0.00004 0.00005 0.00001 1.40181 D4 -1.72866 0.00000 -0.00004 0.00007 0.00003 -1.72862 D5 -2.83337 0.00000 -0.00005 0.00003 -0.00003 -2.83340 D6 0.31936 0.00000 -0.00006 0.00005 -0.00001 0.31935 D7 2.56377 0.00000 0.00031 0.00009 0.00039 2.56416 D8 -0.62098 0.00000 0.00031 0.00005 0.00036 -0.62062 D9 0.37527 0.00000 0.00038 0.00007 0.00045 0.37572 D10 -2.80948 0.00000 0.00038 0.00003 0.00042 -2.80906 D11 -1.67212 0.00000 0.00039 0.00009 0.00049 -1.67163 D12 1.42632 0.00000 0.00040 0.00006 0.00045 1.42677 D13 -2.88188 0.00000 -0.00021 -0.00006 -0.00026 -2.88214 D14 -0.65699 0.00000 -0.00022 -0.00007 -0.00029 -0.65728 D15 1.43891 0.00000 -0.00029 -0.00010 -0.00038 1.43853 D16 -0.67842 0.00000 -0.00025 -0.00003 -0.00027 -0.67870 D17 1.54646 0.00000 -0.00027 -0.00004 -0.00030 1.54616 D18 -2.64082 0.00000 -0.00033 -0.00007 -0.00040 -2.64122 D19 1.36190 0.00000 -0.00022 -0.00003 -0.00025 1.36165 D20 -2.69640 0.00000 -0.00023 -0.00004 -0.00028 -2.69668 D21 -0.60050 0.00000 -0.00030 -0.00008 -0.00037 -0.60087 D22 -3.13026 0.00000 0.00002 0.00002 0.00005 -3.13021 D23 0.02090 0.00000 0.00000 0.00003 0.00003 0.02092 D24 0.00042 0.00000 0.00003 0.00000 0.00002 0.00044 D25 -3.13161 0.00000 0.00000 0.00001 0.00001 -3.13161 D26 3.13026 0.00000 -0.00002 -0.00003 -0.00005 3.13021 D27 -0.00468 0.00000 -0.00001 -0.00004 -0.00005 -0.00473 D28 -0.00043 0.00000 -0.00002 -0.00001 -0.00003 -0.00045 D29 -3.13537 0.00000 -0.00002 -0.00002 -0.00003 -3.13540 D30 -0.00063 0.00000 -0.00001 0.00001 -0.00001 -0.00064 D31 -3.13840 0.00000 -0.00003 0.00002 -0.00002 -3.13841 D32 3.13139 0.00000 0.00001 0.00000 0.00001 3.13140 D33 -0.00638 0.00000 -0.00001 0.00001 0.00000 -0.00638 D34 0.00084 0.00000 0.00000 -0.00001 -0.00001 0.00083 D35 -3.13955 0.00000 0.00002 -0.00002 0.00000 -3.13955 D36 3.13859 0.00000 0.00001 -0.00002 0.00000 3.13859 D37 -0.00180 0.00000 0.00004 -0.00003 0.00001 -0.00179 D38 -0.00085 0.00000 0.00001 0.00000 0.00001 -0.00084 D39 3.14068 0.00000 0.00003 -0.00001 0.00002 3.14070 D40 3.13954 0.00000 -0.00002 0.00002 0.00000 3.13954 D41 -0.00211 0.00000 0.00000 0.00001 0.00001 -0.00210 D42 0.00065 0.00000 0.00000 0.00001 0.00001 0.00066 D43 3.13558 0.00000 0.00000 0.00002 0.00001 3.13560 D44 -3.14088 0.00000 -0.00002 0.00002 0.00000 -3.14088 D45 -0.00595 0.00000 -0.00002 0.00003 0.00001 -0.00594 D46 -0.01657 0.00000 0.00006 0.00000 0.00006 -0.01651 D47 3.11314 0.00000 -0.00003 -0.00003 -0.00006 3.11309 D48 -3.11343 0.00000 0.00006 0.00003 0.00009 -3.11333 D49 0.01629 0.00000 -0.00003 0.00001 -0.00003 0.01627 D50 -0.02101 0.00000 -0.00061 -0.00011 -0.00072 -0.02173 D51 2.00850 0.00000 -0.00066 -0.00007 -0.00073 2.00777 D52 -2.23284 -0.00001 -0.00070 -0.00008 -0.00078 -2.23362 D53 3.13205 0.00000 -0.00053 -0.00008 -0.00061 3.13144 D54 -1.12162 0.00000 -0.00057 -0.00004 -0.00061 -1.12223 D55 0.92022 0.00000 -0.00061 -0.00006 -0.00067 0.91955 D56 -0.33352 0.00000 0.00071 0.00014 0.00085 -0.33267 D57 1.78243 0.00000 0.00075 0.00011 0.00085 1.78328 D58 -2.47934 0.00000 0.00072 0.00009 0.00081 -2.47854 D59 -2.38050 0.00000 0.00075 0.00009 0.00084 -2.37966 D60 -0.26455 0.00000 0.00079 0.00005 0.00084 -0.26371 D61 1.75686 0.00000 0.00076 0.00004 0.00080 1.75766 D62 1.88158 0.00000 0.00075 0.00008 0.00083 1.88241 D63 -2.28566 0.00000 0.00079 0.00005 0.00084 -2.28482 D64 -0.26425 0.00000 0.00076 0.00003 0.00079 -0.26345 D65 0.74072 0.00000 0.00053 0.00020 0.00073 0.74145 D66 -2.43032 0.00000 0.00060 0.00024 0.00084 -2.42949 D67 -1.47565 0.00000 0.00048 0.00024 0.00072 -1.47493 D68 1.63650 0.00000 0.00055 0.00028 0.00082 1.63732 D69 2.79328 0.00000 0.00048 0.00022 0.00070 2.79398 D70 -0.37776 0.00000 0.00055 0.00025 0.00080 -0.37695 D71 0.69884 0.00000 -0.00030 -0.00008 -0.00038 0.69847 D72 -1.49036 0.00000 -0.00022 -0.00007 -0.00029 -1.49065 D73 2.73370 0.00000 -0.00019 -0.00004 -0.00022 2.73348 D74 -1.52425 0.00000 -0.00026 -0.00004 -0.00031 -1.52456 D75 2.56973 0.00000 -0.00018 -0.00003 -0.00022 2.56951 D76 0.51061 0.00000 -0.00015 0.00000 -0.00015 0.51046 D77 2.85164 0.00000 -0.00033 -0.00003 -0.00036 2.85128 D78 0.66243 0.00000 -0.00025 -0.00002 -0.00027 0.66216 D79 -1.39669 0.00000 -0.00022 0.00001 -0.00021 -1.39689 D80 -2.71156 0.00000 0.00007 -0.00001 0.00006 -2.71150 D81 0.46715 0.00000 0.00004 -0.00003 0.00001 0.46716 D82 -0.43913 0.00000 0.00012 -0.00002 0.00010 -0.43903 D83 2.73959 0.00000 0.00009 -0.00003 0.00005 2.73964 D84 1.51031 0.00000 0.00015 -0.00001 0.00014 1.51044 D85 -1.59417 0.00000 0.00012 -0.00002 0.00009 -1.59407 D86 1.65967 0.00000 0.00021 0.00006 0.00027 1.65994 D87 -1.43081 0.00000 0.00020 0.00003 0.00023 -1.43058 D88 -0.44221 0.00000 0.00014 0.00003 0.00017 -0.44204 D89 2.75049 0.00000 0.00012 0.00000 0.00013 2.75062 D90 -2.53805 0.00000 0.00012 0.00004 0.00016 -2.53789 D91 0.65466 0.00000 0.00011 0.00001 0.00012 0.65478 D92 0.18014 0.00000 -0.00007 -0.00005 -0.00012 0.18002 D93 -3.00694 0.00000 -0.00005 -0.00003 -0.00008 -3.00703 D94 0.17184 0.00000 -0.00004 0.00005 0.00001 0.17185 D95 -3.00339 0.00000 -0.00001 0.00006 0.00005 -3.00334 D96 3.10794 0.00000 0.00005 0.00004 0.00009 3.10803 D97 -0.04568 0.00000 -0.00003 0.00005 0.00001 -0.04566 D98 -0.00455 0.00000 -0.00002 0.00000 -0.00002 -0.00457 D99 3.12501 0.00000 -0.00010 0.00001 -0.00009 3.12492 D100 -3.10891 0.00000 -0.00007 -0.00004 -0.00011 -3.10901 D101 0.03218 0.00000 -0.00011 -0.00007 -0.00018 0.03200 D102 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D103 -3.13800 0.00000 -0.00004 -0.00003 -0.00007 -3.13808 D104 0.00217 0.00000 0.00002 0.00001 0.00002 0.00220 D105 3.13940 0.00000 -0.00001 0.00001 0.00000 3.13940 D106 -3.12736 0.00000 0.00010 0.00000 0.00010 -3.12726 D107 0.00987 0.00000 0.00008 0.00000 0.00008 0.00995 D108 0.00076 0.00000 0.00000 -0.00001 -0.00001 0.00075 D109 3.13795 0.00000 0.00001 -0.00001 0.00000 3.13795 D110 -3.13645 0.00000 0.00002 -0.00001 0.00001 -3.13644 D111 0.00074 0.00000 0.00003 -0.00001 0.00002 0.00076 D112 -0.00122 0.00000 -0.00002 0.00001 -0.00001 -0.00123 D113 3.13588 0.00000 0.00000 0.00001 0.00001 3.13589 D114 -3.13840 0.00000 -0.00003 0.00001 -0.00002 -3.13842 D115 -0.00131 0.00000 -0.00001 0.00000 -0.00001 -0.00131 D116 -0.00125 0.00000 0.00002 0.00000 0.00002 -0.00123 D117 3.14085 0.00000 0.00006 0.00003 0.00009 3.14094 D118 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D119 0.00374 0.00000 0.00004 0.00004 0.00007 0.00381 Item Value Threshold Converged? Maximum Force 0.000026 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.004075 0.001800 NO RMS Displacement 0.001029 0.001200 YES Predicted change in Energy=-1.878475D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013805 0.040401 0.096926 2 6 0 -0.116212 0.032895 1.617333 3 6 0 1.034339 0.123398 2.413029 4 6 0 0.942384 0.102983 3.804458 5 6 0 -0.304899 -0.007768 4.422395 6 6 0 -1.456258 -0.098694 3.639728 7 6 0 -1.360795 -0.077965 2.247593 8 1 0 -2.262666 -0.154971 1.645527 9 1 0 -2.431499 -0.186029 4.110800 10 1 0 -0.378136 -0.021884 5.506441 11 1 0 1.844635 0.177171 4.405884 12 1 0 2.008472 0.219489 1.938509 13 6 0 0.930770 1.103137 -0.419414 14 6 0 1.690425 0.993057 -1.511250 15 6 0 1.759685 -0.213341 -2.413131 16 6 0 0.854072 -1.368074 -1.917804 17 6 0 0.381486 -1.374420 -0.450764 18 1 0 1.102048 -1.833115 0.228808 19 6 0 -0.873241 -2.229217 -0.537470 20 8 0 -1.375242 -2.144594 -1.842381 21 6 0 -0.459472 -1.515056 -2.675883 22 8 0 -0.732427 -1.209420 -3.801244 23 8 0 -1.444007 -2.855610 0.305921 24 1 0 1.377798 -2.317117 -2.098582 25 1 0 1.364726 0.081398 -3.395555 26 6 0 3.198030 -0.679102 -2.641184 27 6 0 4.125078 -0.734482 -1.592361 28 6 0 5.422458 -1.200129 -1.811699 29 6 0 5.813270 -1.615467 -3.085789 30 6 0 4.898611 -1.561216 -4.138894 31 6 0 3.602048 -1.095731 -3.916387 32 1 0 2.893515 -1.055036 -4.740970 33 1 0 5.194420 -1.877221 -5.135775 34 1 0 6.824269 -1.974826 -3.257487 35 1 0 6.129345 -1.234330 -0.986738 36 1 0 3.831629 -0.400070 -0.600486 37 1 0 2.316716 1.832204 -1.808310 38 1 0 0.939246 2.033486 0.144886 39 1 0 -1.015788 0.282253 -0.290766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523871 0.000000 3 C 2.543586 1.401817 0.000000 4 C 3.829361 2.430854 1.394613 0.000000 5 C 4.335520 2.811694 2.418328 1.396361 0.000000 6 C 3.827723 2.429633 2.785173 2.412736 1.395157 7 C 2.540425 1.399465 2.409270 2.785894 2.418596 8 H 2.737464 2.154843 3.396585 3.872966 3.400811 9 H 4.691237 3.409671 3.871719 3.400068 2.156687 10 H 5.422128 3.898302 3.403732 2.157802 1.086609 11 H 4.694638 3.412001 2.151962 1.086864 2.157538 12 H 2.741004 2.156909 1.087813 2.152181 3.401914 13 C 1.512691 2.527831 2.998891 4.340684 5.118994 14 C 2.529463 3.738166 4.072680 5.441374 6.339645 15 C 3.083835 4.452445 4.891967 6.279049 7.143471 16 C 2.606943 3.924457 4.584005 5.908984 6.587242 17 C 1.567781 2.550542 3.297118 4.539189 5.107498 18 H 2.184624 2.625672 2.933147 4.069305 4.785139 19 C 2.508436 3.214563 4.228368 5.252427 5.464256 20 O 3.223140 4.277411 5.390583 6.504598 6.705153 21 C 3.210380 4.576646 5.550949 6.824813 7.258192 22 O 4.156224 5.593214 6.596594 7.897727 8.321957 23 O 3.236671 3.438939 4.410963 5.166033 5.133530 24 H 3.509232 4.643560 5.140886 6.394713 7.119529 25 H 3.754923 5.227292 5.818124 7.212421 7.994744 26 C 4.281450 5.442988 5.556135 6.873566 7.912986 27 C 4.537013 5.373970 5.131450 6.321119 7.505337 28 C 5.893617 6.629893 6.233430 7.301396 8.549168 29 C 6.842980 7.745658 7.489916 8.611278 9.817816 30 C 6.681256 7.798962 7.790907 9.028740 10.138313 31 C 5.520133 6.761754 6.938366 8.253616 9.272711 32 H 5.749585 7.118292 7.484982 8.841508 9.761858 33 H 7.627846 8.800899 8.848344 10.095979 11.184631 34 H 7.878609 8.715796 8.371415 9.422576 10.661845 35 H 6.366911 6.884332 6.273829 7.186691 8.494861 36 H 3.932907 4.548806 4.144891 5.291912 6.518749 37 H 3.503114 4.570742 4.731196 6.031762 7.005715 38 H 2.209750 2.698974 2.966809 4.137550 4.900173 39 H 1.101258 2.124208 3.396876 4.542845 4.775286 6 7 8 9 10 6 C 0.000000 7 C 1.395559 0.000000 8 H 2.151813 1.087099 0.000000 9 H 1.086569 2.151657 2.471244 0.000000 10 H 2.157050 3.404241 4.298351 2.488183 0.000000 11 H 3.399852 3.872738 4.959820 4.301664 2.488284 12 H 3.872950 3.396465 4.297520 4.959500 4.299337 13 C 4.859932 3.709339 4.005602 5.787024 6.172087 14 C 6.134012 4.958420 5.187497 7.070216 7.386274 15 C 6.855110 5.610532 5.714492 7.754254 8.205276 16 C 6.151025 4.890864 4.887023 6.966799 7.645258 17 C 4.662285 3.463736 3.587900 5.489356 6.155864 18 H 4.602990 3.636157 4.018029 5.501701 5.772773 19 C 4.725253 3.552769 3.316394 5.311234 6.453394 20 O 5.851990 4.582472 4.112374 6.355473 7.713968 21 C 6.548787 5.207517 4.876056 7.191264 8.317849 22 O 7.558154 6.185746 5.755067 8.156875 9.389822 23 O 4.326084 3.390034 3.123811 4.751728 6.017599 24 H 6.773586 5.603832 5.652097 7.590040 8.135587 25 H 7.581925 6.268889 6.215009 8.415950 9.071591 26 C 7.838949 6.711512 6.962026 8.804773 8.922146 27 C 7.676607 6.728377 7.184916 8.707213 8.436808 28 C 8.845787 7.984337 8.491519 9.888835 9.412244 29 C 10.018943 9.070617 9.473074 11.036776 10.709782 30 C 10.150384 9.064625 9.312408 11.121112 11.101626 31 C 9.147427 7.978741 8.137246 10.083005 10.285169 32 H 9.490586 8.239772 8.257339 10.366523 10.806505 33 H 11.153660 10.036049 10.225474 12.104294 12.155345 34 H 10.938856 10.044862 10.484455 11.964978 11.510650 35 H 8.957412 8.240162 8.861133 10.018577 9.272470 36 H 6.784688 5.930984 6.499621 7.840205 7.426958 37 H 6.902522 5.798550 6.070304 7.852049 8.012830 38 H 4.743264 3.764278 4.158546 5.658326 5.891206 39 H 3.973401 2.586900 2.344162 4.647291 5.840095 11 12 13 14 15 11 H 0.000000 12 H 2.473170 0.000000 13 C 4.997606 2.738992 0.000000 14 C 5.975109 3.549704 1.334653 0.000000 15 C 6.830716 4.380184 2.528858 1.507840 0.000000 16 C 6.584681 4.327141 2.891010 2.537659 1.548837 17 C 5.304269 3.300948 2.537910 2.905667 2.664287 18 H 4.694747 2.820969 3.011827 3.370643 3.167964 19 C 6.133049 4.520055 3.791170 4.231273 3.809746 20 O 7.402636 5.597638 4.229691 4.399183 3.726026 21 C 7.637013 5.512895 3.725501 3.502721 2.586148 22 O 8.713256 6.519131 4.421642 3.995646 3.021532 23 O 6.068165 4.903182 4.673045 5.285736 4.963716 24 H 6.981940 4.809389 3.836349 3.376380 2.161170 25 H 7.816772 5.374543 3.176426 2.118444 1.099099 26 C 7.226760 4.816234 3.640482 2.519076 1.528979 27 C 6.481549 4.225769 3.867331 2.986387 2.557408 28 C 7.304527 5.266373 5.236293 4.339172 3.840752 29 C 8.665378 6.564078 6.191864 5.126541 4.341656 30 C 9.239156 6.961225 6.056160 4.870450 3.827255 31 C 8.600522 6.208792 4.919306 3.715107 2.536275 32 H 9.288888 6.857344 5.214013 4.009140 2.722656 33 H 10.319149 8.036912 7.021774 5.801177 4.688143 34 H 9.389095 7.416556 7.229235 6.181749 5.428238 35 H 7.030750 5.258541 5.728070 4.994034 4.708603 36 H 5.417111 3.186574 3.272217 2.712020 2.759258 37 H 6.448116 4.090784 2.093183 1.088418 2.204619 38 H 4.735160 2.766029 1.088144 2.095125 3.502114 39 H 5.500144 3.757627 2.116481 3.052607 3.528923 16 17 18 19 20 16 C 0.000000 17 C 1.541293 0.000000 18 H 2.210361 1.091526 0.000000 19 C 2.372867 1.520702 2.155422 0.000000 20 O 2.361888 2.369781 3.244043 1.400700 0.000000 21 C 1.523708 2.382886 3.313116 2.292170 1.389129 22 O 2.467691 3.534649 4.471645 3.422285 2.263825 23 O 3.526880 2.469599 2.744784 1.195596 2.263951 24 H 1.098932 2.143973 2.393123 2.740798 2.770313 25 H 2.132014 3.428989 4.107355 4.303032 3.856788 26 C 2.547960 3.635152 3.736541 4.837738 4.868323 27 C 3.347661 3.965760 3.696263 5.322614 5.683701 28 C 4.572704 5.224359 4.819780 6.505268 6.863067 29 C 5.100886 6.041998 5.764506 7.181925 7.314421 30 C 4.618316 5.834520 5.793500 6.835990 6.706381 31 C 3.408794 4.739223 4.896568 5.721021 5.493181 32 H 3.496797 4.981784 5.339799 5.765116 5.273636 33 H 5.427079 6.735464 6.747459 7.621339 7.353801 34 H 6.148670 7.053200 6.702100 8.167917 8.322459 35 H 5.358477 5.774493 5.206708 7.087160 7.607860 36 H 3.396793 3.588212 3.192484 5.048321 5.630025 37 H 3.520383 3.983777 4.365756 5.318458 5.426476 38 H 3.979015 3.504243 3.870937 4.682025 5.173243 39 H 2.977786 2.173141 3.038087 2.527580 2.902810 21 22 23 24 25 21 C 0.000000 22 O 1.197645 0.000000 23 O 3.414315 4.481639 0.000000 24 H 2.086178 2.929011 3.746223 0.000000 25 H 2.528693 2.495766 5.496901 2.726753 0.000000 26 C 3.751978 4.132247 5.913638 2.508137 2.123308 27 C 4.775083 5.357247 6.254388 3.210692 3.396573 28 C 5.953410 6.468462 7.373823 4.205858 4.540496 29 C 6.286923 6.597189 8.106153 4.597858 4.771253 30 C 5.554420 5.652112 7.852429 4.138887 3.967251 31 C 4.267391 4.337495 6.810853 3.121456 2.581183 32 H 3.964684 3.748917 6.894002 3.297342 2.332128 33 H 6.176465 6.111829 8.639329 4.897413 4.640163 34 H 7.321375 7.614800 9.046438 5.578913 5.835557 35 H 6.807681 7.416602 7.852080 4.998582 5.498648 36 H 4.895305 5.632984 5.889277 3.455524 3.758967 37 H 4.434416 4.745580 6.370919 4.264116 2.547734 38 H 4.743976 5.374279 5.441424 4.914593 4.065268 39 H 3.037860 3.824766 3.222668 3.969153 3.917512 26 27 28 29 30 26 C 0.000000 27 C 1.400898 0.000000 28 C 2.430555 1.395755 0.000000 29 C 2.813172 2.420011 1.395903 0.000000 30 C 2.431715 2.786876 2.412600 1.395914 0.000000 31 C 1.401054 2.409390 2.784691 2.418579 1.395443 32 H 2.154799 3.396063 3.872627 3.402746 2.153863 33 H 3.412337 3.873645 3.399990 2.157298 1.086799 34 H 3.899787 3.405397 2.157668 1.086617 2.157801 35 H 3.411463 2.152606 1.086931 2.156660 3.399654 36 H 2.154938 1.087088 2.153572 3.403061 3.873893 37 H 2.788737 3.147170 4.340586 5.073882 4.859331 38 H 4.496936 4.563902 5.863761 6.892622 6.851951 39 H 4.919851 5.399667 6.779507 7.619024 7.292914 31 32 33 34 35 31 C 0.000000 32 H 1.087940 0.000000 33 H 2.152506 2.475080 0.000000 34 H 3.404359 4.300879 2.488754 0.000000 35 H 3.871600 4.959537 4.301384 2.487480 0.000000 36 H 3.395858 4.295655 4.960647 4.300628 2.474809 37 H 3.829996 4.155641 5.754392 6.075493 4.961325 38 H 5.777236 6.101617 7.828507 7.891527 6.236691 39 H 6.030620 6.072504 8.167259 8.681148 7.337392 36 37 38 39 36 H 0.000000 37 H 2.955816 0.000000 38 H 3.852746 2.398523 0.000000 39 H 4.904992 3.976289 2.660596 0.000000 Stoichiometry C20H16O3 Framework group C1[X(C20H16O3)] Deg. of freedom 111 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 -1.362045 0.234161 0.776968 2 6 0 -2.610955 -0.544428 0.381737 3 6 0 -2.533907 -1.906941 0.061248 4 6 0 -3.674296 -2.616832 -0.313605 5 6 0 -4.912020 -1.973136 -0.372926 6 6 0 -4.999688 -0.617242 -0.056177 7 6 0 -3.856624 0.090254 0.318572 8 1 0 -3.933249 1.147827 0.558263 9 1 0 -5.957941 -0.106888 -0.100037 10 1 0 -5.801663 -2.525504 -0.663003 11 1 0 -3.596627 -3.673502 -0.555865 12 1 0 -1.574608 -2.417083 0.114524 13 6 0 -0.494483 -0.515546 1.763634 14 6 0 0.837304 -0.450525 1.822075 15 6 0 1.716391 0.362978 0.906105 16 6 0 0.899312 1.121784 -0.168833 17 6 0 -0.535879 0.658038 -0.486248 18 1 0 -0.572478 -0.145284 -1.224329 19 6 0 -1.146460 1.925993 -1.062456 20 8 0 -0.446174 3.025276 -0.549488 21 6 0 0.698802 2.605229 0.115546 22 8 0 1.375620 3.361259 0.751698 23 8 0 -2.087184 2.073890 -1.785377 24 1 0 1.466968 1.101525 -1.109581 25 1 0 2.207760 1.135348 1.514398 26 6 0 2.830713 -0.477714 0.282164 27 6 0 2.588671 -1.768109 -0.206519 28 6 0 3.609429 -2.505230 -0.808881 29 6 0 4.890016 -1.962871 -0.929245 30 6 0 5.143149 -0.679260 -0.442582 31 6 0 4.120438 0.055488 0.158643 32 1 0 4.323543 1.055199 0.536717 33 1 0 6.137991 -0.249879 -0.526567 34 1 0 5.685675 -2.537878 -1.395111 35 1 0 3.404302 -3.505807 -1.180616 36 1 0 1.597165 -2.201922 -0.104131 37 1 0 1.362404 -1.013013 2.591834 38 1 0 -1.031916 -1.116364 2.494551 39 1 0 -1.702631 1.153275 1.278963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4265222 0.1752750 0.1399747 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1814.6537015906 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 4.41D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/246454/Gau-26976.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000101 0.000001 -0.000008 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) = -997.438258491 A.U. after 7 cycles NFock= 7 Conv=0.53D-08 -V/T= 2.0095 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. 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 0.000004361 0.000007864 -0.000001955 2 6 0.000005591 0.000000117 0.000002541 3 6 -0.000002136 -0.000000954 -0.000007083 4 6 -0.000000783 -0.000003729 0.000006362 5 6 0.000003387 -0.000000680 0.000002217 6 6 -0.000003455 0.000000250 -0.000003332 7 6 -0.000004266 -0.000000430 0.000000363 8 1 0.000000167 0.000004119 0.000000119 9 1 -0.000000330 0.000000815 -0.000001106 10 1 -0.000001017 -0.000003012 -0.000000588 11 1 -0.000000639 -0.000003371 -0.000000002 12 1 0.000000282 -0.000002588 0.000001358 13 6 -0.000002696 -0.000004479 0.000003451 14 6 0.000001024 0.000000035 -0.000000437 15 6 0.000007048 0.000005274 -0.000001765 16 6 -0.000000448 -0.000000605 0.000005823 17 6 0.000002910 0.000000183 -0.000001719 18 1 -0.000002529 -0.000000079 -0.000000066 19 6 -0.000007183 0.000002407 -0.000015184 20 8 0.000011389 0.000008380 0.000002063 21 6 -0.000012461 -0.000001316 0.000003900 22 8 -0.000000225 0.000005360 -0.000001641 23 8 -0.000003659 0.000002364 -0.000002296 24 1 -0.000001072 0.000002819 -0.000001264 25 1 0.000000648 0.000000741 0.000001583 26 6 -0.000006331 -0.000003166 -0.000013837 27 6 0.000012044 -0.000004370 0.000007182 28 6 -0.000008479 0.000000991 0.000009934 29 6 -0.000001127 -0.000006112 -0.000012232 30 6 0.000012776 -0.000005064 0.000002495 31 6 -0.000009211 0.000006966 0.000008729 32 1 0.000001378 0.000000196 -0.000000136 33 1 -0.000001446 -0.000000359 0.000000261 34 1 -0.000001055 -0.000003594 0.000001241 35 1 -0.000000388 -0.000005462 0.000000100 36 1 0.000000050 -0.000003198 0.000000023 37 1 0.000002906 -0.000000272 0.000003009 38 1 0.000004494 0.000000258 0.000001382 39 1 0.000000481 0.000003702 0.000000507 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015184 RMS 0.000004700 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 0.000011080 RMS 0.000001882 Search for a local minimum. Step number 13 out of a maximum of 234 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 4 5 6 7 8 9 10 11 12 13 DE= -1.61D-07 DEPred=-1.88D-08 R= 8.58D+00 Trust test= 8.58D+00 RLast= 3.98D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 0 1 0 1 1 0 Eigenvalues --- 0.00089 0.00217 0.00429 0.00595 0.01151 Eigenvalues --- 0.01266 0.01370 0.01768 0.01868 0.01882 Eigenvalues --- 0.02056 0.02752 0.02802 0.02825 0.02831 Eigenvalues --- 0.02833 0.02846 0.02847 0.02856 0.02859 Eigenvalues --- 0.02860 0.02861 0.02863 0.02865 0.02866 Eigenvalues --- 0.02869 0.02889 0.03224 0.03535 0.03959 Eigenvalues --- 0.04097 0.04431 0.05132 0.05444 0.05639 Eigenvalues --- 0.05841 0.06175 0.06413 0.06508 0.07524 Eigenvalues --- 0.09645 0.14327 0.15302 0.15944 0.15982 Eigenvalues --- 0.15990 0.15998 0.16000 0.16000 0.16001 Eigenvalues --- 0.16001 0.16006 0.16017 0.16040 0.16143 Eigenvalues --- 0.16928 0.18508 0.21126 0.21988 0.21996 Eigenvalues --- 0.22000 0.22005 0.23080 0.23477 0.23541 Eigenvalues --- 0.23863 0.24071 0.25072 0.25304 0.25980 Eigenvalues --- 0.26938 0.27533 0.29401 0.30417 0.30534 Eigenvalues --- 0.30824 0.30872 0.31662 0.31802 0.31963 Eigenvalues --- 0.32138 0.32239 0.33226 0.33228 0.33236 Eigenvalues --- 0.33250 0.33261 0.33264 0.33278 0.33303 Eigenvalues --- 0.33306 0.33333 0.33502 0.34767 0.43370 Eigenvalues --- 0.47143 0.50369 0.50417 0.50562 0.50678 Eigenvalues --- 0.53749 0.54852 0.55791 0.56480 0.56642 Eigenvalues --- 0.56677 0.56770 0.56805 0.62146 0.98927 Eigenvalues --- 0.99250 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 9 RFO step: Lambda=-1.28286209D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.21799 -0.25038 0.00147 0.03688 -0.00596 Iteration 1 RMS(Cart)= 0.00012278 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87970 0.00000 0.00000 0.00000 0.00000 2.87970 R2 2.85857 -0.00001 -0.00001 -0.00001 -0.00002 2.85855 R3 2.96268 0.00000 0.00001 0.00001 0.00001 2.96269 R4 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 R5 2.64905 0.00000 -0.00001 0.00000 -0.00001 2.64904 R6 2.64461 0.00000 0.00000 0.00001 0.00000 2.64461 R7 2.63544 0.00000 0.00000 0.00001 0.00000 2.63544 R8 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R9 2.63874 0.00000 0.00000 0.00000 0.00000 2.63874 R10 2.05388 0.00000 0.00000 0.00000 0.00000 2.05387 R11 2.63646 0.00000 0.00000 0.00001 0.00000 2.63647 R12 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.63722 0.00000 0.00000 0.00000 0.00000 2.63722 R14 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R15 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R16 2.52213 0.00000 0.00000 0.00000 0.00000 2.52213 R17 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R18 2.84940 0.00000 0.00000 0.00000 0.00000 2.84940 R19 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R20 2.92688 0.00000 0.00002 0.00001 0.00002 2.92690 R21 2.07700 0.00000 0.00000 0.00000 0.00000 2.07699 R22 2.88935 0.00000 -0.00001 0.00000 -0.00001 2.88934 R23 2.91262 0.00000 -0.00001 0.00000 -0.00001 2.91261 R24 2.87939 0.00000 0.00000 0.00001 0.00002 2.87941 R25 2.07668 0.00000 0.00000 0.00000 0.00000 2.07668 R26 2.06268 0.00000 0.00000 0.00000 0.00000 2.06269 R27 2.87371 0.00000 0.00000 0.00001 0.00001 2.87372 R28 2.64694 -0.00001 -0.00001 -0.00002 -0.00003 2.64691 R29 2.25935 0.00000 0.00000 0.00000 0.00000 2.25935 R30 2.62507 -0.00001 0.00000 -0.00002 -0.00002 2.62505 R31 2.26322 0.00000 0.00000 0.00000 0.00000 2.26322 R32 2.64731 0.00001 0.00001 0.00002 0.00002 2.64733 R33 2.64761 -0.00001 -0.00002 -0.00001 -0.00002 2.64759 R34 2.63760 -0.00001 -0.00001 -0.00001 -0.00002 2.63758 R35 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R36 2.63787 0.00001 0.00000 0.00001 0.00002 2.63789 R37 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R38 2.63789 -0.00001 -0.00001 -0.00001 -0.00002 2.63788 R39 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R40 2.63701 0.00001 0.00000 0.00002 0.00002 2.63702 R41 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 R42 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A1 1.96707 0.00000 0.00001 -0.00001 0.00001 1.96708 A2 1.94018 0.00000 -0.00001 -0.00001 -0.00001 1.94017 A3 1.86626 0.00000 -0.00001 0.00001 0.00000 1.86626 A4 1.93619 0.00000 0.00000 -0.00001 -0.00001 1.93618 A5 1.86888 0.00000 0.00001 0.00000 0.00001 1.86889 A6 1.88032 0.00000 0.00000 0.00001 0.00001 1.88033 A7 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A8 2.10539 0.00000 0.00000 0.00000 0.00000 2.10539 A9 2.07077 0.00000 0.00000 0.00000 0.00000 2.07078 A10 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A11 2.08643 0.00000 0.00000 0.00000 0.00000 2.08643 A12 2.08927 0.00000 0.00000 0.00000 0.00000 2.08927 A13 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A14 2.09020 0.00000 0.00000 0.00000 0.00000 2.09020 A15 2.09676 0.00000 0.00000 0.00000 0.00000 2.09676 A16 2.08755 0.00000 0.00000 0.00000 0.00000 2.08755 A17 2.09754 0.00000 0.00000 0.00000 0.00000 2.09754 A18 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A19 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A20 2.09755 0.00000 0.00000 0.00000 0.00000 2.09755 A21 2.08871 0.00000 0.00000 0.00000 0.00000 2.08871 A22 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A23 2.08747 0.00000 0.00000 0.00000 0.00001 2.08747 A24 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A25 2.18549 0.00000 0.00001 0.00000 0.00001 2.18549 A26 2.01365 0.00000 0.00000 0.00001 0.00001 2.01366 A27 2.08326 0.00000 -0.00001 -0.00001 -0.00002 2.08324 A28 2.19130 0.00000 0.00000 0.00000 0.00001 2.19130 A29 2.07967 0.00000 0.00000 -0.00001 -0.00001 2.07967 A30 2.01216 0.00000 0.00000 0.00000 0.00000 2.01216 A31 1.95882 0.00000 -0.00001 0.00000 -0.00001 1.95881 A32 1.87924 0.00000 0.00001 0.00000 0.00001 1.87924 A33 1.95643 0.00000 -0.00001 0.00001 0.00000 1.95643 A34 1.85009 0.00000 0.00000 -0.00002 -0.00002 1.85007 A35 1.95049 0.00000 0.00002 0.00000 0.00002 1.95051 A36 1.86128 0.00000 -0.00001 0.00001 0.00001 1.86129 A37 2.07916 0.00000 0.00001 0.00001 0.00002 2.07918 A38 2.00079 0.00000 -0.00002 -0.00001 -0.00003 2.00076 A39 1.88872 0.00000 -0.00001 0.00000 -0.00001 1.88871 A40 1.78118 0.00000 0.00000 0.00000 0.00000 1.78118 A41 1.87460 0.00000 0.00001 0.00000 0.00001 1.87460 A42 1.81903 0.00000 0.00001 0.00000 0.00001 1.81904 A43 1.98898 0.00000 0.00001 0.00000 0.00001 1.98899 A44 1.90517 0.00000 -0.00002 0.00000 -0.00002 1.90516 A45 1.89563 0.00000 0.00001 0.00001 0.00002 1.89565 A46 1.97351 0.00000 0.00001 0.00000 0.00001 1.97352 A47 1.77321 0.00000 0.00000 -0.00001 -0.00001 1.77320 A48 1.92193 0.00000 -0.00001 0.00000 -0.00001 1.92192 A49 1.89111 0.00000 0.00000 0.00001 0.00001 1.89113 A50 2.27598 0.00000 0.00000 -0.00001 -0.00001 2.27597 A51 2.11499 0.00000 0.00000 -0.00001 -0.00001 2.11499 A52 1.92847 0.00000 0.00001 0.00000 0.00001 1.92848 A53 1.88968 0.00000 -0.00001 0.00001 0.00000 1.88968 A54 2.26445 0.00000 0.00001 0.00000 0.00000 2.26446 A55 2.12846 0.00000 0.00000 0.00000 0.00000 2.12846 A56 2.12104 0.00000 -0.00001 0.00000 -0.00001 2.12103 A57 2.09164 0.00000 0.00002 0.00000 0.00002 2.09166 A58 2.07014 0.00000 0.00000 0.00000 -0.00001 2.07013 A59 2.10673 0.00000 0.00000 0.00000 0.00000 2.10674 A60 2.08554 0.00000 0.00000 -0.00001 0.00000 2.08554 A61 2.09085 0.00000 0.00000 0.00000 0.00000 2.09085 A62 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A63 2.08948 0.00000 0.00000 0.00000 0.00001 2.08949 A64 2.09591 0.00000 0.00000 -0.00001 -0.00001 2.09590 A65 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A66 2.09799 0.00000 0.00000 0.00000 0.00000 2.09799 A67 2.09819 0.00000 0.00000 0.00001 0.00001 2.09820 A68 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A69 2.09712 0.00000 0.00000 0.00001 0.00001 2.09713 A70 2.08995 0.00000 0.00000 -0.00001 -0.00001 2.08994 A71 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A72 2.08395 0.00000 0.00000 0.00000 0.00001 2.08395 A73 2.09063 0.00000 0.00000 -0.00001 -0.00001 2.09062 D1 -0.78446 0.00000 0.00002 0.00005 0.00007 -0.78438 D2 2.36829 0.00000 0.00002 0.00006 0.00008 2.36837 D3 1.40181 0.00000 0.00002 0.00003 0.00006 1.40187 D4 -1.72862 0.00000 0.00002 0.00004 0.00006 -1.72856 D5 -2.83340 0.00000 0.00001 0.00005 0.00006 -2.83334 D6 0.31935 0.00000 0.00001 0.00005 0.00007 0.31942 D7 2.56416 0.00000 0.00000 0.00003 0.00003 2.56419 D8 -0.62062 0.00000 -0.00001 0.00005 0.00004 -0.62058 D9 0.37572 0.00000 0.00001 0.00004 0.00005 0.37577 D10 -2.80906 0.00000 0.00000 0.00006 0.00006 -2.80900 D11 -1.67163 0.00000 0.00001 0.00003 0.00004 -1.67160 D12 1.42677 0.00000 0.00000 0.00005 0.00005 1.42682 D13 -2.88214 0.00000 0.00001 0.00000 0.00001 -2.88213 D14 -0.65728 0.00000 0.00001 0.00000 0.00001 -0.65727 D15 1.43853 0.00000 0.00000 0.00000 0.00000 1.43852 D16 -0.67870 0.00000 0.00002 -0.00002 0.00000 -0.67870 D17 1.54616 0.00000 0.00002 -0.00002 0.00000 1.54616 D18 -2.64122 0.00000 0.00001 -0.00002 -0.00001 -2.64123 D19 1.36165 0.00000 0.00002 -0.00002 0.00001 1.36166 D20 -2.69668 0.00000 0.00003 -0.00001 0.00001 -2.69667 D21 -0.60087 0.00000 0.00001 -0.00001 0.00000 -0.60087 D22 -3.13021 0.00000 0.00001 0.00001 0.00002 -3.13019 D23 0.02092 0.00000 0.00001 0.00001 0.00001 0.02094 D24 0.00044 0.00000 0.00001 0.00000 0.00001 0.00046 D25 -3.13161 0.00000 0.00001 0.00000 0.00001 -3.13160 D26 3.13021 0.00000 -0.00001 -0.00001 -0.00002 3.13019 D27 -0.00473 0.00000 -0.00002 -0.00002 -0.00004 -0.00477 D28 -0.00045 0.00000 -0.00001 0.00000 -0.00002 -0.00047 D29 -3.13540 0.00000 -0.00001 -0.00001 -0.00003 -3.13543 D30 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D31 -3.13841 0.00000 0.00000 0.00001 0.00001 -3.13840 D32 3.13140 0.00000 0.00000 0.00000 0.00001 3.13140 D33 -0.00638 0.00000 0.00000 0.00001 0.00001 -0.00636 D34 0.00083 0.00000 -0.00001 0.00000 -0.00001 0.00082 D35 -3.13955 0.00000 0.00000 -0.00001 -0.00001 -3.13956 D36 3.13859 0.00000 -0.00001 -0.00001 -0.00002 3.13857 D37 -0.00179 0.00000 0.00000 -0.00002 -0.00002 -0.00181 D38 -0.00084 0.00000 0.00000 0.00000 0.00000 -0.00083 D39 3.14070 0.00000 0.00001 0.00000 0.00000 3.14071 D40 3.13954 0.00000 0.00000 0.00001 0.00001 3.13955 D41 -0.00210 0.00000 0.00000 0.00000 0.00001 -0.00210 D42 0.00066 0.00000 0.00001 0.00000 0.00001 0.00067 D43 3.13560 0.00000 0.00001 0.00001 0.00002 3.13562 D44 -3.14088 0.00000 0.00000 0.00001 0.00001 -3.14087 D45 -0.00594 0.00000 0.00001 0.00001 0.00002 -0.00592 D46 -0.01651 0.00000 -0.00001 -0.00001 -0.00002 -0.01653 D47 3.11309 0.00000 -0.00001 0.00001 0.00000 3.11309 D48 -3.11333 0.00000 0.00000 -0.00003 -0.00003 -3.11336 D49 0.01627 0.00000 0.00000 -0.00001 -0.00001 0.01626 D50 -0.02173 0.00000 -0.00001 -0.00005 -0.00007 -0.02180 D51 2.00777 0.00000 -0.00001 -0.00008 -0.00009 2.00768 D52 -2.23362 0.00000 -0.00002 -0.00006 -0.00008 -2.23371 D53 3.13144 0.00000 -0.00001 -0.00007 -0.00008 3.13136 D54 -1.12223 0.00000 -0.00001 -0.00010 -0.00011 -1.12235 D55 0.91955 0.00000 -0.00002 -0.00008 -0.00010 0.91945 D56 -0.33267 0.00000 0.00003 0.00007 0.00010 -0.33257 D57 1.78328 0.00000 0.00003 0.00007 0.00010 1.78338 D58 -2.47854 0.00000 0.00002 0.00007 0.00009 -2.47845 D59 -2.37966 0.00000 0.00003 0.00009 0.00012 -2.37954 D60 -0.26371 0.00000 0.00003 0.00009 0.00011 -0.26360 D61 1.75766 0.00000 0.00002 0.00008 0.00010 1.75776 D62 1.88241 0.00000 0.00003 0.00008 0.00011 1.88252 D63 -2.28482 0.00000 0.00003 0.00008 0.00011 -2.28471 D64 -0.26345 0.00000 0.00002 0.00008 0.00010 -0.26336 D65 0.74145 0.00000 0.00017 -0.00005 0.00012 0.74156 D66 -2.42949 0.00000 0.00019 -0.00004 0.00015 -2.42933 D67 -1.47493 0.00000 0.00017 -0.00005 0.00012 -1.47481 D68 1.63732 0.00000 0.00020 -0.00004 0.00015 1.63747 D69 2.79398 0.00000 0.00017 -0.00004 0.00013 2.79411 D70 -0.37695 0.00000 0.00019 -0.00003 0.00016 -0.37679 D71 0.69847 0.00000 -0.00004 -0.00003 -0.00007 0.69840 D72 -1.49065 0.00000 -0.00003 -0.00003 -0.00006 -1.49071 D73 2.73348 0.00000 -0.00002 -0.00003 -0.00005 2.73343 D74 -1.52456 0.00000 -0.00002 -0.00003 -0.00005 -1.52461 D75 2.56951 0.00000 -0.00001 -0.00003 -0.00004 2.56947 D76 0.51046 0.00000 -0.00001 -0.00002 -0.00003 0.51043 D77 2.85128 0.00000 -0.00004 -0.00003 -0.00007 2.85121 D78 0.66216 0.00000 -0.00003 -0.00003 -0.00006 0.66210 D79 -1.39689 0.00000 -0.00002 -0.00003 -0.00005 -1.39694 D80 -2.71150 0.00000 0.00000 0.00001 0.00000 -2.71150 D81 0.46716 0.00000 -0.00001 0.00000 -0.00001 0.46715 D82 -0.43903 0.00000 0.00000 0.00001 0.00001 -0.43902 D83 2.73964 0.00000 0.00000 0.00001 0.00000 2.73964 D84 1.51044 0.00000 0.00001 0.00001 0.00002 1.51047 D85 -1.59407 0.00000 0.00001 0.00001 0.00001 -1.59406 D86 1.65994 0.00000 0.00002 0.00002 0.00005 1.65999 D87 -1.43058 0.00000 0.00002 0.00002 0.00004 -1.43055 D88 -0.44204 0.00000 0.00001 0.00002 0.00003 -0.44201 D89 2.75062 0.00000 0.00000 0.00002 0.00002 2.75065 D90 -2.53789 0.00000 0.00001 0.00002 0.00003 -2.53786 D91 0.65478 0.00000 0.00000 0.00002 0.00002 0.65479 D92 0.18002 0.00000 -0.00001 -0.00001 -0.00003 0.17999 D93 -3.00703 0.00000 0.00000 -0.00001 -0.00002 -3.00704 D94 0.17185 0.00000 0.00001 0.00000 0.00001 0.17185 D95 -3.00334 0.00000 0.00001 0.00001 0.00002 -3.00333 D96 3.10803 0.00000 0.00002 0.00001 0.00003 3.10807 D97 -0.04566 0.00000 0.00001 0.00001 0.00002 -0.04564 D98 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D99 3.12492 0.00000 -0.00002 0.00001 -0.00001 3.12491 D100 -3.10901 0.00000 -0.00003 -0.00001 -0.00003 -3.10905 D101 0.03200 0.00000 -0.00004 -0.00001 -0.00005 0.03195 D102 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D103 -3.13808 0.00000 -0.00001 -0.00001 -0.00002 -3.13810 D104 0.00220 0.00000 0.00001 0.00000 0.00001 0.00220 D105 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D106 -3.12726 0.00000 0.00002 0.00000 0.00002 -3.12724 D107 0.00995 0.00000 0.00002 -0.00001 0.00001 0.00996 D108 0.00075 0.00000 0.00000 0.00000 -0.00001 0.00074 D109 3.13795 0.00000 0.00000 -0.00001 -0.00001 3.13794 D110 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D111 0.00076 0.00000 0.00000 -0.00001 0.00000 0.00076 D112 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00122 D113 3.13589 0.00000 0.00000 0.00000 0.00000 3.13589 D114 -3.13842 0.00000 0.00000 0.00001 0.00001 -3.13842 D115 -0.00131 0.00000 0.00000 0.00001 0.00000 -0.00131 D116 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D117 3.14094 0.00000 0.00001 0.00000 0.00002 3.14096 D118 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D119 0.00381 0.00000 0.00001 0.00001 0.00002 0.00383 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000583 0.001800 YES RMS Displacement 0.000123 0.001200 YES Predicted change in Energy=-1.557321D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5239 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5127 -DE/DX = 0.0 ! ! R3 R(1,17) 1.5678 -DE/DX = 0.0 ! ! R4 R(1,39) 1.1013 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4018 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3995 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3946 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3964 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3952 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0866 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3956 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0866 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0871 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3347 -DE/DX = 0.0 ! ! R17 R(13,38) 1.0881 -DE/DX = 0.0 ! ! R18 R(14,15) 1.5078 -DE/DX = 0.0 ! ! R19 R(14,37) 1.0884 -DE/DX = 0.0 ! ! R20 R(15,16) 1.5488 -DE/DX = 0.0 ! ! R21 R(15,25) 1.0991 -DE/DX = 0.0 ! ! R22 R(15,26) 1.529 -DE/DX = 0.0 ! ! R23 R(16,17) 1.5413 -DE/DX = 0.0 ! ! R24 R(16,21) 1.5237 -DE/DX = 0.0 ! ! R25 R(16,24) 1.0989 -DE/DX = 0.0 ! ! R26 R(17,18) 1.0915 -DE/DX = 0.0 ! ! R27 R(17,19) 1.5207 -DE/DX = 0.0 ! ! R28 R(19,20) 1.4007 -DE/DX = 0.0 ! ! R29 R(19,23) 1.1956 -DE/DX = 0.0 ! ! R30 R(20,21) 1.3891 -DE/DX = 0.0 ! ! R31 R(21,22) 1.1976 -DE/DX = 0.0 ! ! R32 R(26,27) 1.4009 -DE/DX = 0.0 ! ! R33 R(26,31) 1.4011 -DE/DX = 0.0 ! ! R34 R(27,28) 1.3958 -DE/DX = 0.0 ! ! R35 R(27,36) 1.0871 -DE/DX = 0.0 ! ! R36 R(28,29) 1.3959 -DE/DX = 0.0 ! ! R37 R(28,35) 1.0869 -DE/DX = 0.0 ! ! R38 R(29,30) 1.3959 -DE/DX = 0.0 ! ! R39 R(29,34) 1.0866 -DE/DX = 0.0 ! ! R40 R(30,31) 1.3954 -DE/DX = 0.0 ! ! R41 R(30,33) 1.0868 -DE/DX = 0.0 ! ! R42 R(31,32) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,13) 112.705 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.1644 -DE/DX = 0.0 ! ! A3 A(2,1,39) 106.9288 -DE/DX = 0.0 ! ! A4 A(13,1,17) 110.9356 -DE/DX = 0.0 ! ! A5 A(13,1,39) 107.0788 -DE/DX = 0.0 ! ! A6 A(17,1,39) 107.7346 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7206 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.6298 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.6466 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7477 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.5436 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.7065 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1046 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7595 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1356 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6079 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1804 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2117 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1452 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1806 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6742 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.748 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.603 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6479 -DE/DX = 0.0 ! ! A25 A(1,13,14) 125.2192 -DE/DX = 0.0 ! ! A26 A(1,13,38) 115.3735 -DE/DX = 0.0 ! ! A27 A(14,13,38) 119.362 -DE/DX = 0.0 ! ! A28 A(13,14,15) 125.5521 -DE/DX = 0.0 ! ! A29 A(13,14,37) 119.1565 -DE/DX = 0.0 ! ! A30 A(15,14,37) 115.2881 -DE/DX = 0.0 ! ! A31 A(14,15,16) 112.2321 -DE/DX = 0.0 ! ! A32 A(14,15,25) 107.6724 -DE/DX = 0.0 ! ! A33 A(14,15,26) 112.0953 -DE/DX = 0.0 ! ! A34 A(16,15,25) 106.0021 -DE/DX = 0.0 ! ! A35 A(16,15,26) 111.7548 -DE/DX = 0.0 ! ! A36 A(25,15,26) 106.6435 -DE/DX = 0.0 ! ! A37 A(15,16,17) 119.1271 -DE/DX = 0.0 ! ! A38 A(15,16,21) 114.6368 -DE/DX = 0.0 ! ! A39 A(15,16,24) 108.2156 -DE/DX = 0.0 ! ! A40 A(17,16,21) 102.0539 -DE/DX = 0.0 ! ! A41 A(17,16,24) 107.4065 -DE/DX = 0.0 ! ! A42 A(21,16,24) 104.2228 -DE/DX = 0.0 ! ! A43 A(1,17,16) 113.9603 -DE/DX = 0.0 ! ! A44 A(1,17,18) 109.1584 -DE/DX = 0.0 ! ! A45 A(1,17,19) 108.6114 -DE/DX = 0.0 ! ! A46 A(16,17,18) 113.0737 -DE/DX = 0.0 ! ! A47 A(16,17,19) 101.5973 -DE/DX = 0.0 ! ! A48 A(18,17,19) 110.1186 -DE/DX = 0.0 ! ! A49 A(17,19,20) 108.3528 -DE/DX = 0.0 ! ! A50 A(17,19,23) 130.4038 -DE/DX = 0.0 ! ! A51 A(20,19,23) 121.1802 -DE/DX = 0.0 ! ! A52 A(19,20,21) 110.4932 -DE/DX = 0.0 ! ! A53 A(16,21,20) 108.2706 -DE/DX = 0.0 ! ! A54 A(16,21,22) 129.7435 -DE/DX = 0.0 ! ! A55 A(20,21,22) 121.952 -DE/DX = 0.0 ! ! A56 A(15,26,27) 121.5269 -DE/DX = 0.0 ! ! A57 A(15,26,31) 119.8423 -DE/DX = 0.0 ! ! A58 A(27,26,31) 118.61 -DE/DX = 0.0 ! ! A59 A(26,27,28) 120.707 -DE/DX = 0.0 ! ! A60 A(26,27,36) 119.4926 -DE/DX = 0.0 ! ! A61 A(28,27,36) 119.7968 -DE/DX = 0.0 ! ! A62 A(27,28,29) 120.1944 -DE/DX = 0.0 ! ! A63 A(27,28,35) 119.7185 -DE/DX = 0.0 ! ! A64 A(29,28,35) 120.0866 -DE/DX = 0.0 ! ! A65 A(28,29,30) 119.5758 -DE/DX = 0.0 ! ! A66 A(28,29,34) 120.206 -DE/DX = 0.0 ! ! A67 A(30,29,34) 120.2177 -DE/DX = 0.0 ! ! A68 A(29,30,31) 120.098 -DE/DX = 0.0 ! ! A69 A(29,30,33) 120.156 -DE/DX = 0.0 ! ! A70 A(31,30,33) 119.7455 -DE/DX = 0.0 ! ! A71 A(26,31,30) 120.8143 -DE/DX = 0.0 ! ! A72 A(26,31,32) 119.4013 -DE/DX = 0.0 ! ! A73 A(30,31,32) 119.7844 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -44.946 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 135.6932 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 80.3179 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) -99.0429 -DE/DX = 0.0 ! ! D5 D(39,1,2,3) -162.3416 -DE/DX = 0.0 ! ! D6 D(39,1,2,7) 18.2976 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 146.9155 -DE/DX = 0.0 ! ! D8 D(2,1,13,38) -35.5589 -DE/DX = 0.0 ! ! D9 D(17,1,13,14) 21.5273 -DE/DX = 0.0 ! ! D10 D(17,1,13,38) -160.9471 -DE/DX = 0.0 ! ! D11 D(39,1,13,14) -95.7776 -DE/DX = 0.0 ! ! D12 D(39,1,13,38) 81.748 -DE/DX = 0.0 ! ! D13 D(2,1,17,16) -165.1342 -DE/DX = 0.0 ! ! D14 D(2,1,17,18) -37.6595 -DE/DX = 0.0 ! ! D15 D(2,1,17,19) 82.4215 -DE/DX = 0.0 ! ! D16 D(13,1,17,16) -38.8864 -DE/DX = 0.0 ! ! D17 D(13,1,17,18) 88.5884 -DE/DX = 0.0 ! ! D18 D(13,1,17,19) -151.3306 -DE/DX = 0.0 ! ! D19 D(39,1,17,16) 78.0169 -DE/DX = 0.0 ! ! D20 D(39,1,17,18) -154.5083 -DE/DX = 0.0 ! ! D21 D(39,1,17,19) -34.4274 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -179.3479 -DE/DX = 0.0 ! ! D23 D(1,2,3,12) 1.1989 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) 0.0254 -DE/DX = 0.0 ! ! D25 D(7,2,3,12) -179.4278 -DE/DX = 0.0 ! ! D26 D(1,2,7,6) 179.3479 -DE/DX = 0.0 ! ! D27 D(1,2,7,8) -0.2712 -DE/DX = 0.0 ! ! D28 D(3,2,7,6) -0.026 -DE/DX = 0.0 ! ! D29 D(3,2,7,8) -179.645 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) -0.0365 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) -179.8178 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) 179.4158 -DE/DX = 0.0 ! ! D33 D(12,3,4,11) -0.3654 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 0.0474 -DE/DX = 0.0 ! ! D35 D(3,4,5,10) -179.8831 -DE/DX = 0.0 ! ! D36 D(11,4,5,6) 179.8278 -DE/DX = 0.0 ! ! D37 D(11,4,5,10) -0.1027 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -0.048 -DE/DX = 0.0 ! ! D39 D(4,5,6,9) 179.949 -DE/DX = 0.0 ! ! D40 D(10,5,6,7) 179.8825 -DE/DX = 0.0 ! ! D41 D(10,5,6,9) -0.1205 -DE/DX = 0.0 ! ! D42 D(5,6,7,2) 0.0377 -DE/DX = 0.0 ! ! D43 D(5,6,7,8) 179.6566 -DE/DX = 0.0 ! ! D44 D(9,6,7,2) -179.9593 -DE/DX = 0.0 ! ! D45 D(9,6,7,8) -0.3404 -DE/DX = 0.0 ! ! D46 D(1,13,14,15) -0.9462 -DE/DX = 0.0 ! ! D47 D(1,13,14,37) 178.3666 -DE/DX = 0.0 ! ! D48 D(38,13,14,15) -178.3809 -DE/DX = 0.0 ! ! D49 D(38,13,14,37) 0.9319 -DE/DX = 0.0 ! ! D50 D(13,14,15,16) -1.2453 -DE/DX = 0.0 ! ! D51 D(13,14,15,25) 115.0369 -DE/DX = 0.0 ! ! D52 D(13,14,15,26) -127.9772 -DE/DX = 0.0 ! ! D53 D(37,14,15,16) 179.4184 -DE/DX = 0.0 ! ! D54 D(37,14,15,25) -64.2993 -DE/DX = 0.0 ! ! D55 D(37,14,15,26) 52.6865 -DE/DX = 0.0 ! ! D56 D(14,15,16,17) -19.0608 -DE/DX = 0.0 ! ! D57 D(14,15,16,21) 102.1743 -DE/DX = 0.0 ! ! D58 D(14,15,16,24) -142.0098 -DE/DX = 0.0 ! ! D59 D(25,15,16,17) -136.3445 -DE/DX = 0.0 ! ! D60 D(25,15,16,21) -15.1094 -DE/DX = 0.0 ! ! D61 D(25,15,16,24) 100.7065 -DE/DX = 0.0 ! ! D62 D(26,15,16,17) 107.8542 -DE/DX = 0.0 ! ! D63 D(26,15,16,21) -130.9108 -DE/DX = 0.0 ! ! D64 D(26,15,16,24) -15.0948 -DE/DX = 0.0 ! ! D65 D(14,15,26,27) 42.4817 -DE/DX = 0.0 ! ! D66 D(14,15,26,31) -139.1994 -DE/DX = 0.0 ! ! D67 D(16,15,26,27) -84.5074 -DE/DX = 0.0 ! ! D68 D(16,15,26,31) 93.8115 -DE/DX = 0.0 ! ! D69 D(25,15,26,27) 160.0832 -DE/DX = 0.0 ! ! D70 D(25,15,26,31) -21.5979 -DE/DX = 0.0 ! ! D71 D(15,16,17,1) 40.0192 -DE/DX = 0.0 ! ! D72 D(15,16,17,18) -85.408 -DE/DX = 0.0 ! ! D73 D(15,16,17,19) 156.6169 -DE/DX = 0.0 ! ! D74 D(21,16,17,1) -87.3507 -DE/DX = 0.0 ! ! D75 D(21,16,17,18) 147.2221 -DE/DX = 0.0 ! ! D76 D(21,16,17,19) 29.247 -DE/DX = 0.0 ! ! D77 D(24,16,17,1) 163.3662 -DE/DX = 0.0 ! ! D78 D(24,16,17,18) 37.939 -DE/DX = 0.0 ! ! D79 D(24,16,17,19) -80.0361 -DE/DX = 0.0 ! ! D80 D(15,16,21,20) -155.3577 -DE/DX = 0.0 ! ! D81 D(15,16,21,22) 26.7665 -DE/DX = 0.0 ! ! D82 D(17,16,21,20) -25.1544 -DE/DX = 0.0 ! ! D83 D(17,16,21,22) 156.9698 -DE/DX = 0.0 ! ! D84 D(24,16,21,20) 86.5421 -DE/DX = 0.0 ! ! D85 D(24,16,21,22) -91.3337 -DE/DX = 0.0 ! ! D86 D(1,17,19,20) 95.1075 -DE/DX = 0.0 ! ! D87 D(1,17,19,23) -81.9664 -DE/DX = 0.0 ! ! D88 D(16,17,19,20) -25.3271 -DE/DX = 0.0 ! ! D89 D(16,17,19,23) 157.5991 -DE/DX = 0.0 ! ! D90 D(18,17,19,20) -145.4102 -DE/DX = 0.0 ! ! D91 D(18,17,19,23) 37.5159 -DE/DX = 0.0 ! ! D92 D(17,19,20,21) 10.3143 -DE/DX = 0.0 ! ! D93 D(23,19,20,21) -172.2899 -DE/DX = 0.0 ! ! D94 D(19,20,21,16) 9.8461 -DE/DX = 0.0 ! ! D95 D(19,20,21,22) -172.0789 -DE/DX = 0.0 ! ! D96 D(15,26,27,28) 178.0772 -DE/DX = 0.0 ! ! D97 D(15,26,27,36) -2.6162 -DE/DX = 0.0 ! ! D98 D(31,26,27,28) -0.2618 -DE/DX = 0.0 ! ! D99 D(31,26,27,36) 179.0447 -DE/DX = 0.0 ! ! D100 D(15,26,31,30) -178.1334 -DE/DX = 0.0 ! ! D101 D(15,26,31,32) 1.8337 -DE/DX = 0.0 ! ! D102 D(27,26,31,30) 0.2344 -DE/DX = 0.0 ! ! D103 D(27,26,31,32) -179.7986 -DE/DX = 0.0 ! ! D104 D(26,27,28,29) 0.1259 -DE/DX = 0.0 ! ! D105 D(26,27,28,35) 179.8744 -DE/DX = 0.0 ! ! D106 D(36,27,28,29) -179.1786 -DE/DX = 0.0 ! ! D107 D(36,27,28,35) 0.5699 -DE/DX = 0.0 ! ! D108 D(27,28,29,30) 0.0428 -DE/DX = 0.0 ! ! D109 D(27,28,29,34) 179.791 -DE/DX = 0.0 ! ! D110 D(35,28,29,30) -179.7048 -DE/DX = 0.0 ! ! D111 D(35,28,29,34) 0.0434 -DE/DX = 0.0 ! ! D112 D(28,29,30,31) -0.0702 -DE/DX = 0.0 ! ! D113 D(28,29,30,33) 179.673 -DE/DX = 0.0 ! ! D114 D(34,29,30,31) -179.8184 -DE/DX = 0.0 ! ! D115 D(34,29,30,33) -0.0751 -DE/DX = 0.0 ! ! D116 D(29,30,31,26) -0.0706 -DE/DX = 0.0 ! ! D117 D(29,30,31,32) 179.9625 -DE/DX = 0.0 ! ! D118 D(33,30,31,26) -179.8149 -DE/DX = 0.0 ! ! D119 D(33,30,31,32) 0.2182 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013805 0.040401 0.096926 2 6 0 -0.116212 0.032895 1.617333 3 6 0 1.034339 0.123398 2.413029 4 6 0 0.942384 0.102983 3.804458 5 6 0 -0.304899 -0.007768 4.422395 6 6 0 -1.456258 -0.098694 3.639728 7 6 0 -1.360795 -0.077965 2.247593 8 1 0 -2.262666 -0.154971 1.645527 9 1 0 -2.431499 -0.186029 4.110800 10 1 0 -0.378136 -0.021884 5.506441 11 1 0 1.844635 0.177171 4.405884 12 1 0 2.008472 0.219489 1.938509 13 6 0 0.930770 1.103137 -0.419414 14 6 0 1.690425 0.993057 -1.511250 15 6 0 1.759685 -0.213341 -2.413131 16 6 0 0.854072 -1.368074 -1.917804 17 6 0 0.381486 -1.374420 -0.450764 18 1 0 1.102048 -1.833115 0.228808 19 6 0 -0.873241 -2.229217 -0.537470 20 8 0 -1.375242 -2.144594 -1.842381 21 6 0 -0.459472 -1.515056 -2.675883 22 8 0 -0.732427 -1.209420 -3.801244 23 8 0 -1.444007 -2.855610 0.305921 24 1 0 1.377798 -2.317117 -2.098582 25 1 0 1.364726 0.081398 -3.395555 26 6 0 3.198030 -0.679102 -2.641184 27 6 0 4.125078 -0.734482 -1.592361 28 6 0 5.422458 -1.200129 -1.811699 29 6 0 5.813270 -1.615467 -3.085789 30 6 0 4.898611 -1.561216 -4.138894 31 6 0 3.602048 -1.095731 -3.916387 32 1 0 2.893515 -1.055036 -4.740970 33 1 0 5.194420 -1.877221 -5.135775 34 1 0 6.824269 -1.974826 -3.257487 35 1 0 6.129345 -1.234330 -0.986738 36 1 0 3.831629 -0.400070 -0.600486 37 1 0 2.316716 1.832204 -1.808310 38 1 0 0.939246 2.033486 0.144886 39 1 0 -1.015788 0.282253 -0.290766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523871 0.000000 3 C 2.543586 1.401817 0.000000 4 C 3.829361 2.430854 1.394613 0.000000 5 C 4.335520 2.811694 2.418328 1.396361 0.000000 6 C 3.827723 2.429633 2.785173 2.412736 1.395157 7 C 2.540425 1.399465 2.409270 2.785894 2.418596 8 H 2.737464 2.154843 3.396585 3.872966 3.400811 9 H 4.691237 3.409671 3.871719 3.400068 2.156687 10 H 5.422128 3.898302 3.403732 2.157802 1.086609 11 H 4.694638 3.412001 2.151962 1.086864 2.157538 12 H 2.741004 2.156909 1.087813 2.152181 3.401914 13 C 1.512691 2.527831 2.998891 4.340684 5.118994 14 C 2.529463 3.738166 4.072680 5.441374 6.339645 15 C 3.083835 4.452445 4.891967 6.279049 7.143471 16 C 2.606943 3.924457 4.584005 5.908984 6.587242 17 C 1.567781 2.550542 3.297118 4.539189 5.107498 18 H 2.184624 2.625672 2.933147 4.069305 4.785139 19 C 2.508436 3.214563 4.228368 5.252427 5.464256 20 O 3.223140 4.277411 5.390583 6.504598 6.705153 21 C 3.210380 4.576646 5.550949 6.824813 7.258192 22 O 4.156224 5.593214 6.596594 7.897727 8.321957 23 O 3.236671 3.438939 4.410963 5.166033 5.133530 24 H 3.509232 4.643560 5.140886 6.394713 7.119529 25 H 3.754923 5.227292 5.818124 7.212421 7.994744 26 C 4.281450 5.442988 5.556135 6.873566 7.912986 27 C 4.537013 5.373970 5.131450 6.321119 7.505337 28 C 5.893617 6.629893 6.233430 7.301396 8.549168 29 C 6.842980 7.745658 7.489916 8.611278 9.817816 30 C 6.681256 7.798962 7.790907 9.028740 10.138313 31 C 5.520133 6.761754 6.938366 8.253616 9.272711 32 H 5.749585 7.118292 7.484982 8.841508 9.761858 33 H 7.627846 8.800899 8.848344 10.095979 11.184631 34 H 7.878609 8.715796 8.371415 9.422576 10.661845 35 H 6.366911 6.884332 6.273829 7.186691 8.494861 36 H 3.932907 4.548806 4.144891 5.291912 6.518749 37 H 3.503114 4.570742 4.731196 6.031762 7.005715 38 H 2.209750 2.698974 2.966809 4.137550 4.900173 39 H 1.101258 2.124208 3.396876 4.542845 4.775286 6 7 8 9 10 6 C 0.000000 7 C 1.395559 0.000000 8 H 2.151813 1.087099 0.000000 9 H 1.086569 2.151657 2.471244 0.000000 10 H 2.157050 3.404241 4.298351 2.488183 0.000000 11 H 3.399852 3.872738 4.959820 4.301664 2.488284 12 H 3.872950 3.396465 4.297520 4.959500 4.299337 13 C 4.859932 3.709339 4.005602 5.787024 6.172087 14 C 6.134012 4.958420 5.187497 7.070216 7.386274 15 C 6.855110 5.610532 5.714492 7.754254 8.205276 16 C 6.151025 4.890864 4.887023 6.966799 7.645258 17 C 4.662285 3.463736 3.587900 5.489356 6.155864 18 H 4.602990 3.636157 4.018029 5.501701 5.772773 19 C 4.725253 3.552769 3.316394 5.311234 6.453394 20 O 5.851990 4.582472 4.112374 6.355473 7.713968 21 C 6.548787 5.207517 4.876056 7.191264 8.317849 22 O 7.558154 6.185746 5.755067 8.156875 9.389822 23 O 4.326084 3.390034 3.123811 4.751728 6.017599 24 H 6.773586 5.603832 5.652097 7.590040 8.135587 25 H 7.581925 6.268889 6.215009 8.415950 9.071591 26 C 7.838949 6.711512 6.962026 8.804773 8.922146 27 C 7.676607 6.728377 7.184916 8.707213 8.436808 28 C 8.845787 7.984337 8.491519 9.888835 9.412244 29 C 10.018943 9.070617 9.473074 11.036776 10.709782 30 C 10.150384 9.064625 9.312408 11.121112 11.101626 31 C 9.147427 7.978741 8.137246 10.083005 10.285169 32 H 9.490586 8.239772 8.257339 10.366523 10.806505 33 H 11.153660 10.036049 10.225474 12.104294 12.155345 34 H 10.938856 10.044862 10.484455 11.964978 11.510650 35 H 8.957412 8.240162 8.861133 10.018577 9.272470 36 H 6.784688 5.930984 6.499621 7.840205 7.426958 37 H 6.902522 5.798550 6.070304 7.852049 8.012830 38 H 4.743264 3.764278 4.158546 5.658326 5.891206 39 H 3.973401 2.586900 2.344162 4.647291 5.840095 11 12 13 14 15 11 H 0.000000 12 H 2.473170 0.000000 13 C 4.997606 2.738992 0.000000 14 C 5.975109 3.549704 1.334653 0.000000 15 C 6.830716 4.380184 2.528858 1.507840 0.000000 16 C 6.584681 4.327141 2.891010 2.537659 1.548837 17 C 5.304269 3.300948 2.537910 2.905667 2.664287 18 H 4.694747 2.820969 3.011827 3.370643 3.167964 19 C 6.133049 4.520055 3.791170 4.231273 3.809746 20 O 7.402636 5.597638 4.229691 4.399183 3.726026 21 C 7.637013 5.512895 3.725501 3.502721 2.586148 22 O 8.713256 6.519131 4.421642 3.995646 3.021532 23 O 6.068165 4.903182 4.673045 5.285736 4.963716 24 H 6.981940 4.809389 3.836349 3.376380 2.161170 25 H 7.816772 5.374543 3.176426 2.118444 1.099099 26 C 7.226760 4.816234 3.640482 2.519076 1.528979 27 C 6.481549 4.225769 3.867331 2.986387 2.557408 28 C 7.304527 5.266373 5.236293 4.339172 3.840752 29 C 8.665378 6.564078 6.191864 5.126541 4.341656 30 C 9.239156 6.961225 6.056160 4.870450 3.827255 31 C 8.600522 6.208792 4.919306 3.715107 2.536275 32 H 9.288888 6.857344 5.214013 4.009140 2.722656 33 H 10.319149 8.036912 7.021774 5.801177 4.688143 34 H 9.389095 7.416556 7.229235 6.181749 5.428238 35 H 7.030750 5.258541 5.728070 4.994034 4.708603 36 H 5.417111 3.186574 3.272217 2.712020 2.759258 37 H 6.448116 4.090784 2.093183 1.088418 2.204619 38 H 4.735160 2.766029 1.088144 2.095125 3.502114 39 H 5.500144 3.757627 2.116481 3.052607 3.528923 16 17 18 19 20 16 C 0.000000 17 C 1.541293 0.000000 18 H 2.210361 1.091526 0.000000 19 C 2.372867 1.520702 2.155422 0.000000 20 O 2.361888 2.369781 3.244043 1.400700 0.000000 21 C 1.523708 2.382886 3.313116 2.292170 1.389129 22 O 2.467691 3.534649 4.471645 3.422285 2.263825 23 O 3.526880 2.469599 2.744784 1.195596 2.263951 24 H 1.098932 2.143973 2.393123 2.740798 2.770313 25 H 2.132014 3.428989 4.107355 4.303032 3.856788 26 C 2.547960 3.635152 3.736541 4.837738 4.868323 27 C 3.347661 3.965760 3.696263 5.322614 5.683701 28 C 4.572704 5.224359 4.819780 6.505268 6.863067 29 C 5.100886 6.041998 5.764506 7.181925 7.314421 30 C 4.618316 5.834520 5.793500 6.835990 6.706381 31 C 3.408794 4.739223 4.896568 5.721021 5.493181 32 H 3.496797 4.981784 5.339799 5.765116 5.273636 33 H 5.427079 6.735464 6.747459 7.621339 7.353801 34 H 6.148670 7.053200 6.702100 8.167917 8.322459 35 H 5.358477 5.774493 5.206708 7.087160 7.607860 36 H 3.396793 3.588212 3.192484 5.048321 5.630025 37 H 3.520383 3.983777 4.365756 5.318458 5.426476 38 H 3.979015 3.504243 3.870937 4.682025 5.173243 39 H 2.977786 2.173141 3.038087 2.527580 2.902810 21 22 23 24 25 21 C 0.000000 22 O 1.197645 0.000000 23 O 3.414315 4.481639 0.000000 24 H 2.086178 2.929011 3.746223 0.000000 25 H 2.528693 2.495766 5.496901 2.726753 0.000000 26 C 3.751978 4.132247 5.913638 2.508137 2.123308 27 C 4.775083 5.357247 6.254388 3.210692 3.396573 28 C 5.953410 6.468462 7.373823 4.205858 4.540496 29 C 6.286923 6.597189 8.106153 4.597858 4.771253 30 C 5.554420 5.652112 7.852429 4.138887 3.967251 31 C 4.267391 4.337495 6.810853 3.121456 2.581183 32 H 3.964684 3.748917 6.894002 3.297342 2.332128 33 H 6.176465 6.111829 8.639329 4.897413 4.640163 34 H 7.321375 7.614800 9.046438 5.578913 5.835557 35 H 6.807681 7.416602 7.852080 4.998582 5.498648 36 H 4.895305 5.632984 5.889277 3.455524 3.758967 37 H 4.434416 4.745580 6.370919 4.264116 2.547734 38 H 4.743976 5.374279 5.441424 4.914593 4.065268 39 H 3.037860 3.824766 3.222668 3.969153 3.917512 26 27 28 29 30 26 C 0.000000 27 C 1.400898 0.000000 28 C 2.430555 1.395755 0.000000 29 C 2.813172 2.420011 1.395903 0.000000 30 C 2.431715 2.786876 2.412600 1.395914 0.000000 31 C 1.401054 2.409390 2.784691 2.418579 1.395443 32 H 2.154799 3.396063 3.872627 3.402746 2.153863 33 H 3.412337 3.873645 3.399990 2.157298 1.086799 34 H 3.899787 3.405397 2.157668 1.086617 2.157801 35 H 3.411463 2.152606 1.086931 2.156660 3.399654 36 H 2.154938 1.087088 2.153572 3.403061 3.873893 37 H 2.788737 3.147170 4.340586 5.073882 4.859331 38 H 4.496936 4.563902 5.863761 6.892622 6.851951 39 H 4.919851 5.399667 6.779507 7.619024 7.292914 31 32 33 34 35 31 C 0.000000 32 H 1.087940 0.000000 33 H 2.152506 2.475080 0.000000 34 H 3.404359 4.300879 2.488754 0.000000 35 H 3.871600 4.959537 4.301384 2.487480 0.000000 36 H 3.395858 4.295655 4.960647 4.300628 2.474809 37 H 3.829996 4.155641 5.754392 6.075493 4.961325 38 H 5.777236 6.101617 7.828507 7.891527 6.236691 39 H 6.030620 6.072504 8.167259 8.681148 7.337392 36 37 38 39 36 H 0.000000 37 H 2.955816 0.000000 38 H 3.852746 2.398523 0.000000 39 H 4.904992 3.976289 2.660596 0.000000 Stoichiometry C20H16O3 Framework group C1[X(C20H16O3)] Deg. of freedom 111 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 -1.362045 0.234161 0.776968 2 6 0 -2.610955 -0.544428 0.381737 3 6 0 -2.533907 -1.906941 0.061248 4 6 0 -3.674296 -2.616832 -0.313605 5 6 0 -4.912020 -1.973136 -0.372926 6 6 0 -4.999688 -0.617242 -0.056177 7 6 0 -3.856624 0.090254 0.318572 8 1 0 -3.933249 1.147827 0.558263 9 1 0 -5.957941 -0.106888 -0.100037 10 1 0 -5.801663 -2.525504 -0.663003 11 1 0 -3.596627 -3.673502 -0.555865 12 1 0 -1.574608 -2.417083 0.114524 13 6 0 -0.494483 -0.515546 1.763634 14 6 0 0.837304 -0.450525 1.822075 15 6 0 1.716391 0.362978 0.906105 16 6 0 0.899312 1.121784 -0.168833 17 6 0 -0.535879 0.658038 -0.486248 18 1 0 -0.572478 -0.145284 -1.224329 19 6 0 -1.146460 1.925993 -1.062456 20 8 0 -0.446174 3.025276 -0.549488 21 6 0 0.698802 2.605229 0.115546 22 8 0 1.375620 3.361259 0.751698 23 8 0 -2.087184 2.073890 -1.785377 24 1 0 1.466968 1.101525 -1.109581 25 1 0 2.207760 1.135348 1.514398 26 6 0 2.830713 -0.477714 0.282164 27 6 0 2.588671 -1.768109 -0.206519 28 6 0 3.609429 -2.505230 -0.808881 29 6 0 4.890016 -1.962871 -0.929245 30 6 0 5.143149 -0.679260 -0.442582 31 6 0 4.120438 0.055488 0.158643 32 1 0 4.323543 1.055199 0.536717 33 1 0 6.137991 -0.249879 -0.526567 34 1 0 5.685675 -2.537878 -1.395111 35 1 0 3.404302 -3.505807 -1.180616 36 1 0 1.597165 -2.201922 -0.104131 37 1 0 1.362404 -1.013013 2.591834 38 1 0 -1.031916 -1.116364 2.494551 39 1 0 -1.702631 1.153275 1.278963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4265222 0.1752750 0.1399747 ********************************************************************** 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22118 -19.16524 -19.16407 -10.33888 -10.33798 Alpha occ. eigenvalues -- -10.23327 -10.23257 -10.22765 -10.22011 -10.20700 Alpha occ. eigenvalues -- -10.20520 -10.20399 -10.20311 -10.19881 -10.19832 Alpha occ. eigenvalues -- -10.19740 -10.19727 -10.19704 -10.19645 -10.19588 Alpha occ. eigenvalues -- -10.19503 -10.19467 -10.19426 -1.14049 -1.07672 Alpha occ. eigenvalues -- -1.03768 -0.88412 -0.86531 -0.85105 -0.80365 Alpha occ. eigenvalues -- -0.79348 -0.75592 -0.75137 -0.74921 -0.72989 Alpha occ. eigenvalues -- -0.68641 -0.66599 -0.63576 -0.61379 -0.61318 Alpha occ. eigenvalues -- -0.59808 -0.59333 -0.57495 -0.53994 -0.52894 Alpha occ. eigenvalues -- -0.51422 -0.50357 -0.49414 -0.48872 -0.48053 Alpha occ. eigenvalues -- -0.46949 -0.46278 -0.45809 -0.45273 -0.44764 Alpha occ. eigenvalues -- -0.44121 -0.42933 -0.42565 -0.42264 -0.42044 Alpha occ. eigenvalues -- -0.41268 -0.40718 -0.39287 -0.38277 -0.37874 Alpha occ. eigenvalues -- -0.37040 -0.36453 -0.35141 -0.34955 -0.34850 Alpha occ. eigenvalues -- -0.34372 -0.33385 -0.33194 -0.30320 -0.28445 Alpha occ. eigenvalues -- -0.27105 -0.25817 -0.25500 -0.25156 -0.24689 Alpha virt. eigenvalues -- -0.03286 -0.01443 -0.01112 -0.00937 -0.00653 Alpha virt. eigenvalues -- -0.00129 0.00823 0.07559 0.08464 0.09408 Alpha virt. eigenvalues -- 0.09709 0.11438 0.11873 0.12520 0.13864 Alpha virt. eigenvalues -- 0.14267 0.14917 0.15120 0.15645 0.16017 Alpha virt. eigenvalues -- 0.16736 0.17056 0.17697 0.18703 0.18839 Alpha virt. eigenvalues -- 0.18936 0.20707 0.21309 0.22366 0.22838 Alpha virt. eigenvalues -- 0.23283 0.23650 0.26715 0.27302 0.29713 Alpha virt. eigenvalues -- 0.30128 0.30175 0.30506 0.31515 0.32613 Alpha virt. eigenvalues -- 0.33375 0.33687 0.33881 0.35018 0.36521 Alpha virt. eigenvalues -- 0.40032 0.43011 0.45534 0.46763 0.48043 Alpha virt. eigenvalues -- 0.48571 0.50428 0.51329 0.52338 0.52691 Alpha virt. eigenvalues -- 0.53651 0.53751 0.54138 0.54920 0.55449 Alpha virt. eigenvalues -- 0.55789 0.56400 0.57364 0.58105 0.58559 Alpha virt. eigenvalues -- 0.58930 0.59064 0.59216 0.59791 0.60145 Alpha virt. eigenvalues -- 0.60239 0.60547 0.60789 0.61094 0.61504 Alpha virt. eigenvalues -- 0.61696 0.62352 0.62514 0.63463 0.64587 Alpha virt. eigenvalues -- 0.65225 0.65887 0.66882 0.67763 0.68212 Alpha virt. eigenvalues -- 0.70034 0.71669 0.73458 0.74914 0.75457 Alpha virt. eigenvalues -- 0.78178 0.78534 0.79488 0.79900 0.81739 Alpha virt. eigenvalues -- 0.82282 0.82471 0.83037 0.83354 0.83617 Alpha virt. eigenvalues -- 0.84157 0.84611 0.84737 0.85344 0.85911 Alpha virt. eigenvalues -- 0.86785 0.87149 0.89066 0.89965 0.90380 Alpha virt. eigenvalues -- 0.90874 0.91396 0.92201 0.93238 0.93749 Alpha virt. eigenvalues -- 0.94344 0.95868 0.96589 0.97818 0.99238 Alpha virt. eigenvalues -- 0.99358 1.00082 1.02152 1.03591 1.03845 Alpha virt. eigenvalues -- 1.04721 1.05337 1.07262 1.08968 1.09825 Alpha virt. eigenvalues -- 1.10668 1.11528 1.12489 1.12918 1.14931 Alpha virt. eigenvalues -- 1.15325 1.16770 1.17419 1.18088 1.19684 Alpha virt. eigenvalues -- 1.21640 1.23671 1.27501 1.28584 1.29037 Alpha virt. eigenvalues -- 1.30763 1.34688 1.36092 1.37926 1.41097 Alpha virt. eigenvalues -- 1.41830 1.42094 1.42414 1.42903 1.44352 Alpha virt. eigenvalues -- 1.45297 1.45722 1.46637 1.47971 1.48188 Alpha virt. eigenvalues -- 1.48702 1.49132 1.50580 1.50807 1.51071 Alpha virt. eigenvalues -- 1.55566 1.56121 1.57873 1.64062 1.65329 Alpha virt. eigenvalues -- 1.66789 1.68357 1.69434 1.69745 1.71128 Alpha virt. eigenvalues -- 1.74320 1.75790 1.76080 1.77253 1.78769 Alpha virt. eigenvalues -- 1.79046 1.79799 1.80820 1.81781 1.82133 Alpha virt. eigenvalues -- 1.83806 1.84423 1.85997 1.86941 1.88348 Alpha virt. eigenvalues -- 1.88963 1.89337 1.89954 1.91646 1.92836 Alpha virt. eigenvalues -- 1.93646 1.95816 1.96566 1.97399 1.98314 Alpha virt. eigenvalues -- 1.98397 1.99725 2.02415 2.04203 2.04514 Alpha virt. eigenvalues -- 2.04948 2.06963 2.08858 2.10426 2.11744 Alpha virt. eigenvalues -- 2.13161 2.13795 2.13945 2.14286 2.14387 Alpha virt. eigenvalues -- 2.15154 2.16333 2.17140 2.18101 2.21224 Alpha virt. eigenvalues -- 2.23755 2.24391 2.25478 2.27202 2.28868 Alpha virt. eigenvalues -- 2.30301 2.30563 2.32110 2.34971 2.37334 Alpha virt. eigenvalues -- 2.38082 2.38730 2.39255 2.43437 2.46359 Alpha virt. eigenvalues -- 2.47029 2.48751 2.51413 2.54657 2.55285 Alpha virt. eigenvalues -- 2.57579 2.58666 2.58907 2.61506 2.62859 Alpha virt. eigenvalues -- 2.64625 2.65353 2.66325 2.67126 2.70323 Alpha virt. eigenvalues -- 2.71254 2.71639 2.72655 2.73331 2.74282 Alpha virt. eigenvalues -- 2.75195 2.75504 2.77043 2.77830 2.78912 Alpha virt. eigenvalues -- 2.81654 2.83198 2.89406 2.93116 2.94115 Alpha virt. eigenvalues -- 2.97311 3.00116 3.05480 3.05856 3.10759 Alpha virt. eigenvalues -- 3.15126 3.20208 3.40089 3.40605 4.03545 Alpha virt. eigenvalues -- 4.08280 4.08549 4.10326 4.11363 4.11867 Alpha virt. eigenvalues -- 4.14731 4.15802 4.16807 4.23205 4.32309 Alpha virt. eigenvalues -- 4.32628 4.32883 4.35704 4.38398 4.42066 Alpha virt. eigenvalues -- 4.49069 4.57013 4.60176 4.67230 4.71035 Alpha virt. eigenvalues -- 4.75264 4.86144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.161183 0.340417 -0.065333 0.006308 0.000426 0.006187 2 C 0.340417 4.679678 0.543039 -0.017948 -0.034311 -0.016889 3 C -0.065333 0.543039 4.996921 0.524608 -0.036458 -0.044853 4 C 0.006308 -0.017948 0.524608 4.862349 0.549492 -0.025777 5 C 0.000426 -0.034311 -0.036458 0.549492 4.849025 0.551089 6 C 0.006187 -0.016889 -0.044853 -0.025777 0.551089 4.863043 7 C -0.040586 0.533149 -0.052555 -0.044752 -0.036053 0.517776 8 H -0.010046 -0.045457 0.006141 0.000351 0.004722 -0.042199 9 H -0.000164 0.003660 0.000802 0.004585 -0.042925 0.357634 10 H 0.000007 0.000714 0.004764 -0.043163 0.359427 -0.042436 11 H -0.000190 0.003504 -0.039672 0.356950 -0.042138 0.004507 12 H -0.011927 -0.044614 0.349743 -0.042964 0.004581 0.000338 13 C 0.353583 -0.036050 -0.008114 0.000212 0.000008 -0.000186 14 C -0.029417 0.001611 0.001027 0.000009 0.000000 0.000003 15 C -0.023989 0.000142 -0.000040 0.000000 0.000000 0.000000 16 C -0.031840 0.003603 0.000331 0.000003 0.000000 0.000003 17 C 0.317444 -0.038431 -0.008960 0.000012 0.000022 -0.000153 18 H -0.034500 -0.003582 0.005219 -0.000160 -0.000003 -0.000055 19 C -0.021448 -0.003648 -0.000054 -0.000009 0.000000 -0.000077 20 O -0.002617 0.000282 -0.000006 0.000000 0.000000 -0.000001 21 C -0.001226 -0.000047 -0.000002 0.000000 0.000000 0.000000 22 O 0.000049 -0.000001 0.000000 0.000000 0.000000 0.000000 23 O -0.001210 0.000406 0.000003 -0.000001 0.000003 -0.000080 24 H 0.003577 -0.000058 -0.000014 0.000000 0.000000 0.000000 25 H 0.000427 -0.000008 0.000001 0.000000 0.000000 0.000000 26 C 0.000402 0.000011 0.000004 0.000000 0.000000 0.000000 27 C 0.000009 0.000007 -0.000046 0.000000 0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C -0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 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 -0.000306 -0.000058 -0.000049 0.000001 0.000000 0.000000 37 H 0.005400 -0.000071 -0.000020 0.000000 0.000000 0.000000 38 H -0.058103 0.000238 0.000161 -0.000117 -0.000015 -0.000041 39 H 0.358837 -0.034592 0.005903 -0.000172 0.000004 0.000133 7 8 9 10 11 12 1 C -0.040586 -0.010046 -0.000164 0.000007 -0.000190 -0.011927 2 C 0.533149 -0.045457 0.003660 0.000714 0.003504 -0.044614 3 C -0.052555 0.006141 0.000802 0.004764 -0.039672 0.349743 4 C -0.044752 0.000351 0.004585 -0.043163 0.356950 -0.042964 5 C -0.036053 0.004722 -0.042925 0.359427 -0.042138 0.004581 6 C 0.517776 -0.042199 0.357634 -0.042436 0.004507 0.000338 7 C 4.970728 0.354042 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0.357197 18 H -0.002891 0.001200 0.000400 -0.029891 0.357197 0.536285 19 C 0.002993 0.000156 0.002609 -0.039719 0.289458 -0.025424 20 O -0.000304 0.000149 0.001940 -0.087325 -0.096159 0.002457 21 C -0.000419 -0.000958 -0.019599 0.271529 -0.033086 0.004761 22 O 0.000120 0.000181 -0.002681 -0.077313 0.001680 -0.000054 23 O -0.000021 0.000001 -0.000051 0.001313 -0.065587 0.000855 24 H 0.000413 0.002662 -0.035017 0.353214 -0.032959 -0.006350 25 H 0.001141 -0.036747 0.365719 -0.059533 0.003540 -0.000117 26 C -0.002056 -0.039699 0.329215 -0.030909 -0.001317 0.000365 27 C 0.000646 -0.007237 -0.061965 -0.005950 0.000648 0.000457 28 C 0.000033 0.000307 0.005991 -0.000006 -0.000003 0.000011 29 C 0.000000 0.000009 0.000370 0.000033 -0.000001 0.000000 30 C 0.000003 -0.000203 0.006138 -0.000142 0.000004 -0.000001 31 C -0.000193 0.003138 -0.042443 -0.003154 0.000143 0.000018 32 H -0.000003 0.000226 -0.009657 -0.000061 0.000006 0.000000 33 H 0.000000 0.000002 -0.000164 0.000001 0.000000 0.000000 34 H 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0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000070 0.000000 0.000001 0.000000 -0.000001 0.000003 13 C 0.002993 -0.000304 -0.000419 0.000120 -0.000021 0.000413 14 C 0.000156 0.000149 -0.000958 0.000181 0.000001 0.002662 15 C 0.002609 0.001940 -0.019599 -0.002681 -0.000051 -0.035017 16 C -0.039719 -0.087325 0.271529 -0.077313 0.001313 0.353214 17 C 0.289458 -0.096159 -0.033086 0.001680 -0.065587 -0.032959 18 H -0.025424 0.002457 0.004761 -0.000054 0.000855 -0.006350 19 C 4.397778 0.206744 -0.035033 0.000677 0.604838 0.001867 20 O 0.206744 8.349543 0.207210 -0.065048 -0.067420 0.000494 21 C -0.035033 0.207210 4.394703 0.610189 0.000694 -0.029636 22 O 0.000677 -0.065048 0.610189 7.949816 -0.000026 -0.000256 23 O 0.604838 -0.067420 0.000694 -0.000026 7.946650 0.000107 24 H 0.001867 0.000494 -0.029636 -0.000256 0.000107 0.530270 25 H 0.000131 0.000506 -0.003214 0.014009 0.000001 0.003466 26 C -0.000109 -0.000023 0.002081 0.000120 0.000000 0.000625 27 C 0.000003 0.000000 0.000101 -0.000005 0.000000 0.001695 28 C 0.000000 0.000000 0.000002 0.000000 0.000000 -0.000187 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000022 30 C 0.000000 0.000000 -0.000002 0.000000 0.000000 -0.000182 31 C -0.000001 -0.000004 0.000126 -0.000100 0.000000 0.002302 32 H 0.000000 0.000002 0.000192 0.000342 0.000000 0.000380 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 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 0.000003 36 H 0.000022 0.000000 -0.000003 0.000000 0.000000 0.000222 37 H 0.000005 0.000001 -0.000061 -0.000009 0.000000 -0.000144 38 H -0.000066 -0.000001 0.000026 0.000001 0.000000 0.000014 39 H -0.003475 0.003246 0.003944 -0.000195 -0.000450 -0.000091 25 26 27 28 29 30 1 C 0.000427 0.000402 0.000009 -0.000001 0.000000 0.000000 2 C -0.000008 0.000011 0.000007 0.000000 0.000000 0.000000 3 C 0.000001 0.000004 -0.000046 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000002 -0.000025 -0.000116 0.000001 0.000000 0.000000 13 C 0.001141 -0.002056 0.000646 0.000033 0.000000 0.000003 14 C -0.036747 -0.039699 -0.007237 0.000307 0.000009 -0.000203 15 C 0.365719 0.329215 -0.061965 0.005991 0.000370 0.006138 16 C -0.059533 -0.030909 -0.005950 -0.000006 0.000033 -0.000142 17 C 0.003540 -0.001317 0.000648 -0.000003 -0.000001 0.000004 18 H -0.000117 0.000365 0.000457 0.000011 0.000000 -0.000001 19 C 0.000131 -0.000109 0.000003 0.000000 0.000000 0.000000 20 O 0.000506 -0.000023 0.000000 0.000000 0.000000 0.000000 21 C -0.003214 0.002081 0.000101 0.000002 0.000000 -0.000002 22 O 0.014009 0.000120 -0.000005 0.000000 0.000000 0.000000 23 O 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.003466 0.000625 0.001695 -0.000187 -0.000022 -0.000182 25 H 0.562023 -0.040165 0.005903 -0.000147 0.000000 0.000218 26 C -0.040165 4.723633 0.538292 -0.018137 -0.034782 -0.019560 27 C 0.005903 0.538292 5.001156 0.520410 -0.036046 -0.044577 28 C -0.000147 -0.018137 0.520410 4.865956 0.549770 -0.025871 29 C 0.000000 -0.034782 -0.036046 0.549770 4.851223 0.549252 30 C 0.000218 -0.019560 -0.044577 -0.025871 0.549252 4.867416 31 C -0.007939 0.533723 -0.053336 -0.045181 -0.035425 0.518077 32 H 0.007115 -0.044704 0.006178 0.000334 0.004646 -0.043819 33 H -0.000009 0.003758 0.000801 0.004577 -0.042822 0.357642 34 H 0.000000 0.000688 0.004718 -0.042837 0.359740 -0.042705 35 H 0.000003 0.003553 -0.040051 0.357805 -0.042300 0.004592 36 H 0.000184 -0.045188 0.349481 -0.043749 0.004599 0.000323 37 H -0.002331 0.001116 -0.000049 -0.000099 -0.000007 -0.000020 38 H -0.000145 -0.000030 -0.000044 0.000000 0.000000 0.000000 39 H 0.000132 -0.000031 0.000001 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C -0.000012 0.000000 0.000000 0.000000 0.000000 -0.000306 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000058 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000049 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 12 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.001407 13 C -0.000193 -0.000003 0.000000 0.000000 0.000000 0.002095 14 C 0.003138 0.000226 0.000002 0.000000 -0.000002 0.010944 15 C -0.042443 -0.009657 -0.000164 0.000007 -0.000171 -0.010944 16 C -0.003154 -0.000061 0.000001 0.000000 -0.000001 -0.000046 17 C 0.000143 0.000006 0.000000 0.000000 0.000000 0.000408 18 H 0.000018 0.000000 0.000000 0.000000 0.000000 0.000541 19 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000022 20 O -0.000004 0.000002 0.000000 0.000000 0.000000 0.000000 21 C 0.000126 0.000192 0.000000 0.000000 0.000000 -0.000003 22 O -0.000100 0.000342 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.002302 0.000380 0.000005 0.000000 0.000003 0.000222 25 H -0.007939 0.007115 -0.000009 0.000000 0.000003 0.000184 26 C 0.533723 -0.044704 0.003758 0.000688 0.003553 -0.045188 27 C -0.053336 0.006178 0.000801 0.004718 -0.040051 0.349481 28 C -0.045181 0.000334 0.004577 -0.042837 0.357805 -0.043749 29 C -0.035425 0.004646 -0.042822 0.359740 -0.042300 0.004599 30 C 0.518077 -0.043819 0.357642 -0.042705 0.004592 0.000323 31 C 4.992927 0.355223 -0.038841 0.004686 0.000822 0.006309 32 H 0.355223 0.588772 -0.005389 -0.000172 0.000017 -0.000163 33 H -0.038841 -0.005389 0.590395 -0.005465 -0.000185 0.000017 34 H 0.004686 -0.000172 -0.005465 0.593323 -0.005487 -0.000173 35 H 0.000822 0.000017 -0.000185 -0.005487 0.593274 -0.005161 36 H 0.006309 -0.000163 0.000017 -0.000173 -0.005161 0.597194 37 H 0.000637 0.000014 0.000000 0.000000 0.000001 0.000209 38 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000036 39 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000012 37 38 39 1 C 0.005400 -0.058103 0.358837 2 C -0.000071 0.000238 -0.034592 3 C -0.000020 0.000161 0.005903 4 C 0.000000 -0.000117 -0.000172 5 C 0.000000 -0.000015 0.000004 6 C 0.000000 -0.000041 0.000133 7 C 0.000001 0.000991 -0.007197 8 H 0.000000 0.000011 0.007347 9 H 0.000000 0.000000 -0.000010 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000003 0.000003 12 H 0.000015 0.000596 0.000197 13 C -0.034777 0.364020 -0.045134 14 C 0.361667 -0.034813 -0.000858 15 C -0.054791 0.005386 0.000526 16 C 0.005433 -0.000095 -0.003462 17 C 0.000117 0.005046 -0.050429 18 H -0.000007 -0.000054 0.005430 19 C 0.000005 -0.000066 -0.003475 20 O 0.000001 -0.000001 0.003246 21 C -0.000061 0.000026 0.003944 22 O -0.000009 0.000001 -0.000195 23 O 0.000000 0.000000 -0.000450 24 H -0.000144 0.000014 -0.000091 25 H -0.002331 -0.000145 0.000132 26 C 0.001116 -0.000030 -0.000031 27 C -0.000049 -0.000044 0.000001 28 C -0.000099 0.000000 0.000000 29 C -0.000007 0.000000 0.000000 30 C -0.000020 0.000000 0.000000 31 C 0.000637 0.000002 0.000001 32 H 0.000014 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 35 H 0.000001 0.000000 0.000000 36 H 0.000209 0.000036 0.000012 37 H 0.581938 -0.008519 -0.000166 38 H -0.008519 0.579197 0.000100 39 H -0.000166 0.000100 0.594837 Mulliken charges: 1 1 C -0.221343 2 C 0.165307 3 C -0.182490 4 C -0.129817 5 C -0.126896 6 C -0.127965 7 C -0.175927 8 H 0.136177 9 H 0.136393 10 H 0.133231 11 H 0.132293 12 H 0.131165 13 C -0.120184 14 C -0.113994 15 C -0.217862 16 C -0.231862 17 C -0.214350 18 H 0.186001 19 C 0.618008 20 O -0.453592 21 C 0.627729 22 O -0.431496 23 O -0.422072 24 H 0.203600 25 H 0.185838 26 C 0.139150 27 C -0.181085 28 C -0.128980 29 C -0.128235 30 C -0.126584 31 C -0.191507 32 H 0.140523 33 H 0.135677 34 H 0.133678 35 H 0.133288 36 H 0.131836 37 H 0.144519 38 H 0.146218 39 H 0.165610 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055733 2 C 0.165307 3 C -0.051325 4 C 0.002475 5 C 0.006335 6 C 0.008429 7 C -0.039749 13 C 0.026034 14 C 0.030525 15 C -0.032024 16 C -0.028262 17 C -0.028349 19 C 0.618008 20 O -0.453592 21 C 0.627729 22 O -0.431496 23 O -0.422072 26 C 0.139150 27 C -0.049249 28 C 0.004308 29 C 0.005443 30 C 0.009093 31 C -0.050984 Electronic spatial extent (au): = 7679.7965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9869 Y= -4.2217 Z= 0.5855 Tot= 4.3749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.6788 YY= -140.2733 ZZ= -134.5598 XY= 1.2751 XZ= -7.0731 YZ= 3.5884 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.1585 YY= -8.4360 ZZ= -2.7225 XY= 1.2751 XZ= -7.0731 YZ= 3.5884 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2052 YYY= -55.0750 ZZZ= 4.9316 XYY= -9.7199 XXY= -11.7966 XXZ= -13.1829 XZZ= 12.9415 YZZ= 2.9246 YYZ= -14.6508 XYZ= -13.9071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6451.9542 YYYY= -2593.8297 ZZZZ= -727.8375 XXXY= 33.5279 XXXZ= -42.6973 YYYX= -22.7484 YYYZ= 17.3876 ZZZX= 9.9018 ZZZY= -15.1355 XXYY= -1552.6772 XXZZ= -1396.6678 YYZZ= -548.3188 XXYZ= 105.6484 YYXZ= -50.8423 ZZXY= 2.3234 N-N= 1.814653701591D+03 E-N=-5.946795510425D+03 KE= 9.880968040405D+02 1\1\GINC-COMPUTE-0-1\FOpt\RB3LYP\6-31G(d)\C20H16O3\BESSELMAN\24-Mar-20 18\0\\#N B3LYP/6-31G(d) OPT FREQ Geom=Connectivity\\C20H16O3 exo D-A p roduct\\0,1\C,-0.0138048549,0.040401442,0.0969260202\C,-0.1162124562,0 .0328951098,1.617333374\C,1.0343389172,0.1233981482,2.4130292592\C,0.9 423840003,0.1029832826,3.804458135\C,-0.3048987009,-0.0077680415,4.422 3945319\C,-1.4562579182,-0.0986944919,3.639727965\C,-1.360795129,-0.07 7964727,2.2475926286\H,-2.2626655965,-0.154971317,1.645526523\H,-2.431 4994535,-0.1860285098,4.1108003947\H,-0.3781361957,-0.0218838332,5.506 4408932\H,1.8446349877,0.1771711117,4.4058841538\H,2.0084720966,0.2194 892074,1.9385093262\C,0.930769867,1.1031371189,-0.419413987\C,1.690424 5857,0.9930568521,-1.5112501776\C,1.7596853808,-0.2133405009,-2.413131 1881\C,0.8540720339,-1.3680742402,-1.9178039171\C,0.3814859994,-1.3744 199927,-0.450763507\H,1.1020484471,-1.8331145206,0.2288079111\C,-0.873 2405093,-2.2292165069,-0.5374696002\O,-1.3752422143,-2.1445942589,-1.8 423813066\C,-0.4594716945,-1.5150558594,-2.6758832813\O,-0.7324274208, -1.209419564,-3.8012436382\O,-1.4440065303,-2.8556102963,0.3059205472\ H,1.377798333,-2.3171168782,-2.0985817048\H,1.3647262679,0.0813981701, -3.3955546418\C,3.1980299157,-0.6791023932,-2.6411843896\C,4.125078258 4,-0.7344815221,-1.5923608141\C,5.4224584467,-1.2001294747,-1.81169896 62\C,5.8132701588,-1.6154674304,-3.0857887198\C,4.8986114788,-1.561215 7927,-4.1388941466\C,3.602048025,-1.0957307921,-3.9163872174\H,2.89351 4628,-1.0550360928,-4.7409704962\H,5.1944199528,-1.8772207852,-5.13577 48266\H,6.8242688074,-1.9748255198,-3.2574873735\H,6.1293448748,-1.234 3299168,-0.9867376316\H,3.8316291427,-0.4000700879,-0.6004857331\H,2.3 167161082,1.8322036322,-1.8083098527\H,0.9392462505,2.0334864579,0.144 8862088\H,-1.0157883481,0.2822529836,-0.2907662463\\Version=EM64L-G09R evD.01\State=1-A\HF=-997.4382585\RMSD=5.268e-09\RMSF=4.700e-06\Dipole= 1.4788806,0.6672872,0.5746601\Quadrupole=0.2538379,-2.6112795,2.357441 6,-6.741809,-5.5941394,2.9719402\PG=C01 [X(C20H16O3)]\\@ EDUCATION DOESN'T COST ... IT PAYS! -- POSTMARK, UNIV. OF MISSISSIPPI, DEC 78 Job cpu time: 0 days 2 hours 17 minutes 38.4 seconds. File lengths (MBytes): RWF= 90 Int= 0 D2E= 0 Chk= 11 Scr= 1 Normal termination of Gaussian 09 at Sat Mar 24 12:19:15 2018. 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-13362/246454/Gau-26976.chk" ------------------------ C20H16O3 exo D-A product ------------------------ Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-0.0138048549,0.040401442,0.0969260202 C,0,-0.1162124562,0.0328951098,1.617333374 C,0,1.0343389172,0.1233981482,2.4130292592 C,0,0.9423840003,0.1029832826,3.804458135 C,0,-0.3048987009,-0.0077680415,4.4223945319 C,0,-1.4562579182,-0.0986944919,3.639727965 C,0,-1.360795129,-0.077964727,2.2475926286 H,0,-2.2626655965,-0.154971317,1.645526523 H,0,-2.4314994535,-0.1860285098,4.1108003947 H,0,-0.3781361957,-0.0218838332,5.5064408932 H,0,1.8446349877,0.1771711117,4.4058841538 H,0,2.0084720966,0.2194892074,1.9385093262 C,0,0.930769867,1.1031371189,-0.419413987 C,0,1.6904245857,0.9930568521,-1.5112501776 C,0,1.7596853808,-0.2133405009,-2.4131311881 C,0,0.8540720339,-1.3680742402,-1.9178039171 C,0,0.3814859994,-1.3744199927,-0.450763507 H,0,1.1020484471,-1.8331145206,0.2288079111 C,0,-0.8732405093,-2.2292165069,-0.5374696002 O,0,-1.3752422143,-2.1445942589,-1.8423813066 C,0,-0.4594716945,-1.5150558594,-2.6758832813 O,0,-0.7324274208,-1.209419564,-3.8012436382 O,0,-1.4440065303,-2.8556102963,0.3059205472 H,0,1.377798333,-2.3171168782,-2.0985817048 H,0,1.3647262679,0.0813981701,-3.3955546418 C,0,3.1980299157,-0.6791023932,-2.6411843896 C,0,4.1250782584,-0.7344815221,-1.5923608141 C,0,5.4224584467,-1.2001294747,-1.8116989662 C,0,5.8132701588,-1.6154674304,-3.0857887198 C,0,4.8986114788,-1.5612157927,-4.1388941466 C,0,3.602048025,-1.0957307921,-3.9163872174 H,0,2.893514628,-1.0550360928,-4.7409704962 H,0,5.1944199528,-1.8772207852,-5.1357748266 H,0,6.8242688074,-1.9748255198,-3.2574873735 H,0,6.1293448748,-1.2343299168,-0.9867376316 H,0,3.8316291427,-0.4000700879,-0.6004857331 H,0,2.3167161082,1.8322036322,-1.8083098527 H,0,0.9392462505,2.0334864579,0.1448862088 H,0,-1.0157883481,0.2822529836,-0.2907662463 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5239 calculate D2E/DX2 analytically ! ! R2 R(1,13) 1.5127 calculate D2E/DX2 analytically ! ! R3 R(1,17) 1.5678 calculate D2E/DX2 analytically ! ! R4 R(1,39) 1.1013 calculate D2E/DX2 analytically ! ! R5 R(2,3) 1.4018 calculate D2E/DX2 analytically ! ! R6 R(2,7) 1.3995 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.3946 calculate D2E/DX2 analytically ! ! R8 R(3,12) 1.0878 calculate D2E/DX2 analytically ! ! R9 R(4,5) 1.3964 calculate D2E/DX2 analytically ! ! R10 R(4,11) 1.0869 calculate D2E/DX2 analytically ! ! R11 R(5,6) 1.3952 calculate D2E/DX2 analytically ! ! R12 R(5,10) 1.0866 calculate D2E/DX2 analytically ! ! R13 R(6,7) 1.3956 calculate D2E/DX2 analytically ! ! R14 R(6,9) 1.0866 calculate D2E/DX2 analytically ! ! R15 R(7,8) 1.0871 calculate D2E/DX2 analytically ! ! R16 R(13,14) 1.3347 calculate D2E/DX2 analytically ! ! R17 R(13,38) 1.0881 calculate D2E/DX2 analytically ! ! R18 R(14,15) 1.5078 calculate D2E/DX2 analytically ! ! R19 R(14,37) 1.0884 calculate D2E/DX2 analytically ! ! R20 R(15,16) 1.5488 calculate D2E/DX2 analytically ! ! R21 R(15,25) 1.0991 calculate D2E/DX2 analytically ! ! R22 R(15,26) 1.529 calculate D2E/DX2 analytically ! ! R23 R(16,17) 1.5413 calculate D2E/DX2 analytically ! ! R24 R(16,21) 1.5237 calculate D2E/DX2 analytically ! ! R25 R(16,24) 1.0989 calculate D2E/DX2 analytically ! ! R26 R(17,18) 1.0915 calculate D2E/DX2 analytically ! ! R27 R(17,19) 1.5207 calculate D2E/DX2 analytically ! ! R28 R(19,20) 1.4007 calculate D2E/DX2 analytically ! ! R29 R(19,23) 1.1956 calculate D2E/DX2 analytically ! ! R30 R(20,21) 1.3891 calculate D2E/DX2 analytically ! ! R31 R(21,22) 1.1976 calculate D2E/DX2 analytically ! ! R32 R(26,27) 1.4009 calculate D2E/DX2 analytically ! ! R33 R(26,31) 1.4011 calculate D2E/DX2 analytically ! ! R34 R(27,28) 1.3958 calculate D2E/DX2 analytically ! ! R35 R(27,36) 1.0871 calculate D2E/DX2 analytically ! ! R36 R(28,29) 1.3959 calculate D2E/DX2 analytically ! ! R37 R(28,35) 1.0869 calculate D2E/DX2 analytically ! ! R38 R(29,30) 1.3959 calculate D2E/DX2 analytically ! ! R39 R(29,34) 1.0866 calculate D2E/DX2 analytically ! ! R40 R(30,31) 1.3954 calculate D2E/DX2 analytically ! ! R41 R(30,33) 1.0868 calculate D2E/DX2 analytically ! ! R42 R(31,32) 1.0879 calculate D2E/DX2 analytically ! ! A1 A(2,1,13) 112.705 calculate D2E/DX2 analytically ! ! A2 A(2,1,17) 111.1644 calculate D2E/DX2 analytically ! ! A3 A(2,1,39) 106.9288 calculate D2E/DX2 analytically ! ! A4 A(13,1,17) 110.9356 calculate D2E/DX2 analytically ! ! A5 A(13,1,39) 107.0788 calculate D2E/DX2 analytically ! ! A6 A(17,1,39) 107.7346 calculate D2E/DX2 analytically ! ! A7 A(1,2,3) 120.7206 calculate D2E/DX2 analytically ! ! A8 A(1,2,7) 120.6298 calculate D2E/DX2 analytically ! ! A9 A(3,2,7) 118.6466 calculate D2E/DX2 analytically ! ! A10 A(2,3,4) 120.7477 calculate D2E/DX2 analytically ! ! A11 A(2,3,12) 119.5436 calculate D2E/DX2 analytically ! ! A12 A(4,3,12) 119.7065 calculate D2E/DX2 analytically ! ! A13 A(3,4,5) 120.1046 calculate D2E/DX2 analytically ! ! A14 A(3,4,11) 119.7595 calculate D2E/DX2 analytically ! ! A15 A(5,4,11) 120.1356 calculate D2E/DX2 analytically ! ! A16 A(4,5,6) 119.6079 calculate D2E/DX2 analytically ! ! A17 A(4,5,10) 120.1804 calculate D2E/DX2 analytically ! ! A18 A(6,5,10) 120.2117 calculate D2E/DX2 analytically ! ! A19 A(5,6,7) 120.1452 calculate D2E/DX2 analytically ! ! A20 A(5,6,9) 120.1806 calculate D2E/DX2 analytically ! ! A21 A(7,6,9) 119.6742 calculate D2E/DX2 analytically ! ! A22 A(2,7,6) 120.748 calculate D2E/DX2 analytically ! ! A23 A(2,7,8) 119.603 calculate D2E/DX2 analytically ! ! A24 A(6,7,8) 119.6479 calculate D2E/DX2 analytically ! ! A25 A(1,13,14) 125.2192 calculate D2E/DX2 analytically ! ! A26 A(1,13,38) 115.3735 calculate D2E/DX2 analytically ! ! A27 A(14,13,38) 119.362 calculate D2E/DX2 analytically ! ! A28 A(13,14,15) 125.5521 calculate D2E/DX2 analytically ! ! A29 A(13,14,37) 119.1565 calculate D2E/DX2 analytically ! ! A30 A(15,14,37) 115.2881 calculate D2E/DX2 analytically ! ! A31 A(14,15,16) 112.2321 calculate D2E/DX2 analytically ! ! A32 A(14,15,25) 107.6724 calculate D2E/DX2 analytically ! ! A33 A(14,15,26) 112.0953 calculate D2E/DX2 analytically ! ! A34 A(16,15,25) 106.0021 calculate D2E/DX2 analytically ! ! A35 A(16,15,26) 111.7548 calculate D2E/DX2 analytically ! ! A36 A(25,15,26) 106.6435 calculate D2E/DX2 analytically ! ! A37 A(15,16,17) 119.1271 calculate D2E/DX2 analytically ! ! A38 A(15,16,21) 114.6368 calculate D2E/DX2 analytically ! ! A39 A(15,16,24) 108.2156 calculate D2E/DX2 analytically ! ! A40 A(17,16,21) 102.0539 calculate D2E/DX2 analytically ! ! A41 A(17,16,24) 107.4065 calculate D2E/DX2 analytically ! ! A42 A(21,16,24) 104.2228 calculate D2E/DX2 analytically ! ! A43 A(1,17,16) 113.9603 calculate D2E/DX2 analytically ! ! A44 A(1,17,18) 109.1584 calculate D2E/DX2 analytically ! ! A45 A(1,17,19) 108.6114 calculate D2E/DX2 analytically ! ! A46 A(16,17,18) 113.0737 calculate D2E/DX2 analytically ! ! A47 A(16,17,19) 101.5973 calculate D2E/DX2 analytically ! ! A48 A(18,17,19) 110.1186 calculate D2E/DX2 analytically ! ! A49 A(17,19,20) 108.3528 calculate D2E/DX2 analytically ! ! A50 A(17,19,23) 130.4038 calculate D2E/DX2 analytically ! ! A51 A(20,19,23) 121.1802 calculate D2E/DX2 analytically ! ! A52 A(19,20,21) 110.4932 calculate D2E/DX2 analytically ! ! A53 A(16,21,20) 108.2706 calculate D2E/DX2 analytically ! ! A54 A(16,21,22) 129.7435 calculate D2E/DX2 analytically ! ! A55 A(20,21,22) 121.952 calculate D2E/DX2 analytically ! ! A56 A(15,26,27) 121.5269 calculate D2E/DX2 analytically ! ! A57 A(15,26,31) 119.8423 calculate D2E/DX2 analytically ! ! A58 A(27,26,31) 118.61 calculate D2E/DX2 analytically ! ! A59 A(26,27,28) 120.707 calculate D2E/DX2 analytically ! ! A60 A(26,27,36) 119.4926 calculate D2E/DX2 analytically ! ! A61 A(28,27,36) 119.7968 calculate D2E/DX2 analytically ! ! A62 A(27,28,29) 120.1944 calculate D2E/DX2 analytically ! ! A63 A(27,28,35) 119.7185 calculate D2E/DX2 analytically ! ! A64 A(29,28,35) 120.0866 calculate D2E/DX2 analytically ! ! A65 A(28,29,30) 119.5758 calculate D2E/DX2 analytically ! ! A66 A(28,29,34) 120.206 calculate D2E/DX2 analytically ! ! A67 A(30,29,34) 120.2177 calculate D2E/DX2 analytically ! ! A68 A(29,30,31) 120.098 calculate D2E/DX2 analytically ! ! A69 A(29,30,33) 120.156 calculate D2E/DX2 analytically ! ! A70 A(31,30,33) 119.7455 calculate D2E/DX2 analytically ! ! A71 A(26,31,30) 120.8143 calculate D2E/DX2 analytically ! ! A72 A(26,31,32) 119.4013 calculate D2E/DX2 analytically ! ! A73 A(30,31,32) 119.7844 calculate D2E/DX2 analytically ! ! D1 D(13,1,2,3) -44.946 calculate D2E/DX2 analytically ! ! D2 D(13,1,2,7) 135.6932 calculate D2E/DX2 analytically ! ! D3 D(17,1,2,3) 80.3179 calculate D2E/DX2 analytically ! ! D4 D(17,1,2,7) -99.0429 calculate D2E/DX2 analytically ! ! D5 D(39,1,2,3) -162.3416 calculate D2E/DX2 analytically ! ! D6 D(39,1,2,7) 18.2976 calculate D2E/DX2 analytically ! ! D7 D(2,1,13,14) 146.9155 calculate D2E/DX2 analytically ! ! D8 D(2,1,13,38) -35.5589 calculate D2E/DX2 analytically ! ! D9 D(17,1,13,14) 21.5273 calculate D2E/DX2 analytically ! ! D10 D(17,1,13,38) -160.9471 calculate D2E/DX2 analytically ! ! D11 D(39,1,13,14) -95.7776 calculate D2E/DX2 analytically ! ! D12 D(39,1,13,38) 81.748 calculate D2E/DX2 analytically ! ! D13 D(2,1,17,16) -165.1342 calculate D2E/DX2 analytically ! ! D14 D(2,1,17,18) -37.6595 calculate D2E/DX2 analytically ! ! D15 D(2,1,17,19) 82.4215 calculate D2E/DX2 analytically ! ! D16 D(13,1,17,16) -38.8864 calculate D2E/DX2 analytically ! ! D17 D(13,1,17,18) 88.5884 calculate D2E/DX2 analytically ! ! D18 D(13,1,17,19) -151.3306 calculate D2E/DX2 analytically ! ! D19 D(39,1,17,16) 78.0169 calculate D2E/DX2 analytically ! ! D20 D(39,1,17,18) -154.5083 calculate D2E/DX2 analytically ! ! D21 D(39,1,17,19) -34.4274 calculate D2E/DX2 analytically ! ! D22 D(1,2,3,4) -179.3479 calculate D2E/DX2 analytically ! ! D23 D(1,2,3,12) 1.1989 calculate D2E/DX2 analytically ! ! D24 D(7,2,3,4) 0.0254 calculate D2E/DX2 analytically ! ! D25 D(7,2,3,12) -179.4278 calculate D2E/DX2 analytically ! ! D26 D(1,2,7,6) 179.3479 calculate D2E/DX2 analytically ! ! D27 D(1,2,7,8) -0.2712 calculate D2E/DX2 analytically ! ! D28 D(3,2,7,6) -0.026 calculate D2E/DX2 analytically ! ! D29 D(3,2,7,8) -179.645 calculate D2E/DX2 analytically ! ! D30 D(2,3,4,5) -0.0365 calculate D2E/DX2 analytically ! ! D31 D(2,3,4,11) -179.8178 calculate D2E/DX2 analytically ! ! D32 D(12,3,4,5) 179.4158 calculate D2E/DX2 analytically ! ! D33 D(12,3,4,11) -0.3654 calculate D2E/DX2 analytically ! ! D34 D(3,4,5,6) 0.0474 calculate D2E/DX2 analytically ! ! D35 D(3,4,5,10) -179.8831 calculate D2E/DX2 analytically ! ! D36 D(11,4,5,6) 179.8278 calculate D2E/DX2 analytically ! ! D37 D(11,4,5,10) -0.1027 calculate D2E/DX2 analytically ! ! D38 D(4,5,6,7) -0.048 calculate D2E/DX2 analytically ! ! D39 D(4,5,6,9) 179.949 calculate D2E/DX2 analytically ! ! D40 D(10,5,6,7) 179.8825 calculate D2E/DX2 analytically ! ! D41 D(10,5,6,9) -0.1205 calculate D2E/DX2 analytically ! ! D42 D(5,6,7,2) 0.0377 calculate D2E/DX2 analytically ! ! D43 D(5,6,7,8) 179.6566 calculate D2E/DX2 analytically ! ! D44 D(9,6,7,2) -179.9593 calculate D2E/DX2 analytically ! ! D45 D(9,6,7,8) -0.3404 calculate D2E/DX2 analytically ! ! D46 D(1,13,14,15) -0.9462 calculate D2E/DX2 analytically ! ! D47 D(1,13,14,37) 178.3666 calculate D2E/DX2 analytically ! ! D48 D(38,13,14,15) -178.3809 calculate D2E/DX2 analytically ! ! D49 D(38,13,14,37) 0.9319 calculate D2E/DX2 analytically ! ! D50 D(13,14,15,16) -1.2453 calculate D2E/DX2 analytically ! ! D51 D(13,14,15,25) 115.0369 calculate D2E/DX2 analytically ! ! D52 D(13,14,15,26) -127.9772 calculate D2E/DX2 analytically ! ! D53 D(37,14,15,16) 179.4184 calculate D2E/DX2 analytically ! ! D54 D(37,14,15,25) -64.2993 calculate D2E/DX2 analytically ! ! D55 D(37,14,15,26) 52.6865 calculate D2E/DX2 analytically ! ! D56 D(14,15,16,17) -19.0608 calculate D2E/DX2 analytically ! ! D57 D(14,15,16,21) 102.1743 calculate D2E/DX2 analytically ! ! D58 D(14,15,16,24) -142.0098 calculate D2E/DX2 analytically ! ! D59 D(25,15,16,17) -136.3445 calculate D2E/DX2 analytically ! ! D60 D(25,15,16,21) -15.1094 calculate D2E/DX2 analytically ! ! D61 D(25,15,16,24) 100.7065 calculate D2E/DX2 analytically ! ! D62 D(26,15,16,17) 107.8542 calculate D2E/DX2 analytically ! ! D63 D(26,15,16,21) -130.9108 calculate D2E/DX2 analytically ! ! D64 D(26,15,16,24) -15.0948 calculate D2E/DX2 analytically ! ! D65 D(14,15,26,27) 42.4817 calculate D2E/DX2 analytically ! ! D66 D(14,15,26,31) -139.1994 calculate D2E/DX2 analytically ! ! D67 D(16,15,26,27) -84.5074 calculate D2E/DX2 analytically ! ! D68 D(16,15,26,31) 93.8115 calculate D2E/DX2 analytically ! ! D69 D(25,15,26,27) 160.0832 calculate D2E/DX2 analytically ! ! D70 D(25,15,26,31) -21.5979 calculate D2E/DX2 analytically ! ! D71 D(15,16,17,1) 40.0192 calculate D2E/DX2 analytically ! ! D72 D(15,16,17,18) -85.408 calculate D2E/DX2 analytically ! ! D73 D(15,16,17,19) 156.6169 calculate D2E/DX2 analytically ! ! D74 D(21,16,17,1) -87.3507 calculate D2E/DX2 analytically ! ! D75 D(21,16,17,18) 147.2221 calculate D2E/DX2 analytically ! ! D76 D(21,16,17,19) 29.247 calculate D2E/DX2 analytically ! ! D77 D(24,16,17,1) 163.3662 calculate D2E/DX2 analytically ! ! D78 D(24,16,17,18) 37.939 calculate D2E/DX2 analytically ! ! D79 D(24,16,17,19) -80.0361 calculate D2E/DX2 analytically ! ! D80 D(15,16,21,20) -155.3577 calculate D2E/DX2 analytically ! ! D81 D(15,16,21,22) 26.7665 calculate D2E/DX2 analytically ! ! D82 D(17,16,21,20) -25.1544 calculate D2E/DX2 analytically ! ! D83 D(17,16,21,22) 156.9698 calculate D2E/DX2 analytically ! ! D84 D(24,16,21,20) 86.5421 calculate D2E/DX2 analytically ! ! D85 D(24,16,21,22) -91.3337 calculate D2E/DX2 analytically ! ! D86 D(1,17,19,20) 95.1075 calculate D2E/DX2 analytically ! ! D87 D(1,17,19,23) -81.9664 calculate D2E/DX2 analytically ! ! D88 D(16,17,19,20) -25.3271 calculate D2E/DX2 analytically ! ! D89 D(16,17,19,23) 157.5991 calculate D2E/DX2 analytically ! ! D90 D(18,17,19,20) -145.4102 calculate D2E/DX2 analytically ! ! D91 D(18,17,19,23) 37.5159 calculate D2E/DX2 analytically ! ! D92 D(17,19,20,21) 10.3143 calculate D2E/DX2 analytically ! ! D93 D(23,19,20,21) -172.2899 calculate D2E/DX2 analytically ! ! D94 D(19,20,21,16) 9.8461 calculate D2E/DX2 analytically ! ! D95 D(19,20,21,22) -172.0789 calculate D2E/DX2 analytically ! ! D96 D(15,26,27,28) 178.0772 calculate D2E/DX2 analytically ! ! D97 D(15,26,27,36) -2.6162 calculate D2E/DX2 analytically ! ! D98 D(31,26,27,28) -0.2618 calculate D2E/DX2 analytically ! ! D99 D(31,26,27,36) 179.0447 calculate D2E/DX2 analytically ! ! D100 D(15,26,31,30) -178.1334 calculate D2E/DX2 analytically ! ! D101 D(15,26,31,32) 1.8337 calculate D2E/DX2 analytically ! ! D102 D(27,26,31,30) 0.2344 calculate D2E/DX2 analytically ! ! D103 D(27,26,31,32) -179.7986 calculate D2E/DX2 analytically ! ! D104 D(26,27,28,29) 0.1259 calculate D2E/DX2 analytically ! ! D105 D(26,27,28,35) 179.8744 calculate D2E/DX2 analytically ! ! D106 D(36,27,28,29) -179.1786 calculate D2E/DX2 analytically ! ! D107 D(36,27,28,35) 0.5699 calculate D2E/DX2 analytically ! ! D108 D(27,28,29,30) 0.0428 calculate D2E/DX2 analytically ! ! D109 D(27,28,29,34) 179.791 calculate D2E/DX2 analytically ! ! D110 D(35,28,29,30) -179.7048 calculate D2E/DX2 analytically ! ! D111 D(35,28,29,34) 0.0434 calculate D2E/DX2 analytically ! ! D112 D(28,29,30,31) -0.0702 calculate D2E/DX2 analytically ! ! D113 D(28,29,30,33) 179.673 calculate D2E/DX2 analytically ! ! D114 D(34,29,30,31) -179.8184 calculate D2E/DX2 analytically ! ! D115 D(34,29,30,33) -0.0751 calculate D2E/DX2 analytically ! ! D116 D(29,30,31,26) -0.0706 calculate D2E/DX2 analytically ! ! D117 D(29,30,31,32) 179.9625 calculate D2E/DX2 analytically ! ! D118 D(33,30,31,26) -179.8149 calculate D2E/DX2 analytically ! ! D119 D(33,30,31,32) 0.2182 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 -0.013805 0.040401 0.096926 2 6 0 -0.116212 0.032895 1.617333 3 6 0 1.034339 0.123398 2.413029 4 6 0 0.942384 0.102983 3.804458 5 6 0 -0.304899 -0.007768 4.422395 6 6 0 -1.456258 -0.098694 3.639728 7 6 0 -1.360795 -0.077965 2.247593 8 1 0 -2.262666 -0.154971 1.645527 9 1 0 -2.431499 -0.186029 4.110800 10 1 0 -0.378136 -0.021884 5.506441 11 1 0 1.844635 0.177171 4.405884 12 1 0 2.008472 0.219489 1.938509 13 6 0 0.930770 1.103137 -0.419414 14 6 0 1.690425 0.993057 -1.511250 15 6 0 1.759685 -0.213341 -2.413131 16 6 0 0.854072 -1.368074 -1.917804 17 6 0 0.381486 -1.374420 -0.450764 18 1 0 1.102048 -1.833115 0.228808 19 6 0 -0.873241 -2.229217 -0.537470 20 8 0 -1.375242 -2.144594 -1.842381 21 6 0 -0.459472 -1.515056 -2.675883 22 8 0 -0.732427 -1.209420 -3.801244 23 8 0 -1.444007 -2.855610 0.305921 24 1 0 1.377798 -2.317117 -2.098582 25 1 0 1.364726 0.081398 -3.395555 26 6 0 3.198030 -0.679102 -2.641184 27 6 0 4.125078 -0.734482 -1.592361 28 6 0 5.422458 -1.200129 -1.811699 29 6 0 5.813270 -1.615467 -3.085789 30 6 0 4.898611 -1.561216 -4.138894 31 6 0 3.602048 -1.095731 -3.916387 32 1 0 2.893515 -1.055036 -4.740970 33 1 0 5.194420 -1.877221 -5.135775 34 1 0 6.824269 -1.974826 -3.257487 35 1 0 6.129345 -1.234330 -0.986738 36 1 0 3.831629 -0.400070 -0.600486 37 1 0 2.316716 1.832204 -1.808310 38 1 0 0.939246 2.033486 0.144886 39 1 0 -1.015788 0.282253 -0.290766 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523871 0.000000 3 C 2.543586 1.401817 0.000000 4 C 3.829361 2.430854 1.394613 0.000000 5 C 4.335520 2.811694 2.418328 1.396361 0.000000 6 C 3.827723 2.429633 2.785173 2.412736 1.395157 7 C 2.540425 1.399465 2.409270 2.785894 2.418596 8 H 2.737464 2.154843 3.396585 3.872966 3.400811 9 H 4.691237 3.409671 3.871719 3.400068 2.156687 10 H 5.422128 3.898302 3.403732 2.157802 1.086609 11 H 4.694638 3.412001 2.151962 1.086864 2.157538 12 H 2.741004 2.156909 1.087813 2.152181 3.401914 13 C 1.512691 2.527831 2.998891 4.340684 5.118994 14 C 2.529463 3.738166 4.072680 5.441374 6.339645 15 C 3.083835 4.452445 4.891967 6.279049 7.143471 16 C 2.606943 3.924457 4.584005 5.908984 6.587242 17 C 1.567781 2.550542 3.297118 4.539189 5.107498 18 H 2.184624 2.625672 2.933147 4.069305 4.785139 19 C 2.508436 3.214563 4.228368 5.252427 5.464256 20 O 3.223140 4.277411 5.390583 6.504598 6.705153 21 C 3.210380 4.576646 5.550949 6.824813 7.258192 22 O 4.156224 5.593214 6.596594 7.897727 8.321957 23 O 3.236671 3.438939 4.410963 5.166033 5.133530 24 H 3.509232 4.643560 5.140886 6.394713 7.119529 25 H 3.754923 5.227292 5.818124 7.212421 7.994744 26 C 4.281450 5.442988 5.556135 6.873566 7.912986 27 C 4.537013 5.373970 5.131450 6.321119 7.505337 28 C 5.893617 6.629893 6.233430 7.301396 8.549168 29 C 6.842980 7.745658 7.489916 8.611278 9.817816 30 C 6.681256 7.798962 7.790907 9.028740 10.138313 31 C 5.520133 6.761754 6.938366 8.253616 9.272711 32 H 5.749585 7.118292 7.484982 8.841508 9.761858 33 H 7.627846 8.800899 8.848344 10.095979 11.184631 34 H 7.878609 8.715796 8.371415 9.422576 10.661845 35 H 6.366911 6.884332 6.273829 7.186691 8.494861 36 H 3.932907 4.548806 4.144891 5.291912 6.518749 37 H 3.503114 4.570742 4.731196 6.031762 7.005715 38 H 2.209750 2.698974 2.966809 4.137550 4.900173 39 H 1.101258 2.124208 3.396876 4.542845 4.775286 6 7 8 9 10 6 C 0.000000 7 C 1.395559 0.000000 8 H 2.151813 1.087099 0.000000 9 H 1.086569 2.151657 2.471244 0.000000 10 H 2.157050 3.404241 4.298351 2.488183 0.000000 11 H 3.399852 3.872738 4.959820 4.301664 2.488284 12 H 3.872950 3.396465 4.297520 4.959500 4.299337 13 C 4.859932 3.709339 4.005602 5.787024 6.172087 14 C 6.134012 4.958420 5.187497 7.070216 7.386274 15 C 6.855110 5.610532 5.714492 7.754254 8.205276 16 C 6.151025 4.890864 4.887023 6.966799 7.645258 17 C 4.662285 3.463736 3.587900 5.489356 6.155864 18 H 4.602990 3.636157 4.018029 5.501701 5.772773 19 C 4.725253 3.552769 3.316394 5.311234 6.453394 20 O 5.851990 4.582472 4.112374 6.355473 7.713968 21 C 6.548787 5.207517 4.876056 7.191264 8.317849 22 O 7.558154 6.185746 5.755067 8.156875 9.389822 23 O 4.326084 3.390034 3.123811 4.751728 6.017599 24 H 6.773586 5.603832 5.652097 7.590040 8.135587 25 H 7.581925 6.268889 6.215009 8.415950 9.071591 26 C 7.838949 6.711512 6.962026 8.804773 8.922146 27 C 7.676607 6.728377 7.184916 8.707213 8.436808 28 C 8.845787 7.984337 8.491519 9.888835 9.412244 29 C 10.018943 9.070617 9.473074 11.036776 10.709782 30 C 10.150384 9.064625 9.312408 11.121112 11.101626 31 C 9.147427 7.978741 8.137246 10.083005 10.285169 32 H 9.490586 8.239772 8.257339 10.366523 10.806505 33 H 11.153660 10.036049 10.225474 12.104294 12.155345 34 H 10.938856 10.044862 10.484455 11.964978 11.510650 35 H 8.957412 8.240162 8.861133 10.018577 9.272470 36 H 6.784688 5.930984 6.499621 7.840205 7.426958 37 H 6.902522 5.798550 6.070304 7.852049 8.012830 38 H 4.743264 3.764278 4.158546 5.658326 5.891206 39 H 3.973401 2.586900 2.344162 4.647291 5.840095 11 12 13 14 15 11 H 0.000000 12 H 2.473170 0.000000 13 C 4.997606 2.738992 0.000000 14 C 5.975109 3.549704 1.334653 0.000000 15 C 6.830716 4.380184 2.528858 1.507840 0.000000 16 C 6.584681 4.327141 2.891010 2.537659 1.548837 17 C 5.304269 3.300948 2.537910 2.905667 2.664287 18 H 4.694747 2.820969 3.011827 3.370643 3.167964 19 C 6.133049 4.520055 3.791170 4.231273 3.809746 20 O 7.402636 5.597638 4.229691 4.399183 3.726026 21 C 7.637013 5.512895 3.725501 3.502721 2.586148 22 O 8.713256 6.519131 4.421642 3.995646 3.021532 23 O 6.068165 4.903182 4.673045 5.285736 4.963716 24 H 6.981940 4.809389 3.836349 3.376380 2.161170 25 H 7.816772 5.374543 3.176426 2.118444 1.099099 26 C 7.226760 4.816234 3.640482 2.519076 1.528979 27 C 6.481549 4.225769 3.867331 2.986387 2.557408 28 C 7.304527 5.266373 5.236293 4.339172 3.840752 29 C 8.665378 6.564078 6.191864 5.126541 4.341656 30 C 9.239156 6.961225 6.056160 4.870450 3.827255 31 C 8.600522 6.208792 4.919306 3.715107 2.536275 32 H 9.288888 6.857344 5.214013 4.009140 2.722656 33 H 10.319149 8.036912 7.021774 5.801177 4.688143 34 H 9.389095 7.416556 7.229235 6.181749 5.428238 35 H 7.030750 5.258541 5.728070 4.994034 4.708603 36 H 5.417111 3.186574 3.272217 2.712020 2.759258 37 H 6.448116 4.090784 2.093183 1.088418 2.204619 38 H 4.735160 2.766029 1.088144 2.095125 3.502114 39 H 5.500144 3.757627 2.116481 3.052607 3.528923 16 17 18 19 20 16 C 0.000000 17 C 1.541293 0.000000 18 H 2.210361 1.091526 0.000000 19 C 2.372867 1.520702 2.155422 0.000000 20 O 2.361888 2.369781 3.244043 1.400700 0.000000 21 C 1.523708 2.382886 3.313116 2.292170 1.389129 22 O 2.467691 3.534649 4.471645 3.422285 2.263825 23 O 3.526880 2.469599 2.744784 1.195596 2.263951 24 H 1.098932 2.143973 2.393123 2.740798 2.770313 25 H 2.132014 3.428989 4.107355 4.303032 3.856788 26 C 2.547960 3.635152 3.736541 4.837738 4.868323 27 C 3.347661 3.965760 3.696263 5.322614 5.683701 28 C 4.572704 5.224359 4.819780 6.505268 6.863067 29 C 5.100886 6.041998 5.764506 7.181925 7.314421 30 C 4.618316 5.834520 5.793500 6.835990 6.706381 31 C 3.408794 4.739223 4.896568 5.721021 5.493181 32 H 3.496797 4.981784 5.339799 5.765116 5.273636 33 H 5.427079 6.735464 6.747459 7.621339 7.353801 34 H 6.148670 7.053200 6.702100 8.167917 8.322459 35 H 5.358477 5.774493 5.206708 7.087160 7.607860 36 H 3.396793 3.588212 3.192484 5.048321 5.630025 37 H 3.520383 3.983777 4.365756 5.318458 5.426476 38 H 3.979015 3.504243 3.870937 4.682025 5.173243 39 H 2.977786 2.173141 3.038087 2.527580 2.902810 21 22 23 24 25 21 C 0.000000 22 O 1.197645 0.000000 23 O 3.414315 4.481639 0.000000 24 H 2.086178 2.929011 3.746223 0.000000 25 H 2.528693 2.495766 5.496901 2.726753 0.000000 26 C 3.751978 4.132247 5.913638 2.508137 2.123308 27 C 4.775083 5.357247 6.254388 3.210692 3.396573 28 C 5.953410 6.468462 7.373823 4.205858 4.540496 29 C 6.286923 6.597189 8.106153 4.597858 4.771253 30 C 5.554420 5.652112 7.852429 4.138887 3.967251 31 C 4.267391 4.337495 6.810853 3.121456 2.581183 32 H 3.964684 3.748917 6.894002 3.297342 2.332128 33 H 6.176465 6.111829 8.639329 4.897413 4.640163 34 H 7.321375 7.614800 9.046438 5.578913 5.835557 35 H 6.807681 7.416602 7.852080 4.998582 5.498648 36 H 4.895305 5.632984 5.889277 3.455524 3.758967 37 H 4.434416 4.745580 6.370919 4.264116 2.547734 38 H 4.743976 5.374279 5.441424 4.914593 4.065268 39 H 3.037860 3.824766 3.222668 3.969153 3.917512 26 27 28 29 30 26 C 0.000000 27 C 1.400898 0.000000 28 C 2.430555 1.395755 0.000000 29 C 2.813172 2.420011 1.395903 0.000000 30 C 2.431715 2.786876 2.412600 1.395914 0.000000 31 C 1.401054 2.409390 2.784691 2.418579 1.395443 32 H 2.154799 3.396063 3.872627 3.402746 2.153863 33 H 3.412337 3.873645 3.399990 2.157298 1.086799 34 H 3.899787 3.405397 2.157668 1.086617 2.157801 35 H 3.411463 2.152606 1.086931 2.156660 3.399654 36 H 2.154938 1.087088 2.153572 3.403061 3.873893 37 H 2.788737 3.147170 4.340586 5.073882 4.859331 38 H 4.496936 4.563902 5.863761 6.892622 6.851951 39 H 4.919851 5.399667 6.779507 7.619024 7.292914 31 32 33 34 35 31 C 0.000000 32 H 1.087940 0.000000 33 H 2.152506 2.475080 0.000000 34 H 3.404359 4.300879 2.488754 0.000000 35 H 3.871600 4.959537 4.301384 2.487480 0.000000 36 H 3.395858 4.295655 4.960647 4.300628 2.474809 37 H 3.829996 4.155641 5.754392 6.075493 4.961325 38 H 5.777236 6.101617 7.828507 7.891527 6.236691 39 H 6.030620 6.072504 8.167259 8.681148 7.337392 36 37 38 39 36 H 0.000000 37 H 2.955816 0.000000 38 H 3.852746 2.398523 0.000000 39 H 4.904992 3.976289 2.660596 0.000000 Stoichiometry C20H16O3 Framework group C1[X(C20H16O3)] Deg. of freedom 111 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 -1.362045 0.234161 0.776968 2 6 0 -2.610955 -0.544428 0.381737 3 6 0 -2.533907 -1.906941 0.061248 4 6 0 -3.674296 -2.616832 -0.313605 5 6 0 -4.912020 -1.973136 -0.372926 6 6 0 -4.999688 -0.617242 -0.056177 7 6 0 -3.856624 0.090254 0.318572 8 1 0 -3.933249 1.147827 0.558263 9 1 0 -5.957941 -0.106888 -0.100037 10 1 0 -5.801663 -2.525504 -0.663003 11 1 0 -3.596627 -3.673502 -0.555865 12 1 0 -1.574608 -2.417083 0.114524 13 6 0 -0.494483 -0.515546 1.763634 14 6 0 0.837304 -0.450525 1.822075 15 6 0 1.716391 0.362978 0.906105 16 6 0 0.899312 1.121784 -0.168833 17 6 0 -0.535879 0.658038 -0.486248 18 1 0 -0.572478 -0.145284 -1.224329 19 6 0 -1.146460 1.925993 -1.062456 20 8 0 -0.446174 3.025276 -0.549488 21 6 0 0.698802 2.605229 0.115546 22 8 0 1.375620 3.361259 0.751698 23 8 0 -2.087184 2.073890 -1.785377 24 1 0 1.466968 1.101525 -1.109581 25 1 0 2.207760 1.135348 1.514398 26 6 0 2.830713 -0.477714 0.282164 27 6 0 2.588671 -1.768109 -0.206519 28 6 0 3.609429 -2.505230 -0.808881 29 6 0 4.890016 -1.962871 -0.929245 30 6 0 5.143149 -0.679260 -0.442582 31 6 0 4.120438 0.055488 0.158643 32 1 0 4.323543 1.055199 0.536717 33 1 0 6.137991 -0.249879 -0.526567 34 1 0 5.685675 -2.537878 -1.395111 35 1 0 3.404302 -3.505807 -1.180616 36 1 0 1.597165 -2.201922 -0.104131 37 1 0 1.362404 -1.013013 2.591834 38 1 0 -1.031916 -1.116364 2.494551 39 1 0 -1.702631 1.153275 1.278963 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4265222 0.1752750 0.1399747 Standard basis: 6-31G(d) (6D, 7F) There are 377 symmetry adapted cartesian basis functions of A symmetry. There are 377 symmetry adapted basis functions of A symmetry. 377 basis functions, 708 primitive gaussians, 377 cartesian basis functions 80 alpha electrons 80 beta electrons nuclear repulsion energy 1814.6537015906 Hartrees. NAtoms= 39 NActive= 39 NUniq= 39 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. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. NBasis= 377 RedAO= T EigKep= 4.41D-04 NBF= 377 NBsUse= 377 1.00D-06 EigRej= -1.00D+00 NBFU= 377 Initial guess from the checkpoint file: "/scratch/webmo-13362/246454/Gau-26976.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) = -997.438258491 A.U. after 1 cycles NFock= 1 Conv=0.26D-08 -V/T= 2.0095 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 377 NBasis= 377 NAE= 80 NBE= 80 NFC= 0 NFV= 0 NROrb= 377 NOA= 80 NOB= 80 NVA= 297 NVB= 297 PrsmSu: requested number of processors reduced to: 8 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 3 ShMem 1 Linda. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 1 centers at a time, making 40 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. 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=111111111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 2.38D-14 1.00D-09 XBig12= 2.81D+02 5.52D+00. AX will form 12 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 2.38D-14 1.00D-09 XBig12= 4.68D+01 1.06D+00. 117 vectors produced by pass 2 Test12= 2.38D-14 1.00D-09 XBig12= 4.43D-01 7.25D-02. 117 vectors produced by pass 3 Test12= 2.38D-14 1.00D-09 XBig12= 2.41D-03 5.00D-03. 117 vectors produced by pass 4 Test12= 2.38D-14 1.00D-09 XBig12= 5.47D-06 2.24D-04. 100 vectors produced by pass 5 Test12= 2.38D-14 1.00D-09 XBig12= 5.88D-09 4.85D-06. 13 vectors produced by pass 6 Test12= 2.38D-14 1.00D-09 XBig12= 4.81D-12 1.24D-07. 3 vectors produced by pass 7 Test12= 2.38D-14 1.00D-09 XBig12= 4.61D-15 4.50D-09. InvSVY: IOpt=1 It= 1 EMax= 3.02D-14 Solved reduced A of dimension 707 with 120 vectors. Isotropic polarizability for W= 0.000000 200.55 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) 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) The electronic state is 1-A. Alpha occ. eigenvalues -- -19.22118 -19.16524 -19.16407 -10.33888 -10.33798 Alpha occ. eigenvalues -- -10.23327 -10.23257 -10.22765 -10.22011 -10.20700 Alpha occ. eigenvalues -- -10.20520 -10.20399 -10.20311 -10.19881 -10.19832 Alpha occ. eigenvalues -- -10.19740 -10.19727 -10.19704 -10.19645 -10.19588 Alpha occ. eigenvalues -- -10.19503 -10.19467 -10.19426 -1.14049 -1.07672 Alpha occ. eigenvalues -- -1.03768 -0.88412 -0.86531 -0.85105 -0.80365 Alpha occ. eigenvalues -- -0.79348 -0.75592 -0.75137 -0.74921 -0.72989 Alpha occ. eigenvalues -- -0.68641 -0.66599 -0.63576 -0.61379 -0.61318 Alpha occ. eigenvalues -- -0.59808 -0.59333 -0.57495 -0.53994 -0.52894 Alpha occ. eigenvalues -- -0.51422 -0.50357 -0.49414 -0.48872 -0.48053 Alpha occ. eigenvalues -- -0.46949 -0.46278 -0.45809 -0.45273 -0.44764 Alpha occ. eigenvalues -- -0.44121 -0.42933 -0.42565 -0.42264 -0.42044 Alpha occ. eigenvalues -- -0.41268 -0.40718 -0.39287 -0.38277 -0.37874 Alpha occ. eigenvalues -- -0.37040 -0.36453 -0.35141 -0.34955 -0.34850 Alpha occ. eigenvalues -- -0.34372 -0.33385 -0.33194 -0.30320 -0.28445 Alpha occ. eigenvalues -- -0.27105 -0.25817 -0.25500 -0.25156 -0.24689 Alpha virt. eigenvalues -- -0.03286 -0.01443 -0.01112 -0.00937 -0.00653 Alpha virt. eigenvalues -- -0.00129 0.00823 0.07559 0.08464 0.09408 Alpha virt. eigenvalues -- 0.09709 0.11438 0.11873 0.12520 0.13864 Alpha virt. eigenvalues -- 0.14267 0.14917 0.15120 0.15645 0.16017 Alpha virt. eigenvalues -- 0.16736 0.17056 0.17697 0.18703 0.18839 Alpha virt. eigenvalues -- 0.18936 0.20707 0.21309 0.22366 0.22838 Alpha virt. eigenvalues -- 0.23283 0.23650 0.26715 0.27302 0.29713 Alpha virt. eigenvalues -- 0.30128 0.30175 0.30506 0.31515 0.32613 Alpha virt. eigenvalues -- 0.33375 0.33687 0.33881 0.35018 0.36521 Alpha virt. eigenvalues -- 0.40032 0.43011 0.45534 0.46763 0.48043 Alpha virt. eigenvalues -- 0.48571 0.50428 0.51329 0.52338 0.52691 Alpha virt. eigenvalues -- 0.53651 0.53751 0.54138 0.54920 0.55449 Alpha virt. eigenvalues -- 0.55789 0.56400 0.57364 0.58105 0.58559 Alpha virt. eigenvalues -- 0.58930 0.59064 0.59216 0.59791 0.60145 Alpha virt. eigenvalues -- 0.60239 0.60547 0.60789 0.61094 0.61504 Alpha virt. eigenvalues -- 0.61696 0.62352 0.62514 0.63463 0.64587 Alpha virt. eigenvalues -- 0.65225 0.65887 0.66882 0.67763 0.68212 Alpha virt. eigenvalues -- 0.70034 0.71669 0.73458 0.74914 0.75457 Alpha virt. eigenvalues -- 0.78178 0.78534 0.79488 0.79900 0.81739 Alpha virt. eigenvalues -- 0.82282 0.82471 0.83037 0.83354 0.83617 Alpha virt. eigenvalues -- 0.84157 0.84611 0.84737 0.85344 0.85911 Alpha virt. eigenvalues -- 0.86785 0.87149 0.89066 0.89965 0.90380 Alpha virt. eigenvalues -- 0.90874 0.91396 0.92201 0.93238 0.93749 Alpha virt. eigenvalues -- 0.94344 0.95868 0.96589 0.97818 0.99238 Alpha virt. eigenvalues -- 0.99358 1.00082 1.02152 1.03591 1.03845 Alpha virt. eigenvalues -- 1.04721 1.05337 1.07262 1.08968 1.09825 Alpha virt. eigenvalues -- 1.10668 1.11528 1.12489 1.12918 1.14931 Alpha virt. eigenvalues -- 1.15325 1.16770 1.17419 1.18088 1.19684 Alpha virt. eigenvalues -- 1.21640 1.23671 1.27501 1.28584 1.29037 Alpha virt. eigenvalues -- 1.30763 1.34688 1.36092 1.37926 1.41097 Alpha virt. eigenvalues -- 1.41830 1.42094 1.42414 1.42903 1.44352 Alpha virt. eigenvalues -- 1.45297 1.45722 1.46637 1.47971 1.48188 Alpha virt. eigenvalues -- 1.48702 1.49132 1.50580 1.50807 1.51071 Alpha virt. eigenvalues -- 1.55566 1.56121 1.57873 1.64062 1.65329 Alpha virt. eigenvalues -- 1.66789 1.68357 1.69434 1.69745 1.71128 Alpha virt. eigenvalues -- 1.74320 1.75790 1.76080 1.77253 1.78769 Alpha virt. eigenvalues -- 1.79046 1.79799 1.80820 1.81781 1.82133 Alpha virt. eigenvalues -- 1.83806 1.84423 1.85997 1.86941 1.88348 Alpha virt. eigenvalues -- 1.88963 1.89337 1.89954 1.91646 1.92836 Alpha virt. eigenvalues -- 1.93646 1.95816 1.96566 1.97399 1.98314 Alpha virt. eigenvalues -- 1.98397 1.99725 2.02415 2.04203 2.04514 Alpha virt. eigenvalues -- 2.04948 2.06963 2.08858 2.10426 2.11744 Alpha virt. eigenvalues -- 2.13161 2.13795 2.13945 2.14286 2.14387 Alpha virt. eigenvalues -- 2.15154 2.16333 2.17140 2.18101 2.21224 Alpha virt. eigenvalues -- 2.23755 2.24391 2.25478 2.27202 2.28868 Alpha virt. eigenvalues -- 2.30301 2.30563 2.32110 2.34971 2.37334 Alpha virt. eigenvalues -- 2.38082 2.38730 2.39255 2.43437 2.46359 Alpha virt. eigenvalues -- 2.47029 2.48751 2.51413 2.54657 2.55285 Alpha virt. eigenvalues -- 2.57579 2.58666 2.58907 2.61506 2.62859 Alpha virt. eigenvalues -- 2.64625 2.65353 2.66325 2.67126 2.70323 Alpha virt. eigenvalues -- 2.71254 2.71639 2.72655 2.73331 2.74282 Alpha virt. eigenvalues -- 2.75195 2.75504 2.77043 2.77830 2.78912 Alpha virt. eigenvalues -- 2.81654 2.83198 2.89406 2.93116 2.94115 Alpha virt. eigenvalues -- 2.97311 3.00116 3.05480 3.05856 3.10759 Alpha virt. eigenvalues -- 3.15126 3.20208 3.40089 3.40605 4.03545 Alpha virt. eigenvalues -- 4.08280 4.08549 4.10326 4.11363 4.11867 Alpha virt. eigenvalues -- 4.14731 4.15802 4.16807 4.23205 4.32309 Alpha virt. eigenvalues -- 4.32628 4.32883 4.35704 4.38398 4.42066 Alpha virt. eigenvalues -- 4.49069 4.57013 4.60176 4.67230 4.71035 Alpha virt. eigenvalues -- 4.75264 4.86144 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.161183 0.340417 -0.065333 0.006308 0.000426 0.006187 2 C 0.340417 4.679679 0.543039 -0.017948 -0.034311 -0.016889 3 C -0.065333 0.543039 4.996921 0.524608 -0.036458 -0.044853 4 C 0.006308 -0.017948 0.524608 4.862348 0.549492 -0.025777 5 C 0.000426 -0.034311 -0.036458 0.549492 4.849025 0.551089 6 C 0.006187 -0.016889 -0.044853 -0.025777 0.551089 4.863043 7 C -0.040586 0.533149 -0.052555 -0.044752 -0.036053 0.517776 8 H -0.010046 -0.045457 0.006141 0.000351 0.004722 -0.042199 9 H -0.000164 0.003660 0.000802 0.004585 -0.042925 0.357634 10 H 0.000007 0.000714 0.004764 -0.043163 0.359427 -0.042436 11 H -0.000190 0.003504 -0.039672 0.356950 -0.042138 0.004507 12 H -0.011927 -0.044614 0.349743 -0.042964 0.004581 0.000338 13 C 0.353583 -0.036050 -0.008114 0.000212 0.000008 -0.000186 14 C -0.029417 0.001611 0.001027 0.000009 0.000000 0.000003 15 C -0.023989 0.000142 -0.000040 0.000000 0.000000 0.000000 16 C -0.031840 0.003603 0.000331 0.000003 0.000000 0.000003 17 C 0.317444 -0.038431 -0.008960 0.000012 0.000022 -0.000153 18 H -0.034500 -0.003582 0.005219 -0.000160 -0.000003 -0.000055 19 C -0.021448 -0.003648 -0.000054 -0.000009 0.000000 -0.000077 20 O -0.002617 0.000282 -0.000006 0.000000 0.000000 -0.000001 21 C -0.001226 -0.000047 -0.000002 0.000000 0.000000 0.000000 22 O 0.000049 -0.000001 0.000000 0.000000 0.000000 0.000000 23 O -0.001210 0.000406 0.000003 -0.000001 0.000003 -0.000080 24 H 0.003577 -0.000058 -0.000014 0.000000 0.000000 0.000000 25 H 0.000427 -0.000008 0.000001 0.000000 0.000000 0.000000 26 C 0.000402 0.000011 0.000004 0.000000 0.000000 0.000000 27 C 0.000009 0.000007 -0.000046 0.000000 0.000000 0.000000 28 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C -0.000012 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 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 -0.000306 -0.000058 -0.000049 0.000001 0.000000 0.000000 37 H 0.005400 -0.000071 -0.000020 0.000000 0.000000 0.000000 38 H -0.058103 0.000238 0.000161 -0.000117 -0.000015 -0.000041 39 H 0.358837 -0.034592 0.005903 -0.000172 0.000004 0.000133 7 8 9 10 11 12 1 C -0.040586 -0.010046 -0.000164 0.000007 -0.000190 -0.011927 2 C 0.533149 -0.045457 0.003660 0.000714 0.003504 -0.044614 3 C -0.052555 0.006141 0.000802 0.004764 -0.039672 0.349743 4 C -0.044752 0.000351 0.004585 -0.043163 0.356950 -0.042964 5 C -0.036053 0.004722 -0.042925 0.359427 -0.042138 0.004581 6 C 0.517776 -0.042199 0.357634 -0.042436 0.004507 0.000338 7 C 4.970728 0.354042 -0.037862 0.004681 0.000893 0.006203 8 H 0.354042 0.592708 -0.005526 -0.000175 0.000017 -0.000167 9 H -0.037862 -0.005526 0.589063 -0.005483 -0.000185 0.000017 10 H 0.004681 -0.000175 -0.005483 0.594071 -0.005461 -0.000177 11 H 0.000893 0.000017 -0.000185 -0.005461 0.594639 -0.005167 12 H 0.006203 -0.000167 0.000017 -0.000177 -0.005167 0.599421 13 C 0.003014 0.000214 0.000001 0.000000 0.000001 0.009137 14 C -0.000245 -0.000002 0.000000 0.000000 0.000000 0.000171 15 C 0.000010 0.000000 0.000000 0.000000 0.000000 0.000002 16 C -0.000059 -0.000020 0.000000 0.000000 0.000000 -0.000169 17 C -0.000240 -0.000102 0.000000 0.000000 -0.000002 0.000643 18 H 0.000213 0.000057 0.000000 0.000000 0.000008 0.001615 19 C 0.002649 0.001053 0.000002 0.000000 0.000000 0.000070 20 O -0.000015 -0.000057 0.000000 0.000000 0.000000 0.000000 21 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000001 22 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 23 O 0.001140 0.000911 -0.000004 0.000000 0.000000 -0.000001 24 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000003 25 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000002 26 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000025 27 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000116 28 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 30 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 31 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 32 H 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 -0.000001 36 H 0.000001 0.000000 0.000000 0.000000 -0.000001 0.001407 37 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000015 38 H 0.000991 0.000011 0.000000 0.000000 0.000003 0.000596 39 H -0.007197 0.007347 -0.000010 0.000000 0.000003 0.000197 13 14 15 16 17 18 1 C 0.353583 -0.029417 -0.023989 -0.031840 0.317444 -0.034500 2 C -0.036050 0.001611 0.000142 0.003603 -0.038431 -0.003582 3 C -0.008114 0.001027 -0.000040 0.000331 -0.008960 0.005219 4 C 0.000212 0.000009 0.000000 0.000003 0.000012 -0.000160 5 C 0.000008 0.000000 0.000000 0.000000 0.000022 -0.000003 6 C -0.000186 0.000003 0.000000 0.000003 -0.000153 -0.000055 7 C 0.003014 -0.000245 0.000010 -0.000059 -0.000240 0.000213 8 H 0.000214 -0.000002 0.000000 -0.000020 -0.000102 0.000057 9 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000001 0.000000 0.000000 0.000000 -0.000002 0.000008 12 H 0.009137 0.000171 0.000002 -0.000169 0.000643 0.001615 13 C 4.963651 0.625458 -0.021092 -0.022778 -0.032540 -0.002891 14 C 0.625458 4.936082 0.362066 -0.031709 -0.011182 0.001200 15 C -0.021092 0.362066 5.153383 0.297356 -0.030793 0.000400 16 C -0.022778 -0.031709 0.297356 5.468311 0.254914 -0.029891 17 C -0.032540 -0.011182 -0.030793 0.254914 5.385010 0.357197 18 H -0.002891 0.001200 0.000400 -0.029891 0.357197 0.536285 19 C 0.002993 0.000156 0.002609 -0.039719 0.289458 -0.025424 20 O -0.000304 0.000149 0.001940 -0.087325 -0.096159 0.002457 21 C -0.000419 -0.000958 -0.019599 0.271529 -0.033086 0.004761 22 O 0.000120 0.000181 -0.002681 -0.077313 0.001680 -0.000054 23 O -0.000021 0.000001 -0.000051 0.001313 -0.065587 0.000855 24 H 0.000413 0.002662 -0.035017 0.353214 -0.032959 -0.006350 25 H 0.001141 -0.036747 0.365719 -0.059533 0.003540 -0.000117 26 C -0.002056 -0.039699 0.329215 -0.030909 -0.001317 0.000365 27 C 0.000646 -0.007237 -0.061965 -0.005950 0.000648 0.000457 28 C 0.000033 0.000307 0.005991 -0.000006 -0.000003 0.000011 29 C 0.000000 0.000009 0.000370 0.000033 -0.000001 0.000000 30 C 0.000003 -0.000203 0.006138 -0.000142 0.000004 -0.000001 31 C -0.000193 0.003138 -0.042443 -0.003154 0.000143 0.000018 32 H -0.000003 0.000226 -0.009657 -0.000061 0.000006 0.000000 33 H 0.000000 0.000002 -0.000164 0.000001 0.000000 0.000000 34 H 0.000000 0.000000 0.000007 0.000000 0.000000 0.000000 35 H 0.000000 -0.000002 -0.000171 -0.000001 0.000000 0.000000 36 H 0.002095 0.010944 -0.010944 -0.000046 0.000408 0.000541 37 H -0.034777 0.361667 -0.054791 0.005433 0.000117 -0.000007 38 H 0.364020 -0.034813 0.005386 -0.000095 0.005046 -0.000054 39 H -0.045134 -0.000858 0.000526 -0.003462 -0.050429 0.005430 19 20 21 22 23 24 1 C -0.021448 -0.002617 -0.001226 0.000049 -0.001210 0.003577 2 C -0.003648 0.000282 -0.000047 -0.000001 0.000406 -0.000058 3 C -0.000054 -0.000006 -0.000002 0.000000 0.000003 -0.000014 4 C -0.000009 0.000000 0.000000 0.000000 -0.000001 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000003 0.000000 6 C -0.000077 -0.000001 0.000000 0.000000 -0.000080 0.000000 7 C 0.002649 -0.000015 -0.000001 0.000000 0.001140 0.000000 8 H 0.001053 -0.000057 0.000000 0.000000 0.000911 0.000000 9 H 0.000002 0.000000 0.000000 0.000000 -0.000004 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000070 0.000000 0.000001 0.000000 -0.000001 0.000003 13 C 0.002993 -0.000304 -0.000419 0.000120 -0.000021 0.000413 14 C 0.000156 0.000149 -0.000958 0.000181 0.000001 0.002662 15 C 0.002609 0.001940 -0.019599 -0.002681 -0.000051 -0.035017 16 C -0.039719 -0.087325 0.271529 -0.077313 0.001313 0.353214 17 C 0.289458 -0.096159 -0.033086 0.001680 -0.065587 -0.032959 18 H -0.025424 0.002457 0.004761 -0.000054 0.000855 -0.006350 19 C 4.397778 0.206744 -0.035033 0.000677 0.604839 0.001867 20 O 0.206744 8.349543 0.207210 -0.065048 -0.067420 0.000494 21 C -0.035033 0.207210 4.394703 0.610189 0.000694 -0.029636 22 O 0.000677 -0.065048 0.610189 7.949817 -0.000026 -0.000256 23 O 0.604839 -0.067420 0.000694 -0.000026 7.946649 0.000107 24 H 0.001867 0.000494 -0.029636 -0.000256 0.000107 0.530270 25 H 0.000131 0.000506 -0.003214 0.014009 0.000001 0.003466 26 C -0.000109 -0.000023 0.002081 0.000120 0.000000 0.000625 27 C 0.000003 0.000000 0.000101 -0.000005 0.000000 0.001695 28 C 0.000000 0.000000 0.000002 0.000000 0.000000 -0.000187 29 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000022 30 C 0.000000 0.000000 -0.000002 0.000000 0.000000 -0.000182 31 C -0.000001 -0.000004 0.000126 -0.000100 0.000000 0.002302 32 H 0.000000 0.000002 0.000192 0.000342 0.000000 0.000380 33 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000005 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 0.000003 36 H 0.000022 0.000000 -0.000003 0.000000 0.000000 0.000222 37 H 0.000005 0.000001 -0.000061 -0.000009 0.000000 -0.000144 38 H -0.000066 -0.000001 0.000026 0.000001 0.000000 0.000014 39 H -0.003475 0.003246 0.003944 -0.000195 -0.000450 -0.000091 25 26 27 28 29 30 1 C 0.000427 0.000402 0.000009 -0.000001 0.000000 0.000000 2 C -0.000008 0.000011 0.000007 0.000000 0.000000 0.000000 3 C 0.000001 0.000004 -0.000046 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000002 -0.000025 -0.000116 0.000001 0.000000 0.000000 13 C 0.001141 -0.002056 0.000646 0.000033 0.000000 0.000003 14 C -0.036747 -0.039699 -0.007237 0.000307 0.000009 -0.000203 15 C 0.365719 0.329215 -0.061965 0.005991 0.000370 0.006138 16 C -0.059533 -0.030909 -0.005950 -0.000006 0.000033 -0.000142 17 C 0.003540 -0.001317 0.000648 -0.000003 -0.000001 0.000004 18 H -0.000117 0.000365 0.000457 0.000011 0.000000 -0.000001 19 C 0.000131 -0.000109 0.000003 0.000000 0.000000 0.000000 20 O 0.000506 -0.000023 0.000000 0.000000 0.000000 0.000000 21 C -0.003214 0.002081 0.000101 0.000002 0.000000 -0.000002 22 O 0.014009 0.000120 -0.000005 0.000000 0.000000 0.000000 23 O 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.003466 0.000625 0.001695 -0.000187 -0.000022 -0.000182 25 H 0.562023 -0.040165 0.005903 -0.000147 0.000000 0.000218 26 C -0.040165 4.723633 0.538292 -0.018137 -0.034782 -0.019560 27 C 0.005903 0.538292 5.001156 0.520410 -0.036046 -0.044577 28 C -0.000147 -0.018137 0.520410 4.865955 0.549770 -0.025871 29 C 0.000000 -0.034782 -0.036046 0.549770 4.851223 0.549252 30 C 0.000218 -0.019560 -0.044577 -0.025871 0.549252 4.867416 31 C -0.007939 0.533723 -0.053336 -0.045181 -0.035425 0.518077 32 H 0.007115 -0.044704 0.006178 0.000334 0.004646 -0.043819 33 H -0.000009 0.003758 0.000801 0.004577 -0.042822 0.357642 34 H 0.000000 0.000688 0.004718 -0.042837 0.359740 -0.042705 35 H 0.000003 0.003553 -0.040051 0.357805 -0.042300 0.004592 36 H 0.000184 -0.045188 0.349481 -0.043749 0.004599 0.000323 37 H -0.002331 0.001116 -0.000049 -0.000099 -0.000007 -0.000020 38 H -0.000145 -0.000030 -0.000044 0.000000 0.000000 0.000000 39 H 0.000132 -0.000031 0.000001 0.000000 0.000000 0.000000 31 32 33 34 35 36 1 C -0.000012 0.000000 0.000000 0.000000 0.000000 -0.000306 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000058 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000049 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 5 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000001 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000001 12 H 0.000000 0.000000 0.000000 0.000000 -0.000001 0.001407 13 C -0.000193 -0.000003 0.000000 0.000000 0.000000 0.002095 14 C 0.003138 0.000226 0.000002 0.000000 -0.000002 0.010944 15 C -0.042443 -0.009657 -0.000164 0.000007 -0.000171 -0.010944 16 C -0.003154 -0.000061 0.000001 0.000000 -0.000001 -0.000046 17 C 0.000143 0.000006 0.000000 0.000000 0.000000 0.000408 18 H 0.000018 0.000000 0.000000 0.000000 0.000000 0.000541 19 C -0.000001 0.000000 0.000000 0.000000 0.000000 0.000022 20 O -0.000004 0.000002 0.000000 0.000000 0.000000 0.000000 21 C 0.000126 0.000192 0.000000 0.000000 0.000000 -0.000003 22 O -0.000100 0.000342 0.000000 0.000000 0.000000 0.000000 23 O 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 24 H 0.002302 0.000380 0.000005 0.000000 0.000003 0.000222 25 H -0.007939 0.007115 -0.000009 0.000000 0.000003 0.000184 26 C 0.533723 -0.044704 0.003758 0.000688 0.003553 -0.045188 27 C -0.053336 0.006178 0.000801 0.004718 -0.040051 0.349481 28 C -0.045181 0.000334 0.004577 -0.042837 0.357805 -0.043749 29 C -0.035425 0.004646 -0.042822 0.359740 -0.042300 0.004599 30 C 0.518077 -0.043819 0.357642 -0.042705 0.004592 0.000323 31 C 4.992928 0.355223 -0.038841 0.004686 0.000822 0.006309 32 H 0.355223 0.588772 -0.005389 -0.000172 0.000017 -0.000163 33 H -0.038841 -0.005389 0.590395 -0.005465 -0.000185 0.000017 34 H 0.004686 -0.000172 -0.005465 0.593323 -0.005487 -0.000173 35 H 0.000822 0.000017 -0.000185 -0.005487 0.593274 -0.005161 36 H 0.006309 -0.000163 0.000017 -0.000173 -0.005161 0.597194 37 H 0.000637 0.000014 0.000000 0.000000 0.000001 0.000209 38 H 0.000002 0.000000 0.000000 0.000000 0.000000 0.000036 39 H 0.000001 0.000000 0.000000 0.000000 0.000000 0.000012 37 38 39 1 C 0.005400 -0.058103 0.358837 2 C -0.000071 0.000238 -0.034592 3 C -0.000020 0.000161 0.005903 4 C 0.000000 -0.000117 -0.000172 5 C 0.000000 -0.000015 0.000004 6 C 0.000000 -0.000041 0.000133 7 C 0.000001 0.000991 -0.007197 8 H 0.000000 0.000011 0.007347 9 H 0.000000 0.000000 -0.000010 10 H 0.000000 0.000000 0.000000 11 H 0.000000 0.000003 0.000003 12 H 0.000015 0.000596 0.000197 13 C -0.034777 0.364020 -0.045134 14 C 0.361667 -0.034813 -0.000858 15 C -0.054791 0.005386 0.000526 16 C 0.005433 -0.000095 -0.003462 17 C 0.000117 0.005046 -0.050429 18 H -0.000007 -0.000054 0.005430 19 C 0.000005 -0.000066 -0.003475 20 O 0.000001 -0.000001 0.003246 21 C -0.000061 0.000026 0.003944 22 O -0.000009 0.000001 -0.000195 23 O 0.000000 0.000000 -0.000450 24 H -0.000144 0.000014 -0.000091 25 H -0.002331 -0.000145 0.000132 26 C 0.001116 -0.000030 -0.000031 27 C -0.000049 -0.000044 0.000001 28 C -0.000099 0.000000 0.000000 29 C -0.000007 0.000000 0.000000 30 C -0.000020 0.000000 0.000000 31 C 0.000637 0.000002 0.000001 32 H 0.000014 0.000000 0.000000 33 H 0.000000 0.000000 0.000000 34 H 0.000000 0.000000 0.000000 35 H 0.000001 0.000000 0.000000 36 H 0.000209 0.000036 0.000012 37 H 0.581938 -0.008519 -0.000166 38 H -0.008519 0.579197 0.000100 39 H -0.000166 0.000100 0.594837 Mulliken charges: 1 1 C -0.221343 2 C 0.165306 3 C -0.182490 4 C -0.129817 5 C -0.126895 6 C -0.127965 7 C -0.175927 8 H 0.136178 9 H 0.136393 10 H 0.133231 11 H 0.132293 12 H 0.131165 13 C -0.120184 14 C -0.113994 15 C -0.217862 16 C -0.231862 17 C -0.214349 18 H 0.186001 19 C 0.618007 20 O -0.453592 21 C 0.627729 22 O -0.431496 23 O -0.422071 24 H 0.203600 25 H 0.185838 26 C 0.139150 27 C -0.181085 28 C -0.128980 29 C -0.128235 30 C -0.126584 31 C -0.191507 32 H 0.140523 33 H 0.135677 34 H 0.133678 35 H 0.133288 36 H 0.131836 37 H 0.144519 38 H 0.146218 39 H 0.165610 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.055733 2 C 0.165306 3 C -0.051325 4 C 0.002476 5 C 0.006335 6 C 0.008428 7 C -0.039750 13 C 0.026034 14 C 0.030525 15 C -0.032024 16 C -0.028262 17 C -0.028349 19 C 0.618007 20 O -0.453592 21 C 0.627729 22 O -0.431496 23 O -0.422071 26 C 0.139150 27 C -0.049249 28 C 0.004308 29 C 0.005443 30 C 0.009093 31 C -0.050984 APT charges: 1 1 C 0.184094 2 C 0.044245 3 C -0.069759 4 C 0.001288 5 C -0.028909 6 C 0.007917 7 C -0.048401 8 H 0.029467 9 H 0.011710 10 H 0.012586 11 H 0.011306 12 H 0.024663 13 C -0.034727 14 C 0.011113 15 C 0.135482 16 C -0.088091 17 C -0.099264 18 H 0.017277 19 C 1.112928 20 O -0.908849 21 C 1.102623 22 O -0.694312 23 O -0.682590 24 H 0.001634 25 H -0.007786 26 C 0.058600 27 C -0.085756 28 C 0.012101 29 C -0.035182 30 C 0.003675 31 C -0.060010 32 H 0.033763 33 H 0.009389 34 H 0.013545 35 H 0.012407 36 H 0.029838 37 H 0.003103 38 H 0.007674 39 H -0.048792 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 C 0.135303 2 C 0.044245 3 C -0.045096 4 C 0.012594 5 C -0.016323 6 C 0.019626 7 C -0.018935 13 C -0.027053 14 C 0.014216 15 C 0.127696 16 C -0.086457 17 C -0.081987 19 C 1.112928 20 O -0.908849 21 C 1.102623 22 O -0.694312 23 O -0.682590 26 C 0.058600 27 C -0.055918 28 C 0.024508 29 C -0.021637 30 C 0.013064 31 C -0.026248 Electronic spatial extent (au): = 7679.7965 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9869 Y= -4.2217 Z= 0.5855 Tot= 4.3749 Quadrupole moment (field-independent basis, Debye-Ang): XX= -120.6787 YY= -140.2732 ZZ= -134.5598 XY= 1.2751 XZ= -7.0730 YZ= 3.5884 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 11.1585 YY= -8.4360 ZZ= -2.7225 XY= 1.2751 XZ= -7.0730 YZ= 3.5884 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2050 YYY= -55.0751 ZZZ= 4.9316 XYY= -9.7200 XXY= -11.7967 XXZ= -13.1830 XZZ= 12.9415 YZZ= 2.9246 YYZ= -14.6509 XYZ= -13.9071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -6451.9534 YYYY= -2593.8298 ZZZZ= -727.8375 XXXY= 33.5283 XXXZ= -42.6972 YYYX= -22.7483 YYYZ= 17.3876 ZZZX= 9.9019 ZZZY= -15.1355 XXYY= -1552.6768 XXZZ= -1396.6677 YYZZ= -548.3188 XXYZ= 105.6485 YYXZ= -50.8423 ZZXY= 2.3234 N-N= 1.814653701591D+03 E-N=-5.946795514120D+03 KE= 9.880968043528D+02 Exact polarizability: 281.096 6.299 198.707 5.371 21.343 121.844 Approx polarizability: 398.439 13.548 330.865 17.412 48.898 201.671 PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. PrsmSu: requested number of processors reduced to: 9 ShMem 1 Linda. Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. CoulSu: requested number of processors reduced to: 9 ShMem 1 Linda. Full mass-weighted force constant matrix: Low frequencies --- -6.7632 -3.4888 -0.0012 -0.0006 0.0005 4.7665 Low frequencies --- 15.5410 34.5977 39.3220 Diagonal vibrational polarizability: 33.4430811 15.5193143 22.5964188 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 -- 15.4839 34.4397 39.2734 Red. masses -- 5.4145 3.8095 6.7230 Frc consts -- 0.0008 0.0027 0.0061 IR Inten -- 0.0609 0.1542 0.2816 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.05 0.00 -0.01 0.00 0.01 0.05 -0.02 0.00 2 6 -0.06 0.01 0.02 -0.01 0.00 -0.01 0.02 0.01 0.01 3 6 -0.13 0.02 -0.03 -0.01 0.01 -0.03 -0.06 -0.03 0.16 4 6 -0.17 0.08 -0.02 0.00 0.01 -0.05 -0.08 0.01 0.17 5 6 -0.14 0.14 0.05 0.00 0.02 -0.05 -0.03 0.10 0.02 6 6 -0.08 0.13 0.10 -0.01 0.01 -0.03 0.04 0.14 -0.13 7 6 -0.03 0.07 0.08 -0.01 0.00 -0.01 0.07 0.09 -0.13 8 1 0.02 0.06 0.12 -0.01 0.00 0.00 0.13 0.12 -0.25 9 1 -0.06 0.17 0.15 0.00 0.01 -0.04 0.08 0.20 -0.25 10 1 -0.18 0.18 0.06 0.00 0.02 -0.07 -0.05 0.13 0.02 11 1 -0.22 0.09 -0.06 0.00 0.02 -0.07 -0.15 -0.02 0.29 12 1 -0.14 -0.02 -0.08 -0.01 0.01 -0.03 -0.10 -0.09 0.28 13 6 -0.01 -0.12 -0.05 -0.02 -0.01 0.01 0.03 -0.02 0.02 14 6 -0.01 -0.13 -0.06 -0.02 -0.02 0.02 0.03 -0.01 0.04 15 6 -0.02 -0.07 -0.01 -0.01 -0.03 0.02 0.03 0.00 0.04 16 6 -0.01 -0.08 -0.03 0.00 -0.02 0.02 0.03 0.01 0.06 17 6 -0.02 -0.06 -0.01 0.00 0.00 0.02 0.07 -0.07 0.00 18 1 -0.04 -0.07 -0.01 0.00 0.01 0.01 0.12 -0.10 0.04 19 6 -0.01 -0.06 -0.02 0.01 0.01 0.02 0.06 -0.11 -0.08 20 8 0.01 -0.06 -0.04 0.02 0.00 0.02 -0.06 -0.07 0.02 21 6 0.01 -0.07 -0.05 0.02 -0.01 0.02 -0.10 -0.02 0.12 22 8 0.03 -0.07 -0.07 0.04 -0.02 0.01 -0.22 0.00 0.22 23 8 -0.02 -0.06 0.00 0.01 0.02 0.03 0.15 -0.15 -0.20 24 1 -0.02 -0.11 -0.03 0.01 -0.02 0.02 0.06 0.09 0.07 25 1 -0.07 -0.06 0.03 -0.01 -0.03 0.03 0.04 -0.01 0.05 26 6 0.05 0.00 0.01 -0.01 -0.02 0.02 0.02 0.01 0.00 27 6 0.13 0.00 -0.03 0.06 -0.10 0.21 0.01 0.02 -0.01 28 6 0.19 0.07 -0.01 0.07 -0.08 0.20 -0.02 0.03 -0.07 29 6 0.17 0.14 0.05 0.00 0.02 -0.02 -0.03 0.05 -0.12 30 6 0.08 0.14 0.08 -0.07 0.11 -0.22 -0.01 0.04 -0.10 31 6 0.03 0.08 0.06 -0.07 0.09 -0.20 0.01 0.02 -0.04 32 1 -0.04 0.08 0.09 -0.12 0.16 -0.35 0.02 0.01 -0.03 33 1 0.06 0.20 0.13 -0.12 0.20 -0.40 -0.02 0.05 -0.14 34 1 0.22 0.19 0.07 0.00 0.04 -0.04 -0.04 0.06 -0.17 35 1 0.26 0.07 -0.03 0.12 -0.15 0.35 -0.03 0.04 -0.08 36 1 0.15 -0.05 -0.07 0.11 -0.18 0.37 0.01 0.01 0.03 37 1 0.00 -0.18 -0.10 -0.03 -0.03 0.02 0.03 0.00 0.04 38 1 -0.01 -0.17 -0.09 -0.03 -0.01 0.01 0.03 -0.02 0.01 39 1 0.05 -0.05 0.03 -0.01 -0.01 0.01 0.07 0.00 -0.02 4 5 6 A A A Frequencies -- 46.7145 70.2129 76.1330 Red. masses -- 4.6798 6.0025 6.0135 Frc consts -- 0.0060 0.0174 0.0205 IR Inten -- 0.1214 0.2525 1.2518 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.01 0.03 -0.01 0.02 -0.13 0.06 -0.05 0.05 2 6 -0.02 -0.02 0.02 -0.01 0.00 -0.10 0.04 -0.02 0.06 3 6 -0.05 -0.07 0.22 -0.02 -0.02 0.00 0.00 -0.01 0.02 4 6 -0.03 -0.07 0.19 -0.04 -0.07 0.16 -0.01 0.06 -0.08 5 6 0.00 -0.03 -0.05 -0.06 -0.09 0.21 0.02 0.13 -0.14 6 6 0.02 0.02 -0.25 -0.05 -0.06 0.08 0.06 0.11 -0.08 7 6 0.01 0.02 -0.21 -0.02 -0.01 -0.07 0.07 0.04 0.02 8 1 0.02 0.06 -0.36 -0.02 0.00 -0.15 0.11 0.04 0.05 9 1 0.05 0.06 -0.43 -0.06 -0.08 0.11 0.09 0.16 -0.13 10 1 0.01 -0.03 -0.08 -0.08 -0.13 0.34 0.02 0.18 -0.23 11 1 -0.05 -0.11 0.35 -0.05 -0.09 0.25 -0.05 0.07 -0.12 12 1 -0.07 -0.10 0.39 -0.01 -0.01 -0.02 -0.03 -0.05 0.05 13 6 -0.02 -0.02 0.01 -0.01 0.01 -0.14 0.13 -0.04 -0.01 14 6 -0.01 -0.04 -0.02 -0.01 -0.02 -0.14 0.12 0.04 -0.05 15 6 -0.02 -0.03 -0.01 0.00 -0.01 -0.12 0.05 0.06 -0.11 16 6 -0.02 -0.03 -0.01 0.00 0.05 -0.07 -0.02 0.05 -0.06 17 6 -0.05 0.02 0.03 -0.01 0.07 -0.11 -0.02 -0.02 0.00 18 1 -0.09 0.04 0.01 -0.02 0.12 -0.16 -0.02 -0.02 0.01 19 6 -0.04 0.05 0.08 0.01 0.12 -0.03 -0.12 -0.04 0.07 20 8 0.04 0.02 0.03 -0.02 0.08 0.09 -0.17 -0.02 0.07 21 6 0.06 -0.01 -0.04 -0.03 0.02 0.07 -0.11 0.03 0.00 22 8 0.14 -0.03 -0.10 -0.07 -0.04 0.19 -0.13 0.05 0.00 23 8 -0.08 0.09 0.14 0.03 0.18 -0.05 -0.18 -0.08 0.13 24 1 -0.05 -0.07 -0.03 0.00 0.13 -0.07 -0.06 0.10 -0.08 25 1 -0.03 -0.03 -0.01 0.00 -0.03 -0.09 0.08 0.08 -0.14 26 6 0.00 -0.01 -0.01 0.01 -0.01 -0.10 0.04 0.04 -0.11 27 6 0.02 0.00 -0.04 0.05 -0.04 -0.03 0.02 0.00 -0.02 28 6 0.04 0.02 -0.04 0.10 -0.08 0.10 0.03 -0.09 0.11 29 6 0.03 0.04 -0.01 0.11 -0.08 0.14 0.06 -0.15 0.15 30 6 0.01 0.04 0.01 0.06 -0.04 0.05 0.07 -0.11 0.03 31 6 -0.01 0.01 0.01 0.01 0.00 -0.07 0.06 -0.02 -0.10 32 1 -0.03 0.01 0.03 -0.02 0.02 -0.12 0.08 0.01 -0.16 33 1 0.00 0.05 0.03 0.06 -0.03 0.08 0.09 -0.15 0.05 34 1 0.05 0.06 -0.01 0.15 -0.11 0.25 0.07 -0.23 0.26 35 1 0.06 0.03 -0.06 0.14 -0.11 0.17 0.02 -0.12 0.20 36 1 0.02 -0.02 -0.06 0.05 -0.05 -0.05 0.01 0.04 -0.02 37 1 -0.01 -0.05 -0.03 -0.02 -0.04 -0.15 0.18 0.07 -0.08 38 1 -0.01 -0.02 0.02 -0.02 0.00 -0.15 0.18 -0.07 0.01 39 1 -0.04 -0.02 0.05 -0.02 0.01 -0.11 0.08 -0.05 0.08 7 8 9 A A A Frequencies -- 119.1417 147.0735 175.0970 Red. masses -- 5.1170 12.7496 5.2284 Frc consts -- 0.0428 0.1625 0.0944 IR Inten -- 0.1248 4.5592 1.3984 Atom AN X Y Z X Y Z X Y Z 1 6 -0.06 0.13 0.11 -0.02 -0.05 0.08 0.01 0.04 -0.11 2 6 -0.05 0.10 0.15 -0.03 -0.06 0.09 0.02 0.02 -0.10 3 6 0.06 0.11 0.12 -0.04 -0.05 0.06 0.01 0.02 -0.09 4 6 0.14 0.06 -0.02 -0.03 -0.02 -0.02 -0.01 0.02 -0.01 5 6 0.11 -0.01 -0.11 -0.02 0.00 -0.07 -0.02 0.02 0.05 6 6 0.00 -0.03 -0.03 -0.02 -0.02 0.00 0.00 0.03 0.01 7 6 -0.08 0.02 0.10 -0.02 -0.05 0.07 0.03 0.03 -0.07 8 1 -0.16 0.01 0.13 -0.02 -0.06 0.12 0.05 0.04 -0.09 9 1 -0.03 -0.10 -0.09 -0.01 0.00 -0.02 0.00 0.03 0.04 10 1 0.18 -0.04 -0.24 -0.01 0.02 -0.14 -0.03 0.01 0.13 11 1 0.23 0.08 -0.07 -0.03 -0.01 -0.06 -0.03 0.01 0.01 12 1 0.09 0.18 0.17 -0.05 -0.07 0.07 0.01 0.02 -0.12 13 6 -0.05 0.15 0.12 0.03 -0.08 0.02 -0.04 0.22 0.06 14 6 -0.03 -0.01 -0.02 0.03 -0.04 -0.03 -0.04 0.20 0.09 15 6 -0.04 -0.08 -0.09 -0.02 0.02 -0.03 0.02 0.00 -0.03 16 6 -0.07 -0.07 -0.05 -0.07 0.04 0.03 0.04 -0.06 -0.10 17 6 -0.10 0.00 0.04 -0.07 0.01 0.07 0.05 -0.07 -0.12 18 1 -0.19 -0.05 0.10 -0.06 0.02 0.05 0.03 -0.07 -0.12 19 6 -0.03 0.00 -0.03 -0.01 0.02 0.05 -0.03 -0.06 0.02 20 8 0.01 -0.02 -0.03 -0.27 0.01 0.45 -0.14 -0.09 0.23 21 6 -0.03 -0.07 0.00 -0.03 0.05 0.05 -0.02 -0.09 0.01 22 8 -0.05 -0.13 0.09 0.26 0.10 -0.31 0.05 -0.12 -0.03 23 8 0.03 0.03 -0.10 0.33 0.05 -0.39 -0.06 -0.03 0.07 24 1 -0.12 -0.07 -0.08 -0.10 0.06 0.01 0.08 -0.03 -0.07 25 1 -0.02 -0.08 -0.10 0.00 0.00 -0.02 0.04 0.06 -0.13 26 6 -0.02 -0.07 -0.09 -0.03 0.04 -0.07 0.02 -0.06 0.06 27 6 0.05 -0.08 -0.10 -0.03 0.03 -0.05 0.04 -0.06 0.04 28 6 0.11 -0.04 -0.05 -0.01 0.00 0.02 0.05 0.00 -0.04 29 6 0.10 0.01 0.02 0.00 -0.03 0.08 0.03 0.05 -0.08 30 6 0.03 0.02 0.02 -0.01 -0.01 0.02 0.01 0.02 0.00 31 6 -0.04 -0.02 -0.03 -0.02 0.03 -0.06 0.01 -0.04 0.07 32 1 -0.09 -0.01 -0.02 -0.03 0.04 -0.09 -0.01 -0.05 0.11 33 1 0.01 0.06 0.07 0.00 -0.02 0.05 0.00 0.06 -0.01 34 1 0.15 0.03 0.07 0.02 -0.07 0.15 0.02 0.11 -0.16 35 1 0.17 -0.05 -0.05 -0.01 -0.01 0.05 0.07 0.01 -0.08 36 1 0.06 -0.12 -0.15 -0.04 0.05 -0.07 0.06 -0.09 0.04 37 1 -0.03 -0.03 -0.04 0.08 -0.06 -0.08 -0.08 0.36 0.24 38 1 -0.05 0.25 0.20 0.08 -0.13 0.00 -0.08 0.41 0.18 39 1 -0.04 0.17 0.06 -0.02 -0.07 0.12 -0.03 0.10 -0.24 10 11 12 A A A Frequencies -- 189.8954 218.2297 231.4518 Red. masses -- 5.1552 6.6547 4.5067 Frc consts -- 0.1095 0.1867 0.1422 IR Inten -- 1.9488 1.9478 0.6343 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.08 -0.01 -0.08 0.03 0.03 0.04 -0.05 0.00 2 6 0.02 0.16 -0.07 -0.08 -0.03 -0.02 0.10 -0.09 -0.04 3 6 0.11 0.17 -0.04 -0.11 -0.04 -0.03 0.04 -0.09 -0.06 4 6 0.16 0.06 0.06 -0.12 -0.04 -0.04 -0.03 -0.01 -0.01 5 6 0.11 -0.02 0.12 -0.13 -0.06 -0.03 0.01 0.06 0.05 6 6 0.04 0.00 0.00 -0.12 -0.06 -0.03 0.09 0.07 0.03 7 6 0.00 0.11 -0.10 -0.11 -0.06 -0.03 0.15 -0.01 -0.02 8 1 -0.05 0.12 -0.16 -0.13 -0.06 -0.03 0.23 -0.01 -0.02 9 1 0.00 -0.07 0.00 -0.12 -0.05 -0.02 0.12 0.12 0.06 10 1 0.13 -0.10 0.23 -0.13 -0.07 -0.03 -0.04 0.10 0.11 11 1 0.21 0.06 0.12 -0.10 -0.04 -0.04 -0.11 -0.02 -0.02 12 1 0.16 0.25 -0.05 -0.12 -0.05 -0.04 0.01 -0.14 -0.09 13 6 -0.08 -0.09 -0.07 -0.05 0.14 0.10 -0.01 0.04 0.10 14 6 -0.08 -0.20 -0.08 -0.03 0.07 0.06 -0.01 0.03 0.10 15 6 -0.04 -0.09 0.04 0.06 -0.04 0.03 -0.06 -0.05 -0.01 16 6 0.02 0.04 0.06 0.04 0.10 0.14 -0.01 0.02 0.04 17 6 0.06 0.01 0.01 0.04 0.06 0.11 0.03 0.00 0.02 18 1 0.09 -0.03 0.05 0.12 0.05 0.11 0.06 0.02 0.00 19 6 -0.01 -0.05 0.02 0.04 0.01 0.04 0.03 0.00 0.01 20 8 -0.11 -0.02 0.07 0.01 0.05 -0.04 0.05 0.01 -0.04 21 6 -0.04 0.05 0.02 0.00 0.15 0.06 0.01 0.02 0.02 22 8 -0.02 0.14 -0.10 -0.05 0.28 -0.05 0.02 0.04 0.00 23 8 -0.05 -0.13 0.05 0.03 -0.08 0.03 0.02 -0.02 0.02 24 1 0.07 0.06 0.09 0.00 0.13 0.11 0.01 0.04 0.05 25 1 -0.05 -0.17 0.15 0.16 -0.11 0.06 0.06 -0.10 -0.04 26 6 -0.04 -0.07 0.01 0.06 -0.10 -0.03 -0.17 -0.07 -0.12 27 6 0.00 -0.07 -0.01 0.13 -0.12 -0.06 -0.09 -0.07 -0.18 28 6 0.03 -0.04 -0.01 0.16 -0.08 -0.08 0.04 -0.02 -0.04 29 6 0.01 0.01 0.00 0.15 -0.06 -0.09 0.03 0.03 0.14 30 6 -0.03 0.01 0.01 0.10 -0.06 -0.05 -0.10 0.09 0.06 31 6 -0.06 -0.03 0.02 0.07 -0.11 -0.03 -0.22 0.03 -0.09 32 1 -0.09 -0.03 0.03 0.07 -0.12 -0.01 -0.34 0.06 -0.10 33 1 -0.05 0.04 0.02 0.09 -0.02 -0.03 -0.13 0.16 0.15 34 1 0.03 0.04 -0.01 0.16 -0.03 -0.10 0.13 0.04 0.31 35 1 0.06 -0.04 -0.02 0.18 -0.08 -0.09 0.15 -0.04 -0.04 36 1 0.01 -0.11 -0.02 0.15 -0.17 -0.07 -0.07 -0.13 -0.26 37 1 -0.09 -0.35 -0.18 -0.08 0.11 0.13 0.01 0.13 0.15 38 1 -0.13 -0.16 -0.17 -0.04 0.24 0.19 -0.04 0.13 0.15 39 1 0.10 0.10 0.01 -0.17 0.01 -0.01 -0.04 -0.06 -0.03 13 14 15 A A A Frequencies -- 252.4119 301.2828 337.3243 Red. masses -- 5.5725 4.4797 3.9428 Frc consts -- 0.2092 0.2396 0.2643 IR Inten -- 0.8009 2.4478 0.7366 Atom AN X Y Z X Y Z X Y Z 1 6 0.04 -0.04 -0.03 0.04 0.03 -0.17 0.04 -0.06 0.05 2 6 0.08 -0.08 0.05 -0.03 0.01 0.05 -0.07 0.09 0.02 3 6 0.04 -0.09 0.07 -0.06 -0.03 0.20 -0.04 0.11 -0.01 4 6 0.01 -0.01 0.01 -0.01 -0.01 0.05 0.02 0.02 0.00 5 6 0.06 0.07 -0.04 0.02 0.02 -0.19 -0.03 -0.07 0.01 6 6 0.10 0.06 0.04 -0.04 -0.04 0.04 -0.08 -0.05 -0.04 7 6 0.12 -0.02 0.10 -0.07 -0.05 0.19 -0.11 0.04 -0.04 8 1 0.18 -0.03 0.14 -0.12 -0.07 0.27 -0.20 0.04 -0.08 9 1 0.12 0.10 0.04 -0.05 -0.05 0.04 -0.10 -0.10 -0.07 10 1 0.04 0.14 -0.12 0.07 0.07 -0.44 0.00 -0.12 0.05 11 1 -0.05 -0.01 -0.01 0.01 -0.01 0.05 0.10 0.03 0.01 12 1 0.02 -0.13 0.09 -0.07 -0.04 0.30 -0.01 0.16 -0.02 13 6 0.02 -0.06 -0.04 -0.03 0.04 -0.13 0.15 -0.16 -0.08 14 6 0.01 -0.02 0.01 -0.04 0.00 -0.06 0.13 0.19 0.06 15 6 -0.04 -0.04 -0.02 0.01 -0.01 0.00 0.05 0.09 -0.06 16 6 -0.04 0.03 -0.05 0.11 0.04 -0.02 0.02 0.03 -0.05 17 6 -0.06 0.05 -0.07 0.15 -0.03 -0.15 0.01 0.01 0.03 18 1 -0.07 0.09 -0.11 0.22 -0.02 -0.17 -0.01 0.02 0.02 19 6 -0.08 0.10 -0.05 0.10 -0.04 -0.04 0.01 -0.01 0.04 20 8 -0.06 0.06 -0.04 0.01 -0.02 0.06 0.02 0.02 0.00 21 6 -0.06 0.05 -0.04 0.05 0.03 0.03 0.02 0.02 -0.02 22 8 -0.10 0.10 -0.05 0.03 0.06 0.02 0.02 -0.03 0.04 23 8 -0.04 0.18 -0.09 -0.01 -0.06 0.09 0.03 -0.06 0.00 24 1 -0.01 0.04 -0.03 0.20 0.11 0.03 -0.03 0.02 -0.08 25 1 -0.01 -0.03 -0.06 0.03 -0.05 0.04 0.18 0.12 -0.21 26 6 -0.03 -0.14 0.10 -0.04 -0.03 -0.01 -0.08 -0.08 -0.03 27 6 0.05 -0.19 0.14 -0.05 -0.02 -0.03 -0.04 -0.11 0.01 28 6 0.07 -0.06 -0.01 -0.02 0.00 0.00 0.03 -0.03 0.00 29 6 0.00 0.08 -0.16 -0.02 0.03 0.05 -0.01 0.07 -0.02 30 6 -0.03 0.01 0.04 -0.05 0.04 0.02 -0.06 0.05 0.05 31 6 -0.03 -0.13 0.18 -0.07 0.02 -0.01 -0.10 -0.05 0.05 32 1 -0.06 -0.16 0.27 -0.11 0.03 -0.01 -0.18 -0.05 0.10 33 1 -0.06 0.08 0.03 -0.05 0.06 0.03 -0.08 0.10 0.09 34 1 -0.02 0.21 -0.36 0.00 0.03 0.08 0.02 0.13 -0.06 35 1 0.12 -0.05 -0.06 0.02 0.00 -0.01 0.11 -0.04 -0.02 36 1 0.09 -0.27 0.18 -0.04 -0.02 -0.05 -0.01 -0.18 0.00 37 1 0.03 0.00 0.00 -0.09 -0.03 -0.05 0.20 0.29 0.09 38 1 0.00 -0.08 -0.07 -0.08 0.04 -0.16 0.24 -0.31 -0.14 39 1 0.03 -0.07 0.01 0.10 0.09 -0.24 0.18 -0.08 0.18 16 17 18 A A A Frequencies -- 367.1535 415.4821 418.7410 Red. masses -- 5.6666 4.9008 3.5123 Frc consts -- 0.4501 0.4984 0.3629 IR Inten -- 3.6239 5.1471 1.9441 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.08 -0.07 -0.05 -0.02 -0.06 -0.02 -0.01 -0.03 2 6 -0.04 0.07 0.00 0.00 -0.01 -0.06 0.00 -0.01 -0.03 3 6 0.00 0.08 0.03 0.06 0.01 -0.10 -0.01 -0.06 0.20 4 6 0.05 0.02 0.02 0.01 -0.04 0.17 0.05 0.04 -0.16 5 6 0.04 -0.01 -0.01 0.07 0.05 -0.03 0.03 0.03 -0.01 6 6 -0.02 -0.01 0.00 0.06 0.06 -0.09 -0.01 -0.03 0.20 7 6 -0.06 0.05 0.01 0.00 -0.02 0.18 0.05 0.05 -0.16 8 1 -0.10 0.05 0.01 0.01 -0.07 0.39 0.10 0.10 -0.35 9 1 -0.05 -0.07 -0.01 0.07 0.08 -0.21 -0.05 -0.09 0.42 10 1 0.06 -0.04 -0.03 0.07 0.07 -0.09 0.03 0.04 -0.03 11 1 0.10 0.03 0.03 -0.05 -0.08 0.36 0.06 0.08 -0.34 12 1 0.02 0.13 0.06 0.09 0.06 -0.19 -0.05 -0.10 0.43 13 6 0.02 -0.14 -0.03 -0.09 -0.08 -0.11 -0.05 -0.05 -0.06 14 6 0.00 0.06 0.27 -0.11 0.11 0.09 -0.06 0.05 0.05 15 6 0.02 -0.02 0.18 -0.05 0.05 0.07 -0.03 0.03 0.04 16 6 -0.01 -0.08 0.11 -0.08 0.04 0.06 -0.04 0.02 0.03 17 6 0.00 -0.09 -0.10 -0.05 0.08 0.01 -0.03 0.04 0.01 18 1 0.07 -0.09 -0.11 -0.04 0.14 -0.05 -0.02 0.07 -0.02 19 6 -0.03 0.00 -0.08 -0.05 0.06 0.01 -0.02 0.03 0.00 20 8 -0.01 -0.10 -0.02 -0.03 0.13 -0.03 -0.02 0.07 -0.02 21 6 -0.06 -0.07 0.02 -0.03 0.03 0.03 -0.02 0.02 0.02 22 8 -0.09 0.05 -0.09 0.13 -0.12 0.04 0.07 -0.06 0.02 23 8 -0.04 0.26 -0.02 -0.04 -0.17 -0.04 -0.02 -0.09 -0.02 24 1 0.11 -0.06 0.18 -0.06 0.05 0.07 -0.03 0.03 0.04 25 1 0.06 0.03 0.08 -0.01 0.07 0.03 -0.01 0.03 0.01 26 6 0.03 -0.01 0.05 -0.01 0.01 0.03 0.00 0.01 0.01 27 6 0.02 0.04 -0.09 0.05 0.00 0.00 0.01 0.03 -0.06 28 6 0.03 0.02 -0.07 0.05 0.01 -0.05 0.04 -0.02 0.04 29 6 0.08 -0.08 0.07 0.08 -0.06 -0.02 0.04 -0.03 -0.01 30 6 0.03 -0.02 -0.07 0.04 -0.05 -0.02 0.00 0.00 -0.07 31 6 0.01 0.01 -0.11 0.02 -0.03 -0.06 0.03 -0.04 0.03 32 1 0.03 0.04 -0.20 0.06 -0.01 -0.11 0.07 -0.07 0.08 33 1 0.02 0.00 -0.09 0.04 -0.03 0.00 -0.02 0.04 -0.13 34 1 0.11 -0.15 0.21 0.08 -0.07 0.00 0.04 -0.04 0.00 35 1 -0.01 0.04 -0.11 0.00 0.03 -0.08 0.04 -0.04 0.09 36 1 0.01 0.05 -0.16 0.07 -0.04 -0.01 0.00 0.04 -0.14 37 1 -0.07 0.20 0.43 -0.16 0.17 0.17 -0.08 0.09 0.09 38 1 -0.07 -0.14 -0.08 -0.12 -0.16 -0.20 -0.06 -0.09 -0.10 39 1 0.20 -0.05 -0.03 -0.06 -0.07 0.02 -0.02 -0.03 0.02 19 20 21 A A A Frequencies -- 418.9161 481.4991 495.9025 Red. masses -- 3.0076 6.2802 5.0159 Frc consts -- 0.3110 0.8579 0.7268 IR Inten -- 0.2059 1.6644 9.4801 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.14 0.05 -0.06 0.08 0.06 0.05 2 6 0.00 0.00 0.00 0.03 0.04 0.05 0.04 0.02 0.02 3 6 -0.01 -0.01 0.06 -0.05 0.04 -0.01 -0.04 0.01 0.00 4 6 0.01 0.01 -0.05 -0.05 0.02 -0.02 -0.05 0.00 -0.01 5 6 0.00 0.00 0.00 -0.09 -0.06 -0.01 -0.07 -0.04 -0.02 6 6 -0.01 -0.01 0.05 -0.03 -0.05 -0.04 -0.01 -0.04 -0.02 7 6 0.01 0.01 -0.05 -0.03 -0.03 -0.02 0.00 -0.04 -0.01 8 1 0.02 0.03 -0.11 -0.10 -0.02 -0.07 -0.05 -0.04 -0.02 9 1 -0.02 -0.03 0.12 -0.01 -0.02 -0.06 0.01 0.00 -0.01 10 1 0.00 0.00 0.00 -0.08 -0.08 0.00 -0.07 -0.04 -0.01 11 1 0.02 0.03 -0.11 0.02 0.03 -0.04 -0.01 0.01 -0.01 12 1 -0.02 -0.03 0.12 -0.06 0.01 -0.06 -0.06 -0.04 -0.03 13 6 0.00 -0.01 -0.01 0.18 0.12 0.07 0.03 -0.01 0.08 14 6 -0.01 0.00 0.00 0.20 -0.18 0.06 0.03 -0.09 0.06 15 6 -0.01 0.00 0.00 0.06 -0.07 0.09 0.03 -0.04 0.08 16 6 -0.01 0.01 0.00 -0.08 0.06 0.19 0.13 -0.01 -0.16 17 6 0.00 0.01 0.00 0.04 0.04 -0.12 0.04 0.12 -0.02 18 1 0.00 0.01 0.00 0.15 0.04 -0.12 -0.10 0.15 -0.04 19 6 0.00 0.00 0.00 -0.07 0.06 -0.15 -0.04 0.11 0.01 20 8 0.00 0.01 0.00 -0.06 0.10 -0.08 -0.09 0.13 0.04 21 6 0.00 0.00 0.00 -0.13 0.00 0.15 0.08 0.04 -0.19 22 8 0.01 -0.01 0.01 0.17 -0.12 -0.01 -0.06 -0.05 0.04 23 8 0.00 -0.01 0.00 -0.16 -0.03 -0.08 -0.03 -0.07 -0.05 24 1 -0.01 0.00 0.00 0.08 0.29 0.28 0.16 -0.24 -0.13 25 1 -0.01 0.00 0.00 0.10 -0.10 0.10 -0.04 -0.01 0.09 26 6 0.00 0.00 0.00 -0.01 0.01 -0.07 0.06 -0.11 0.23 27 6 0.05 -0.08 0.19 -0.02 -0.02 0.01 -0.01 -0.01 -0.02 28 6 -0.05 0.08 -0.18 -0.01 -0.02 0.03 -0.03 0.03 -0.11 29 6 0.00 0.00 0.00 -0.04 0.04 -0.02 0.04 -0.06 0.16 30 6 0.05 -0.08 0.18 -0.01 0.01 0.04 -0.04 0.05 -0.10 31 6 -0.05 0.08 -0.18 -0.01 0.01 0.02 -0.02 0.00 -0.01 32 1 -0.10 0.17 -0.39 -0.02 -0.02 0.10 -0.08 0.08 -0.19 33 1 0.11 -0.17 0.39 0.01 -0.03 0.10 -0.10 0.15 -0.31 34 1 0.00 0.00 -0.01 -0.04 0.06 -0.05 0.08 -0.10 0.26 35 1 -0.10 0.17 -0.39 0.03 -0.05 0.09 -0.07 0.12 -0.32 36 1 0.11 -0.17 0.39 0.00 -0.03 0.08 -0.06 0.06 -0.22 37 1 -0.01 0.01 0.00 0.17 -0.27 0.01 0.06 -0.17 -0.02 38 1 0.00 0.00 -0.01 0.08 0.24 0.10 -0.02 -0.03 0.03 39 1 0.00 0.00 0.01 0.16 0.10 -0.12 0.07 0.04 0.08 22 23 24 A A A Frequencies -- 521.2373 538.2054 571.4005 Red. masses -- 3.8184 3.7444 4.0569 Frc consts -- 0.6112 0.6390 0.7804 IR Inten -- 6.2256 8.6274 2.2903 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 -0.12 -0.01 0.03 -0.07 -0.03 0.02 0.12 0.11 2 6 0.01 0.07 -0.14 -0.06 -0.06 0.27 0.08 0.02 0.01 3 6 -0.03 0.05 0.00 -0.01 0.00 0.03 -0.01 0.00 0.00 4 6 0.00 -0.01 0.07 0.03 0.02 -0.13 -0.05 0.02 0.00 5 6 0.01 0.00 -0.10 -0.02 -0.05 0.19 -0.08 -0.03 -0.03 6 6 -0.03 -0.04 0.06 0.03 0.03 -0.13 0.02 -0.04 0.00 7 6 -0.03 0.03 -0.01 -0.01 0.01 0.04 0.05 -0.07 -0.01 8 1 -0.10 0.00 0.11 0.03 0.07 -0.20 0.00 -0.07 0.00 9 1 -0.06 -0.10 0.20 0.07 0.09 -0.45 0.05 0.03 0.04 10 1 0.03 0.00 -0.15 -0.03 -0.06 0.25 -0.08 -0.02 -0.03 11 1 0.02 -0.04 0.23 0.09 0.09 -0.44 -0.02 0.01 0.03 12 1 -0.04 0.05 0.14 0.04 0.08 -0.22 -0.06 -0.09 -0.02 13 6 -0.03 -0.11 0.20 -0.07 -0.06 0.04 -0.06 -0.03 0.05 14 6 -0.03 -0.10 0.12 -0.08 -0.01 0.04 -0.06 0.02 0.02 15 6 -0.11 -0.08 -0.06 -0.09 -0.01 -0.02 -0.04 0.16 0.11 16 6 0.02 0.00 -0.11 0.02 0.03 -0.07 0.09 0.10 -0.01 17 6 0.05 0.00 -0.04 0.05 -0.03 -0.13 0.11 -0.01 0.06 18 1 0.01 0.09 -0.13 0.06 0.02 -0.18 0.19 -0.18 0.24 19 6 0.00 0.04 0.05 0.04 0.01 -0.04 0.01 -0.07 -0.10 20 8 -0.01 0.07 0.00 0.00 0.06 0.02 -0.06 -0.05 0.02 21 6 0.02 0.04 -0.07 0.03 0.06 -0.01 0.02 0.03 -0.12 22 8 -0.02 0.01 0.02 0.03 0.03 0.04 0.01 -0.09 0.03 23 8 0.03 -0.02 0.00 0.00 -0.03 0.01 -0.04 0.10 0.00 24 1 0.05 -0.03 -0.09 0.10 0.06 -0.03 0.14 -0.06 0.02 25 1 -0.15 -0.08 -0.02 -0.12 -0.02 0.01 0.01 0.11 0.13 26 6 -0.01 0.09 -0.12 -0.02 0.04 -0.02 -0.12 0.08 -0.05 27 6 0.02 0.05 0.00 0.03 0.03 0.00 0.02 0.03 -0.03 28 6 0.01 -0.02 0.07 0.02 0.00 0.02 0.08 0.01 0.05 29 6 -0.03 0.02 -0.09 0.02 -0.02 -0.04 0.08 -0.02 -0.12 30 6 0.03 -0.04 0.05 0.01 -0.03 0.00 -0.01 -0.08 0.03 31 6 0.03 0.03 0.00 0.01 0.00 -0.01 -0.07 -0.07 -0.05 32 1 0.10 -0.02 0.09 0.06 -0.01 0.01 0.03 -0.12 0.03 33 1 0.07 -0.12 0.16 0.02 -0.04 0.05 -0.01 -0.04 0.22 34 1 -0.05 0.03 -0.13 0.01 -0.02 -0.05 0.08 -0.02 -0.13 35 1 0.01 -0.07 0.21 -0.01 -0.01 0.07 0.06 -0.04 0.20 36 1 0.04 0.03 0.12 0.04 0.01 0.02 0.08 -0.12 0.02 37 1 0.08 0.21 0.27 -0.05 0.11 0.11 0.00 -0.29 -0.24 38 1 -0.13 0.19 0.38 -0.12 0.04 0.08 -0.04 -0.38 -0.23 39 1 0.15 -0.11 0.01 0.14 0.00 -0.08 -0.01 0.14 0.05 25 26 27 A A A Frequencies -- 593.0916 620.3826 633.9522 Red. masses -- 4.4204 6.8036 6.4339 Frc consts -- 0.9161 1.5428 1.5235 IR Inten -- 10.1986 4.9302 0.1019 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.11 0.06 -0.09 -0.02 0.04 0.00 0.03 0.01 2 6 -0.03 0.01 -0.05 -0.05 -0.05 -0.02 0.06 -0.06 0.00 3 6 -0.01 0.01 -0.02 0.04 -0.05 0.00 0.17 -0.02 0.02 4 6 0.01 -0.02 0.02 0.04 -0.01 0.00 0.03 0.19 0.05 5 6 0.04 0.01 -0.03 0.06 0.05 0.03 -0.06 0.06 0.00 6 6 -0.01 0.00 0.03 -0.04 0.05 0.00 -0.18 0.03 -0.02 7 6 -0.02 0.05 -0.01 -0.03 0.01 0.00 -0.03 -0.18 -0.05 8 1 -0.03 0.03 0.06 0.04 0.01 0.03 0.05 -0.18 -0.03 9 1 -0.04 -0.06 0.09 -0.06 0.00 -0.02 -0.13 0.13 0.02 10 1 0.03 0.01 -0.01 0.07 0.02 0.04 0.06 -0.14 -0.02 11 1 0.00 -0.04 0.11 -0.05 -0.01 -0.02 -0.05 0.19 0.05 12 1 0.00 0.04 0.07 0.06 -0.01 0.03 0.12 -0.12 -0.01 13 6 -0.03 -0.06 0.15 -0.05 -0.06 -0.03 0.02 -0.02 -0.03 14 6 -0.03 0.02 -0.12 -0.04 0.02 0.06 0.01 0.02 0.04 15 6 -0.08 0.06 -0.13 0.14 -0.11 0.03 -0.03 -0.02 -0.01 16 6 -0.01 0.15 -0.03 0.18 0.04 -0.01 0.00 -0.01 -0.01 17 6 0.06 -0.10 0.00 -0.02 0.07 0.06 -0.02 0.02 -0.01 18 1 0.23 -0.20 0.10 0.10 -0.06 0.21 -0.02 -0.02 0.03 19 6 -0.05 -0.14 -0.10 -0.18 -0.03 -0.15 -0.02 -0.01 -0.03 20 8 0.01 -0.05 -0.05 -0.03 -0.11 0.05 0.02 -0.04 0.02 21 6 -0.04 0.11 0.11 0.25 0.06 -0.05 0.05 0.00 0.02 22 8 0.15 0.01 0.07 0.09 0.08 0.14 0.02 0.04 0.03 23 8 -0.07 0.08 -0.04 -0.22 0.01 -0.17 -0.04 -0.01 -0.02 24 1 -0.01 0.35 -0.05 0.08 -0.19 -0.06 0.00 -0.04 -0.01 25 1 -0.12 0.03 -0.04 0.22 -0.20 0.08 -0.04 0.01 -0.03 26 6 0.01 -0.03 0.13 0.08 -0.07 -0.11 0.07 0.09 0.02 27 6 0.04 -0.01 0.05 -0.11 -0.05 -0.04 0.25 0.04 -0.06 28 6 0.00 0.03 -0.08 -0.06 -0.01 0.06 0.03 -0.25 -0.11 29 6 0.05 -0.07 0.09 -0.11 0.12 0.01 -0.07 -0.09 -0.03 30 6 -0.04 0.01 -0.08 0.12 0.07 0.04 -0.27 -0.04 0.06 31 6 0.00 -0.03 0.06 0.07 0.04 -0.05 -0.03 0.23 0.10 32 1 -0.01 0.04 -0.12 -0.04 0.01 0.09 0.10 0.22 0.07 33 1 -0.11 0.12 -0.29 0.20 -0.08 0.13 -0.22 -0.16 0.02 34 1 0.05 -0.05 0.07 -0.15 0.04 0.03 0.14 0.17 0.02 35 1 -0.10 0.12 -0.29 0.12 -0.08 0.15 -0.10 -0.25 -0.05 36 1 0.00 0.04 -0.12 -0.12 0.00 0.12 0.21 0.15 0.00 37 1 0.14 0.13 -0.16 -0.15 0.14 0.22 0.01 0.06 0.06 38 1 0.07 0.02 0.29 -0.04 0.01 0.04 0.01 -0.05 -0.06 39 1 0.02 -0.07 -0.01 -0.12 -0.09 0.14 -0.01 0.01 0.04 28 29 30 A A A Frequencies -- 635.6978 647.8850 662.5104 Red. masses -- 6.4058 6.3135 6.0535 Frc consts -- 1.5252 1.5614 1.5655 IR Inten -- 0.4988 1.0058 3.2986 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 0.02 0.11 0.15 0.04 -0.03 -0.05 -0.07 2 6 -0.02 0.11 0.02 0.19 0.09 0.05 -0.09 -0.04 -0.03 3 6 -0.26 0.06 -0.03 -0.02 0.10 0.01 0.01 -0.04 -0.04 4 6 -0.09 -0.25 -0.07 -0.08 0.13 0.03 0.03 -0.08 0.02 5 6 0.02 -0.12 -0.03 -0.18 -0.09 -0.07 0.09 0.05 -0.01 6 6 0.30 -0.08 0.04 0.07 -0.11 0.00 -0.04 0.04 0.03 7 6 0.10 0.21 0.07 0.13 -0.15 -0.03 -0.06 0.08 -0.02 8 1 -0.06 0.20 0.04 -0.02 -0.15 -0.05 0.00 0.09 0.00 9 1 0.27 -0.15 0.02 0.18 0.10 0.08 -0.11 -0.08 0.05 10 1 -0.18 0.18 0.01 -0.18 -0.10 -0.07 0.09 0.06 -0.01 11 1 0.08 -0.25 -0.04 0.08 0.13 0.08 -0.06 -0.09 0.05 12 1 -0.22 0.13 -0.01 -0.12 -0.10 -0.05 0.06 0.06 0.00 13 6 -0.01 0.01 -0.06 -0.02 -0.07 -0.06 0.14 0.12 0.03 14 6 -0.02 0.04 0.01 -0.05 0.05 0.07 0.15 -0.10 0.00 15 6 0.01 -0.02 0.00 -0.14 -0.07 -0.12 -0.06 0.08 0.08 16 6 0.01 -0.01 0.01 -0.10 -0.07 -0.07 -0.05 -0.08 -0.03 17 6 -0.03 0.04 0.03 -0.11 0.04 -0.06 -0.14 0.01 -0.10 18 1 -0.04 -0.02 0.09 -0.23 -0.01 0.00 -0.17 0.08 -0.18 19 6 -0.04 0.00 -0.02 -0.05 -0.01 -0.02 -0.07 0.02 0.00 20 8 0.02 -0.05 0.02 0.12 -0.11 0.04 0.09 -0.08 0.08 21 6 0.06 -0.01 0.01 0.08 -0.04 0.18 0.20 0.01 -0.01 22 8 0.01 0.03 0.02 0.05 0.15 0.03 0.02 0.14 0.09 23 8 -0.04 -0.01 -0.03 -0.06 -0.06 -0.04 -0.06 -0.07 -0.06 24 1 -0.02 -0.06 -0.01 -0.11 0.07 -0.08 -0.03 -0.29 0.00 25 1 0.01 -0.01 -0.01 -0.16 0.03 -0.22 -0.13 0.15 0.05 26 6 0.06 0.05 0.00 -0.02 -0.01 0.02 -0.15 0.09 0.08 27 6 0.15 0.02 -0.05 -0.05 0.03 0.05 0.03 0.10 0.02 28 6 0.01 -0.17 -0.07 -0.01 0.11 0.03 0.08 0.11 0.04 29 6 -0.06 -0.04 -0.02 0.04 0.00 0.02 0.14 -0.09 -0.09 30 6 -0.16 -0.02 0.05 0.09 0.00 -0.04 -0.09 -0.10 0.00 31 6 -0.01 0.16 0.06 0.03 -0.07 -0.02 -0.14 -0.11 -0.02 32 1 0.06 0.15 0.05 0.02 -0.05 -0.06 0.00 -0.12 -0.06 33 1 -0.12 -0.12 0.03 0.07 0.06 -0.10 -0.16 0.08 0.12 34 1 0.08 0.12 0.02 -0.06 -0.09 -0.04 0.14 -0.09 -0.10 35 1 -0.05 -0.18 -0.02 -0.04 0.14 -0.03 -0.08 0.12 0.11 36 1 0.12 0.09 0.01 -0.06 0.02 -0.02 0.10 -0.07 -0.07 37 1 -0.06 0.04 0.04 -0.01 0.16 0.12 0.18 -0.25 -0.14 38 1 -0.03 -0.01 -0.09 -0.13 -0.08 -0.15 0.14 0.08 0.00 39 1 0.04 0.05 0.07 0.19 0.14 0.11 -0.07 -0.03 -0.12 31 32 33 A A A Frequencies -- 709.4228 717.7173 719.0260 Red. masses -- 3.5892 1.7977 1.9779 Frc consts -- 1.0643 0.5456 0.6025 IR Inten -- 20.1131 2.6513 30.2440 Atom AN X Y Z X Y Z X Y Z 1 6 0.08 -0.06 -0.08 0.03 -0.02 -0.03 0.02 -0.03 -0.02 2 6 0.05 0.04 -0.08 0.00 -0.01 0.08 0.00 -0.01 0.05 3 6 -0.02 0.03 0.10 0.01 0.03 -0.04 0.00 0.02 -0.02 4 6 0.01 0.08 -0.10 -0.02 0.00 0.11 -0.01 0.00 0.06 5 6 -0.05 -0.05 0.07 -0.01 0.00 -0.04 -0.01 0.00 -0.02 6 6 0.03 0.00 -0.11 -0.01 -0.03 0.10 -0.01 -0.02 0.05 7 6 0.00 -0.04 0.08 0.02 0.00 -0.05 0.01 0.00 -0.02 8 1 -0.08 -0.09 0.28 0.07 0.09 -0.41 0.03 0.04 -0.22 9 1 0.04 0.02 -0.03 0.05 0.06 -0.20 0.03 0.03 -0.10 10 1 -0.07 -0.12 0.28 0.07 0.09 -0.46 0.04 0.04 -0.24 11 1 0.07 0.06 0.00 0.06 0.07 -0.19 0.04 0.04 -0.10 12 1 -0.07 -0.04 0.29 0.06 0.10 -0.39 0.03 0.05 -0.20 13 6 0.00 0.03 -0.08 -0.01 0.01 -0.03 -0.01 0.01 -0.01 14 6 -0.01 -0.03 -0.11 -0.02 -0.01 -0.03 -0.01 0.01 -0.04 15 6 0.02 0.01 0.03 0.01 0.00 0.02 0.01 0.01 0.01 16 6 0.05 0.06 0.05 0.02 0.03 0.02 0.02 0.02 0.00 17 6 0.02 0.03 0.09 0.00 0.00 0.02 0.01 -0.01 0.01 18 1 0.09 0.11 -0.01 0.04 0.03 -0.02 0.01 0.04 -0.04 19 6 -0.18 -0.03 0.20 -0.06 -0.01 0.07 -0.05 -0.01 0.07 20 8 0.00 -0.08 -0.06 -0.01 -0.02 -0.02 0.00 -0.01 -0.03 21 6 0.03 -0.02 -0.04 0.01 0.01 -0.03 -0.01 0.00 0.01 22 8 0.00 -0.04 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 23 8 0.02 0.03 -0.06 0.01 0.01 -0.02 0.01 0.01 -0.02 24 1 0.01 0.00 0.03 0.00 -0.01 0.01 0.02 0.05 0.00 25 1 -0.01 -0.08 0.18 0.01 -0.03 0.06 -0.01 -0.01 0.05 26 6 -0.03 0.02 0.01 -0.02 0.02 -0.05 0.03 -0.04 0.10 27 6 0.01 0.03 0.01 0.01 -0.01 0.03 -0.02 0.03 -0.07 28 6 0.02 0.04 0.00 -0.01 0.03 -0.06 0.03 -0.05 0.12 29 6 0.04 -0.03 -0.02 0.01 -0.01 0.02 -0.02 0.03 -0.06 30 6 -0.04 -0.02 -0.01 -0.02 0.02 -0.06 0.03 -0.05 0.12 31 6 -0.04 -0.03 0.00 0.00 -0.02 0.03 -0.02 0.02 -0.07 32 1 0.00 -0.05 0.03 0.06 -0.10 0.22 -0.12 0.18 -0.41 33 1 -0.06 0.02 0.05 0.01 -0.04 0.10 -0.04 0.07 -0.14 34 1 0.05 -0.04 0.03 0.07 -0.11 0.24 -0.12 0.20 -0.45 35 1 -0.02 0.03 0.05 0.02 -0.04 0.10 -0.04 0.06 -0.14 36 1 0.04 -0.03 0.03 0.07 -0.09 0.22 -0.11 0.16 -0.40 37 1 -0.09 0.29 0.17 -0.05 0.08 0.06 -0.02 0.04 0.00 38 1 -0.04 0.45 0.23 -0.03 0.13 0.05 0.00 0.06 0.04 39 1 0.09 -0.10 0.00 0.05 -0.02 -0.01 0.03 -0.02 -0.02 34 35 36 A A A Frequencies -- 751.7457 753.7779 768.6968 Red. masses -- 2.3166 4.7668 1.9460 Frc consts -- 0.7713 1.5957 0.6775 IR Inten -- 12.8442 20.6445 52.9991 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 -0.04 0.01 0.00 0.07 -0.02 -0.04 0.03 2 6 0.01 0.01 -0.01 -0.02 -0.01 -0.05 -0.01 -0.03 0.14 3 6 0.00 0.01 0.01 0.00 -0.05 0.02 0.01 0.04 -0.06 4 6 0.00 0.02 -0.01 0.01 -0.05 -0.01 0.00 0.02 0.01 5 6 0.00 0.00 0.00 0.03 0.02 0.04 0.00 0.01 -0.09 6 6 0.00 0.00 -0.02 -0.04 0.03 0.00 0.02 -0.01 0.00 7 6 0.00 0.00 0.00 -0.04 0.02 0.02 0.03 0.00 -0.07 8 1 -0.02 -0.02 0.07 0.00 0.04 -0.04 -0.01 -0.03 0.08 9 1 -0.01 -0.02 0.07 -0.05 0.01 -0.17 -0.04 -0.08 0.39 10 1 -0.01 -0.03 0.08 0.06 0.06 -0.13 -0.08 -0.10 0.34 11 1 0.01 0.00 0.05 -0.03 -0.02 -0.18 -0.04 -0.07 0.40 12 1 -0.01 0.00 0.03 0.04 0.01 -0.06 -0.02 -0.01 0.08 13 6 -0.03 0.06 0.09 -0.06 -0.06 0.13 -0.01 -0.01 -0.03 14 6 -0.02 0.03 0.06 -0.05 0.06 -0.04 -0.02 0.02 -0.08 15 6 0.02 0.06 0.04 0.03 0.03 -0.03 0.03 0.00 0.03 16 6 -0.02 0.01 -0.04 0.18 0.02 -0.07 0.03 -0.02 -0.01 17 6 -0.03 -0.09 -0.08 0.09 0.18 -0.03 -0.01 -0.03 -0.03 18 1 -0.08 0.04 -0.22 -0.04 0.26 -0.11 -0.05 -0.01 -0.05 19 6 -0.12 -0.04 0.16 -0.05 0.17 0.03 0.01 0.01 -0.01 20 8 0.03 0.00 -0.04 0.09 -0.07 -0.01 0.00 0.04 -0.01 21 6 0.00 0.04 0.01 -0.07 -0.24 0.22 -0.02 0.00 0.03 22 8 0.03 0.03 0.03 -0.05 -0.02 -0.12 0.00 0.00 -0.01 23 8 0.04 0.00 -0.03 -0.06 -0.05 -0.06 0.00 0.00 0.00 24 1 0.04 0.04 -0.01 0.28 0.39 -0.02 0.06 0.03 0.00 25 1 0.05 0.12 -0.06 0.06 0.00 -0.02 -0.01 -0.02 0.08 26 6 0.03 -0.03 0.00 -0.01 0.00 0.03 0.02 -0.04 0.10 27 6 -0.02 -0.05 -0.03 0.01 0.03 0.00 -0.01 0.03 -0.05 28 6 -0.02 -0.06 -0.03 0.01 0.03 0.00 0.01 0.01 0.00 29 6 -0.05 0.04 0.01 0.02 -0.01 -0.04 -0.01 0.02 -0.07 30 6 0.04 0.03 -0.01 -0.04 -0.01 -0.01 -0.02 -0.01 0.00 31 6 0.04 0.03 -0.01 -0.03 0.00 -0.01 -0.03 0.01 -0.05 32 1 0.02 0.00 0.08 0.03 -0.05 0.08 0.01 -0.04 0.07 33 1 0.10 -0.08 0.08 -0.01 -0.05 0.18 0.06 -0.12 0.32 34 1 0.00 -0.01 0.14 0.07 -0.08 0.14 0.09 -0.13 0.29 35 1 0.09 -0.12 0.06 0.00 -0.03 0.16 0.08 -0.12 0.32 36 1 -0.02 -0.04 0.05 0.04 -0.01 0.06 0.03 -0.04 0.07 37 1 0.03 -0.48 -0.35 0.09 -0.07 -0.22 -0.06 0.15 0.04 38 1 -0.02 -0.44 -0.30 0.04 -0.28 0.02 0.04 0.13 0.12 39 1 0.01 0.08 -0.24 -0.06 -0.04 0.09 0.04 -0.02 0.04 37 38 39 A A A Frequencies -- 783.2574 806.5670 841.8013 Red. masses -- 2.0850 5.0880 4.8293 Frc consts -- 0.7536 1.9502 2.0163 IR Inten -- 1.6178 12.1341 4.4344 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.00 0.08 0.23 0.03 0.08 0.04 -0.04 2 6 0.03 0.04 -0.14 -0.03 -0.02 0.05 0.00 -0.01 0.04 3 6 -0.01 -0.01 0.06 0.03 -0.13 -0.05 0.01 -0.03 -0.02 4 6 0.00 0.01 0.00 0.00 -0.16 -0.04 0.00 -0.05 -0.01 5 6 -0.02 -0.02 0.08 0.08 0.06 0.00 0.02 0.02 -0.01 6 6 0.01 0.00 0.00 -0.11 0.07 0.00 -0.05 0.02 0.00 7 6 0.00 -0.02 0.06 -0.07 0.04 -0.01 -0.03 0.02 0.00 8 1 0.01 0.01 -0.04 -0.01 0.05 -0.02 -0.01 0.03 -0.06 9 1 0.08 0.09 -0.34 -0.19 -0.08 0.05 -0.08 -0.03 0.02 10 1 0.05 0.08 -0.34 0.03 0.05 0.15 0.00 -0.01 0.09 11 1 0.07 0.09 -0.33 -0.21 -0.19 0.04 -0.07 -0.07 0.05 12 1 0.00 0.01 -0.03 0.05 -0.11 -0.01 0.01 -0.02 -0.01 13 6 0.02 0.00 0.01 0.06 0.02 -0.14 0.04 -0.02 0.02 14 6 0.03 0.00 -0.02 0.04 -0.06 0.18 0.02 -0.05 -0.03 15 6 -0.01 -0.01 -0.02 -0.08 -0.15 -0.09 -0.20 0.17 0.04 16 6 -0.04 -0.03 -0.02 0.04 0.08 -0.13 -0.13 0.16 0.07 17 6 -0.02 -0.04 0.03 0.05 0.05 0.04 -0.03 0.19 -0.03 18 1 -0.03 -0.09 0.08 -0.07 -0.05 0.16 0.12 0.21 -0.05 19 6 0.03 -0.03 -0.05 -0.06 -0.13 0.13 0.06 0.01 -0.02 20 8 -0.01 0.03 0.00 -0.05 -0.06 -0.09 0.05 -0.18 0.05 21 6 -0.02 0.04 0.01 -0.09 0.08 0.05 0.05 -0.04 -0.09 22 8 0.02 0.02 0.02 0.06 -0.02 0.01 -0.04 -0.04 -0.01 23 8 0.00 0.01 0.02 0.07 0.05 0.02 0.02 -0.02 0.03 24 1 -0.09 -0.04 -0.05 0.05 0.23 -0.12 -0.08 0.04 0.10 25 1 -0.06 0.04 -0.04 -0.07 -0.09 -0.18 -0.31 0.15 0.15 26 6 0.04 -0.06 0.14 0.01 -0.02 0.06 0.01 -0.03 0.09 27 6 -0.02 0.03 -0.06 0.02 0.06 0.00 -0.05 -0.10 -0.05 28 6 0.00 0.00 0.00 0.00 0.06 0.03 -0.02 -0.14 -0.06 29 6 -0.02 0.03 -0.08 0.01 -0.01 -0.04 -0.06 0.06 -0.01 30 6 0.00 0.00 0.00 -0.02 -0.02 -0.01 0.14 0.05 -0.02 31 6 -0.02 0.02 -0.06 -0.01 0.01 -0.01 0.08 0.04 -0.01 32 1 0.01 -0.02 0.04 0.01 -0.01 0.00 0.01 0.09 -0.10 33 1 0.09 -0.15 0.36 0.01 -0.05 0.13 0.22 -0.12 0.02 34 1 0.10 -0.16 0.35 0.03 -0.11 0.11 0.01 -0.04 0.23 35 1 0.10 -0.15 0.36 -0.04 0.02 0.15 0.21 -0.23 0.04 36 1 0.01 -0.02 0.04 0.01 0.06 -0.01 -0.06 -0.09 -0.07 37 1 0.05 0.03 -0.01 -0.02 -0.01 0.26 0.18 0.17 0.02 38 1 0.05 0.01 0.04 -0.16 0.05 -0.28 -0.06 0.23 0.15 39 1 -0.04 -0.01 0.01 0.13 0.19 0.13 0.10 -0.01 0.06 40 41 42 A A A Frequencies -- 860.2651 865.5295 880.9736 Red. masses -- 1.2520 1.2561 2.6550 Frc consts -- 0.5459 0.5544 1.2141 IR Inten -- 0.2439 0.5348 23.7454 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 -0.02 0.10 0.10 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 3 6 -0.01 -0.02 0.07 0.00 0.00 -0.01 0.02 -0.03 -0.01 4 6 -0.01 -0.02 0.07 0.00 0.00 -0.01 -0.01 -0.04 0.00 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.04 6 6 0.01 0.02 -0.06 0.00 0.00 0.01 -0.01 0.01 0.00 7 6 0.01 0.02 -0.08 0.00 0.00 0.01 0.00 0.00 -0.02 8 1 -0.09 -0.12 0.49 0.01 0.01 -0.05 -0.03 -0.05 0.17 9 1 -0.08 -0.11 0.45 0.01 0.01 -0.05 -0.01 0.02 -0.04 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.08 -0.19 11 1 0.08 0.11 -0.46 -0.02 -0.02 0.05 -0.04 -0.01 -0.14 12 1 0.09 0.11 -0.48 -0.01 -0.02 0.05 0.00 -0.07 0.09 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.08 -0.04 15 6 -0.01 -0.01 -0.01 0.01 0.01 0.01 0.05 0.14 0.14 16 6 0.00 0.00 0.01 0.00 -0.01 -0.01 0.05 -0.02 -0.11 17 6 0.00 0.01 0.01 0.00 -0.01 0.00 -0.07 -0.08 -0.09 18 1 0.02 0.01 0.00 -0.02 -0.02 0.00 -0.37 -0.11 -0.06 19 6 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.03 0.02 20 8 0.00 0.00 0.00 0.01 0.01 0.00 0.04 0.04 0.00 21 6 0.00 0.00 -0.01 -0.01 0.00 0.01 -0.06 0.02 0.07 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.00 24 1 -0.01 0.00 0.00 0.01 0.00 -0.01 0.19 0.08 -0.03 25 1 0.00 -0.01 -0.01 0.00 0.00 0.01 -0.06 0.14 0.22 26 6 0.00 0.00 0.00 0.00 0.00 -0.01 -0.02 0.04 -0.03 27 6 0.00 0.01 -0.01 -0.02 0.02 -0.06 -0.03 -0.05 -0.02 28 6 0.00 0.01 -0.01 -0.02 0.03 -0.07 0.00 -0.07 -0.02 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.05 30 6 0.00 0.00 0.01 0.02 -0.03 0.06 0.03 0.02 0.00 31 6 0.00 0.00 0.01 0.02 -0.03 0.07 0.00 0.00 -0.02 32 1 -0.02 0.02 -0.06 -0.13 0.19 -0.44 0.05 -0.08 0.17 33 1 -0.01 0.02 -0.05 -0.12 0.19 -0.43 0.03 0.01 -0.03 34 1 0.00 -0.01 0.00 0.00 0.00 0.00 -0.03 0.13 -0.17 35 1 0.01 -0.02 0.05 0.12 -0.19 0.43 0.05 -0.02 -0.18 36 1 0.02 -0.02 0.05 0.12 -0.18 0.44 0.00 -0.10 0.06 37 1 0.00 0.01 0.01 -0.01 0.01 0.01 -0.08 0.25 0.26 38 1 0.00 -0.01 -0.01 -0.01 0.01 0.00 -0.03 0.33 0.26 39 1 0.00 0.00 -0.01 0.01 0.01 0.00 0.06 0.10 0.15 43 44 45 A A A Frequencies -- 890.2003 926.3482 932.8905 Red. masses -- 4.6914 1.4767 1.5699 Frc consts -- 2.1904 0.7466 0.8050 IR Inten -- 7.0235 1.0461 24.4814 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.07 0.00 0.00 0.00 -0.03 0.02 -0.02 0.01 2 6 0.04 0.03 0.02 0.01 0.01 -0.05 0.00 0.00 0.01 3 6 0.02 -0.08 -0.01 -0.02 -0.02 0.09 0.00 0.00 -0.01 4 6 0.00 -0.12 -0.03 0.00 0.01 0.00 0.00 0.00 0.00 5 6 0.03 0.03 0.01 0.02 0.02 -0.09 0.00 0.00 0.02 6 6 -0.11 0.04 -0.01 0.01 0.00 -0.01 -0.01 0.00 0.00 7 6 -0.05 0.03 0.00 -0.01 -0.02 0.09 0.00 0.01 -0.02 8 1 -0.04 0.04 -0.02 0.09 0.12 -0.51 -0.02 -0.02 0.10 9 1 -0.17 -0.05 -0.03 -0.01 -0.02 0.08 -0.01 0.00 -0.03 10 1 0.03 0.01 0.05 -0.09 -0.14 0.54 0.02 0.02 -0.10 11 1 -0.14 -0.13 -0.04 0.01 0.01 0.01 0.00 -0.01 0.02 12 1 0.02 -0.09 -0.04 0.09 0.13 -0.49 -0.02 -0.02 0.09 13 6 -0.02 0.01 -0.02 0.00 -0.01 0.01 0.02 0.02 0.01 14 6 -0.06 0.08 -0.10 0.01 -0.03 0.01 0.00 0.05 -0.03 15 6 -0.09 0.03 -0.01 0.02 0.04 0.01 -0.05 -0.04 0.00 16 6 -0.06 -0.15 0.09 0.00 -0.02 -0.05 -0.01 -0.02 0.02 17 6 0.13 -0.16 0.13 -0.01 0.00 0.04 0.01 0.03 0.00 18 1 0.28 -0.29 0.25 -0.03 -0.02 0.06 0.02 0.05 -0.03 19 6 -0.11 0.04 0.00 0.01 0.00 -0.01 0.02 0.01 0.00 20 8 0.10 0.17 0.08 0.00 0.00 -0.01 -0.05 -0.03 -0.03 21 6 0.03 -0.06 0.00 -0.02 0.00 0.03 0.02 0.01 0.00 22 8 -0.05 0.03 -0.02 0.01 0.01 0.00 0.01 0.00 0.01 23 8 -0.08 0.00 -0.08 0.00 0.00 0.00 0.01 0.01 0.01 24 1 -0.10 -0.29 0.07 -0.05 -0.01 -0.08 0.02 -0.04 0.04 25 1 -0.14 0.06 -0.01 -0.02 0.07 0.00 -0.07 -0.04 0.01 26 6 -0.01 0.01 0.00 0.00 0.00 0.01 0.01 -0.03 0.06 27 6 -0.01 -0.02 0.00 -0.01 0.00 -0.02 -0.02 0.03 -0.08 28 6 0.00 -0.03 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 29 6 -0.01 0.00 0.01 0.01 0.00 0.02 0.02 -0.04 0.09 30 6 0.04 0.01 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 31 6 0.02 0.01 -0.01 -0.01 0.00 -0.02 -0.02 0.05 -0.08 32 1 0.03 -0.01 0.04 0.03 -0.06 0.12 0.14 -0.20 0.47 33 1 0.06 -0.04 0.01 0.00 0.01 0.00 0.01 0.01 -0.05 34 1 -0.02 0.00 -0.01 -0.03 0.07 -0.13 -0.15 0.21 -0.52 35 1 0.02 -0.02 -0.07 0.02 -0.01 -0.03 0.01 -0.01 0.03 36 1 -0.01 -0.02 -0.03 0.03 -0.06 0.11 0.13 -0.19 0.46 37 1 0.00 0.10 -0.13 0.01 0.01 0.04 0.03 0.01 -0.09 38 1 -0.04 0.02 -0.03 -0.04 0.04 0.01 0.08 -0.08 -0.03 39 1 0.42 0.17 -0.06 -0.04 -0.03 0.00 0.02 -0.02 0.01 46 47 48 A A A Frequencies -- 944.2478 959.6360 965.5950 Red. masses -- 4.3180 4.3284 3.2919 Frc consts -- 2.2683 2.3485 1.8084 IR Inten -- 157.1196 38.0374 5.1078 Atom AN X Y Z X Y Z X Y Z 1 6 -0.08 -0.09 -0.07 0.13 -0.13 -0.10 0.13 0.03 -0.08 2 6 -0.05 -0.05 0.03 0.00 -0.03 0.06 0.03 0.02 0.04 3 6 -0.02 0.05 -0.02 -0.01 0.03 -0.04 0.02 -0.02 -0.01 4 6 0.01 0.08 0.02 0.01 0.02 0.00 0.00 -0.05 -0.03 5 6 -0.01 -0.02 0.02 0.00 -0.02 0.03 0.00 0.00 0.02 6 6 0.06 -0.03 0.01 -0.02 0.00 -0.01 -0.05 0.02 0.00 7 6 0.02 0.01 -0.03 0.00 0.03 -0.03 0.00 0.01 -0.02 8 1 -0.01 -0.04 0.15 -0.03 -0.02 0.19 -0.03 -0.02 0.12 9 1 0.08 0.01 -0.01 -0.06 -0.05 0.06 -0.06 0.00 -0.03 10 1 0.03 0.00 -0.15 0.08 -0.01 -0.23 0.02 0.02 -0.09 11 1 0.09 0.08 0.07 0.04 0.02 0.05 -0.06 -0.07 0.06 12 1 -0.04 0.04 0.15 -0.05 -0.02 0.20 0.00 -0.05 0.01 13 6 0.03 0.09 -0.08 -0.02 0.09 -0.04 -0.10 -0.08 0.06 14 6 0.04 -0.11 0.13 -0.03 -0.06 0.04 -0.06 -0.04 0.04 15 6 -0.04 0.02 -0.02 -0.01 0.12 0.04 0.25 0.07 -0.06 16 6 0.03 0.13 -0.13 0.04 -0.12 -0.16 -0.11 0.10 0.01 17 6 0.05 0.00 0.13 0.00 0.05 0.21 -0.11 0.00 0.02 18 1 0.27 -0.15 0.28 -0.01 0.04 0.21 -0.01 0.04 -0.02 19 6 -0.07 -0.08 -0.04 0.09 0.07 -0.06 0.04 0.01 -0.04 20 8 0.22 0.08 0.13 -0.16 -0.04 -0.11 0.04 -0.04 0.04 21 6 -0.11 -0.02 -0.01 0.01 -0.04 0.17 0.01 0.01 -0.05 22 8 -0.06 -0.03 -0.07 0.07 0.05 0.02 -0.02 -0.01 -0.01 23 8 -0.05 -0.01 -0.04 0.00 0.02 0.03 0.00 -0.02 0.02 24 1 -0.08 0.18 -0.20 -0.20 -0.21 -0.29 -0.41 0.14 -0.18 25 1 -0.09 0.10 -0.09 -0.10 0.25 -0.05 0.33 0.08 -0.15 26 6 -0.01 0.00 0.05 -0.04 0.05 -0.02 0.07 -0.05 0.02 27 6 -0.01 0.01 -0.04 -0.02 -0.04 0.02 0.01 0.03 -0.02 28 6 0.00 -0.02 -0.01 0.00 -0.06 -0.03 0.01 0.06 0.02 29 6 0.00 -0.01 0.04 -0.01 0.02 -0.01 0.01 0.00 0.02 30 6 0.02 0.01 0.00 0.03 0.01 0.00 -0.10 -0.02 0.02 31 6 0.00 0.02 -0.04 0.01 -0.01 0.01 -0.03 -0.03 -0.04 32 1 0.06 -0.08 0.19 0.00 0.03 -0.09 0.01 -0.09 0.11 33 1 0.03 -0.01 0.01 0.03 0.02 -0.05 -0.12 0.03 0.08 34 1 -0.06 0.09 -0.20 0.05 -0.01 0.12 0.00 0.10 -0.11 35 1 0.03 -0.03 0.00 0.06 -0.07 -0.05 -0.01 0.05 0.06 36 1 0.05 -0.10 0.18 -0.05 0.00 -0.13 0.04 0.01 0.12 37 1 -0.05 -0.19 0.14 -0.11 -0.25 -0.05 -0.11 -0.20 -0.03 38 1 -0.11 0.07 -0.20 -0.21 0.15 -0.13 -0.34 0.18 0.11 39 1 -0.25 -0.17 -0.03 0.04 -0.22 0.02 0.26 0.08 -0.07 49 50 51 A A A Frequencies -- 969.0639 972.7418 997.2768 Red. masses -- 1.3549 1.3488 1.2593 Frc consts -- 0.7497 0.7520 0.7379 IR Inten -- 0.1321 0.0604 0.0385 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 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 6 -0.02 -0.02 0.09 0.00 0.00 0.01 0.00 0.01 -0.03 4 6 0.02 0.02 -0.09 0.00 0.00 -0.01 -0.01 -0.02 0.07 5 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.02 -0.09 6 6 -0.02 -0.02 0.09 0.00 0.00 0.01 -0.02 -0.02 0.08 7 6 0.01 0.02 -0.08 0.00 0.00 -0.01 0.01 0.01 -0.03 8 1 -0.07 -0.10 0.41 -0.01 -0.01 0.05 -0.04 -0.06 0.26 9 1 0.08 0.12 -0.47 0.01 0.02 -0.07 0.08 0.13 -0.50 10 1 0.00 0.00 0.01 0.00 0.00 0.02 -0.09 -0.14 0.54 11 1 -0.08 -0.12 0.49 -0.01 -0.01 0.06 0.09 0.11 -0.46 12 1 0.08 0.12 -0.48 0.01 0.02 -0.08 -0.05 -0.06 0.25 13 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 14 6 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 0.01 0.01 15 6 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.01 -0.01 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 0.01 0.00 18 1 -0.01 0.00 0.00 -0.01 0.00 0.00 -0.01 0.01 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 -0.01 0.00 0.01 0.01 0.01 0.00 0.00 0.00 25 1 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 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 -0.01 0.02 -0.03 0.08 0.00 0.00 0.00 28 6 0.00 -0.01 0.01 -0.02 0.03 -0.08 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.01 -0.01 0.02 -0.03 0.08 0.00 0.00 -0.01 31 6 0.00 -0.01 0.01 -0.02 0.03 -0.08 0.00 0.00 0.00 32 1 -0.02 0.03 -0.07 0.12 -0.18 0.41 -0.01 0.01 -0.02 33 1 0.02 -0.03 0.06 -0.12 0.19 -0.44 0.01 -0.02 0.03 34 1 0.00 -0.01 0.02 0.00 -0.01 0.03 -0.01 0.01 -0.03 35 1 -0.02 0.03 -0.07 0.12 -0.18 0.43 0.01 -0.01 0.02 36 1 0.01 -0.02 0.05 -0.12 0.18 -0.45 0.00 0.00 -0.01 37 1 0.00 0.03 0.02 0.00 0.00 0.00 -0.02 -0.09 -0.06 38 1 0.01 -0.02 -0.02 0.00 0.01 0.01 -0.01 0.06 0.03 39 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.02 -0.02 0.02 52 53 54 A A A Frequencies -- 999.4977 1008.2745 1017.7391 Red. masses -- 1.2563 1.4059 3.2626 Frc consts -- 0.7395 0.8421 1.9910 IR Inten -- 0.1874 10.1428 24.8763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.00 0.03 -0.05 0.05 0.11 -0.11 0.06 2 6 0.00 0.00 0.00 0.01 0.00 -0.02 0.03 0.01 -0.03 3 6 0.00 0.00 0.00 0.01 -0.01 0.02 0.15 -0.09 0.01 4 6 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 5 6 0.00 0.00 0.01 -0.01 -0.01 0.00 -0.14 -0.10 -0.05 6 6 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.03 0.00 -0.01 7 6 0.00 0.00 0.00 0.00 0.02 0.02 -0.02 0.21 0.06 8 1 0.00 0.00 -0.01 0.01 0.04 -0.06 -0.02 0.23 -0.01 9 1 0.00 -0.01 0.03 -0.03 -0.02 0.05 -0.06 -0.05 -0.02 10 1 0.00 0.01 -0.03 0.01 -0.02 -0.06 -0.12 -0.16 -0.04 11 1 -0.01 -0.01 0.03 0.00 -0.02 0.08 0.01 0.00 0.00 12 1 0.00 0.01 -0.02 0.03 0.01 -0.10 0.15 -0.13 -0.05 13 6 0.00 0.00 0.00 0.01 -0.03 -0.08 0.01 0.13 0.01 14 6 0.00 0.00 0.00 -0.02 0.10 0.05 -0.04 0.01 -0.07 15 6 0.00 0.01 0.00 -0.02 -0.04 0.03 0.00 -0.06 0.06 16 6 0.00 -0.01 0.00 0.01 0.01 -0.01 0.02 0.05 -0.03 17 6 0.00 0.00 0.00 -0.02 0.02 -0.02 -0.10 0.02 0.00 18 1 0.00 0.00 0.00 -0.11 0.02 -0.02 -0.27 0.05 -0.03 19 6 0.00 0.00 0.00 0.01 -0.03 -0.02 0.03 -0.04 -0.05 20 8 0.00 0.00 0.00 0.02 0.00 0.01 0.04 -0.01 0.03 21 6 0.00 0.00 0.00 -0.02 0.02 -0.01 -0.05 0.03 -0.02 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.02 24 1 0.01 -0.01 0.01 0.11 0.01 0.06 0.06 0.07 0.00 25 1 0.00 0.00 0.00 0.02 -0.04 0.00 0.01 -0.17 0.19 26 6 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 -0.03 27 6 0.01 -0.01 0.03 0.01 0.01 0.00 0.03 0.01 0.01 28 6 -0.02 0.03 -0.07 0.00 0.00 0.00 0.00 0.01 0.00 29 6 0.02 -0.03 0.08 0.00 0.00 0.00 -0.01 0.00 0.01 30 6 -0.02 0.03 -0.07 0.01 0.00 0.00 0.00 0.00 0.00 31 6 0.01 -0.02 0.03 0.00 0.01 0.01 0.00 -0.01 0.01 32 1 -0.08 0.11 -0.25 -0.01 0.02 -0.02 -0.04 0.01 -0.05 33 1 0.12 -0.19 0.44 0.02 -0.01 0.00 0.01 -0.02 0.01 34 1 -0.14 0.21 -0.48 -0.01 -0.02 0.00 -0.03 -0.01 -0.01 35 1 0.13 -0.20 0.45 -0.02 0.00 0.00 -0.01 0.00 0.03 36 1 -0.07 0.11 -0.28 0.00 0.01 0.00 0.01 0.03 -0.05 37 1 0.01 0.01 0.01 -0.04 -0.57 -0.44 -0.23 0.21 0.20 38 1 0.00 0.01 0.01 0.00 0.48 0.33 0.07 -0.38 -0.38 39 1 -0.01 0.01 -0.01 0.04 -0.11 0.17 0.13 -0.15 0.16 55 56 57 A A A Frequencies -- 1018.5686 1020.1926 1059.9150 Red. masses -- 5.7382 4.4058 2.2238 Frc consts -- 3.5076 2.7017 1.4719 IR Inten -- 2.1791 10.3336 2.2368 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 0.05 -0.02 -0.12 0.10 -0.07 0.00 0.01 -0.01 2 6 -0.03 -0.01 0.01 -0.07 -0.02 0.02 0.00 0.00 0.00 3 6 0.09 -0.05 0.00 0.22 -0.13 0.00 0.00 0.01 0.00 4 6 -0.01 0.03 0.01 -0.02 0.07 0.02 0.01 -0.02 0.00 5 6 -0.07 -0.04 -0.02 -0.18 -0.09 -0.06 -0.01 0.00 0.00 6 6 0.05 -0.02 0.01 0.10 -0.05 0.01 -0.01 0.01 0.00 7 6 -0.01 0.08 0.01 -0.02 0.21 0.03 0.01 0.00 0.00 8 1 -0.05 0.07 0.05 -0.11 0.19 0.13 0.03 0.00 0.01 9 1 0.05 -0.01 -0.01 0.10 -0.04 -0.03 0.01 0.04 0.01 10 1 -0.09 -0.01 -0.01 -0.22 -0.04 -0.04 -0.02 0.00 0.00 11 1 -0.04 0.03 -0.01 -0.09 0.06 0.00 0.04 -0.02 0.00 12 1 0.08 -0.06 0.02 0.20 -0.16 0.01 0.01 0.03 0.01 13 6 0.00 -0.06 0.00 -0.01 -0.11 0.00 0.00 -0.01 0.01 14 6 0.02 -0.01 0.03 0.05 -0.03 0.06 0.00 0.00 0.00 15 6 -0.02 0.04 -0.03 0.01 0.06 -0.07 0.03 -0.02 -0.02 16 6 -0.01 -0.03 0.02 -0.01 -0.04 0.03 0.00 0.02 0.01 17 6 0.06 -0.01 0.00 0.09 -0.02 0.01 -0.02 -0.01 0.00 18 1 0.15 -0.03 0.01 0.28 -0.04 0.02 -0.01 -0.01 0.00 19 6 -0.02 0.03 0.03 -0.03 0.04 0.05 0.00 0.01 0.00 20 8 -0.03 0.00 -0.02 -0.04 0.01 -0.03 0.00 0.00 0.00 21 6 0.03 -0.02 0.01 0.05 -0.04 0.02 0.01 0.00 -0.01 22 8 0.00 0.01 0.00 0.00 0.01 0.01 0.00 0.00 0.00 23 8 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 0.00 0.00 24 1 -0.01 -0.04 0.01 -0.09 -0.05 -0.02 -0.04 0.04 -0.02 25 1 0.02 0.09 -0.11 -0.02 0.17 -0.18 0.06 -0.05 0.00 26 6 -0.03 0.02 0.03 0.01 0.00 0.02 -0.02 0.01 0.01 27 6 0.32 0.15 -0.04 -0.12 -0.06 0.00 0.00 0.08 0.04 28 6 -0.02 -0.07 -0.02 0.01 0.01 0.00 -0.10 -0.15 -0.04 29 6 -0.24 0.18 0.14 0.09 -0.06 -0.05 0.11 -0.08 -0.07 30 6 0.06 0.04 0.00 -0.02 -0.01 0.00 0.13 0.13 0.02 31 6 -0.08 -0.32 -0.13 0.02 0.11 0.03 -0.08 -0.01 0.01 32 1 -0.11 -0.35 -0.08 0.07 0.09 0.08 -0.38 0.01 0.12 33 1 0.03 0.08 -0.01 -0.02 0.00 -0.01 0.02 0.46 0.19 34 1 -0.24 0.18 0.17 0.11 -0.04 -0.05 0.12 -0.09 -0.08 35 1 -0.06 -0.04 -0.05 0.04 0.00 -0.01 -0.47 -0.13 0.08 36 1 0.33 0.17 0.07 -0.11 -0.09 0.03 -0.12 0.37 0.19 37 1 0.12 -0.04 -0.06 0.22 -0.09 -0.10 0.00 0.01 0.01 38 1 -0.01 0.14 0.15 -0.06 0.25 0.27 -0.01 -0.02 0.00 39 1 -0.05 0.08 -0.07 -0.07 0.17 -0.18 0.01 0.02 -0.03 58 59 60 A A A Frequencies -- 1060.5065 1089.2370 1090.8716 Red. masses -- 2.1849 3.7194 2.5904 Frc consts -- 1.4478 2.6000 1.8162 IR Inten -- 4.3307 101.7542 7.8006 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 0.00 0.01 -0.01 -0.05 0.14 -0.01 -0.06 0.16 2 6 -0.02 -0.01 -0.01 0.01 0.01 -0.04 0.03 0.00 -0.02 3 6 -0.02 -0.08 -0.02 -0.01 0.00 0.01 -0.02 0.00 0.00 4 6 -0.08 0.16 0.03 0.00 0.00 0.00 0.00 0.01 0.00 5 6 0.13 0.08 0.04 0.01 0.00 0.00 0.02 -0.01 0.00 6 6 0.11 -0.14 -0.01 -0.01 0.00 0.00 -0.02 0.00 0.00 7 6 -0.08 0.02 -0.01 0.00 0.00 0.01 0.00 0.02 0.01 8 1 -0.39 0.00 -0.06 0.03 0.01 -0.03 0.03 0.03 -0.04 9 1 -0.05 -0.48 -0.14 -0.01 -0.01 -0.01 -0.05 -0.06 -0.02 10 1 0.15 0.07 0.05 0.02 -0.03 0.00 0.06 -0.07 -0.01 11 1 -0.47 0.16 -0.05 0.01 0.00 0.01 0.01 0.01 0.01 12 1 -0.18 -0.38 -0.13 -0.01 -0.02 -0.07 -0.05 -0.06 -0.06 13 6 0.00 0.01 0.01 0.02 0.08 -0.10 -0.03 0.06 -0.05 14 6 -0.01 0.01 -0.01 -0.01 -0.04 0.06 -0.03 -0.06 0.00 15 6 0.01 -0.01 0.01 -0.02 0.00 -0.01 0.06 0.04 -0.03 16 6 0.00 0.01 0.00 -0.07 0.18 -0.04 -0.13 -0.10 0.01 17 6 -0.02 0.00 0.00 -0.02 -0.20 -0.06 0.18 0.09 -0.10 18 1 -0.06 0.00 0.01 0.30 -0.40 0.14 0.24 0.12 -0.13 19 6 0.01 0.00 -0.01 0.04 0.20 0.04 -0.03 -0.03 0.03 20 8 0.00 0.00 0.00 -0.08 0.00 -0.04 0.01 -0.02 0.00 21 6 0.00 0.00 0.00 0.20 -0.15 0.01 -0.01 0.04 -0.02 22 8 0.00 0.00 0.00 -0.03 0.00 -0.01 0.01 0.01 0.02 23 8 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 0.01 -0.01 24 1 0.00 0.01 0.00 -0.06 0.56 -0.06 -0.03 -0.08 0.07 25 1 0.01 -0.04 0.04 0.06 -0.12 0.08 -0.03 0.38 -0.39 26 6 0.00 0.00 0.00 -0.02 0.00 0.03 0.04 0.01 0.00 27 6 0.00 0.01 0.00 0.00 0.00 -0.01 -0.04 0.00 0.01 28 6 -0.01 -0.01 0.00 0.01 0.00 0.00 -0.01 -0.03 -0.01 29 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.03 0.02 0.00 30 6 0.01 0.01 0.00 0.01 0.00 0.00 -0.03 0.00 0.01 31 6 -0.01 0.00 0.00 0.01 0.02 0.00 0.00 -0.04 -0.02 32 1 -0.04 0.00 0.01 0.03 0.01 0.00 0.07 -0.05 -0.04 33 1 0.00 0.04 0.02 0.03 -0.05 -0.03 -0.08 0.12 0.08 34 1 0.01 -0.01 -0.01 -0.03 -0.02 -0.01 0.14 0.14 0.02 35 1 -0.04 -0.01 0.01 0.02 0.00 0.00 0.03 -0.04 -0.02 36 1 -0.01 0.04 0.01 0.02 -0.06 -0.02 -0.09 0.13 0.08 37 1 -0.02 0.01 -0.01 -0.22 -0.13 0.13 -0.39 -0.06 0.24 38 1 -0.01 -0.02 -0.03 0.04 0.07 -0.09 0.00 0.02 -0.06 39 1 0.09 0.01 0.03 0.06 -0.01 0.12 -0.04 -0.14 0.28 61 62 63 A A A Frequencies -- 1114.6041 1115.5059 1140.8039 Red. masses -- 1.6196 1.6005 1.9532 Frc consts -- 1.1855 1.1734 1.4977 IR Inten -- 5.9992 5.5064 1.6955 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.03 0.01 -0.04 0.01 -0.03 0.03 -0.01 2 6 -0.01 0.01 0.00 -0.04 0.04 0.00 0.01 0.00 0.01 3 6 0.03 0.00 0.01 0.10 0.02 0.02 -0.01 -0.01 -0.01 4 6 -0.01 -0.02 -0.01 -0.01 -0.07 -0.02 0.00 0.01 0.00 5 6 -0.01 0.02 0.00 -0.04 0.07 0.01 0.01 -0.01 0.00 6 6 0.03 -0.01 0.00 0.08 -0.02 0.01 -0.01 0.00 0.00 7 6 -0.02 -0.03 -0.01 -0.06 -0.09 -0.03 0.01 0.01 0.00 8 1 -0.14 -0.03 -0.04 -0.39 -0.10 -0.10 0.06 0.01 0.02 9 1 0.06 0.05 0.02 0.19 0.17 0.08 -0.03 -0.03 -0.01 10 1 -0.10 0.15 0.02 -0.29 0.44 0.06 0.04 -0.06 -0.01 11 1 -0.09 -0.03 -0.02 -0.24 -0.08 -0.06 0.03 0.01 0.01 12 1 0.09 0.12 0.04 0.27 0.34 0.13 -0.05 -0.08 -0.02 13 6 -0.01 0.01 0.00 0.01 0.03 0.00 0.03 -0.04 0.02 14 6 -0.01 -0.02 -0.01 -0.01 0.01 0.00 0.00 0.07 -0.03 15 6 0.03 0.03 0.02 -0.01 -0.02 0.02 0.03 -0.09 0.14 16 6 -0.04 -0.02 -0.02 -0.01 0.01 -0.02 -0.12 0.03 -0.14 17 6 0.04 0.02 -0.01 0.00 0.00 0.01 0.06 0.04 -0.01 18 1 0.08 0.05 -0.04 0.05 0.03 -0.02 0.40 0.02 0.00 19 6 0.00 0.00 0.00 0.01 0.00 -0.01 -0.01 0.00 0.01 20 8 0.00 -0.01 0.00 0.00 -0.01 0.00 0.02 -0.02 0.00 21 6 -0.01 0.01 0.00 0.00 0.00 0.00 -0.02 0.00 0.04 22 8 0.01 0.01 0.00 0.00 0.00 0.00 0.01 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 1 -0.06 -0.06 -0.03 -0.04 0.00 -0.04 -0.44 -0.17 -0.32 25 1 0.09 0.09 -0.11 -0.05 -0.03 0.05 -0.06 -0.21 0.37 26 6 -0.04 -0.03 0.00 0.01 0.02 0.00 0.00 0.01 -0.03 27 6 0.09 -0.02 -0.04 -0.04 0.01 0.01 0.00 0.00 0.01 28 6 -0.01 0.06 0.03 0.00 -0.02 -0.01 0.00 0.00 0.00 29 6 -0.05 -0.06 -0.01 0.02 0.02 0.00 0.00 0.00 0.00 30 6 0.08 0.02 -0.01 -0.03 -0.01 0.00 0.00 0.00 0.00 31 6 -0.05 0.08 0.05 0.02 -0.03 -0.02 0.00 -0.01 0.00 32 1 -0.37 0.11 0.16 0.14 -0.04 -0.07 -0.01 0.00 -0.03 33 1 0.15 -0.16 -0.11 -0.06 0.06 0.04 -0.01 0.01 0.01 34 1 -0.32 -0.39 -0.08 0.12 0.14 0.03 0.01 0.01 0.00 35 1 -0.23 0.09 0.10 0.09 -0.03 -0.04 0.01 0.00 0.00 36 1 0.22 -0.35 -0.20 -0.08 0.12 0.06 -0.02 0.04 -0.03 37 1 -0.12 -0.01 0.07 -0.07 -0.05 -0.01 -0.08 -0.01 -0.04 38 1 0.01 0.01 0.01 0.06 -0.03 -0.02 0.35 -0.09 0.20 39 1 0.04 -0.02 0.05 0.12 -0.02 0.05 -0.01 0.13 -0.17 64 65 66 A A A Frequencies -- 1193.6699 1194.0312 1213.5355 Red. masses -- 1.1020 1.1021 1.9692 Frc consts -- 0.9251 0.9257 1.7086 IR Inten -- 0.0363 0.0870 1.7614 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 0.03 0.01 0.00 2 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.04 -0.04 -0.01 3 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.00 0.00 4 6 0.01 0.00 0.00 0.04 0.00 0.01 0.01 0.02 0.01 5 6 -0.01 0.01 0.00 -0.03 0.05 0.01 0.00 0.00 0.00 6 6 0.00 -0.01 0.00 -0.02 -0.04 -0.01 0.02 0.00 0.00 7 6 0.00 0.00 0.00 0.01 0.00 0.00 -0.01 0.00 0.00 8 1 0.02 0.00 0.00 0.13 0.00 0.02 0.01 -0.01 0.01 9 1 -0.04 -0.07 -0.02 -0.21 -0.40 -0.14 0.04 0.04 0.02 10 1 -0.07 0.10 0.01 -0.36 0.55 0.07 -0.03 0.03 0.00 11 1 0.10 0.00 0.02 0.48 0.01 0.09 0.10 0.02 0.02 12 1 -0.02 -0.03 -0.01 -0.08 -0.17 -0.06 0.02 0.06 0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 15 6 0.00 0.01 0.00 0.00 0.00 0.00 -0.06 0.06 0.05 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.04 -0.01 -0.02 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.02 -0.03 18 1 0.00 0.00 0.00 0.00 0.01 -0.01 0.03 -0.19 0.20 19 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.00 0.00 24 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.11 -0.01 0.07 25 1 0.00 0.01 0.00 0.00 0.00 -0.01 -0.28 0.05 0.24 26 6 0.01 0.00 0.00 0.00 0.00 0.00 0.18 -0.11 -0.10 27 6 0.00 0.01 0.00 0.00 0.00 0.00 0.02 -0.01 -0.01 28 6 0.04 0.00 -0.01 -0.01 0.00 0.00 0.00 0.07 0.03 29 6 -0.04 -0.05 -0.01 0.01 0.01 0.00 0.02 -0.01 -0.01 30 6 -0.02 0.04 0.02 0.00 -0.01 0.00 -0.06 -0.03 0.00 31 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 32 1 0.14 -0.01 -0.04 -0.03 0.00 0.01 -0.55 0.01 0.17 33 1 -0.16 0.40 0.21 0.03 -0.08 -0.04 -0.06 -0.04 0.00 34 1 -0.42 -0.50 -0.10 0.08 0.09 0.02 0.00 -0.02 -0.01 35 1 0.46 -0.04 -0.14 -0.08 0.01 0.02 -0.02 0.07 0.04 36 1 -0.06 0.16 0.08 0.01 -0.03 -0.01 -0.10 0.34 0.16 37 1 0.00 0.00 0.00 -0.01 0.00 0.00 0.22 0.07 -0.10 38 1 -0.01 0.00 0.00 0.01 0.00 0.00 -0.21 0.06 -0.12 39 1 0.00 0.00 0.00 0.00 0.00 -0.01 -0.07 -0.11 0.15 67 68 69 A A A Frequencies -- 1215.0048 1216.6298 1221.1461 Red. masses -- 1.2223 1.1539 2.4842 Frc consts -- 1.0631 1.0063 2.1826 IR Inten -- 4.6611 1.1686 41.8767 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.00 0.00 -0.07 -0.06 -0.03 2 6 0.00 -0.01 0.00 0.01 0.00 0.00 0.23 0.09 0.07 3 6 0.01 0.02 0.01 0.02 0.04 0.02 0.04 0.04 0.02 4 6 -0.02 0.00 0.00 -0.05 0.00 -0.01 -0.03 -0.07 -0.02 5 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.01 0.01 0.00 6 6 -0.01 -0.02 -0.01 -0.03 -0.04 -0.01 -0.07 0.02 -0.01 7 6 0.02 0.00 0.00 0.05 0.00 0.01 -0.01 0.03 0.01 8 1 0.19 0.01 0.04 0.45 0.02 0.08 -0.46 0.03 -0.07 9 1 -0.09 -0.18 -0.06 -0.22 -0.41 -0.14 -0.16 -0.15 -0.06 10 1 -0.02 0.02 0.00 -0.01 0.01 0.00 -0.02 0.05 0.01 11 1 -0.16 0.00 -0.03 -0.43 -0.02 -0.08 -0.22 -0.09 -0.06 12 1 0.09 0.19 0.06 0.20 0.39 0.13 -0.04 -0.14 -0.04 13 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.01 -0.01 0.01 15 6 -0.02 0.01 0.02 0.00 0.00 -0.01 0.00 0.01 -0.01 16 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.02 0.01 0.01 17 6 0.00 0.01 -0.01 0.01 -0.01 0.01 -0.05 0.05 -0.06 18 1 0.02 -0.06 0.07 -0.01 0.02 -0.03 0.23 -0.15 0.14 19 6 0.00 -0.01 0.00 0.00 0.01 0.00 -0.02 -0.10 0.01 20 8 0.00 0.01 0.00 0.00 -0.01 0.00 -0.02 0.07 -0.01 21 6 0.01 -0.01 0.01 -0.01 0.01 0.00 0.05 -0.08 0.03 22 8 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.01 -0.01 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.01 0.02 24 1 0.04 0.00 0.02 -0.01 0.00 -0.01 -0.03 -0.08 -0.02 25 1 -0.07 0.01 0.06 0.01 0.00 -0.01 -0.02 -0.01 0.04 26 6 0.05 -0.02 -0.03 -0.01 0.00 0.01 0.01 0.00 0.00 27 6 0.02 -0.05 -0.03 -0.01 0.02 0.01 0.00 0.00 0.00 28 6 -0.05 0.02 0.02 0.02 -0.01 -0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 -0.03 0.04 0.02 0.01 -0.01 -0.01 0.00 0.00 0.00 31 6 0.05 -0.01 -0.02 -0.02 0.00 0.01 -0.01 0.00 0.00 32 1 0.34 -0.04 -0.12 -0.16 0.01 0.05 -0.07 0.00 0.02 33 1 -0.18 0.42 0.23 0.07 -0.16 -0.09 0.01 -0.04 -0.02 34 1 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 35 1 -0.45 0.06 0.15 0.18 -0.02 -0.06 0.04 0.00 -0.01 36 1 0.13 -0.34 -0.18 -0.06 0.15 0.08 -0.01 0.03 0.01 37 1 0.07 0.02 -0.03 -0.02 -0.01 0.01 0.12 0.03 -0.04 38 1 -0.05 0.02 -0.03 0.02 -0.01 0.01 -0.09 0.04 -0.02 39 1 -0.05 -0.04 0.04 -0.02 0.01 -0.02 -0.56 -0.24 -0.05 70 71 72 A A A Frequencies -- 1227.3013 1242.4024 1244.5439 Red. masses -- 3.6016 1.3697 1.5607 Frc consts -- 3.1963 1.2457 1.4243 IR Inten -- 124.8894 0.3827 32.1453 Atom AN X Y Z X Y Z X Y Z 1 6 -0.07 -0.03 -0.01 0.04 0.03 -0.08 0.03 0.02 -0.01 2 6 0.14 0.07 0.05 0.00 -0.03 0.01 0.00 -0.04 0.00 3 6 0.02 0.01 0.01 0.00 0.01 0.00 0.00 0.01 0.00 4 6 -0.01 -0.05 -0.01 0.00 0.01 0.00 -0.01 0.01 0.00 5 6 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 6 6 -0.04 0.02 0.00 0.01 0.01 0.00 0.01 0.01 0.00 7 6 0.00 0.02 0.01 -0.01 0.01 0.00 -0.02 0.01 0.00 8 1 -0.31 0.02 -0.05 -0.06 0.00 0.01 -0.08 0.01 0.00 9 1 -0.09 -0.06 -0.03 0.00 -0.01 0.00 0.00 -0.01 0.00 10 1 0.01 0.01 0.00 -0.02 0.02 0.00 -0.03 0.03 0.00 11 1 -0.11 -0.05 -0.03 0.04 0.01 0.01 0.06 0.01 0.01 12 1 -0.06 -0.16 -0.05 0.02 0.06 0.03 0.04 0.09 0.03 13 6 0.02 -0.01 -0.04 0.01 -0.03 0.03 -0.02 0.00 0.01 14 6 0.01 -0.02 0.03 -0.01 0.01 -0.03 0.01 0.01 -0.02 15 6 -0.06 0.03 -0.01 0.03 -0.04 0.05 0.05 -0.03 0.01 16 6 0.01 0.00 -0.01 -0.07 -0.04 -0.03 -0.05 -0.02 -0.01 17 6 0.07 -0.14 0.11 0.02 0.04 0.02 0.05 -0.01 -0.06 18 1 -0.31 0.17 -0.21 -0.25 -0.23 0.34 -0.09 -0.30 0.26 19 6 0.04 0.24 0.00 -0.01 -0.01 0.00 -0.01 0.09 0.03 20 8 0.05 -0.14 0.02 0.00 0.00 0.00 0.02 -0.05 0.00 21 6 -0.12 0.15 -0.05 0.04 0.00 -0.04 -0.05 0.07 -0.02 22 8 0.03 -0.02 0.02 0.00 0.00 0.01 0.01 0.00 0.01 23 8 -0.05 -0.03 -0.03 0.01 0.00 0.00 0.00 -0.02 -0.01 24 1 0.11 0.00 0.04 0.29 0.54 0.16 -0.08 -0.11 -0.03 25 1 -0.14 0.05 0.03 -0.07 0.20 -0.18 0.23 -0.22 0.10 26 6 0.08 -0.05 -0.04 -0.01 0.02 0.00 -0.07 0.02 0.03 27 6 0.01 -0.02 -0.01 0.00 0.00 0.00 -0.01 0.02 0.01 28 6 -0.01 0.03 0.02 0.00 -0.01 0.00 0.01 -0.02 -0.01 29 6 0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 30 6 -0.03 0.00 0.01 0.01 0.00 0.00 0.02 0.01 0.00 31 6 0.01 -0.01 -0.01 -0.01 0.00 0.00 0.01 0.01 0.00 32 1 -0.09 -0.01 0.03 0.00 0.01 -0.01 0.15 0.00 -0.04 33 1 -0.08 0.11 0.07 0.01 -0.01 -0.01 0.05 -0.06 -0.04 34 1 0.00 -0.01 0.00 -0.01 -0.01 0.00 0.01 0.02 0.00 35 1 -0.13 0.04 0.06 0.04 -0.01 -0.01 0.04 -0.03 -0.02 36 1 0.00 0.04 0.03 0.00 -0.01 -0.01 0.01 -0.03 -0.02 37 1 -0.13 -0.07 0.09 -0.21 -0.05 0.06 0.35 0.15 -0.14 38 1 0.25 -0.01 0.13 0.28 -0.10 0.18 -0.38 0.08 -0.18 39 1 -0.35 0.05 -0.35 -0.24 -0.08 -0.08 -0.32 -0.27 0.27 73 74 75 A A A Frequencies -- 1260.9667 1286.9466 1296.7864 Red. masses -- 1.3174 1.7256 1.8640 Frc consts -- 1.2341 1.6839 1.8468 IR Inten -- 5.6518 10.0733 13.6332 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.03 0.04 0.01 0.04 -0.12 -0.05 -0.07 2 6 0.01 0.00 0.00 0.01 -0.05 -0.01 0.00 0.14 0.03 3 6 0.00 0.00 0.00 0.00 0.02 0.00 0.01 -0.03 0.00 4 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.04 -0.03 0.00 5 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 0.02 0.00 6 6 0.00 0.00 0.00 0.01 0.01 0.01 -0.03 -0.04 -0.02 7 6 0.00 0.00 0.00 -0.02 0.01 0.00 0.06 -0.02 0.01 8 1 -0.03 0.00 -0.01 -0.08 0.01 -0.01 0.15 -0.02 0.02 9 1 -0.01 -0.01 0.00 -0.01 -0.03 -0.01 0.02 0.07 0.02 10 1 0.00 0.00 0.00 -0.01 0.01 0.00 0.02 -0.03 0.00 11 1 0.00 0.00 0.00 0.07 0.01 0.02 -0.21 -0.04 -0.05 12 1 0.00 0.01 0.01 0.04 0.11 0.04 -0.11 -0.28 -0.09 13 6 -0.01 0.01 -0.02 0.00 -0.01 -0.02 -0.02 0.03 0.02 14 6 0.01 0.02 0.02 0.01 -0.02 -0.02 0.02 -0.01 -0.02 15 6 0.05 -0.02 0.00 -0.07 0.04 0.06 -0.02 -0.02 0.08 16 6 -0.03 -0.05 0.01 -0.07 0.02 -0.05 -0.05 -0.03 -0.05 17 6 0.07 -0.02 0.04 0.05 -0.02 0.05 0.02 0.02 0.04 18 1 -0.25 0.32 -0.31 -0.20 0.28 -0.26 0.05 -0.03 0.09 19 6 0.00 -0.05 -0.02 0.00 -0.06 -0.02 0.00 0.01 0.00 20 8 -0.01 0.02 0.01 -0.01 0.03 0.00 0.00 -0.01 0.00 21 6 0.05 -0.01 -0.03 0.05 -0.05 0.02 0.00 0.01 -0.02 22 8 -0.01 0.01 0.01 -0.01 0.01 0.00 0.00 0.00 0.01 23 8 -0.02 0.01 -0.01 -0.01 0.01 0.00 0.00 0.00 0.00 24 1 -0.21 0.52 -0.12 0.10 0.01 0.06 0.20 0.29 0.08 25 1 -0.31 -0.03 0.29 0.57 -0.19 -0.17 0.21 0.03 -0.16 26 6 0.01 0.05 0.01 -0.04 -0.11 -0.02 -0.02 -0.05 -0.02 27 6 -0.01 -0.02 0.00 0.01 0.04 0.01 0.01 0.01 0.00 28 6 -0.01 -0.01 0.00 0.04 0.02 0.00 0.02 0.01 0.00 29 6 0.00 0.01 0.00 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 30 6 0.01 -0.01 -0.01 -0.02 0.03 0.02 -0.01 0.02 0.01 31 6 -0.02 -0.01 0.00 0.04 0.02 -0.01 0.02 0.01 0.00 32 1 -0.07 0.00 0.01 0.18 0.01 -0.04 0.09 0.01 -0.03 33 1 -0.01 0.03 0.01 0.03 -0.09 -0.04 0.02 -0.04 -0.02 34 1 -0.02 -0.02 0.00 0.03 0.03 0.00 0.01 0.01 0.00 35 1 0.06 -0.02 -0.03 -0.14 0.03 0.06 -0.07 0.02 0.03 36 1 0.03 -0.12 -0.06 -0.06 0.25 0.13 -0.03 0.11 0.05 37 1 0.27 0.08 -0.11 0.07 0.09 0.01 0.31 0.10 -0.13 38 1 -0.23 0.06 -0.14 -0.09 0.08 -0.01 -0.13 0.03 -0.06 39 1 -0.07 0.01 -0.03 -0.25 0.07 -0.26 0.51 -0.02 0.31 76 77 78 A A A Frequencies -- 1316.3001 1347.1792 1359.6194 Red. masses -- 1.3881 1.8104 2.1268 Frc consts -- 1.4170 1.9358 2.3164 IR Inten -- 5.3281 26.1384 0.7060 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 -0.02 0.07 0.02 0.02 0.01 0.01 -0.04 0.04 2 6 0.01 -0.02 -0.01 0.02 -0.05 -0.01 -0.03 0.04 0.00 3 6 0.00 0.01 0.00 0.00 0.02 0.01 -0.02 -0.03 -0.01 4 6 -0.01 0.00 0.00 -0.03 0.00 0.00 0.04 0.00 0.01 5 6 0.00 0.00 0.00 0.01 -0.02 0.00 -0.02 0.03 0.00 6 6 0.00 0.01 0.00 0.01 0.03 0.01 -0.02 -0.04 -0.01 7 6 -0.01 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.01 8 1 -0.04 0.01 -0.02 -0.06 0.00 -0.01 -0.01 0.00 -0.01 9 1 -0.01 -0.02 -0.01 -0.03 -0.06 -0.02 0.02 0.04 0.01 10 1 0.00 0.00 0.00 0.00 0.00 0.00 0.02 -0.03 0.00 11 1 0.03 0.00 0.01 0.09 0.01 0.02 -0.05 0.00 -0.01 12 1 0.02 0.05 0.02 0.03 0.07 0.02 0.01 0.02 0.00 13 6 -0.02 -0.02 -0.02 0.00 0.01 -0.01 0.02 0.00 -0.01 14 6 0.02 0.02 -0.03 -0.02 -0.01 -0.01 0.00 0.00 0.04 15 6 0.04 -0.06 0.04 -0.04 0.00 0.06 0.02 0.10 -0.11 16 6 -0.02 -0.02 -0.05 0.12 -0.08 0.05 -0.02 -0.12 0.00 17 6 -0.09 0.01 0.04 -0.07 0.00 -0.03 -0.02 0.07 -0.01 18 1 0.55 0.07 -0.06 0.36 -0.01 -0.05 0.13 -0.13 0.21 19 6 0.01 0.03 0.00 0.00 0.02 0.00 -0.01 0.00 0.01 20 8 0.01 -0.02 0.00 0.00 -0.01 0.01 0.01 -0.01 0.00 21 6 -0.03 0.03 -0.01 -0.03 0.05 -0.04 -0.02 0.03 -0.02 22 8 0.01 0.00 0.00 0.01 -0.01 0.00 0.00 0.00 0.01 23 8 0.01 -0.01 0.01 0.00 -0.01 0.00 0.01 0.00 0.00 24 1 0.41 0.05 0.21 -0.46 0.45 -0.32 0.15 0.21 0.08 25 1 -0.09 0.18 -0.15 -0.13 0.27 -0.21 -0.04 -0.40 0.57 26 6 0.00 0.04 0.00 -0.05 -0.09 -0.04 -0.05 -0.06 0.00 27 6 0.00 -0.01 0.00 0.00 0.03 0.02 -0.03 0.07 0.04 28 6 -0.01 -0.01 0.00 0.06 0.01 -0.01 0.08 -0.01 -0.03 29 6 0.00 0.01 0.00 -0.03 -0.03 -0.01 -0.06 -0.07 -0.01 30 6 0.01 -0.01 -0.01 -0.02 0.05 0.03 -0.02 0.07 0.03 31 6 -0.01 0.00 0.00 0.05 0.00 -0.01 0.08 -0.01 -0.03 32 1 -0.02 0.00 -0.01 0.08 0.00 -0.03 -0.09 0.00 0.04 33 1 0.00 0.02 0.01 0.04 -0.10 -0.05 0.02 -0.04 -0.02 34 1 0.00 0.00 0.00 0.00 0.01 0.00 0.07 0.08 0.02 35 1 0.06 -0.01 -0.02 -0.16 0.03 0.06 -0.05 0.00 0.01 36 1 0.01 -0.05 -0.04 -0.04 0.13 0.06 0.04 -0.11 -0.05 37 1 0.17 0.11 -0.06 0.09 0.05 -0.05 -0.19 -0.11 0.09 38 1 -0.31 0.10 -0.13 0.10 -0.01 0.05 0.00 0.01 -0.01 39 1 -0.03 0.21 -0.38 0.01 -0.04 0.12 -0.01 0.16 -0.35 79 80 81 A A A Frequencies -- 1365.3618 1366.1858 1367.9555 Red. masses -- 2.4491 2.1170 1.3564 Frc consts -- 2.6900 2.3281 1.4955 IR Inten -- 1.0924 3.3945 1.2612 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 0.08 -0.06 2 6 -0.06 0.07 0.01 0.02 -0.02 0.00 0.00 -0.01 0.01 3 6 -0.08 -0.13 -0.04 0.03 0.05 0.02 -0.03 -0.04 -0.02 4 6 0.11 0.01 0.02 -0.04 -0.01 -0.01 0.01 0.01 0.00 5 6 -0.08 0.13 0.02 0.04 -0.05 -0.01 -0.03 0.04 0.01 6 6 -0.05 -0.10 -0.03 0.02 0.04 0.01 -0.01 -0.01 0.00 7 6 0.14 0.01 0.03 -0.06 -0.01 -0.01 0.05 0.01 0.01 8 1 -0.30 0.00 -0.06 0.16 0.00 0.03 -0.24 0.00 -0.03 9 1 0.00 0.00 0.00 0.01 0.02 0.01 -0.05 -0.09 -0.03 10 1 0.13 -0.20 -0.03 -0.07 0.10 0.01 0.09 -0.13 -0.01 11 1 0.02 0.01 0.01 -0.03 -0.01 -0.01 0.12 0.01 0.02 12 1 0.14 0.29 0.09 -0.07 -0.15 -0.05 0.09 0.19 0.07 13 6 -0.02 0.00 -0.02 -0.01 0.00 0.01 0.02 -0.01 0.03 14 6 0.00 0.00 -0.02 0.01 0.01 -0.01 0.00 0.01 0.00 15 6 0.00 -0.06 0.06 0.02 -0.05 0.02 0.00 0.01 -0.02 16 6 0.03 0.07 0.03 -0.02 0.07 -0.01 -0.02 -0.02 -0.03 17 6 0.02 0.00 -0.03 0.02 -0.03 0.02 -0.03 -0.06 0.04 18 1 -0.26 -0.08 0.07 -0.14 0.06 -0.08 0.36 0.25 -0.32 19 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.01 -0.02 0.01 0.01 -0.03 0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.23 -0.15 -0.12 0.10 -0.22 0.08 0.23 0.04 0.12 25 1 -0.12 0.32 -0.32 -0.16 0.20 -0.14 0.03 -0.10 0.11 26 6 0.00 0.00 -0.01 -0.02 -0.01 -0.01 0.00 0.00 0.00 27 6 -0.02 0.03 0.02 -0.06 0.11 0.06 -0.01 0.01 0.01 28 6 0.02 0.00 -0.01 0.07 -0.02 -0.02 0.00 0.00 0.00 29 6 -0.03 -0.03 -0.01 -0.09 -0.10 -0.02 -0.01 -0.01 0.00 30 6 -0.01 0.02 0.01 -0.03 0.05 0.03 0.00 0.00 0.00 31 6 0.04 -0.01 -0.01 0.13 -0.03 -0.04 0.01 0.00 0.00 32 1 -0.16 0.01 0.04 -0.47 0.02 0.13 -0.06 0.00 0.02 33 1 -0.02 0.04 0.02 -0.06 0.14 0.07 -0.01 0.03 0.01 34 1 0.06 0.08 0.01 0.20 0.24 0.05 0.02 0.03 0.01 35 1 0.05 -0.01 -0.02 0.17 -0.03 -0.06 0.03 0.00 -0.01 36 1 0.04 -0.11 -0.06 0.14 -0.40 -0.20 0.02 -0.06 -0.03 37 1 0.15 0.09 -0.05 0.05 0.03 -0.03 -0.15 -0.07 0.04 38 1 -0.04 0.03 -0.01 -0.04 0.00 -0.01 0.05 -0.06 0.02 39 1 -0.25 0.02 -0.23 0.07 -0.04 0.14 -0.11 -0.28 0.53 82 83 84 A A A Frequencies -- 1380.1206 1387.0663 1430.1599 Red. masses -- 1.3382 1.4154 1.5259 Frc consts -- 1.5018 1.6045 1.8389 IR Inten -- 2.5302 4.3800 0.5825 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.03 0.00 0.04 0.00 0.01 0.05 0.00 0.01 2 6 -0.07 0.07 0.01 -0.02 0.02 0.00 -0.01 -0.01 0.00 3 6 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.06 0.00 0.01 0.02 0.00 0.00 0.01 0.00 0.00 5 6 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 6 -0.02 -0.06 -0.02 -0.01 -0.02 -0.01 -0.01 -0.01 0.00 7 6 -0.02 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 8 1 0.37 0.01 0.07 0.12 0.01 0.02 0.02 0.01 0.01 9 1 0.16 0.27 0.09 0.06 0.10 0.03 0.02 0.05 0.02 10 1 -0.12 0.18 0.02 -0.05 0.07 0.01 -0.03 0.04 0.01 11 1 -0.31 -0.01 -0.06 -0.11 0.00 -0.02 -0.04 0.00 -0.01 12 1 -0.14 -0.29 -0.09 -0.05 -0.09 -0.03 -0.01 -0.01 -0.01 13 6 0.02 -0.02 0.01 0.00 0.01 -0.02 -0.09 0.06 -0.08 14 6 0.01 0.02 -0.02 -0.02 -0.02 0.00 -0.08 -0.07 0.08 15 6 0.02 -0.01 0.00 -0.08 0.03 0.03 0.06 0.01 -0.03 16 6 0.01 0.01 0.00 0.03 -0.06 0.01 -0.03 0.01 -0.01 17 6 -0.02 -0.03 0.00 -0.02 0.01 -0.01 -0.02 0.00 0.00 18 1 0.12 0.10 -0.15 0.15 0.01 -0.02 0.07 0.04 -0.04 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 -0.01 0.02 -0.02 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 -0.03 0.00 -0.14 0.24 -0.11 0.15 -0.09 0.10 25 1 -0.18 0.10 0.01 0.53 -0.22 -0.15 -0.04 0.02 0.05 26 6 -0.02 -0.02 -0.01 0.07 0.05 0.01 -0.01 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.00 0.00 28 6 0.02 0.00 -0.01 -0.07 0.00 0.02 0.01 0.00 -0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.02 0.01 0.01 -0.06 -0.03 -0.01 0.01 0.01 31 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 32 1 0.11 -0.01 -0.04 -0.29 0.03 0.10 0.02 -0.01 -0.01 33 1 0.04 -0.08 -0.05 -0.10 0.25 0.14 0.02 -0.05 -0.03 34 1 -0.05 -0.05 -0.01 0.13 0.15 0.03 -0.04 -0.05 -0.01 35 1 -0.10 0.01 0.03 0.28 -0.03 -0.09 -0.05 0.00 0.01 36 1 -0.04 0.10 0.05 0.09 -0.22 -0.11 -0.01 0.01 0.01 37 1 -0.14 -0.03 0.04 0.05 0.04 -0.02 0.59 0.20 -0.18 38 1 -0.08 0.02 -0.04 0.11 0.00 0.06 0.60 -0.16 0.24 39 1 -0.50 -0.20 0.04 -0.17 -0.04 -0.04 -0.06 -0.06 0.04 85 86 87 A A A Frequencies -- 1502.8070 1503.4094 1544.7123 Red. masses -- 2.1837 2.2023 2.1884 Frc consts -- 2.9057 2.9328 3.0766 IR Inten -- 7.0244 6.8988 16.2782 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.04 0.02 -0.01 0.00 0.00 0.00 2 6 -0.01 0.01 0.00 0.09 -0.14 -0.02 -0.02 -0.01 -0.01 3 6 0.01 0.00 0.00 -0.10 0.00 -0.02 0.00 0.02 0.00 4 6 -0.01 -0.01 0.00 0.10 0.08 0.04 0.02 -0.01 0.00 5 6 -0.01 0.01 0.00 0.07 -0.11 -0.01 -0.01 -0.01 0.00 6 6 0.01 0.00 0.00 -0.12 -0.06 -0.04 0.00 0.02 0.01 7 6 0.00 -0.01 0.00 0.05 0.09 0.03 0.02 -0.01 0.00 8 1 0.02 -0.01 0.00 -0.24 0.10 -0.02 -0.07 -0.01 -0.01 9 1 -0.01 -0.03 -0.01 0.08 0.37 0.11 -0.04 -0.06 -0.02 10 1 0.02 -0.04 0.00 -0.34 0.51 0.07 -0.01 -0.01 0.00 11 1 0.03 -0.01 0.00 -0.37 0.08 -0.05 -0.07 -0.01 -0.01 12 1 0.00 -0.02 0.00 0.00 0.24 0.06 -0.04 -0.05 -0.02 13 6 0.00 0.00 0.00 0.01 0.00 0.01 0.00 0.00 0.00 14 6 0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.05 -0.02 0.01 0.00 0.00 0.00 0.02 -0.02 -0.01 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 1 0.00 0.00 0.00 -0.01 -0.01 0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.02 0.03 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.25 -0.11 -0.11 0.02 -0.01 -0.01 0.05 -0.03 -0.02 26 6 0.11 0.12 0.02 0.01 0.01 0.00 -0.09 0.08 0.06 27 6 -0.10 0.02 0.03 -0.01 0.00 0.00 -0.01 -0.11 -0.04 28 6 0.09 -0.08 -0.06 0.01 -0.01 0.00 0.15 0.02 -0.03 29 6 0.09 0.10 0.02 0.01 0.01 0.00 -0.07 0.06 0.05 30 6 -0.11 0.07 0.06 -0.01 0.00 0.00 0.01 -0.14 -0.06 31 6 0.03 -0.09 -0.05 0.00 -0.01 0.00 0.12 0.03 -0.02 32 1 -0.22 -0.08 0.03 -0.02 -0.01 0.00 -0.43 0.09 0.16 33 1 0.04 -0.36 -0.17 0.00 -0.03 -0.01 -0.20 0.36 0.21 34 1 -0.39 -0.47 -0.10 -0.03 -0.03 -0.01 -0.11 0.04 0.05 35 1 -0.35 -0.06 0.07 -0.02 0.00 0.00 -0.45 0.08 0.16 36 1 -0.02 -0.25 -0.10 0.00 -0.02 -0.01 -0.20 0.33 0.19 37 1 -0.03 0.00 0.00 -0.03 -0.01 0.01 -0.01 0.00 0.00 38 1 -0.03 0.01 -0.01 -0.03 0.00 -0.01 -0.01 0.00 0.00 39 1 -0.02 -0.01 -0.01 0.26 0.09 0.06 0.00 0.00 0.00 88 89 90 A A A Frequencies -- 1546.2343 1643.7557 1645.1864 Red. masses -- 2.1979 5.4848 5.4787 Frc consts -- 3.0960 8.7315 8.7368 IR Inten -- 10.2709 1.1335 0.9012 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.02 0.01 0.00 0.00 0.00 -0.03 0.02 0.00 2 6 -0.11 -0.07 -0.04 0.00 0.00 0.00 0.16 -0.25 -0.03 3 6 0.00 0.12 0.03 0.00 0.00 0.00 -0.02 0.20 0.05 4 6 0.15 -0.03 0.02 0.00 0.00 0.00 0.16 -0.14 0.00 5 6 -0.09 -0.05 -0.03 0.00 0.00 0.00 -0.20 0.30 0.04 6 6 0.03 0.14 0.04 0.00 0.00 0.00 0.05 -0.21 -0.04 7 6 0.11 -0.04 0.01 0.00 0.00 0.00 -0.18 0.11 -0.01 8 1 -0.43 -0.07 -0.09 0.00 0.00 0.00 0.26 0.13 0.08 9 1 -0.25 -0.38 -0.14 0.00 0.00 0.00 0.23 0.09 0.06 10 1 -0.10 -0.07 -0.03 0.00 0.00 0.00 0.28 -0.41 -0.05 11 1 -0.46 -0.06 -0.10 0.00 0.00 0.00 -0.16 -0.16 -0.07 12 1 -0.25 -0.35 -0.13 0.00 0.00 0.00 -0.22 -0.18 -0.08 13 6 0.00 0.00 0.00 0.02 0.00 0.00 0.02 0.00 0.00 14 6 0.00 0.00 0.00 -0.02 -0.01 0.00 -0.02 0.00 0.00 15 6 0.00 0.00 0.00 0.03 0.02 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 1 -0.01 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 0.00 0.00 25 1 -0.01 0.00 0.00 -0.19 0.10 0.07 0.00 0.01 0.00 26 6 0.01 -0.01 -0.01 -0.19 -0.23 -0.05 0.00 0.00 0.00 27 6 0.00 0.02 0.01 0.05 0.19 0.07 0.00 0.00 0.00 28 6 -0.02 0.00 0.00 -0.19 -0.12 0.00 0.00 0.00 0.00 29 6 0.01 -0.01 -0.01 0.23 0.27 0.05 0.00 0.00 0.00 30 6 0.00 0.02 0.01 -0.08 -0.19 -0.06 0.00 0.00 0.00 31 6 -0.02 -0.01 0.00 0.19 0.09 -0.02 0.00 0.00 0.00 32 1 0.06 -0.01 -0.02 -0.24 0.13 0.12 -0.01 0.00 0.00 33 1 0.03 -0.05 -0.03 -0.21 0.08 0.09 0.00 0.00 0.00 34 1 0.02 -0.01 -0.01 -0.31 -0.38 -0.08 0.00 -0.01 0.00 35 1 0.07 -0.01 -0.02 0.16 -0.17 -0.12 0.00 0.00 0.00 36 1 0.03 -0.05 -0.03 0.20 -0.17 -0.13 0.00 0.00 0.00 37 1 -0.01 0.00 0.00 0.01 0.01 -0.01 0.00 0.01 -0.01 38 1 0.00 0.00 0.00 0.00 0.01 -0.01 -0.01 0.01 -0.01 39 1 0.04 0.02 0.01 0.00 0.00 0.00 0.20 0.08 0.04 91 92 93 A A A Frequencies -- 1663.0041 1664.9419 1734.9185 Red. masses -- 5.5294 5.5383 7.3034 Frc consts -- 9.0098 9.0453 12.9520 IR Inten -- 8.0235 3.2405 4.3591 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.01 0.01 -0.07 0.01 -0.01 2 6 0.02 0.01 0.01 -0.17 -0.10 -0.05 -0.02 0.02 -0.01 3 6 -0.03 -0.03 -0.01 0.19 0.21 0.09 0.01 -0.01 0.00 4 6 0.04 0.01 0.01 -0.26 -0.08 -0.07 -0.01 0.00 0.00 5 6 -0.02 -0.01 0.00 0.12 0.07 0.04 0.01 -0.01 0.00 6 6 0.02 0.02 0.01 -0.18 -0.19 -0.08 -0.01 0.00 0.00 7 6 -0.04 -0.01 -0.01 0.29 0.08 0.07 0.02 -0.01 0.00 8 1 0.05 -0.01 0.01 -0.40 0.06 -0.05 -0.01 -0.01 -0.01 9 1 -0.01 -0.04 -0.01 0.07 0.31 0.09 -0.01 0.00 0.00 10 1 -0.01 -0.01 -0.01 0.13 0.08 0.04 -0.01 0.01 0.00 11 1 -0.04 0.01 -0.01 0.33 -0.07 0.04 0.01 0.01 0.00 12 1 0.01 0.05 0.01 -0.10 -0.38 -0.11 0.01 0.00 0.00 13 6 -0.01 0.00 0.00 -0.01 0.00 0.00 0.52 -0.02 0.07 14 6 0.01 0.00 0.00 0.01 0.00 0.00 -0.53 -0.07 0.03 15 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.07 0.01 -0.01 16 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.02 0.00 0.01 18 1 0.00 0.00 0.00 -0.01 0.00 0.00 -0.02 -0.01 0.02 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.01 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.01 0.00 0.00 -0.01 0.00 0.00 0.06 -0.04 0.05 25 1 -0.03 0.02 0.00 -0.01 0.00 0.01 0.10 0.08 -0.14 26 6 0.15 -0.11 -0.09 0.02 -0.02 -0.01 0.02 0.01 -0.01 27 6 -0.16 0.22 0.14 -0.02 0.03 0.02 -0.01 0.00 0.00 28 6 0.24 -0.09 -0.11 0.03 -0.01 -0.01 0.01 0.00 0.00 29 6 -0.10 0.08 0.06 -0.01 0.01 0.01 -0.01 -0.01 0.00 30 6 0.15 -0.20 -0.13 0.02 -0.03 -0.02 0.01 0.00 0.00 31 6 -0.26 0.09 0.11 -0.03 0.01 0.01 -0.02 0.00 0.00 32 1 0.39 0.04 -0.09 0.05 0.01 -0.01 0.01 -0.01 -0.01 33 1 -0.03 0.31 0.14 -0.01 0.04 0.02 0.01 0.00 0.00 34 1 -0.12 0.08 0.07 -0.02 0.01 0.01 0.01 0.01 0.00 35 1 -0.33 -0.05 0.07 -0.04 -0.01 0.01 -0.01 0.01 0.01 36 1 0.06 -0.36 -0.17 0.01 -0.05 -0.02 -0.01 0.00 0.01 37 1 0.01 0.00 0.00 -0.02 -0.01 0.01 0.19 0.26 -0.30 38 1 0.02 -0.01 0.01 -0.01 0.00 0.00 -0.15 0.24 -0.30 39 1 0.00 0.00 0.01 0.01 0.01 0.00 -0.05 0.05 -0.11 94 95 96 A A A Frequencies -- 1874.7285 1940.9277 2998.1192 Red. masses -- 13.0595 12.8650 1.0827 Frc consts -- 27.0430 28.5549 5.7338 IR Inten -- 493.7680 122.4378 12.1773 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.01 0.00 -0.01 0.02 -0.07 -0.04 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 -0.01 -0.01 0.01 0.00 -0.01 0.01 0.00 -0.01 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 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.00 0.01 0.00 0.00 0.01 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.01 0.00 0.00 0.00 0.00 0.00 15 6 0.01 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 16 6 -0.02 -0.04 -0.03 0.00 0.03 0.01 0.00 0.00 0.00 17 6 -0.04 0.01 -0.03 -0.03 0.03 -0.02 0.00 0.00 0.00 18 1 0.05 -0.05 0.05 0.07 -0.04 0.09 0.00 -0.03 -0.03 19 6 0.41 -0.14 0.32 0.49 -0.11 0.37 0.00 0.00 0.00 20 8 0.01 0.00 0.00 -0.01 0.04 0.00 0.00 0.00 0.00 21 6 0.30 0.44 0.31 -0.31 -0.37 -0.29 0.00 0.00 0.00 22 8 -0.23 -0.27 -0.22 0.19 0.22 0.18 0.00 0.00 0.00 23 8 -0.29 0.06 -0.22 -0.31 0.06 -0.24 0.00 0.00 0.00 24 1 0.02 -0.05 0.01 0.01 0.03 0.00 -0.01 0.00 0.01 25 1 -0.02 0.05 -0.01 0.02 -0.04 0.01 0.01 0.01 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.01 0.01 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 0.01 0.01 -0.01 -0.01 -0.01 0.01 0.00 0.00 -0.01 38 1 0.00 0.00 0.01 0.02 -0.01 0.01 0.01 0.00 0.00 39 1 0.00 -0.01 0.01 0.01 -0.01 -0.01 -0.31 0.83 0.45 97 98 99 A A A Frequencies -- 3033.2992 3040.7370 3132.0822 Red. masses -- 1.0824 1.0827 1.0868 Frc consts -- 5.8677 5.8982 6.2817 IR Inten -- 3.2099 5.5461 3.6501 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 1 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 0.01 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 -0.04 -0.06 -0.05 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.04 0.00 -0.07 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.06 -0.06 18 1 0.00 0.00 0.00 0.00 -0.04 -0.03 0.03 0.74 0.67 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.04 0.00 -0.06 -0.52 0.04 0.85 -0.03 0.00 0.04 25 1 0.45 0.70 0.55 0.03 0.05 0.04 0.00 0.00 0.00 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 29 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 32 1 0.00 -0.01 -0.01 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 -0.01 -0.01 0.00 37 1 -0.01 0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 38 1 0.00 0.00 -0.01 0.00 0.00 0.00 -0.01 -0.01 0.01 39 1 0.00 -0.01 -0.01 0.00 -0.01 -0.01 -0.02 0.03 0.02 100 101 102 A A A Frequencies -- 3167.0908 3176.8632 3177.7376 Red. masses -- 1.0847 1.0862 1.0864 Frc consts -- 6.4103 6.4587 6.4634 IR Inten -- 5.9983 8.4826 5.0518 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 -0.06 0.03 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.04 -0.01 0.00 0.00 0.00 5 6 0.00 0.00 0.00 0.02 0.01 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 0.00 0.00 0.00 -0.01 0.08 0.02 0.00 0.00 0.00 9 1 0.00 0.00 0.00 0.12 -0.07 0.01 0.00 0.00 0.00 10 1 0.00 0.00 0.00 -0.19 -0.12 -0.06 0.00 0.00 0.00 11 1 0.00 -0.02 -0.01 -0.04 0.48 0.11 0.00 0.00 0.00 12 1 -0.06 0.03 0.00 0.71 -0.38 0.04 0.01 0.00 0.00 13 6 0.03 0.03 -0.04 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.03 -0.03 0.04 0.00 0.00 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 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 -0.01 29 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 0.01 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.02 0.00 31 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 -0.02 32 1 0.00 0.00 0.00 0.00 0.00 0.00 0.15 0.71 0.27 33 1 0.00 0.00 0.00 0.01 0.00 0.00 -0.43 -0.19 0.04 34 1 0.00 0.00 0.00 0.00 0.00 0.00 0.21 -0.15 -0.12 35 1 0.00 0.01 0.00 0.00 -0.01 0.00 0.05 0.23 0.09 36 1 -0.02 -0.01 0.00 0.01 0.00 0.00 -0.15 -0.07 0.01 37 1 -0.36 0.39 -0.53 -0.04 0.04 -0.06 0.00 0.00 0.00 38 1 -0.32 -0.36 0.44 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 0.00 103 104 105 A A A Frequencies -- 3182.8718 3184.5821 3187.8777 Red. masses -- 1.0866 1.0868 1.0959 Frc consts -- 6.4855 6.4938 6.5618 IR Inten -- 1.1071 1.4385 17.6365 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 0.02 -0.01 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 -0.01 0.00 5 6 0.00 0.00 0.00 0.03 0.02 0.01 0.00 0.00 0.00 6 6 0.00 0.00 0.00 -0.04 0.02 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 0.00 -0.05 -0.01 0.00 0.01 0.00 8 1 0.00 0.00 0.00 -0.05 0.64 0.14 0.01 -0.10 -0.02 9 1 0.00 0.00 0.00 0.48 -0.26 0.02 -0.04 0.02 0.00 10 1 0.00 0.00 0.00 -0.31 -0.19 -0.10 -0.01 -0.01 0.00 11 1 0.00 0.00 0.00 0.00 0.09 0.02 0.00 0.06 0.01 12 1 0.00 0.00 0.00 -0.28 0.15 -0.02 0.04 -0.02 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.04 0.04 -0.04 14 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.03 0.03 -0.04 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 1 0.00 -0.01 -0.01 0.00 0.00 0.00 0.00 -0.01 -0.01 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.00 0.00 0.01 0.01 0.01 26 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 27 6 0.05 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 28 6 -0.01 -0.05 -0.02 0.00 0.00 0.00 0.00 0.00 0.00 29 6 -0.02 0.01 0.01 0.00 0.00 0.00 0.00 0.00 0.00 30 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 31 6 0.01 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 32 1 -0.08 -0.38 -0.14 0.00 0.00 0.00 -0.01 -0.03 -0.01 33 1 0.03 0.02 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 34 1 0.22 -0.16 -0.13 0.00 0.00 0.00 0.02 -0.02 -0.01 35 1 0.12 0.56 0.21 0.00 0.00 0.00 0.00 0.02 0.01 36 1 -0.55 -0.24 0.06 0.00 0.00 0.00 0.01 0.01 0.00 37 1 0.00 0.00 0.00 0.04 -0.04 0.05 0.31 -0.33 0.46 38 1 0.02 0.02 -0.02 -0.03 -0.03 0.04 -0.37 -0.41 0.50 39 1 0.00 0.00 0.00 0.00 0.01 0.00 0.00 0.01 0.00 106 107 108 A A A Frequencies -- 3192.1235 3192.3737 3200.0946 Red. masses -- 1.0904 1.0901 1.0940 Frc consts -- 6.5464 6.5453 6.6006 IR Inten -- 12.8193 8.1301 33.0050 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 -0.03 0.02 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.04 0.01 0.00 0.00 0.00 0.00 0.00 0.00 5 6 -0.04 -0.03 -0.01 -0.01 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 -0.05 -0.01 0.00 -0.01 0.00 0.00 0.00 0.00 8 1 -0.04 0.54 0.12 0.00 0.07 0.01 0.00 -0.01 0.00 9 1 0.00 -0.01 0.00 0.00 0.00 0.00 0.02 -0.01 0.00 10 1 0.47 0.30 0.15 0.06 0.04 0.02 -0.01 -0.01 0.00 11 1 0.03 -0.42 -0.10 0.00 -0.05 -0.01 0.00 -0.02 0.00 12 1 0.33 -0.18 0.02 0.04 -0.02 0.00 0.00 0.00 0.00 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 0.00 0.00 0.00 0.00 0.01 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 -0.01 0.00 0.00 0.04 0.02 0.00 -0.04 -0.02 0.00 28 6 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 -0.05 -0.02 29 6 0.00 0.00 0.00 0.04 -0.03 -0.02 0.00 0.01 0.00 30 6 0.00 0.00 0.00 -0.03 -0.01 0.00 -0.05 -0.02 0.00 31 6 0.00 0.00 0.00 -0.01 -0.03 -0.01 0.00 -0.02 -0.01 32 1 -0.01 -0.04 -0.02 0.07 0.33 0.12 0.04 0.23 0.09 33 1 -0.05 -0.02 0.00 0.37 0.16 -0.03 0.55 0.23 -0.05 34 1 0.06 -0.04 -0.03 -0.44 0.32 0.26 0.04 -0.04 -0.03 35 1 0.00 0.01 0.00 0.00 -0.04 -0.01 0.11 0.54 0.20 36 1 0.07 0.03 -0.01 -0.51 -0.23 0.05 0.44 0.19 -0.05 37 1 0.02 -0.02 0.03 0.02 -0.02 0.03 0.00 0.00 -0.01 38 1 -0.03 -0.03 0.04 -0.02 -0.02 0.02 0.00 0.00 0.00 39 1 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 0.00 109 110 111 A A A Frequencies -- 3201.1902 3210.8873 3212.0033 Red. masses -- 1.0940 1.0979 1.0979 Frc consts -- 6.6055 6.6690 6.6738 IR Inten -- 33.7855 24.7110 21.0285 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 0.02 -0.01 0.00 0.00 0.00 0.00 0.01 0.00 0.00 4 6 0.00 -0.05 -0.01 0.00 0.00 0.00 0.00 -0.03 -0.01 5 6 -0.02 -0.01 -0.01 0.00 0.00 0.00 -0.05 -0.03 -0.02 6 6 0.04 -0.02 0.00 0.00 0.00 0.00 -0.05 0.03 0.00 7 6 0.00 -0.04 -0.01 0.00 0.00 0.00 0.00 0.02 0.01 8 1 -0.03 0.39 0.09 0.00 -0.01 0.00 0.02 -0.25 -0.06 9 1 -0.49 0.26 -0.02 0.03 -0.02 0.00 0.53 -0.28 0.02 10 1 0.21 0.13 0.07 0.03 0.02 0.01 0.51 0.32 0.17 11 1 -0.04 0.61 0.14 0.00 0.02 0.00 -0.03 0.38 0.09 12 1 -0.22 0.12 -0.01 -0.01 0.00 0.00 -0.12 0.06 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 14 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 15 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 16 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 17 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 18 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 19 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 20 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 21 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 22 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 23 8 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 24 1 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 25 1 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 0.02 0.01 0.00 0.00 0.00 0.00 28 6 0.00 0.00 0.00 0.01 0.04 0.01 0.00 0.00 0.00 29 6 0.00 0.00 0.00 -0.04 0.03 0.03 0.00 0.00 0.00 30 6 0.00 0.00 0.00 -0.04 -0.02 0.00 0.00 0.00 0.00 31 6 0.00 0.00 0.00 0.00 -0.01 -0.01 0.00 0.00 0.00 32 1 0.00 0.01 0.00 0.03 0.15 0.06 0.00 -0.01 0.00 33 1 0.02 0.01 0.00 0.45 0.20 -0.04 -0.02 -0.01 0.00 34 1 0.00 0.00 0.00 0.49 -0.35 -0.29 -0.03 0.02 0.02 35 1 0.00 0.02 0.01 -0.09 -0.43 -0.16 0.00 0.02 0.01 36 1 0.02 0.01 0.00 -0.20 -0.09 0.02 0.01 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 0.01 0.01 -0.01 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 ------------------- - 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 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 6 and mass 12.00000 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 6 and mass 12.00000 Atom 18 has atomic number 1 and mass 1.00783 Atom 19 has atomic number 6 and mass 12.00000 Atom 20 has atomic number 8 and mass 15.99491 Atom 21 has atomic number 6 and mass 12.00000 Atom 22 has atomic number 8 and mass 15.99491 Atom 23 has atomic number 8 and mass 15.99491 Atom 24 has atomic number 1 and mass 1.00783 Atom 25 has atomic number 1 and mass 1.00783 Atom 26 has atomic number 6 and mass 12.00000 Atom 27 has atomic number 6 and mass 12.00000 Atom 28 has atomic number 6 and mass 12.00000 Atom 29 has atomic number 6 and mass 12.00000 Atom 30 has atomic number 6 and mass 12.00000 Atom 31 has atomic number 6 and mass 12.00000 Atom 32 has atomic number 1 and mass 1.00783 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 Molecular mass: 304.10994 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 4231.294963 10296.625879 12893.342411 X 0.999994 0.001726 -0.003146 Y -0.001686 0.999918 0.012709 Z 0.003167 -0.012703 0.999914 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02047 0.00841 0.00672 Rotational constants (GHZ): 0.42652 0.17528 0.13997 Zero-point vibrational energy 818940.7 (Joules/Mol) 195.73152 (Kcal/Mol) Warning -- explicit consideration of 26 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 22.28 49.55 56.51 67.21 101.02 (Kelvin) 109.54 171.42 211.61 251.93 273.22 313.98 333.01 363.16 433.48 485.33 528.25 597.79 602.47 602.73 692.77 713.49 749.94 774.36 822.12 853.33 892.59 912.11 914.63 932.16 953.20 1020.70 1032.63 1034.52 1081.59 1084.52 1105.98 1126.93 1160.47 1211.16 1237.73 1245.30 1267.52 1280.80 1332.81 1342.22 1358.56 1380.70 1389.27 1394.27 1399.56 1434.86 1438.05 1450.68 1464.30 1465.49 1467.83 1524.98 1525.83 1567.17 1569.52 1603.66 1604.96 1641.36 1717.42 1717.94 1746.00 1748.12 1750.46 1756.95 1765.81 1787.54 1790.62 1814.25 1851.63 1865.78 1893.86 1938.29 1956.19 1964.45 1965.63 1968.18 1985.68 1995.68 2057.68 2162.20 2163.07 2222.49 2224.68 2364.99 2367.05 2392.69 2395.48 2496.16 2697.31 2792.56 4313.62 4364.24 4374.94 4506.36 4556.73 4570.79 4572.05 4579.44 4581.90 4586.64 4592.75 4593.11 4604.22 4605.79 4619.74 4621.35 Zero-point correction= 0.311918 (Hartree/Particle) Thermal correction to Energy= 0.329823 Thermal correction to Enthalpy= 0.330767 Thermal correction to Gibbs Free Energy= 0.263323 Sum of electronic and zero-point Energies= -997.126340 Sum of electronic and thermal Energies= -997.108436 Sum of electronic and thermal Enthalpies= -997.107491 Sum of electronic and thermal Free Energies= -997.174935 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 206.967 71.282 141.947 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.033 Rotational 0.889 2.981 34.684 Vibrational 205.190 65.320 64.230 Vibration 1 0.593 1.986 7.142 Vibration 2 0.594 1.983 5.556 Vibration 3 0.594 1.981 5.295 Vibration 4 0.595 1.979 4.952 Vibration 5 0.598 1.968 4.147 Vibration 6 0.599 1.965 3.988 Vibration 7 0.609 1.933 3.114 Vibration 8 0.617 1.906 2.710 Vibration 9 0.627 1.873 2.380 Vibration 10 0.633 1.854 2.229 Vibration 11 0.646 1.813 1.974 Vibration 12 0.653 1.793 1.868 Vibration 13 0.664 1.759 1.714 Vibration 14 0.693 1.671 1.410 Vibration 15 0.718 1.601 1.225 Vibration 16 0.740 1.540 1.092 Vibration 17 0.779 1.437 0.907 Vibration 18 0.782 1.430 0.896 Vibration 19 0.782 1.429 0.896 Vibration 20 0.838 1.291 0.706 Vibration 21 0.851 1.259 0.668 Vibration 22 0.876 1.203 0.607 Vibration 23 0.893 1.166 0.569 Vibration 24 0.928 1.093 0.502 Vibration 25 0.951 1.046 0.462 Vibration 26 0.980 0.989 0.416 Q Log10(Q) Ln(Q) Total Bot 0.758424-121 -121.120088 -278.889309 Total V=0 0.224876D+23 22.351943 51.467251 Vib (Bot) 0.428842-136 -136.367703 -313.998239 Vib (Bot) 1 0.133801D+02 1.126460 2.593769 Vib (Bot) 2 0.601011D+01 0.778883 1.793444 Vib (Bot) 3 0.526858D+01 0.721694 1.661761 Vib (Bot) 4 0.442661D+01 0.646071 1.487634 Vib (Bot) 5 0.293731D+01 0.467949 1.077493 Vib (Bot) 6 0.270663D+01 0.432429 0.995704 Vib (Bot) 7 0.171559D+01 0.234413 0.539756 Vib (Bot) 8 0.137985D+01 0.139830 0.321971 Vib (Bot) 9 0.114900D+01 0.060320 0.138891 Vib (Bot) 10 0.105399D+01 0.022837 0.052584 Vib (Bot) 11 0.907072D+00 -0.042358 -0.097534 Vib (Bot) 12 0.850428D+00 -0.070363 -0.162016 Vib (Bot) 13 0.772340D+00 -0.112191 -0.258330 Vib (Bot) 14 0.630767D+00 -0.200131 -0.460818 Vib (Bot) 15 0.551393D+00 -0.258539 -0.595308 Vib (Bot) 16 0.496827D+00 -0.303794 -0.699513 Vib (Bot) 17 0.424071D+00 -0.372562 -0.857855 Vib (Bot) 18 0.419730D+00 -0.377030 -0.868144 Vib (Bot) 19 0.419499D+00 -0.377269 -0.868695 Vib (Bot) 20 0.346899D+00 -0.459797 -1.058722 Vib (Bot) 21 0.332626D+00 -0.478044 -1.100738 Vib (Bot) 22 0.309323D+00 -0.509588 -1.173369 Vib (Bot) 23 0.294876D+00 -0.530361 -1.221201 Vib (Bot) 24 0.268975D+00 -0.570288 -1.313137 Vib (Bot) 25 0.253552D+00 -0.595932 -1.372185 Vib (Bot) 26 0.235632D+00 -0.627766 -1.445486 Vib (V=0) 0.127154D+08 7.104329 16.358322 Vib (V=0) 1 0.138894D+02 1.142685 2.631129 Vib (V=0) 2 0.653088D+01 0.814972 1.876541 Vib (V=0) 3 0.579225D+01 0.762847 1.756521 Vib (V=0) 4 0.495476D+01 0.695022 1.600348 Vib (V=0) 5 0.347956D+01 0.541524 1.246906 Vib (V=0) 6 0.325243D+01 0.512207 1.179401 Vib (V=0) 7 0.228696D+01 0.359259 0.827225 Vib (V=0) 8 0.196764D+01 0.293946 0.676836 Vib (V=0) 9 0.175308D+01 0.243801 0.561372 Vib (V=0) 10 0.166657D+01 0.221825 0.510770 Vib (V=0) 11 0.153575D+01 0.186321 0.429019 Vib (V=0) 12 0.148652D+01 0.172172 0.396440 Vib (V=0) 13 0.142006D+01 0.152307 0.350699 Vib (V=0) 14 0.130490D+01 0.115578 0.266128 Vib (V=0) 15 0.124433D+01 0.094937 0.218601 Vib (V=0) 16 0.120487D+01 0.080939 0.186369 Vib (V=0) 17 0.115562D+01 0.062815 0.144636 Vib (V=0) 18 0.115282D+01 0.061761 0.142211 Vib (V=0) 19 0.115267D+01 0.061705 0.142082 Vib (V=0) 20 0.110855D+01 0.044757 0.103057 Vib (V=0) 21 0.110053D+01 0.041603 0.095795 Vib (V=0) 22 0.108795D+01 0.036607 0.084292 Vib (V=0) 23 0.108048D+01 0.033615 0.077401 Vib (V=0) 24 0.106776D+01 0.028472 0.065560 Vib (V=0) 25 0.106061D+01 0.025558 0.058849 Vib (V=0) 26 0.105274D+01 0.022321 0.051397 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.208450D+09 8.319001 19.155208 Rotational 0.848425D+07 6.928613 15.953722 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000004392 0.000007818 -0.000002032 2 6 0.000005607 0.000000126 0.000002432 3 6 -0.000002056 -0.000000949 -0.000006946 4 6 -0.000000859 -0.000003736 0.000006414 5 6 0.000003463 -0.000000674 0.000002187 6 6 -0.000003416 0.000000251 -0.000003238 7 6 -0.000004384 -0.000000441 0.000000385 8 1 0.000000163 0.000004120 0.000000104 9 1 -0.000000329 0.000000816 -0.000001124 10 1 -0.000001025 -0.000003012 -0.000000626 11 1 -0.000000660 -0.000003372 -0.000000032 12 1 0.000000290 -0.000002587 0.000001330 13 6 -0.000002675 -0.000004497 0.000003416 14 6 0.000001026 0.000000015 -0.000000455 15 6 0.000007034 0.000005295 -0.000001760 16 6 -0.000000468 -0.000000601 0.000005835 17 6 0.000002927 0.000000216 -0.000001758 18 1 -0.000002538 -0.000000079 -0.000000065 19 6 -0.000007200 0.000002320 -0.000014885 20 8 0.000011338 0.000008392 0.000001891 21 6 -0.000012374 -0.000001338 0.000004035 22 8 -0.000000267 0.000005382 -0.000001757 23 8 -0.000003616 0.000002413 -0.000002389 24 1 -0.000001083 0.000002823 -0.000001269 25 1 0.000000657 0.000000742 0.000001587 26 6 -0.000006354 -0.000003152 -0.000013790 27 6 0.000012082 -0.000004386 0.000007164 28 6 -0.000008502 0.000000996 0.000009921 29 6 -0.000001114 -0.000006105 -0.000012183 30 6 0.000012828 -0.000005087 0.000002482 31 6 -0.000009259 0.000006976 0.000008721 32 1 0.000001377 0.000000199 -0.000000145 33 1 -0.000001448 -0.000000355 0.000000254 34 1 -0.000001062 -0.000003591 0.000001234 35 1 -0.000000395 -0.000005463 0.000000093 36 1 0.000000045 -0.000003198 0.000000024 37 1 0.000002902 -0.000000275 0.000003018 38 1 0.000004492 0.000000285 0.000001406 39 1 0.000000461 0.000003712 0.000000519 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014885 RMS 0.000004690 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000011085 RMS 0.000001877 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 --- 0.00097 0.00215 0.00302 0.00370 0.00726 Eigenvalues --- 0.00840 0.01544 0.01642 0.01650 0.01725 Eigenvalues --- 0.01740 0.01752 0.01756 0.01777 0.01817 Eigenvalues --- 0.02138 0.02154 0.02368 0.02405 0.02497 Eigenvalues --- 0.02501 0.02676 0.02681 0.02767 0.02772 Eigenvalues --- 0.02831 0.02841 0.03155 0.03456 0.03598 Eigenvalues --- 0.04021 0.04332 0.04494 0.04688 0.04958 Eigenvalues --- 0.05291 0.05680 0.05751 0.05914 0.06506 Eigenvalues --- 0.08718 0.11063 0.11075 0.11524 0.11642 Eigenvalues --- 0.11708 0.12101 0.12149 0.12494 0.12513 Eigenvalues --- 0.12524 0.13026 0.13056 0.13243 0.14541 Eigenvalues --- 0.14880 0.15226 0.17120 0.18147 0.18825 Eigenvalues --- 0.19010 0.19091 0.19125 0.19507 0.19536 Eigenvalues --- 0.19661 0.20435 0.20846 0.21437 0.22948 Eigenvalues --- 0.23758 0.24573 0.24949 0.27756 0.28673 Eigenvalues --- 0.29376 0.29436 0.29648 0.30036 0.30570 Eigenvalues --- 0.30990 0.32609 0.32925 0.33096 0.33499 Eigenvalues --- 0.34734 0.35678 0.35687 0.35701 0.35757 Eigenvalues --- 0.35992 0.35995 0.36003 0.36069 0.36097 Eigenvalues --- 0.36158 0.36280 0.36292 0.41922 0.41953 Eigenvalues --- 0.42082 0.42223 0.47211 0.47273 0.47372 Eigenvalues --- 0.47454 0.51294 0.51363 0.58831 0.93496 Eigenvalues --- 0.95083 Angle between quadratic step and forces= 75.24 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00012420 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87970 0.00000 0.00000 0.00001 0.00001 2.87970 R2 2.85857 -0.00001 0.00000 -0.00003 -0.00003 2.85855 R3 2.96268 0.00000 0.00000 0.00002 0.00002 2.96269 R4 2.08108 0.00000 0.00000 0.00000 0.00000 2.08108 R5 2.64905 0.00000 0.00000 -0.00001 -0.00001 2.64904 R6 2.64461 0.00000 0.00000 0.00001 0.00001 2.64462 R7 2.63544 0.00000 0.00000 0.00002 0.00002 2.63545 R8 2.05567 0.00000 0.00000 0.00000 0.00000 2.05567 R9 2.63874 0.00000 0.00000 -0.00001 -0.00001 2.63873 R10 2.05388 0.00000 0.00000 0.00000 0.00000 2.05387 R11 2.63646 0.00000 0.00000 0.00001 0.00001 2.63648 R12 2.05339 0.00000 0.00000 0.00000 0.00000 2.05339 R13 2.63722 0.00000 0.00000 -0.00001 -0.00001 2.63722 R14 2.05332 0.00000 0.00000 0.00000 0.00000 2.05332 R15 2.05432 0.00000 0.00000 0.00000 0.00000 2.05432 R16 2.52213 0.00000 0.00000 0.00000 0.00000 2.52213 R17 2.05629 0.00000 0.00000 0.00000 0.00000 2.05629 R18 2.84940 0.00000 0.00000 0.00000 0.00000 2.84940 R19 2.05681 0.00000 0.00000 0.00000 0.00000 2.05681 R20 2.92688 0.00000 0.00000 0.00002 0.00002 2.92690 R21 2.07700 0.00000 0.00000 0.00000 0.00000 2.07699 R22 2.88935 0.00000 0.00000 -0.00001 -0.00001 2.88934 R23 2.91262 0.00000 0.00000 -0.00001 -0.00001 2.91262 R24 2.87939 0.00000 0.00000 0.00002 0.00002 2.87941 R25 2.07668 0.00000 0.00000 0.00000 0.00000 2.07668 R26 2.06268 0.00000 0.00000 0.00000 0.00000 2.06268 R27 2.87371 0.00000 0.00000 0.00002 0.00002 2.87373 R28 2.64694 -0.00001 0.00000 -0.00005 -0.00005 2.64689 R29 2.25935 0.00000 0.00000 0.00000 0.00000 2.25935 R30 2.62507 -0.00001 0.00000 -0.00004 -0.00004 2.62503 R31 2.26322 0.00000 0.00000 0.00000 0.00000 2.26322 R32 2.64731 0.00001 0.00000 0.00004 0.00004 2.64735 R33 2.64761 -0.00001 0.00000 -0.00003 -0.00003 2.64758 R34 2.63760 -0.00001 0.00000 -0.00003 -0.00003 2.63757 R35 2.05430 0.00000 0.00000 0.00000 0.00000 2.05430 R36 2.63787 0.00001 0.00000 0.00003 0.00003 2.63791 R37 2.05400 0.00000 0.00000 0.00000 0.00000 2.05400 R38 2.63789 -0.00001 0.00000 -0.00003 -0.00003 2.63787 R39 2.05341 0.00000 0.00000 0.00000 0.00000 2.05341 R40 2.63701 0.00001 0.00000 0.00003 0.00003 2.63704 R41 2.05375 0.00000 0.00000 0.00000 0.00000 2.05375 R42 2.05591 0.00000 0.00000 0.00000 0.00000 2.05591 A1 1.96707 0.00000 0.00000 0.00001 0.00001 1.96708 A2 1.94018 0.00000 0.00000 -0.00002 -0.00002 1.94017 A3 1.86626 0.00000 0.00000 0.00000 0.00000 1.86626 A4 1.93619 0.00000 0.00000 -0.00001 -0.00001 1.93619 A5 1.86888 0.00000 0.00000 0.00001 0.00001 1.86888 A6 1.88032 0.00000 0.00000 0.00001 0.00001 1.88033 A7 2.10697 0.00000 0.00000 0.00000 0.00000 2.10697 A8 2.10539 0.00000 0.00000 0.00000 0.00000 2.10538 A9 2.07077 0.00000 0.00000 0.00000 0.00000 2.07078 A10 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A11 2.08643 0.00000 0.00000 0.00001 0.00001 2.08643 A12 2.08927 0.00000 0.00000 -0.00001 -0.00001 2.08927 A13 2.09622 0.00000 0.00000 0.00000 0.00000 2.09622 A14 2.09020 0.00000 0.00000 -0.00001 -0.00001 2.09019 A15 2.09676 0.00000 0.00000 0.00001 0.00001 2.09677 A16 2.08755 0.00000 0.00000 0.00000 0.00000 2.08755 A17 2.09754 0.00000 0.00000 0.00000 0.00000 2.09755 A18 2.09809 0.00000 0.00000 0.00000 0.00000 2.09809 A19 2.09693 0.00000 0.00000 0.00000 0.00000 2.09693 A20 2.09755 0.00000 0.00000 0.00000 0.00000 2.09754 A21 2.08871 0.00000 0.00000 0.00000 0.00000 2.08871 A22 2.10745 0.00000 0.00000 0.00000 0.00000 2.10745 A23 2.08747 0.00000 0.00000 0.00001 0.00001 2.08747 A24 2.08825 0.00000 0.00000 0.00000 0.00000 2.08825 A25 2.18549 0.00000 0.00000 0.00001 0.00001 2.18550 A26 2.01365 0.00000 0.00000 0.00001 0.00001 2.01366 A27 2.08326 0.00000 0.00000 -0.00002 -0.00002 2.08324 A28 2.19130 0.00000 0.00000 0.00001 0.00001 2.19130 A29 2.07967 0.00000 0.00000 -0.00001 -0.00001 2.07966 A30 2.01216 0.00000 0.00000 0.00001 0.00001 2.01216 A31 1.95882 0.00000 0.00000 -0.00001 -0.00001 1.95881 A32 1.87924 0.00000 0.00000 0.00001 0.00001 1.87925 A33 1.95643 0.00000 0.00000 0.00000 0.00000 1.95643 A34 1.85009 0.00000 0.00000 -0.00002 -0.00002 1.85007 A35 1.95049 0.00000 0.00000 0.00002 0.00002 1.95051 A36 1.86128 0.00000 0.00000 0.00000 0.00000 1.86128 A37 2.07916 0.00000 0.00000 0.00002 0.00002 2.07918 A38 2.00079 0.00000 0.00000 -0.00003 -0.00003 2.00076 A39 1.88872 0.00000 0.00000 -0.00001 -0.00001 1.88871 A40 1.78118 0.00000 0.00000 0.00000 0.00000 1.78118 A41 1.87460 0.00000 0.00000 0.00001 0.00001 1.87460 A42 1.81903 0.00000 0.00000 0.00001 0.00001 1.81904 A43 1.98898 0.00000 0.00000 0.00001 0.00001 1.98899 A44 1.90517 0.00000 0.00000 -0.00002 -0.00002 1.90516 A45 1.89563 0.00000 0.00000 0.00002 0.00002 1.89565 A46 1.97351 0.00000 0.00000 0.00001 0.00001 1.97352 A47 1.77321 0.00000 0.00000 -0.00001 -0.00001 1.77320 A48 1.92193 0.00000 0.00000 -0.00002 -0.00002 1.92192 A49 1.89111 0.00000 0.00000 0.00001 0.00001 1.89113 A50 2.27598 0.00000 0.00000 -0.00001 -0.00001 2.27597 A51 2.11499 0.00000 0.00000 0.00000 0.00000 2.11499 A52 1.92847 0.00000 0.00000 0.00002 0.00002 1.92849 A53 1.88968 0.00000 0.00000 0.00000 0.00000 1.88968 A54 2.26445 0.00000 0.00000 0.00000 0.00000 2.26445 A55 2.12846 0.00000 0.00000 0.00000 0.00000 2.12847 A56 2.12104 0.00000 0.00000 -0.00002 -0.00002 2.12103 A57 2.09164 0.00000 0.00000 0.00002 0.00002 2.09167 A58 2.07014 0.00000 0.00000 -0.00001 -0.00001 2.07013 A59 2.10673 0.00000 0.00000 0.00000 0.00000 2.10674 A60 2.08554 0.00000 0.00000 -0.00001 -0.00001 2.08553 A61 2.09085 0.00000 0.00000 0.00001 0.00001 2.09086 A62 2.09779 0.00000 0.00000 0.00000 0.00000 2.09779 A63 2.08948 0.00000 0.00000 0.00001 0.00001 2.08949 A64 2.09591 0.00000 0.00000 -0.00001 -0.00001 2.09589 A65 2.08699 0.00000 0.00000 0.00000 0.00000 2.08699 A66 2.09799 0.00000 0.00000 -0.00001 -0.00001 2.09798 A67 2.09819 0.00000 0.00000 0.00001 0.00001 2.09821 A68 2.09611 0.00000 0.00000 0.00000 0.00000 2.09611 A69 2.09712 0.00000 0.00000 0.00002 0.00002 2.09713 A70 2.08995 0.00000 0.00000 -0.00002 -0.00002 2.08994 A71 2.10861 0.00000 0.00000 0.00000 0.00000 2.10861 A72 2.08395 0.00000 0.00000 0.00001 0.00001 2.08396 A73 2.09063 0.00000 0.00000 -0.00002 -0.00002 2.09061 D1 -0.78446 0.00000 0.00000 0.00009 0.00009 -0.78437 D2 2.36829 0.00000 0.00000 0.00010 0.00010 2.36840 D3 1.40181 0.00000 0.00000 0.00008 0.00008 1.40189 D4 -1.72862 0.00000 0.00000 0.00009 0.00009 -1.72853 D5 -2.83340 0.00000 0.00000 0.00008 0.00008 -2.83332 D6 0.31935 0.00000 0.00000 0.00009 0.00009 0.31945 D7 2.56416 0.00000 0.00000 0.00001 0.00001 2.56417 D8 -0.62062 0.00000 0.00000 0.00002 0.00002 -0.62060 D9 0.37572 0.00000 0.00000 0.00003 0.00003 0.37576 D10 -2.80906 0.00000 0.00000 0.00004 0.00004 -2.80901 D11 -1.67163 0.00000 0.00000 0.00002 0.00002 -1.67161 D12 1.42677 0.00000 0.00000 0.00003 0.00003 1.42680 D13 -2.88214 0.00000 0.00000 0.00003 0.00003 -2.88211 D14 -0.65728 0.00000 0.00000 0.00003 0.00003 -0.65725 D15 1.43853 0.00000 0.00000 0.00001 0.00001 1.43854 D16 -0.67870 0.00000 0.00000 0.00002 0.00002 -0.67867 D17 1.54616 0.00000 0.00000 0.00003 0.00003 1.54619 D18 -2.64122 0.00000 0.00000 0.00001 0.00001 -2.64121 D19 1.36165 0.00000 0.00000 0.00003 0.00003 1.36168 D20 -2.69668 0.00000 0.00000 0.00004 0.00004 -2.69664 D21 -0.60087 0.00000 0.00000 0.00002 0.00002 -0.60085 D22 -3.13021 0.00000 0.00000 0.00003 0.00003 -3.13018 D23 0.02092 0.00000 0.00000 0.00002 0.00002 0.02094 D24 0.00044 0.00000 0.00000 0.00001 0.00001 0.00046 D25 -3.13161 0.00000 0.00000 0.00000 0.00000 -3.13160 D26 3.13021 0.00000 0.00000 -0.00003 -0.00003 3.13018 D27 -0.00473 0.00000 0.00000 -0.00005 -0.00005 -0.00478 D28 -0.00045 0.00000 0.00000 -0.00002 -0.00002 -0.00047 D29 -3.13540 0.00000 0.00000 -0.00004 -0.00004 -3.13543 D30 -0.00064 0.00000 0.00000 0.00000 0.00000 -0.00064 D31 -3.13841 0.00000 0.00000 0.00001 0.00001 -3.13840 D32 3.13140 0.00000 0.00000 0.00001 0.00001 3.13141 D33 -0.00638 0.00000 0.00000 0.00002 0.00002 -0.00635 D34 0.00083 0.00000 0.00000 -0.00001 -0.00001 0.00082 D35 -3.13955 0.00000 0.00000 -0.00002 -0.00002 -3.13957 D36 3.13859 0.00000 0.00000 -0.00002 -0.00002 3.13856 D37 -0.00179 0.00000 0.00000 -0.00003 -0.00003 -0.00182 D38 -0.00084 0.00000 0.00000 0.00001 0.00001 -0.00083 D39 3.14070 0.00000 0.00000 0.00000 0.00000 3.14070 D40 3.13954 0.00000 0.00000 0.00001 0.00001 3.13955 D41 -0.00210 0.00000 0.00000 0.00001 0.00001 -0.00209 D42 0.00066 0.00000 0.00000 0.00001 0.00001 0.00067 D43 3.13560 0.00000 0.00000 0.00003 0.00003 3.13563 D44 -3.14088 0.00000 0.00000 0.00001 0.00001 -3.14087 D45 -0.00594 0.00000 0.00000 0.00003 0.00003 -0.00591 D46 -0.01651 0.00000 0.00000 -0.00002 -0.00002 -0.01653 D47 3.11309 0.00000 0.00000 0.00000 0.00000 3.11309 D48 -3.11333 0.00000 0.00000 -0.00003 -0.00003 -3.11336 D49 0.01627 0.00000 0.00000 -0.00001 -0.00001 0.01626 D50 -0.02173 0.00000 0.00000 -0.00005 -0.00005 -0.02179 D51 2.00777 0.00000 0.00000 -0.00008 -0.00008 2.00770 D52 -2.23362 0.00000 0.00000 -0.00006 -0.00006 -2.23369 D53 3.13144 0.00000 0.00000 -0.00007 -0.00007 3.13137 D54 -1.12223 0.00000 0.00000 -0.00009 -0.00009 -1.12233 D55 0.91955 0.00000 0.00000 -0.00008 -0.00008 0.91947 D56 -0.33267 0.00000 0.00000 0.00010 0.00010 -0.33257 D57 1.78328 0.00000 0.00000 0.00009 0.00009 1.78337 D58 -2.47854 0.00000 0.00000 0.00008 0.00008 -2.47846 D59 -2.37966 0.00000 0.00000 0.00010 0.00010 -2.37956 D60 -0.26371 0.00000 0.00000 0.00010 0.00010 -0.26361 D61 1.75766 0.00000 0.00000 0.00009 0.00009 1.75775 D62 1.88241 0.00000 0.00000 0.00010 0.00010 1.88251 D63 -2.28482 0.00000 0.00000 0.00010 0.00010 -2.28473 D64 -0.26345 0.00000 0.00000 0.00008 0.00008 -0.26337 D65 0.74145 0.00000 0.00000 0.00015 0.00015 0.74160 D66 -2.42949 0.00000 0.00000 0.00019 0.00019 -2.42930 D67 -1.47493 0.00000 0.00000 0.00015 0.00015 -1.47478 D68 1.63732 0.00000 0.00000 0.00019 0.00019 1.63751 D69 2.79398 0.00000 0.00000 0.00017 0.00017 2.79415 D70 -0.37695 0.00000 0.00000 0.00020 0.00020 -0.37675 D71 0.69847 0.00000 0.00000 -0.00009 -0.00009 0.69838 D72 -1.49065 0.00000 0.00000 -0.00008 -0.00008 -1.49073 D73 2.73348 0.00000 0.00000 -0.00006 -0.00006 2.73342 D74 -1.52456 0.00000 0.00000 -0.00007 -0.00007 -1.52462 D75 2.56951 0.00000 0.00000 -0.00006 -0.00006 2.56945 D76 0.51046 0.00000 0.00000 -0.00004 -0.00004 0.51041 D77 2.85128 0.00000 0.00000 -0.00008 -0.00008 2.85120 D78 0.66216 0.00000 0.00000 -0.00007 -0.00007 0.66209 D79 -1.39689 0.00000 0.00000 -0.00005 -0.00005 -1.39695 D80 -2.71150 0.00000 0.00000 0.00000 0.00000 -2.71150 D81 0.46716 0.00000 0.00000 -0.00001 -0.00001 0.46716 D82 -0.43903 0.00000 0.00000 0.00002 0.00002 -0.43901 D83 2.73964 0.00000 0.00000 0.00001 0.00001 2.73965 D84 1.51044 0.00000 0.00000 0.00003 0.00003 1.51047 D85 -1.59407 0.00000 0.00000 0.00002 0.00002 -1.59406 D86 1.65994 0.00000 0.00000 0.00006 0.00006 1.66000 D87 -1.43058 0.00000 0.00000 0.00005 0.00005 -1.43053 D88 -0.44204 0.00000 0.00000 0.00004 0.00004 -0.44200 D89 2.75062 0.00000 0.00000 0.00004 0.00004 2.75066 D90 -2.53789 0.00000 0.00000 0.00004 0.00004 -2.53785 D91 0.65478 0.00000 0.00000 0.00003 0.00003 0.65481 D92 0.18002 0.00000 0.00000 -0.00003 -0.00003 0.17998 D93 -3.00703 0.00000 0.00000 -0.00003 -0.00003 -3.00705 D94 0.17185 0.00000 0.00000 0.00001 0.00001 0.17186 D95 -3.00334 0.00000 0.00000 0.00002 0.00002 -3.00332 D96 3.10803 0.00000 0.00000 0.00004 0.00004 3.10807 D97 -0.04566 0.00000 0.00000 0.00003 0.00003 -0.04563 D98 -0.00457 0.00000 0.00000 0.00000 0.00000 -0.00457 D99 3.12492 0.00000 0.00000 0.00000 0.00000 3.12492 D100 -3.10901 0.00000 0.00000 -0.00004 -0.00004 -3.10905 D101 0.03200 0.00000 0.00000 -0.00006 -0.00006 0.03195 D102 0.00409 0.00000 0.00000 0.00000 0.00000 0.00409 D103 -3.13808 0.00000 0.00000 -0.00002 -0.00002 -3.13810 D104 0.00220 0.00000 0.00000 0.00001 0.00001 0.00220 D105 3.13940 0.00000 0.00000 0.00000 0.00000 3.13940 D106 -3.12726 0.00000 0.00000 0.00001 0.00001 -3.12725 D107 0.00995 0.00000 0.00000 0.00000 0.00000 0.00995 D108 0.00075 0.00000 0.00000 -0.00001 -0.00001 0.00074 D109 3.13795 0.00000 0.00000 -0.00001 -0.00001 3.13793 D110 -3.13644 0.00000 0.00000 0.00000 0.00000 -3.13644 D111 0.00076 0.00000 0.00000 -0.00001 -0.00001 0.00075 D112 -0.00123 0.00000 0.00000 0.00001 0.00001 -0.00122 D113 3.13589 0.00000 0.00000 0.00000 0.00000 3.13589 D114 -3.13842 0.00000 0.00000 0.00001 0.00001 -3.13841 D115 -0.00131 0.00000 0.00000 0.00001 0.00001 -0.00130 D116 -0.00123 0.00000 0.00000 0.00000 0.00000 -0.00123 D117 3.14094 0.00000 0.00000 0.00002 0.00002 3.14096 D118 -3.13836 0.00000 0.00000 0.00000 0.00000 -3.13836 D119 0.00381 0.00000 0.00000 0.00002 0.00002 0.00383 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000676 0.001800 YES RMS Displacement 0.000124 0.001200 YES Predicted change in Energy=-2.476504D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5239 -DE/DX = 0.0 ! ! R2 R(1,13) 1.5127 -DE/DX = 0.0 ! ! R3 R(1,17) 1.5678 -DE/DX = 0.0 ! ! R4 R(1,39) 1.1013 -DE/DX = 0.0 ! ! R5 R(2,3) 1.4018 -DE/DX = 0.0 ! ! R6 R(2,7) 1.3995 -DE/DX = 0.0 ! ! R7 R(3,4) 1.3946 -DE/DX = 0.0 ! ! R8 R(3,12) 1.0878 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3964 -DE/DX = 0.0 ! ! R10 R(4,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(5,6) 1.3952 -DE/DX = 0.0 ! ! R12 R(5,10) 1.0866 -DE/DX = 0.0 ! ! R13 R(6,7) 1.3956 -DE/DX = 0.0 ! ! R14 R(6,9) 1.0866 -DE/DX = 0.0 ! ! R15 R(7,8) 1.0871 -DE/DX = 0.0 ! ! R16 R(13,14) 1.3347 -DE/DX = 0.0 ! ! R17 R(13,38) 1.0881 -DE/DX = 0.0 ! ! R18 R(14,15) 1.5078 -DE/DX = 0.0 ! ! R19 R(14,37) 1.0884 -DE/DX = 0.0 ! ! R20 R(15,16) 1.5488 -DE/DX = 0.0 ! ! R21 R(15,25) 1.0991 -DE/DX = 0.0 ! ! R22 R(15,26) 1.529 -DE/DX = 0.0 ! ! R23 R(16,17) 1.5413 -DE/DX = 0.0 ! ! R24 R(16,21) 1.5237 -DE/DX = 0.0 ! ! R25 R(16,24) 1.0989 -DE/DX = 0.0 ! ! R26 R(17,18) 1.0915 -DE/DX = 0.0 ! ! R27 R(17,19) 1.5207 -DE/DX = 0.0 ! ! R28 R(19,20) 1.4007 -DE/DX = 0.0 ! ! R29 R(19,23) 1.1956 -DE/DX = 0.0 ! ! R30 R(20,21) 1.3891 -DE/DX = 0.0 ! ! R31 R(21,22) 1.1976 -DE/DX = 0.0 ! ! R32 R(26,27) 1.4009 -DE/DX = 0.0 ! ! R33 R(26,31) 1.4011 -DE/DX = 0.0 ! ! R34 R(27,28) 1.3958 -DE/DX = 0.0 ! ! R35 R(27,36) 1.0871 -DE/DX = 0.0 ! ! R36 R(28,29) 1.3959 -DE/DX = 0.0 ! ! R37 R(28,35) 1.0869 -DE/DX = 0.0 ! ! R38 R(29,30) 1.3959 -DE/DX = 0.0 ! ! R39 R(29,34) 1.0866 -DE/DX = 0.0 ! ! R40 R(30,31) 1.3954 -DE/DX = 0.0 ! ! R41 R(30,33) 1.0868 -DE/DX = 0.0 ! ! R42 R(31,32) 1.0879 -DE/DX = 0.0 ! ! A1 A(2,1,13) 112.705 -DE/DX = 0.0 ! ! A2 A(2,1,17) 111.1644 -DE/DX = 0.0 ! ! A3 A(2,1,39) 106.9288 -DE/DX = 0.0 ! ! A4 A(13,1,17) 110.9356 -DE/DX = 0.0 ! ! A5 A(13,1,39) 107.0788 -DE/DX = 0.0 ! ! A6 A(17,1,39) 107.7346 -DE/DX = 0.0 ! ! A7 A(1,2,3) 120.7206 -DE/DX = 0.0 ! ! A8 A(1,2,7) 120.6298 -DE/DX = 0.0 ! ! A9 A(3,2,7) 118.6466 -DE/DX = 0.0 ! ! A10 A(2,3,4) 120.7477 -DE/DX = 0.0 ! ! A11 A(2,3,12) 119.5436 -DE/DX = 0.0 ! ! A12 A(4,3,12) 119.7065 -DE/DX = 0.0 ! ! A13 A(3,4,5) 120.1046 -DE/DX = 0.0 ! ! A14 A(3,4,11) 119.7595 -DE/DX = 0.0 ! ! A15 A(5,4,11) 120.1356 -DE/DX = 0.0 ! ! A16 A(4,5,6) 119.6079 -DE/DX = 0.0 ! ! A17 A(4,5,10) 120.1804 -DE/DX = 0.0 ! ! A18 A(6,5,10) 120.2117 -DE/DX = 0.0 ! ! A19 A(5,6,7) 120.1452 -DE/DX = 0.0 ! ! A20 A(5,6,9) 120.1806 -DE/DX = 0.0 ! ! A21 A(7,6,9) 119.6742 -DE/DX = 0.0 ! ! A22 A(2,7,6) 120.748 -DE/DX = 0.0 ! ! A23 A(2,7,8) 119.603 -DE/DX = 0.0 ! ! A24 A(6,7,8) 119.6479 -DE/DX = 0.0 ! ! A25 A(1,13,14) 125.2192 -DE/DX = 0.0 ! ! A26 A(1,13,38) 115.3735 -DE/DX = 0.0 ! ! A27 A(14,13,38) 119.362 -DE/DX = 0.0 ! ! A28 A(13,14,15) 125.5521 -DE/DX = 0.0 ! ! A29 A(13,14,37) 119.1565 -DE/DX = 0.0 ! ! A30 A(15,14,37) 115.2881 -DE/DX = 0.0 ! ! A31 A(14,15,16) 112.2321 -DE/DX = 0.0 ! ! A32 A(14,15,25) 107.6724 -DE/DX = 0.0 ! ! A33 A(14,15,26) 112.0953 -DE/DX = 0.0 ! ! A34 A(16,15,25) 106.0021 -DE/DX = 0.0 ! ! A35 A(16,15,26) 111.7548 -DE/DX = 0.0 ! ! A36 A(25,15,26) 106.6435 -DE/DX = 0.0 ! ! A37 A(15,16,17) 119.1271 -DE/DX = 0.0 ! ! A38 A(15,16,21) 114.6368 -DE/DX = 0.0 ! ! A39 A(15,16,24) 108.2156 -DE/DX = 0.0 ! ! A40 A(17,16,21) 102.0539 -DE/DX = 0.0 ! ! A41 A(17,16,24) 107.4065 -DE/DX = 0.0 ! ! A42 A(21,16,24) 104.2228 -DE/DX = 0.0 ! ! A43 A(1,17,16) 113.9603 -DE/DX = 0.0 ! ! A44 A(1,17,18) 109.1584 -DE/DX = 0.0 ! ! A45 A(1,17,19) 108.6114 -DE/DX = 0.0 ! ! A46 A(16,17,18) 113.0737 -DE/DX = 0.0 ! ! A47 A(16,17,19) 101.5973 -DE/DX = 0.0 ! ! A48 A(18,17,19) 110.1186 -DE/DX = 0.0 ! ! A49 A(17,19,20) 108.3528 -DE/DX = 0.0 ! ! A50 A(17,19,23) 130.4038 -DE/DX = 0.0 ! ! A51 A(20,19,23) 121.1802 -DE/DX = 0.0 ! ! A52 A(19,20,21) 110.4932 -DE/DX = 0.0 ! ! A53 A(16,21,20) 108.2706 -DE/DX = 0.0 ! ! A54 A(16,21,22) 129.7435 -DE/DX = 0.0 ! ! A55 A(20,21,22) 121.952 -DE/DX = 0.0 ! ! A56 A(15,26,27) 121.5269 -DE/DX = 0.0 ! ! A57 A(15,26,31) 119.8423 -DE/DX = 0.0 ! ! A58 A(27,26,31) 118.61 -DE/DX = 0.0 ! ! A59 A(26,27,28) 120.707 -DE/DX = 0.0 ! ! A60 A(26,27,36) 119.4926 -DE/DX = 0.0 ! ! A61 A(28,27,36) 119.7968 -DE/DX = 0.0 ! ! A62 A(27,28,29) 120.1944 -DE/DX = 0.0 ! ! A63 A(27,28,35) 119.7185 -DE/DX = 0.0 ! ! A64 A(29,28,35) 120.0866 -DE/DX = 0.0 ! ! A65 A(28,29,30) 119.5758 -DE/DX = 0.0 ! ! A66 A(28,29,34) 120.206 -DE/DX = 0.0 ! ! A67 A(30,29,34) 120.2177 -DE/DX = 0.0 ! ! A68 A(29,30,31) 120.098 -DE/DX = 0.0 ! ! A69 A(29,30,33) 120.156 -DE/DX = 0.0 ! ! A70 A(31,30,33) 119.7455 -DE/DX = 0.0 ! ! A71 A(26,31,30) 120.8143 -DE/DX = 0.0 ! ! A72 A(26,31,32) 119.4013 -DE/DX = 0.0 ! ! A73 A(30,31,32) 119.7844 -DE/DX = 0.0 ! ! D1 D(13,1,2,3) -44.946 -DE/DX = 0.0 ! ! D2 D(13,1,2,7) 135.6932 -DE/DX = 0.0 ! ! D3 D(17,1,2,3) 80.3179 -DE/DX = 0.0 ! ! D4 D(17,1,2,7) -99.0429 -DE/DX = 0.0 ! ! D5 D(39,1,2,3) -162.3416 -DE/DX = 0.0 ! ! D6 D(39,1,2,7) 18.2976 -DE/DX = 0.0 ! ! D7 D(2,1,13,14) 146.9155 -DE/DX = 0.0 ! ! D8 D(2,1,13,38) -35.5589 -DE/DX = 0.0 ! ! D9 D(17,1,13,14) 21.5273 -DE/DX = 0.0 ! ! D10 D(17,1,13,38) -160.9471 -DE/DX = 0.0 ! ! D11 D(39,1,13,14) -95.7776 -DE/DX = 0.0 ! ! D12 D(39,1,13,38) 81.748 -DE/DX = 0.0 ! ! D13 D(2,1,17,16) -165.1342 -DE/DX = 0.0 ! ! D14 D(2,1,17,18) -37.6595 -DE/DX = 0.0 ! ! D15 D(2,1,17,19) 82.4215 -DE/DX = 0.0 ! ! D16 D(13,1,17,16) -38.8864 -DE/DX = 0.0 ! ! D17 D(13,1,17,18) 88.5884 -DE/DX = 0.0 ! ! D18 D(13,1,17,19) -151.3306 -DE/DX = 0.0 ! ! D19 D(39,1,17,16) 78.0169 -DE/DX = 0.0 ! ! D20 D(39,1,17,18) -154.5083 -DE/DX = 0.0 ! ! D21 D(39,1,17,19) -34.4274 -DE/DX = 0.0 ! ! D22 D(1,2,3,4) -179.3479 -DE/DX = 0.0 ! ! D23 D(1,2,3,12) 1.1989 -DE/DX = 0.0 ! ! D24 D(7,2,3,4) 0.0254 -DE/DX = 0.0 ! ! D25 D(7,2,3,12) -179.4278 -DE/DX = 0.0 ! ! D26 D(1,2,7,6) 179.3479 -DE/DX = 0.0 ! ! D27 D(1,2,7,8) -0.2712 -DE/DX = 0.0 ! ! D28 D(3,2,7,6) -0.026 -DE/DX = 0.0 ! ! D29 D(3,2,7,8) -179.645 -DE/DX = 0.0 ! ! D30 D(2,3,4,5) -0.0365 -DE/DX = 0.0 ! ! D31 D(2,3,4,11) -179.8178 -DE/DX = 0.0 ! ! D32 D(12,3,4,5) 179.4158 -DE/DX = 0.0 ! ! D33 D(12,3,4,11) -0.3654 -DE/DX = 0.0 ! ! D34 D(3,4,5,6) 0.0474 -DE/DX = 0.0 ! ! D35 D(3,4,5,10) -179.8831 -DE/DX = 0.0 ! ! D36 D(11,4,5,6) 179.8278 -DE/DX = 0.0 ! ! D37 D(11,4,5,10) -0.1027 -DE/DX = 0.0 ! ! D38 D(4,5,6,7) -0.048 -DE/DX = 0.0 ! ! D39 D(4,5,6,9) 179.949 -DE/DX = 0.0 ! ! D40 D(10,5,6,7) 179.8825 -DE/DX = 0.0 ! ! D41 D(10,5,6,9) -0.1205 -DE/DX = 0.0 ! ! D42 D(5,6,7,2) 0.0377 -DE/DX = 0.0 ! ! D43 D(5,6,7,8) 179.6566 -DE/DX = 0.0 ! ! D44 D(9,6,7,2) -179.9593 -DE/DX = 0.0 ! ! D45 D(9,6,7,8) -0.3404 -DE/DX = 0.0 ! ! D46 D(1,13,14,15) -0.9462 -DE/DX = 0.0 ! ! D47 D(1,13,14,37) 178.3666 -DE/DX = 0.0 ! ! D48 D(38,13,14,15) -178.3809 -DE/DX = 0.0 ! ! D49 D(38,13,14,37) 0.9319 -DE/DX = 0.0 ! ! D50 D(13,14,15,16) -1.2453 -DE/DX = 0.0 ! ! D51 D(13,14,15,25) 115.0369 -DE/DX = 0.0 ! ! D52 D(13,14,15,26) -127.9772 -DE/DX = 0.0 ! ! D53 D(37,14,15,16) 179.4184 -DE/DX = 0.0 ! ! D54 D(37,14,15,25) -64.2993 -DE/DX = 0.0 ! ! D55 D(37,14,15,26) 52.6865 -DE/DX = 0.0 ! ! D56 D(14,15,16,17) -19.0608 -DE/DX = 0.0 ! ! D57 D(14,15,16,21) 102.1743 -DE/DX = 0.0 ! ! D58 D(14,15,16,24) -142.0098 -DE/DX = 0.0 ! ! D59 D(25,15,16,17) -136.3445 -DE/DX = 0.0 ! ! D60 D(25,15,16,21) -15.1094 -DE/DX = 0.0 ! ! D61 D(25,15,16,24) 100.7065 -DE/DX = 0.0 ! ! D62 D(26,15,16,17) 107.8542 -DE/DX = 0.0 ! ! D63 D(26,15,16,21) -130.9108 -DE/DX = 0.0 ! ! D64 D(26,15,16,24) -15.0948 -DE/DX = 0.0 ! ! D65 D(14,15,26,27) 42.4817 -DE/DX = 0.0 ! ! D66 D(14,15,26,31) -139.1994 -DE/DX = 0.0 ! ! D67 D(16,15,26,27) -84.5074 -DE/DX = 0.0 ! ! D68 D(16,15,26,31) 93.8115 -DE/DX = 0.0 ! ! D69 D(25,15,26,27) 160.0832 -DE/DX = 0.0 ! ! D70 D(25,15,26,31) -21.5979 -DE/DX = 0.0 ! ! D71 D(15,16,17,1) 40.0192 -DE/DX = 0.0 ! ! D72 D(15,16,17,18) -85.408 -DE/DX = 0.0 ! ! D73 D(15,16,17,19) 156.6169 -DE/DX = 0.0 ! ! D74 D(21,16,17,1) -87.3507 -DE/DX = 0.0 ! ! D75 D(21,16,17,18) 147.2221 -DE/DX = 0.0 ! ! D76 D(21,16,17,19) 29.247 -DE/DX = 0.0 ! ! D77 D(24,16,17,1) 163.3662 -DE/DX = 0.0 ! ! D78 D(24,16,17,18) 37.939 -DE/DX = 0.0 ! ! D79 D(24,16,17,19) -80.0361 -DE/DX = 0.0 ! ! D80 D(15,16,21,20) -155.3577 -DE/DX = 0.0 ! ! D81 D(15,16,21,22) 26.7665 -DE/DX = 0.0 ! ! D82 D(17,16,21,20) -25.1544 -DE/DX = 0.0 ! ! D83 D(17,16,21,22) 156.9698 -DE/DX = 0.0 ! ! D84 D(24,16,21,20) 86.5421 -DE/DX = 0.0 ! ! D85 D(24,16,21,22) -91.3337 -DE/DX = 0.0 ! ! D86 D(1,17,19,20) 95.1075 -DE/DX = 0.0 ! ! D87 D(1,17,19,23) -81.9664 -DE/DX = 0.0 ! ! D88 D(16,17,19,20) -25.3271 -DE/DX = 0.0 ! ! D89 D(16,17,19,23) 157.5991 -DE/DX = 0.0 ! ! D90 D(18,17,19,20) -145.4102 -DE/DX = 0.0 ! ! D91 D(18,17,19,23) 37.5159 -DE/DX = 0.0 ! ! D92 D(17,19,20,21) 10.3143 -DE/DX = 0.0 ! ! D93 D(23,19,20,21) -172.2899 -DE/DX = 0.0 ! ! D94 D(19,20,21,16) 9.8461 -DE/DX = 0.0 ! ! D95 D(19,20,21,22) -172.0789 -DE/DX = 0.0 ! ! D96 D(15,26,27,28) 178.0772 -DE/DX = 0.0 ! ! D97 D(15,26,27,36) -2.6162 -DE/DX = 0.0 ! ! D98 D(31,26,27,28) -0.2618 -DE/DX = 0.0 ! ! D99 D(31,26,27,36) 179.0447 -DE/DX = 0.0 ! ! D100 D(15,26,31,30) -178.1334 -DE/DX = 0.0 ! ! D101 D(15,26,31,32) 1.8337 -DE/DX = 0.0 ! ! D102 D(27,26,31,30) 0.2344 -DE/DX = 0.0 ! ! D103 D(27,26,31,32) -179.7986 -DE/DX = 0.0 ! ! D104 D(26,27,28,29) 0.1259 -DE/DX = 0.0 ! ! D105 D(26,27,28,35) 179.8744 -DE/DX = 0.0 ! ! D106 D(36,27,28,29) -179.1786 -DE/DX = 0.0 ! ! D107 D(36,27,28,35) 0.5699 -DE/DX = 0.0 ! ! D108 D(27,28,29,30) 0.0428 -DE/DX = 0.0 ! ! D109 D(27,28,29,34) 179.791 -DE/DX = 0.0 ! ! D110 D(35,28,29,30) -179.7048 -DE/DX = 0.0 ! ! D111 D(35,28,29,34) 0.0434 -DE/DX = 0.0 ! ! D112 D(28,29,30,31) -0.0702 -DE/DX = 0.0 ! ! D113 D(28,29,30,33) 179.673 -DE/DX = 0.0 ! ! D114 D(34,29,30,31) -179.8184 -DE/DX = 0.0 ! ! D115 D(34,29,30,33) -0.0751 -DE/DX = 0.0 ! ! D116 D(29,30,31,26) -0.0706 -DE/DX = 0.0 ! ! D117 D(29,30,31,32) 179.9625 -DE/DX = 0.0 ! ! D118 D(33,30,31,26) -179.8149 -DE/DX = 0.0 ! ! 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